vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex
MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.04.19 11:19:37
running on 32 total cores
distrk: each k-point on 32 cores, 1 groups
distr: one band on NCORE= 1 cores, 32 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = M6_101_0.02_D2_accurate_750_131_e5
PREC = Accurate
ENCUT = 750
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
IVDW = 1
LVDW = .TRUE.
VDW_S6 = 0.75
VDW_SCALING = 0.75
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.02 0.73 0.32 1.36
NPAR = 32
POTCAR: PAW_PBE S 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Mg 13Apr2007
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE S 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE Mg 13Apr2007
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
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 5
number of lm-projection operators is LMMAX = 13
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE S 06Sep2000 :
energy of atom 1 EATOM= -276.8230
kinetic energy error for atom= 0.0006 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.0059 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0002 (will be added to EATOM!!)
PAW_PBE Mg 13Apr2007 :
energy of atom 4 EATOM= -23.0369
kinetic energy error for atom= 0.0000 (will be added to EATOM!!)
POSCAR: M6_101_0.02_D2_accurate_750_131_e5
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 0.300 0.697 0.189- 11 1.48 15 1.50 33 1.50 13 1.50
2 0.800 0.303 0.189- 12 1.48 16 1.50 34 1.50 14 1.50
3 0.049 0.197 0.194- 37 1.48 49 1.50 9 1.50 43 1.50
4 0.549 0.803 0.194- 38 1.48 50 1.50 10 1.50 44 1.50
5 0.391 0.197 0.375- 39 1.48 51 1.50 35 1.50 45 1.50
6 0.891 0.803 0.375- 40 1.48 52 1.50 36 1.50 46 1.50
7 0.140 0.697 0.380- 41 1.48 53 1.50 31 1.50 47 1.50
8 0.640 0.303 0.380- 42 1.48 54 1.50 32 1.50 48 1.50
9 0.077 0.344 0.225- 3 1.50
10 0.577 0.656 0.225- 4 1.50
11 0.285 0.691 0.251- 1 1.48
12 0.785 0.309 0.251- 2 1.48
13 0.353 0.741 0.184- 1 1.50
14 0.853 0.259 0.184- 2 1.50
15 0.291 0.513 0.161- 1 1.50
16 0.791 0.487 0.161- 2 1.50
17 0.946 0.970 0.141- 89 0.98 93 0.99 186 2.05
18 0.446 0.030 0.141- 90 0.98 94 0.99 185 2.05
19 0.036 0.470 0.327- 91 0.98 95 0.99 192 2.05
20 0.536 0.530 0.327- 92 0.98 96 0.99 191 2.05
21 0.975 0.580 0.153- 99 0.98 97 0.99 186 2.06
22 0.475 0.420 0.153- 100 0.98 98 0.99 185 2.06
23 0.373 0.306 0.128- 101 0.98 104 0.98 185 2.08
24 0.873 0.694 0.128- 102 0.98 103 0.98 186 2.08
25 0.173 0.397 0.252- 107 0.99 109 1.00 189 2.12
26 0.673 0.603 0.252- 108 0.99 110 1.00 190 2.12
27 0.177 0.496 0.132- 113 0.99 111 0.99 187 2.06
28 0.677 0.504 0.132- 114 0.99 112 0.99 188 2.06
29 0.097 0.691 0.179- 115 0.98 173 0.99 187 2.05
30 0.597 0.309 0.179- 116 0.98 174 0.99 188 2.05
31 0.168 0.844 0.412- 7 1.50
32 0.668 0.156 0.412- 8 1.50
33 0.272 0.844 0.157- 1 1.50
34 0.772 0.156 0.157- 2 1.50
35 0.363 0.344 0.344- 5 1.50
36 0.863 0.656 0.344- 6 1.50
37 0.063 0.191 0.132- 3 1.48
38 0.563 0.809 0.132- 4 1.48
39 0.376 0.191 0.437- 5 1.48
40 0.876 0.809 0.437- 6 1.48
41 0.154 0.691 0.319- 7 1.48
42 0.654 0.309 0.319- 8 1.48
43 0.996 0.241 0.198- 3 1.50
44 0.496 0.759 0.198- 4 1.50
45 0.444 0.241 0.371- 5 1.50
46 0.944 0.759 0.371- 6 1.50
47 0.087 0.741 0.385- 7 1.50
48 0.587 0.259 0.385- 8 1.50
49 0.058 0.013 0.222- 3 1.50
50 0.558 0.987 0.222- 4 1.50
51 0.382 0.013 0.347- 5 1.50
52 0.882 0.987 0.347- 6 1.50
53 0.149 0.513 0.409- 7 1.50
54 0.649 0.487 0.409- 8 1.50
55 0.403 0.470 0.242- 119 0.98 121 0.99 185 2.05
56 0.903 0.530 0.242- 120 0.98 122 0.99 186 2.05
57 0.066 0.080 0.340- 129 0.98 123 0.99 192 2.06
58 0.566 0.920 0.340- 130 0.98 124 0.99 191 2.06
59 0.374 0.080 0.230- 131 0.98 125 0.99 185 2.06
60 0.874 0.920 0.230- 132 0.98 126 0.99 186 2.06
61 0.465 0.580 0.416- 133 0.98 127 0.99 191 2.06
62 0.965 0.420 0.416- 134 0.98 128 0.99 192 2.06
63 0.976 0.806 0.255- 135 0.98 142 0.98 186 2.08
64 0.476 0.194 0.255- 136 0.98 141 0.98 185 2.08
65 0.464 0.806 0.314- 137 0.98 106 0.98 191 2.08
66 0.964 0.194 0.314- 138 0.98 105 0.98 192 2.08
67 0.067 0.306 0.441- 139 0.98 184 0.98 192 2.08
68 0.567 0.694 0.441- 140 0.98 183 0.98 191 2.08
69 0.176 0.897 0.131- 143 0.99 149 1.00 187 2.12
70 0.676 0.103 0.131- 144 0.99 150 1.00 188 2.12
71 0.264 0.897 0.438- 145 0.99 151 1.00
72 0.764 0.103 0.438- 146 0.99 152 1.00
73 0.267 0.397 0.318- 147 0.99 153 1.00 189 2.12
74 0.767 0.603 0.318- 148 0.99 154 1.00 190 2.12
75 0.268 0.996 0.318- 161 0.99 155 0.99 189 2.06
76 0.768 0.004 0.318- 162 0.99 156 0.99 190 2.06
77 0.172 0.996 0.251- 163 0.99 157 0.99 189 2.06
78 0.672 0.004 0.251- 164 0.99 158 0.99 190 2.06
79 0.263 0.496 0.438- 165 0.99 159 0.99
80 0.763 0.504 0.438- 166 0.99 160 0.99
81 0.188 0.191 0.365- 167 0.98 177 0.99 189 2.05
82 0.688 0.809 0.365- 168 0.98 178 0.99 190 2.05
83 0.252 0.191 0.204- 169 0.98 117 0.99 189 2.05
84 0.752 0.809 0.204- 170 0.98 118 0.99 190 2.05
85 0.343 0.691 0.391- 171 0.98 175 0.99
86 0.843 0.309 0.391- 172 0.98 176 0.99
87 0.494 0.970 0.428- 179 0.98 181 0.99 191 2.05
88 0.994 0.030 0.428- 180 0.98 182 0.99 192 2.05
89 0.961 0.938 0.104- 17 0.98
90 0.461 0.062 0.104- 18 0.98
91 0.052 0.438 0.290- 19 0.98
92 0.552 0.562 0.290- 20 0.98
93 0.964 0.074 0.159- 17 0.99
94 0.464 0.926 0.159- 18 0.99
95 0.055 0.574 0.345- 19 0.99
96 0.555 0.426 0.345- 20 0.99
97 0.982 0.460 0.173- 21 0.99
98 0.482 0.540 0.173- 22 0.99
99 0.976 0.553 0.111- 21 0.98
100 0.476 0.447 0.111- 22 0.98
101 0.345 0.387 0.134- 23 0.98
102 0.845 0.613 0.134- 24 0.98
103 0.878 0.713 0.086- 24 0.98
104 0.378 0.287 0.086- 23 0.98
105 0.969 0.213 0.273- 66 0.98
106 0.469 0.787 0.273- 65 0.98
107 0.140 0.348 0.244- 25 0.99
108 0.640 0.652 0.244- 26 0.99
109 0.168 0.508 0.277- 25 1.00
110 0.668 0.492 0.277- 26 1.00
111 0.185 0.385 0.109- 27 0.99
112 0.685 0.615 0.109- 28 0.99
113 0.179 0.464 0.173- 27 0.99
114 0.679 0.536 0.173- 28 0.99
115 0.082 0.578 0.195- 29 0.98
116 0.582 0.422 0.195- 30 0.98
117 0.269 0.301 0.189- 83 0.99
118 0.769 0.699 0.189- 84 0.99
119 0.388 0.438 0.279- 55 0.98
120 0.888 0.562 0.279- 56 0.98
121 0.385 0.574 0.224- 55 0.99
122 0.885 0.426 0.224- 56 0.99
123 0.073 0.960 0.360- 57 0.99
124 0.573 0.040 0.360- 58 0.99
125 0.367 0.960 0.210- 59 0.99
126 0.867 0.040 0.210- 60 0.99
127 0.458 0.460 0.396- 61 0.99
128 0.958 0.540 0.396- 62 0.99
129 0.067 0.053 0.298- 57 0.98
130 0.567 0.947 0.298- 58 0.98
131 0.373 0.053 0.272- 59 0.98
132 0.873 0.947 0.272- 60 0.98
133 0.464 0.553 0.458- 61 0.98
134 0.964 0.447 0.458- 62 0.98
135 0.004 0.887 0.249- 63 0.98
136 0.504 0.113 0.249- 64 0.98
137 0.436 0.887 0.321- 65 0.98
138 0.936 0.113 0.321- 66 0.98
139 0.095 0.387 0.435- 67 0.98
140 0.595 0.613 0.435- 68 0.98
141 0.471 0.213 0.297- 64 0.98
142 0.971 0.787 0.297- 63 0.98
143 0.209 0.848 0.139- 69 0.99
144 0.709 0.152 0.139- 70 0.99
145 0.231 0.848 0.431- 71 0.99
146 0.731 0.152 0.431- 72 0.99
147 0.300 0.348 0.325- 73 0.99
148 0.800 0.652 0.325- 74 0.99
149 0.181 0.008 0.106- 69 1.00
150 0.681 0.992 0.106- 70 1.00
151 0.259 0.008 0.463- 71 1.00
152 0.759 0.992 0.463- 72 1.00
153 0.272 0.508 0.293- 73 1.00
154 0.772 0.492 0.293- 74 1.00
155 0.276 0.885 0.295- 75 0.99
156 0.776 0.115 0.295- 76 0.99
157 0.163 0.885 0.274- 77 0.99
158 0.663 0.115 0.274- 78 0.99
159 0.254 0.385 0.460- 79 0.99
160 0.754 0.615 0.460- 80 0.99
161 0.270 0.964 0.360- 75 0.99
162 0.770 0.036 0.360- 76 0.99
163 0.170 0.964 0.209- 77 0.99
164 0.670 0.036 0.209- 78 0.99
165 0.261 0.464 0.396- 79 0.99
166 0.761 0.536 0.396- 80 0.99
167 0.173 0.078 0.381- 81 0.98
168 0.673 0.922 0.381- 82 0.98
169 0.266 0.078 0.188- 83 0.98
170 0.766 0.922 0.188- 84 0.98
171 0.357 0.578 0.374- 85 0.98
172 0.857 0.422 0.374- 86 0.98
173 0.080 0.801 0.193- 29 0.99
174 0.580 0.199 0.193- 30 0.99
175 0.360 0.801 0.376- 85 0.99
176 0.860 0.199 0.376- 86 0.99
177 0.171 0.301 0.380- 81 0.99
178 0.671 0.699 0.380- 82 0.99
179 0.479 0.938 0.466- 87 0.98
180 0.979 0.062 0.466- 88 0.98
181 0.476 0.074 0.410- 87 0.99
182 0.976 0.926 0.410- 88 0.99
183 0.562 0.713 0.483- 68 0.98
184 0.062 0.287 0.483- 67 0.98
185 0.424 0.250 0.191- 55 2.05 18 2.05 59 2.06 22 2.06 64 2.08 23 2.08
186 0.924 0.750 0.191- 56 2.05 17 2.05 60 2.06 21 2.06 63 2.08 24 2.08
187 0.129 0.689 0.098- 29 2.05 27 2.06 69 2.12
188 0.629 0.311 0.098- 30 2.05 28 2.06 70 2.12
189 0.220 0.189 0.285- 81 2.05 83 2.05 75 2.06 77 2.06 73 2.12 25 2.12
190 0.720 0.811 0.285- 82 2.05 84 2.05 76 2.06 78 2.06 74 2.12 26 2.12
191 0.515 0.750 0.378- 20 2.05 87 2.05 61 2.06 58 2.06 68 2.08 65 2.08
192 0.015 0.250 0.378- 19 2.05 88 2.05 62 2.06 57 2.06 67 2.08 66 2.08
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.2104700000
B/A-ratio = 3.1898059350
C/A-ratio = 3.8278919405
Lattice vectors:
A1 = ( 0.0000000000, 7.2104700000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 23.0000000000)
A3 = ( 27.6009000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 2 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 .
The point group associated with its full space group is C_1h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 2 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 .
The point group associated with its full space group is C_1h.
Subroutine INISYM returns: Found 2 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4577.3556
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
position of ions in fractional coordinates (direct lattice)
0.300083170 0.696539730 0.188849390
0.800083170 0.303460270 0.188849390
0.048870110 0.196539730 0.193834550
0.548870110 0.803460270 0.193834550
0.390992260 0.196539730 0.375366590
0.890992260 0.803460270 0.375366590
0.139779210 0.696539730 0.380351740
0.639779210 0.303460270 0.380351740
0.076715470 0.344313830 0.225328930
0.576715470 0.655686170 0.225328930
0.285463010 0.691007200 0.250652160
0.785463010 0.308992800 0.250652160
0.353106320 0.740536770 0.184362820
0.853106320 0.259463230 0.184362820
0.291251460 0.512866160 0.160586110
0.791251460 0.487133840 0.160586110
0.945589400 0.970299910 0.140775770
0.445589400 0.029700090 0.140775770
0.036498490 0.470299910 0.327292960
0.536498490 0.529700090 0.327292960
0.975353740 0.579506630 0.153068780
0.475353740 0.420493370 0.153068780
0.372750590 0.305574420 0.127833940
0.872750590 0.694425580 0.127833940
0.172964680 0.396806260 0.251631890
0.672964680 0.603193740 0.251631890
0.176730390 0.495917770 0.131590540
0.676730390 0.504082230 0.131590540
0.096975490 0.691372550 0.178554380
0.596975490 0.308627450 0.178554380
0.167624560 0.844313830 0.411846120
0.667624560 0.155686170 0.411846120
0.272237820 0.844313830 0.157355010
0.772237820 0.155686170 0.157355010
0.363146910 0.344313830 0.343872200
0.863146910 0.655686170 0.343872200
0.063490270 0.191007200 0.132031780
0.563490270 0.808992800 0.132031780
0.376372100 0.191007200 0.437169360
0.876372100 0.808992800 0.437169360
0.154399360 0.691007200 0.318548970
0.654399360 0.308992800 0.318548970
0.995846960 0.240536770 0.198321120
0.495846960 0.759463230 0.198321120
0.444015410 0.240536770 0.370880010
0.944015410 0.759463230 0.370880010
0.086756050 0.740536770 0.384838310
0.586756050 0.259463230 0.384838310
0.057701820 0.012866160 0.222097820
0.557701820 0.987133840 0.222097820
0.382160550 0.012866160 0.347103310
0.882160550 0.987133840 0.347103310
0.148610910 0.512866160 0.408615020
0.648610910 0.487133840 0.408615020
0.403363880 0.470299910 0.241908170
0.903363880 0.529700090 0.241908170
0.066262830 0.079506630 0.339585970
0.566262830 0.920493370 0.339585970
0.373599540 0.079506630 0.229615160
0.873599540 0.920493370 0.229615160
0.464508630 0.579506630 0.416132350
0.964508630 0.420493370 0.416132350
0.976202690 0.805574420 0.254850000
0.476202690 0.194425580 0.254850000
0.463659680 0.805574420 0.314351130
0.963659680 0.194425580 0.314351130
0.067111780 0.305574420 0.441367190
0.567111780 0.694425580 0.441367190
0.175988610 0.896806260 0.131052050
0.675988610 0.103193740 0.131052050
0.263873770 0.896806260 0.438149080
0.763873770 0.103193740 0.438149080
0.266897700 0.396806260 0.317569240
0.766897700 0.603193740 0.317569240
0.267639480 0.995917770 0.318107730
0.767639480 0.004082230 0.318107730
0.172222890 0.995917770 0.251093400
0.672222890 0.004082230 0.251093400
0.263131980 0.495917770 0.437610590
0.763131980 0.504082230 0.437610590
0.187884580 0.191372550 0.365071570
0.687884580 0.808627450 0.365071570
0.251977790 0.191372550 0.204129560
0.751977790 0.808627450 0.204129560
0.342886880 0.691372550 0.390646760
0.842886880 0.308627450 0.390646760
0.494272970 0.970299910 0.428425360
0.994272970 0.029700090 0.428425360
0.961174170 0.938482860 0.103658180
0.461174170 0.061517140 0.103658180
0.052083260 0.438482860 0.290175370
0.552083260 0.561517140 0.290175370
0.963718260 0.073791300 0.158934200
0.463718260 0.926208700 0.158934200
0.054627350 0.573791300 0.345451400
0.554627350 0.426208700 0.345451400
0.981697020 0.460273620 0.173060210
0.481697020 0.539726380 0.173060210
0.976358470 0.553050180 0.111072490
0.476358470 0.446949820 0.111072490
0.344790940 0.387203800 0.134054520
0.844790940 0.612796200 0.134054520
0.877753000 0.713111990 0.086008870
0.377753000 0.286888010 0.086008870
0.968662090 0.213111990 0.272526060
0.468662090 0.786888010 0.272526060
0.139890080 0.347959990 0.244057050
0.639890080 0.652040010 0.244057050
0.167622370 0.507895190 0.276669680
0.667622370 0.492104810 0.276669680
0.185471160 0.384830180 0.108781890
0.685471160 0.615169820 0.108781890
0.178955450 0.463522040 0.173193540
0.678955450 0.536477960 0.173193540
0.082455570 0.578290870 0.194822840
0.582455570 0.421709130 0.194822840
0.269061200 0.301495220 0.189211560
0.769061200 0.698504780 0.189211560
0.387779110 0.438482860 0.279025760
0.887779110 0.561517140 0.279025760
0.385235030 0.573791300 0.223749730
0.885235030 0.426208700 0.223749730
0.072606110 0.960273620 0.359577410
0.572606110 0.039726380 0.359577410
0.367256260 0.960273620 0.209623730
0.867256260 0.039726380 0.209623730
0.458165350 0.460273620 0.396140920
0.958165350 0.539726380 0.396140920
0.067267570 0.053050180 0.297589690
0.567267570 0.946949820 0.297589690
0.372594810 0.053050180 0.271611450
0.872594810 0.946949820 0.271611450
0.463503900 0.553050180 0.458128640
0.963503900 0.446949820 0.458128640
0.004162340 0.887203800 0.248629410
0.504162340 0.112796200 0.248629410
0.435700030 0.887203800 0.320571720
0.935700030 0.112796200 0.320571720
0.095071430 0.387203800 0.435146610
0.595071430 0.612796200 0.435146610
0.471200280 0.213111990 0.296675070
0.971200280 0.786888010 0.296675070
0.209063200 0.847959990 0.138626890
0.709063200 0.152040010 0.138626890
0.230799170 0.847959990 0.430574240
0.730799170 0.152040010 0.430574240
0.299972300 0.347959990 0.325144090
0.799972300 0.652040010 0.325144090
0.181330910 0.007895190 0.106014260
0.681330910 0.992104810 0.106014260
0.258531470 0.007895190 0.463186870
0.758531470 0.992104810 0.463186870
0.272240000 0.507895190 0.292531460
0.772240000 0.492104810 0.292531460
0.276380250 0.884830180 0.295299080
0.776380250 0.115169820 0.295299080
0.163482130 0.884830180 0.273902050
0.663482130 0.115169820 0.273902050
0.254391220 0.384830180 0.460419240
0.754391220 0.615169820 0.460419240
0.269864540 0.963522040 0.359710730
0.769864540 0.036477960 0.359710730
0.169997830 0.963522040 0.209490400
0.669997830 0.036477960 0.209490400
0.260906920 0.463522040 0.396007600
0.760906920 0.536477960 0.396007600
0.173364660 0.078290870 0.381340030
0.673364660 0.921709130 0.381340030
0.266497710 0.078290870 0.187861100
0.766497710 0.921709130 0.187861100
0.357406800 0.578290870 0.374378290
0.857406800 0.421709130 0.374378290
0.079892090 0.801495220 0.193472370
0.579892090 0.198504780 0.193472370
0.359970290 0.801495220 0.375728760
0.859970290 0.198504780 0.375728760
0.170801180 0.301495220 0.379989570
0.670801180 0.698504780 0.379989570
0.478688200 0.938482860 0.465542950
0.978688200 0.061517140 0.465542950
0.476144120 0.073791300 0.410266930
0.976144120 0.926208700 0.410266930
0.562109370 0.713111990 0.483192260
0.062109370 0.286888010 0.483192260
0.424476640 0.250000000 0.191341970
0.924476640 0.750000000 0.191341970
0.129022100 0.688743170 0.098083370
0.629022100 0.311256830 0.098083370
0.219931190 0.188743170 0.284600570
0.719931190 0.811256830 0.284600570
0.515385730 0.750000000 0.377859160
0.015385730 0.250000000 0.377859160
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.036230703 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.046229072 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.043478261 0.000000000 0.000000000 1.000000000
Length of vectors
0.036230703 0.046229072 0.043478261
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 2 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.046229 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 2 k-points in BZ NKDIM = 2 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 192
non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13
total plane-waves NPLWV = ******
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 31378
dimension x,y,z NGX = 250 NGY = 64 NGZ = 210
dimension x,y,z NGXF= 500 NGYF= 128 NGZF= 420
support grid NGXF= 500 NGYF= 128 NGZF= 420
ions per type = 8 80 96 8
NGX,Y,Z is equivalent to a cutoff of 15.06, 14.76, 15.18 a.u.
NGXF,Y,Z is equivalent to a cutoff of 30.12, 29.51, 30.36 a.u.
SYSTEM = M6_101_0.02_D2_accurate_750_131_e5
POSCAR = M6_101_0.02_D2_accurate_750_131_e5
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura 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 = 750.0 eV 55.12 Ry 7.42 a.u. 61.63 16.10 51.36*2*pi/ulx,y,z
ENINI = 750.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F 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 = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 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= -0.174E-25a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 32.07 16.00 1.00 24.30
Ionic Valenz
ZVAL = 6.00 6.00 1.00 2.00
Atomic Wigner-Seitz radii
RWIGS = 1.02 0.73 0.32 1.36
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 640.0000 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 = 0; SIGMA = 0.05 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. = 23.84 160.88
Fermi-wavevector in a.u.,A,eV,Ry = 0.849695 1.605691 9.823165 0.721982
Thomas-Fermi vector in A = 1.965556
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
LIBXC = F Libxc
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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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 128
reciprocal 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)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.333
0.00000000 0.04622907 0.00000000 0.667
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.333
0.00000000 0.33333333 0.00000000 0.667
position of ions in fractional coordinates (direct lattice)
0.30008317 0.69653973 0.18884939
0.80008317 0.30346027 0.18884939
0.04887011 0.19653973 0.19383455
0.54887011 0.80346027 0.19383455
0.39099226 0.19653973 0.37536659
0.89099226 0.80346027 0.37536659
0.13977921 0.69653973 0.38035174
0.63977921 0.30346027 0.38035174
0.07671547 0.34431383 0.22532893
0.57671547 0.65568617 0.22532893
0.28546301 0.69100720 0.25065216
0.78546301 0.30899280 0.25065216
0.35310632 0.74053677 0.18436282
0.85310632 0.25946323 0.18436282
0.29125146 0.51286616 0.16058611
0.79125146 0.48713384 0.16058611
0.94558940 0.97029991 0.14077577
0.44558940 0.02970009 0.14077577
0.03649849 0.47029991 0.32729296
0.53649849 0.52970009 0.32729296
0.97535374 0.57950663 0.15306878
0.47535374 0.42049337 0.15306878
0.37275059 0.30557442 0.12783394
0.87275059 0.69442558 0.12783394
0.17296468 0.39680626 0.25163189
0.67296468 0.60319374 0.25163189
0.17673039 0.49591777 0.13159054
0.67673039 0.50408223 0.13159054
0.09697549 0.69137255 0.17855438
0.59697549 0.30862745 0.17855438
0.16762456 0.84431383 0.41184612
0.66762456 0.15568617 0.41184612
0.27223782 0.84431383 0.15735501
0.77223782 0.15568617 0.15735501
0.36314691 0.34431383 0.34387220
0.86314691 0.65568617 0.34387220
0.06349027 0.19100720 0.13203178
0.56349027 0.80899280 0.13203178
0.37637210 0.19100720 0.43716936
0.87637210 0.80899280 0.43716936
0.15439936 0.69100720 0.31854897
0.65439936 0.30899280 0.31854897
0.99584696 0.24053677 0.19832112
0.49584696 0.75946323 0.19832112
0.44401541 0.24053677 0.37088001
0.94401541 0.75946323 0.37088001
0.08675605 0.74053677 0.38483831
0.58675605 0.25946323 0.38483831
0.05770182 0.01286616 0.22209782
0.55770182 0.98713384 0.22209782
0.38216055 0.01286616 0.34710331
0.88216055 0.98713384 0.34710331
0.14861091 0.51286616 0.40861502
0.64861091 0.48713384 0.40861502
0.40336388 0.47029991 0.24190817
0.90336388 0.52970009 0.24190817
0.06626283 0.07950663 0.33958597
0.56626283 0.92049337 0.33958597
0.37359954 0.07950663 0.22961516
0.87359954 0.92049337 0.22961516
0.46450863 0.57950663 0.41613235
0.96450863 0.42049337 0.41613235
0.97620269 0.80557442 0.25485000
0.47620269 0.19442558 0.25485000
0.46365968 0.80557442 0.31435113
0.96365968 0.19442558 0.31435113
0.06711178 0.30557442 0.44136719
0.56711178 0.69442558 0.44136719
0.17598861 0.89680626 0.13105205
0.67598861 0.10319374 0.13105205
0.26387377 0.89680626 0.43814908
0.76387377 0.10319374 0.43814908
0.26689770 0.39680626 0.31756924
0.76689770 0.60319374 0.31756924
0.26763948 0.99591777 0.31810773
0.76763948 0.00408223 0.31810773
0.17222289 0.99591777 0.25109340
0.67222289 0.00408223 0.25109340
0.26313198 0.49591777 0.43761059
0.76313198 0.50408223 0.43761059
0.18788458 0.19137255 0.36507157
0.68788458 0.80862745 0.36507157
0.25197779 0.19137255 0.20412956
0.75197779 0.80862745 0.20412956
0.34288688 0.69137255 0.39064676
0.84288688 0.30862745 0.39064676
0.49427297 0.97029991 0.42842536
0.99427297 0.02970009 0.42842536
0.96117417 0.93848286 0.10365818
0.46117417 0.06151714 0.10365818
0.05208326 0.43848286 0.29017537
0.55208326 0.56151714 0.29017537
0.96371826 0.07379130 0.15893420
0.46371826 0.92620870 0.15893420
0.05462735 0.57379130 0.34545140
0.55462735 0.42620870 0.34545140
0.98169702 0.46027362 0.17306021
0.48169702 0.53972638 0.17306021
0.97635847 0.55305018 0.11107249
0.47635847 0.44694982 0.11107249
0.34479094 0.38720380 0.13405452
0.84479094 0.61279620 0.13405452
0.87775300 0.71311199 0.08600887
0.37775300 0.28688801 0.08600887
0.96866209 0.21311199 0.27252606
0.46866209 0.78688801 0.27252606
0.13989008 0.34795999 0.24405705
0.63989008 0.65204001 0.24405705
0.16762237 0.50789519 0.27666968
0.66762237 0.49210481 0.27666968
0.18547116 0.38483018 0.10878189
0.68547116 0.61516982 0.10878189
0.17895545 0.46352204 0.17319354
0.67895545 0.53647796 0.17319354
0.08245557 0.57829087 0.19482284
0.58245557 0.42170913 0.19482284
0.26906120 0.30149522 0.18921156
0.76906120 0.69850478 0.18921156
0.38777911 0.43848286 0.27902576
0.88777911 0.56151714 0.27902576
0.38523503 0.57379130 0.22374973
0.88523503 0.42620870 0.22374973
0.07260611 0.96027362 0.35957741
0.57260611 0.03972638 0.35957741
0.36725626 0.96027362 0.20962373
0.86725626 0.03972638 0.20962373
0.45816535 0.46027362 0.39614092
0.95816535 0.53972638 0.39614092
0.06726757 0.05305018 0.29758969
0.56726757 0.94694982 0.29758969
0.37259481 0.05305018 0.27161145
0.87259481 0.94694982 0.27161145
0.46350390 0.55305018 0.45812864
0.96350390 0.44694982 0.45812864
0.00416234 0.88720380 0.24862941
0.50416234 0.11279620 0.24862941
0.43570003 0.88720380 0.32057172
0.93570003 0.11279620 0.32057172
0.09507143 0.38720380 0.43514661
0.59507143 0.61279620 0.43514661
0.47120028 0.21311199 0.29667507
0.97120028 0.78688801 0.29667507
0.20906320 0.84795999 0.13862689
0.70906320 0.15204001 0.13862689
0.23079917 0.84795999 0.43057424
0.73079917 0.15204001 0.43057424
0.29997230 0.34795999 0.32514409
0.79997230 0.65204001 0.32514409
0.18133091 0.00789519 0.10601426
0.68133091 0.99210481 0.10601426
0.25853147 0.00789519 0.46318687
0.75853147 0.99210481 0.46318687
0.27224000 0.50789519 0.29253146
0.77224000 0.49210481 0.29253146
0.27638025 0.88483018 0.29529908
0.77638025 0.11516982 0.29529908
0.16348213 0.88483018 0.27390205
0.66348213 0.11516982 0.27390205
0.25439122 0.38483018 0.46041924
0.75439122 0.61516982 0.46041924
0.26986454 0.96352204 0.35971073
0.76986454 0.03647796 0.35971073
0.16999783 0.96352204 0.20949040
0.66999783 0.03647796 0.20949040
0.26090692 0.46352204 0.39600760
0.76090692 0.53647796 0.39600760
0.17336466 0.07829087 0.38134003
0.67336466 0.92170913 0.38134003
0.26649771 0.07829087 0.18786110
0.76649771 0.92170913 0.18786110
0.35740680 0.57829087 0.37437829
0.85740680 0.42170913 0.37437829
0.07989209 0.80149522 0.19347237
0.57989209 0.19850478 0.19347237
0.35997029 0.80149522 0.37572876
0.85997029 0.19850478 0.37572876
0.17080118 0.30149522 0.37998957
0.67080118 0.69850478 0.37998957
0.47868820 0.93848286 0.46554295
0.97868820 0.06151714 0.46554295
0.47614412 0.07379130 0.41026693
0.97614412 0.92620870 0.41026693
0.56210937 0.71311199 0.48319226
0.06210937 0.28688801 0.48319226
0.42447664 0.25000000 0.19134197
0.92447664 0.75000000 0.19134197
0.12902210 0.68874317 0.09808337
0.62902210 0.31125683 0.09808337
0.21993119 0.18874317 0.28460057
0.71993119 0.81125683 0.28460057
0.51538573 0.75000000 0.37785916
0.01538573 0.25000000 0.37785916
position of ions in cartesian coordinates (Angst):
8.28256557 5.02237883 4.34353597
22.08301557 2.18809117 4.34353597
1.34885902 1.41714383 4.45819465
15.14930902 5.79332617 4.45819465
10.79173827 1.41714383 8.63343157
24.59218827 5.79332617 8.63343157
3.85803200 5.02237883 8.74809002
17.65848200 2.18809117 8.74809002
2.11741602 2.48266454 5.18256539
15.91786602 4.72780546 5.18256539
7.87903599 4.98248669 5.76499968
21.67948599 2.22798331 5.76499968
9.74605223 5.33961816 4.24034486
23.54650223 1.87085184 4.24034486
8.03880242 3.69800606 3.69348053
21.83925242 3.51246394 3.69348053
26.09911847 6.99631839 3.23784271
12.29866847 0.21415161 3.23784271
1.00739117 3.39108339 7.52773808
14.80784117 3.81938661 7.52773808
26.92064104 4.17851517 3.52058194
13.12019104 3.03195483 3.52058194
10.28825176 2.20333519 2.94018062
24.08870176 5.00713481 2.94018062
4.77398084 2.86115963 5.78753347
18.57443084 4.34931037 5.78753347
4.87791782 3.57580020 3.02658242
18.67836782 3.63466980 3.02658242
2.67661080 4.98512103 4.10675074
16.47706080 2.22534897 4.10675074
4.62658872 6.08789954 9.47246076
18.42703872 1.12257046 9.47246076
7.51400885 6.08789954 3.61916523
21.31445885 1.12257046 3.61916523
10.02318155 2.48266454 7.90906060
23.82363155 4.72780546 7.90906060
1.75238859 1.37725169 3.03673094
15.55283859 5.83321831 3.03673094
10.38820869 1.37725169 10.05489528
24.18865869 5.83321831 10.05489528
4.26156130 4.98248669 7.32662631
18.06201130 2.22798331 7.32662631
27.48627236 1.73438316 4.56138576
13.68582236 5.47608684 4.56138576
12.25522493 1.73438316 8.53024023
26.05567493 5.47608684 8.53024023
2.39454506 5.33961816 8.85128113
16.19499506 1.87085184 8.85128113
1.59262216 0.09277106 5.10824986
15.39307216 7.11769894 5.10824986
10.54797512 0.09277106 7.98337613
24.34842512 7.11769894 7.98337613
4.10179487 3.69800606 9.39814546
17.90224487 3.51246394 9.39814546
11.13320612 3.39108339 5.56388791
24.93365612 3.81938661 5.56388791
1.82891374 0.57328017 7.81047731
15.62936374 6.63718983 7.81047731
10.31168354 0.57328017 5.28114868
24.11213354 6.63718983 5.28114868
12.82085625 4.17851517 9.57104405
26.62130625 3.03195483 9.57104405
26.94407283 5.80857019 5.86155000
13.14362283 1.40189981 5.86155000
12.79742446 5.80857019 7.23007599
26.59787446 1.40189981 7.23007599
1.85234553 2.20333519 10.15144537
15.65279553 5.00713481 10.15144537
4.85744403 6.46639463 3.01419715
18.65789403 0.74407537 3.01419715
7.28315354 6.46639463 10.07742884
21.08360354 0.74407537 10.07742884
7.36661673 2.86115963 7.30409252
21.16706673 4.34931037 7.30409252
7.38709052 7.18103520 7.31647779
21.18754052 0.02943480 7.31647779
4.75350676 7.18103520 5.77514820
18.55395676 0.02943480 5.77514820
7.26267947 3.57580020 10.06504357
21.06312947 3.63466980 10.06504357
5.18578350 1.37988603 8.39664611
18.98623350 5.83058397 8.39664611
6.95481378 1.37988603 4.69497988
20.75526378 5.83058397 4.69497988
9.46398649 4.98512103 8.98487548
23.26443649 2.22534897 8.98487548
13.64237882 6.99631839 9.85378328
27.44282882 0.21415161 9.85378328
26.52927215 6.76690251 2.38413814
12.72882215 0.44356749 2.38413814
1.43754485 3.16166751 6.67403351
15.23799485 4.04880249 6.67403351
26.59949132 0.53206995 3.65548660
12.79904132 6.67840005 3.65548660
1.50776402 4.13730495 7.94538220
15.30821402 3.07316505 7.94538220
27.09572128 3.31878913 3.98038483
13.29527128 3.89168087 3.98038483
26.94837249 3.98775173 2.55466727
13.14792249 3.22271827 2.55466727
9.51654026 2.79192138 3.08325396
23.31699026 4.41854862 3.08325396
24.22677278 5.14187261 1.97820401
10.42632278 2.06859739 1.97820401
26.73594548 1.53663761 6.26809938
12.93549548 5.67383239 6.26809938
3.86109211 2.50895507 5.61331215
17.66154211 4.70151493 5.61331215
4.62652827 3.66216303 6.36340264
18.42697827 3.54830697 6.36340264
5.11917094 2.77480647 2.50198347
18.91962094 4.43566353 2.50198347
4.93933148 3.34221176 3.98345142
18.73978148 3.86825824 3.98345142
2.27584794 4.16974897 4.48092532
16.07629794 3.04072103 4.48092532
7.42633128 2.17392224 4.35186588
21.22678128 5.03654776 4.35186588
10.70305244 3.16166751 6.41759248
24.50350244 4.04880249 6.41759248
10.63283354 4.13730495 5.14624379
24.43328354 3.07316505 5.14624379
2.00399398 6.92402413 8.27028043
15.80444398 0.28644587 8.27028043
10.13660331 6.92402413 4.82134579
23.93705331 0.28644587 4.82134579
12.64577601 3.31878913 9.11124116
26.44622601 3.89168087 9.11124116
1.85664547 0.38251673 6.84456287
15.65709547 6.82795327 6.84456287
10.28395209 0.38251673 6.24706335
24.08440209 6.82795327 6.24706335
12.79312479 3.98775173 10.53695872
26.59357479 3.22271827 10.53695872
0.11488433 6.39715638 5.71847643
13.91533433 0.81331362 5.71847643
12.02571296 6.39715638 7.37314956
25.82616296 0.81331362 7.37314956
2.62405703 2.79192138 10.00837203
16.42450703 4.41854862 10.00837203
13.00555181 1.53663761 6.82352661
26.80600181 5.67383239 6.82352661
5.77033248 6.11419007 3.18841847
19.57078248 1.09627993 3.18841847
6.37026481 6.11419007 9.90320752
20.17071481 1.09627993 9.90320752
8.27950546 2.50895507 7.47831407
22.07995546 4.70151493 7.47831407
5.00489631 0.05692803 2.43832798
18.80534631 7.15354197 2.43832798
7.13570125 0.05692803 10.65329801
20.93615125 7.15354197 10.65329801
7.51406902 3.66216303 6.72822358
21.31451902 3.54830697 6.72822358
7.62834364 6.38004147 6.79187884
21.42879364 0.83042853 6.79187884
4.51225392 6.38004147 6.29974715
18.31270392 0.83042853 6.29974715
7.02142662 2.77480647 10.58964252
20.82187662 4.43566353 10.58964252
7.44850418 6.94744676 8.27334679
21.24895418 0.26302324 8.27334679
4.69209311 6.94744676 4.81827920
18.49254311 0.26302324 4.81827920
7.20126581 3.34221176 9.10817480
21.00171581 3.86825824 9.10817480
4.78502064 0.56451397 8.77082069
18.58547064 6.64595603 8.77082069
7.35557664 0.56451397 4.32080530
21.15602664 6.64595603 4.32080530
9.86474935 4.16974897 8.61070067
23.66519935 3.04072103 8.61070067
2.20509359 5.77915724 4.44986451
16.00554359 1.43131276 4.44986451
9.93550398 5.77915724 8.64176148
23.73595398 1.43131276 8.64176148
4.71426629 2.17392224 8.73976011
18.51471629 5.03654776 8.73976011
13.21222514 6.76690251 10.70748785
27.01267514 0.44356749 10.70748785
13.14200624 0.53206995 9.43613939
26.94245624 6.67840005 9.43613939
15.51472451 5.14187261 11.11342198
1.71427451 2.06859739 11.11342198
11.71593729 1.80261750 4.40086531
25.51638729 5.40785250 4.40086531
3.56112608 4.96616196 2.25591751
17.36157608 2.24430804 2.25591751
6.07029878 1.36092696 6.54581311
19.87074878 5.84954304 6.54581311
14.22511000 5.40785250 8.69076068
0.42466000 1.80261750 8.69076068
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 213421
k-point 2 : 0.0000 0.3333 0.0000 plane waves: 213592
maximum and minimum number of plane-waves per node : 213592 213421
maximum number of plane-waves: 213592
maximum index in each direction:
IXMAX= 61 IYMAX= 16 IZMAX= 51
IXMIN= -61 IYMIN= -16 IZMIN= -51
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
NGX is ok and might be reduce to 250
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
NGZ is ok and might be reduce to 210
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 1200901. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 833894. kBytes
fftplans : 42354. kBytes
grid : 196816. kBytes
one-center: 1557. kBytes
wavefun : 96280. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX =123 NGY = 33 NGZ =103
(NGX =500 NGY =128 NGZ =420)
gives a total of 418077 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 640.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 1168 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 6x 2
Maximum number of reciprocal cells 4x 1x 4
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.6792847E+04 (-0.3122278E+05)
number of electron 640.0000000 magnetization
augmentation part 640.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -156242.31719906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2181.33955010
PAW double counting = 30191.15140317 -29895.47280313
entropy T*S EENTRO = -0.04329230
eigenvalues EBANDS = -2043.01174129
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6792.84690939 eV
energy without entropy = 6792.89020169 energy(sigma->0) = 6792.86855554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) :-0.6615209E+04 (-0.6255490E+04)
number of electron 640.0000000 magnetization
augmentation part 640.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -156242.31719906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2181.33955010
PAW double counting = 30191.15140317 -29895.47280313
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -8658.26445941
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 177.63748358 eV
energy without entropy = 177.63748358 energy(sigma->0) = 177.63748358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1262208E+04 (-0.1256095E+04)
number of electron 640.0000000 magnetization
augmentation part 640.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -156242.31719906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2181.33955010
PAW double counting = 30191.15140317 -29895.47280313
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -9920.47252444
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1084.57058145 eV
energy without entropy = -1084.57058145 energy(sigma->0) = -1084.57058145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.3220108E+02 (-0.3207340E+02)
number of electron 640.0000000 magnetization
augmentation part 640.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -156242.31719906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2181.33955010
PAW double counting = 30191.15140317 -29895.47280313
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -9952.67360568
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1116.77166269 eV
energy without entropy = -1116.77166269 energy(sigma->0) = -1116.77166269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) :-0.7407760E+00 (-0.7390123E+00)
number of electron 639.9999994 magnetization
augmentation part 59.5419509 magnetization
Broyden mixing:
rms(total) = 0.12972E+02 rms(broyden)= 0.12972E+02
rms(prec ) = 0.13135E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -156242.31719906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2181.33955010
PAW double counting = 30191.15140317 -29895.47280313
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -9953.41438165
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1117.51243867 eV
energy without entropy = -1117.51243867 energy(sigma->0) = -1117.51243867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.1175474E+03 (-0.4422860E+02)
number of electron 639.9999993 magnetization
augmentation part 49.1941732 magnetization
Broyden mixing:
rms(total) = 0.67100E+01 rms(broyden)= 0.67099E+01
rms(prec ) = 0.67376E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5005
1.5005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -157767.55152519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2270.11638750
PAW double counting = 44803.49623533 -44533.23004946
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -8373.99709366
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -999.96505357 eV
energy without entropy = -999.96505357 energy(sigma->0) = -999.96505357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.4767102E+01 (-0.2783412E+01)
number of electron 639.9999993 magnetization
augmentation part 48.4983334 magnetization
Broyden mixing:
rms(total) = 0.21476E+01 rms(broyden)= 0.21476E+01
rms(prec ) = 0.21770E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5337
1.0877 1.9798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158242.91128858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2288.01917115
PAW double counting = 62111.46872610 -61838.09409113
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -7914.88146088
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -995.19795143 eV
energy without entropy = -995.19795143 energy(sigma->0) = -995.19795143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.9638271E+00 (-0.3194865E+00)
number of electron 639.9999992 magnetization
augmentation part 48.1730716 magnetization
Broyden mixing:
rms(total) = 0.20148E+01 rms(broyden)= 0.20147E+01
rms(prec ) = 0.22230E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0817
1.9870 1.0952 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158475.99352779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2292.73501938
PAW double counting = 69025.34407508 -68750.64025783
entropy T*S EENTRO = -0.00599404
eigenvalues EBANDS = -7686.87443100
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -994.23412428 eV
energy without entropy = -994.22813024 energy(sigma->0) = -994.23112726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.9873151E+00 (-0.1499565E+00)
number of electron 639.9999994 magnetization
augmentation part 48.7076268 magnetization
Broyden mixing:
rms(total) = 0.78623E+00 rms(broyden)= 0.78598E+00
rms(prec ) = 0.84175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0047
2.0396 1.1259 0.7206 0.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158461.13817484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2292.34467772
PAW double counting = 69074.60475280 -68799.82786091
entropy T*S EENTRO = -0.08203567
eigenvalues EBANDS = -7700.34916019
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -993.24680919 eV
energy without entropy = -993.16477352 energy(sigma->0) = -993.20579135
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2560
total energy-change (2. order) :-0.4777313E+00 (-0.1220633E+01)
number of electron 639.9999994 magnetization
augmentation part 48.9936947 magnetization
Broyden mixing:
rms(total) = 0.48207E+00 rms(broyden)= 0.48195E+00
rms(prec ) = 0.55277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9694
2.1249 1.1819 1.0400 0.3567 0.1437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158492.39648670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2292.83509246
PAW double counting = 69421.61028037 -69146.96153983
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -7670.01287871
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -993.72454050 eV
energy without entropy = -993.72454050 energy(sigma->0) = -993.72454050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) : 0.5964941E+00 (-0.5855110E-01)
number of electron 639.9999994 magnetization
augmentation part 48.8751023 magnetization
Broyden mixing:
rms(total) = 0.35468E+00 rms(broyden)= 0.35467E+00
rms(prec ) = 0.42363E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0397
2.2442 1.5653 0.8998 0.8886 0.4978 0.1423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158570.58381460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2294.66332964
PAW double counting = 69811.66571305 -69537.43454018
entropy T*S EENTRO = -0.00645642
eigenvalues EBANDS = -7592.63326977
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -993.12804637 eV
energy without entropy = -993.12158995 energy(sigma->0) = -993.12481816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) : 0.1540429E+00 (-0.4665647E-01)
number of electron 639.9999992 magnetization
augmentation part 48.1660045 magnetization
Broyden mixing:
rms(total) = 0.10999E+01 rms(broyden)= 0.10998E+01
rms(prec ) = 0.12800E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8943
2.2481 1.5643 0.9342 0.8575 0.4982 0.1423 0.0156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158653.21123580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2295.75936289
PAW double counting = 69916.60920160 -69642.53837540
entropy T*S EENTRO = -0.10421953
eigenvalues EBANDS = -7510.68972918
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.97400350 eV
energy without entropy = -992.86978398 energy(sigma->0) = -992.92189374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1105106E-01 (-0.7782178E-02)
number of electron 639.9999992 magnetization
augmentation part 48.1821267 magnetization
Broyden mixing:
rms(total) = 0.10800E+01 rms(broyden)= 0.10800E+01
rms(prec ) = 0.12565E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7878
2.2341 1.5849 0.9028 0.9028 0.4926 0.1423 0.0214 0.0214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158653.07122170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2295.76159475
PAW double counting = 69916.10421487 -69642.03261469
entropy T*S EENTRO = -0.10651833
eigenvalues EBANDS = -7510.81939924
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.96295244 eV
energy without entropy = -992.85643410 energy(sigma->0) = -992.90969327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) : 0.6828515E-02 (-0.1785602E-03)
number of electron 639.9999992 magnetization
augmentation part 48.1804399 magnetization
Broyden mixing:
rms(total) = 0.10687E+01 rms(broyden)= 0.10687E+01
rms(prec ) = 0.12452E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7517
2.1939 1.6546 0.9168 0.9168 0.4786 0.1423 0.2082 0.2082 0.0456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158653.68398779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2295.76251251
PAW double counting = 69887.94511249 -69613.88908033
entropy T*S EENTRO = -0.10777475
eigenvalues EBANDS = -7510.18389796
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.95612392 eV
energy without entropy = -992.84834917 energy(sigma->0) = -992.90223655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.1662601E+00 (-0.2415873E-01)
number of electron 639.9999992 magnetization
augmentation part 48.4966019 magnetization
Broyden mixing:
rms(total) = 0.66377E+00 rms(broyden)= 0.66375E+00
rms(prec ) = 0.73642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7469
1.9569 1.9569 0.8861 0.8861 0.6276 0.3601 0.3601 0.1424 0.2442 0.0482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158656.97832590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2295.63803450
PAW double counting = 69691.60391662 -69417.63763818
entropy T*S EENTRO = -0.09618093
eigenvalues EBANDS = -7506.52066190
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.78986387 eV
energy without entropy = -992.69368294 energy(sigma->0) = -992.74177340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.3483221E-01 (-0.2026009E-01)
number of electron 639.9999993 magnetization
augmentation part 48.6982434 magnetization
Broyden mixing:
rms(total) = 0.39674E+00 rms(broyden)= 0.39671E+00
rms(prec ) = 0.42675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7980
2.0472 1.6000 1.2190 1.2190 0.9681 0.5108 0.5108 0.1424 0.2563 0.2563
0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158677.22789672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2295.58770887
PAW double counting = 69339.61478556 -69065.85442852
entropy T*S EENTRO = -0.06860521
eigenvalues EBANDS = -7486.00758756
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.75503165 eV
energy without entropy = -992.68642645 energy(sigma->0) = -992.72072905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.9646009E-01 (-0.7292104E-02)
number of electron 639.9999993 magnetization
augmentation part 48.6752992 magnetization
Broyden mixing:
rms(total) = 0.38588E+00 rms(broyden)= 0.38587E+00
rms(prec ) = 0.41032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8933
2.1993 1.9501 1.9501 1.2313 0.9456 0.7611 0.5161 0.4387 0.1424 0.2683
0.2683 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158706.00118082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2295.77234805
PAW double counting = 69234.19118281 -68960.55679319
entropy T*S EENTRO = -0.07211880
eigenvalues EBANDS = -7457.19300152
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.65857156 eV
energy without entropy = -992.58645276 energy(sigma->0) = -992.62251216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) :-0.5530547E-01 (-0.8622282E-01)
number of electron 639.9999993 magnetization
augmentation part 48.3499026 magnetization
Broyden mixing:
rms(total) = 0.91448E+00 rms(broyden)= 0.91442E+00
rms(prec ) = 0.10296E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8280
2.1748 1.8132 1.8132 1.2706 0.9700 0.9700 0.4273 0.4273 0.2689 0.2689
0.1424 0.1693 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158747.16433206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.00539300
PAW double counting = 69151.01486954 -68877.49364417
entropy T*S EENTRO = -0.12495913
eigenvalues EBANDS = -7416.15219612
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.71387704 eV
energy without entropy = -992.58891790 energy(sigma->0) = -992.65139747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1087132E+00 (-0.6077641E-02)
number of electron 639.9999993 magnetization
augmentation part 48.6190979 magnetization
Broyden mixing:
rms(total) = 0.27448E+00 rms(broyden)= 0.27442E+00
rms(prec ) = 0.28437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7925
2.2738 1.8134 1.8134 1.2795 0.8666 0.8666 0.5103 0.4073 0.1424 0.2645
0.2645 0.2722 0.2722 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158746.93720428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2295.99989592
PAW double counting = 69188.43646418 -68914.88268260
entropy T*S EENTRO = -0.09230735
eigenvalues EBANDS = -7416.33032158
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.60516379 eV
energy without entropy = -992.51285645 energy(sigma->0) = -992.55901012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.5531367E-02 (-0.1682257E-02)
number of electron 639.9999993 magnetization
augmentation part 48.5707221 magnetization
Broyden mixing:
rms(total) = 0.32351E+00 rms(broyden)= 0.32351E+00
rms(prec ) = 0.35064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8345
2.4330 1.6660 1.4101 1.4101 1.0753 1.0753 0.8170 0.8170 0.4145 0.4145
0.2702 0.2702 0.1424 0.2545 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158748.15967527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2295.98975034
PAW double counting = 69236.98402496 -68963.39460315
entropy T*S EENTRO = -0.10523437
eigenvalues EBANDS = -7415.12594958
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.61069516 eV
energy without entropy = -992.50546079 energy(sigma->0) = -992.55807797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1627683E-01 (-0.2705943E-02)
number of electron 639.9999993 magnetization
augmentation part 48.6526223 magnetization
Broyden mixing:
rms(total) = 0.27073E+00 rms(broyden)= 0.27073E+00
rms(prec ) = 0.28116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8944
2.5996 1.9392 1.7140 1.7140 1.2972 0.9826 0.9826 0.6336 0.6336 0.4109
0.4109 0.2702 0.2702 0.1424 0.2609 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158761.01421851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.02779490
PAW double counting = 69306.31452643 -69032.65563498
entropy T*S EENTRO = -0.08431602
eigenvalues EBANDS = -7402.38356206
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.59441833 eV
energy without entropy = -992.51010231 energy(sigma->0) = -992.55226032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.7742803E-02 (-0.8830403E-02)
number of electron 639.9999993 magnetization
augmentation part 48.7149112 magnetization
Broyden mixing:
rms(total) = 0.20311E+00 rms(broyden)= 0.20309E+00
rms(prec ) = 0.21485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8811
2.6623 2.0278 1.8401 1.8401 1.1966 0.8899 0.8899 0.7206 0.5589 0.5589
0.3997 0.3997 0.2703 0.2703 0.1424 0.2626 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158775.25910502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.03796797
PAW double counting = 69367.90321157 -69094.16065313
entropy T*S EENTRO = -0.06541050
eigenvalues EBANDS = -7388.24367832
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.58667553 eV
energy without entropy = -992.52126503 energy(sigma->0) = -992.55397028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.4721709E-02 (-0.5319901E-03)
number of electron 639.9999993 magnetization
augmentation part 48.7148581 magnetization
Broyden mixing:
rms(total) = 0.18027E+00 rms(broyden)= 0.18027E+00
rms(prec ) = 0.19187E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9171
2.7458 2.1091 2.1091 1.9863 1.1491 0.8502 0.8502 0.8238 0.8238 0.6257
0.6257 0.4083 0.4083 0.2702 0.2702 0.1424 0.2616 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158780.80200001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.04873126
PAW double counting = 69406.03544684 -69132.24736703
entropy T*S EENTRO = -0.06596212
eigenvalues EBANDS = -7382.75179467
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.58195382 eV
energy without entropy = -992.51599170 energy(sigma->0) = -992.54897276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.4626756E-02 (-0.9868167E-03)
number of electron 639.9999993 magnetization
augmentation part 48.7141871 magnetization
Broyden mixing:
rms(total) = 0.15068E+00 rms(broyden)= 0.15068E+00
rms(prec ) = 0.16418E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0122
2.8697 2.8697 2.6925 2.1016 1.1224 1.0388 1.0388 0.9530 0.7334 0.7334
0.6370 0.6370 0.4059 0.4059 0.2702 0.2702 0.1424 0.2618 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158792.07719314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.08209936
PAW double counting = 69497.18526810 -69223.30516914
entropy T*S EENTRO = -0.06564194
eigenvalues EBANDS = -7371.59768221
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.57732706 eV
energy without entropy = -992.51168512 energy(sigma->0) = -992.54450609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1586226E-03 (-0.3249916E-02)
number of electron 639.9999993 magnetization
augmentation part 48.7313418 magnetization
Broyden mixing:
rms(total) = 0.12697E+00 rms(broyden)= 0.12697E+00
rms(prec ) = 0.14841E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0544
2.9003 2.9003 3.0233 2.4061 1.1712 1.1712 1.0689 1.0689 0.8178 0.8178
0.6339 0.6339 0.6695 0.4065 0.4065 0.2702 0.2702 0.1424 0.2617 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158811.36474238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.10590184
PAW double counting = 69633.34246839 -69359.29564694
entropy T*S EENTRO = -0.06128684
eigenvalues EBANDS = -7352.50517166
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.57748569 eV
energy without entropy = -992.51619885 energy(sigma->0) = -992.54684227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.8350644E-03 (-0.3320240E-02)
number of electron 639.9999994 magnetization
augmentation part 48.6869535 magnetization
Broyden mixing:
rms(total) = 0.12924E+00 rms(broyden)= 0.12923E+00
rms(prec ) = 0.14056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0686
3.2415 3.0178 3.0178 2.4844 1.3321 1.3321 1.0756 1.0756 0.8373 0.7769
0.7769 0.6294 0.6294 0.2702 0.2702 0.1424 0.4070 0.4070 0.4066 0.2618
0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158825.32887014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.13280444
PAW double counting = 69661.01050370 -69386.90197498
entropy T*S EENTRO = -0.07196614
eigenvalues EBANDS = -7338.61980953
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.57832075 eV
energy without entropy = -992.50635461 energy(sigma->0) = -992.54233768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1855384E-02 (-0.8034776E-03)
number of electron 639.9999993 magnetization
augmentation part 48.6829726 magnetization
Broyden mixing:
rms(total) = 0.86676E-01 rms(broyden)= 0.86675E-01
rms(prec ) = 0.93846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0883
4.2822 2.6680 2.6680 2.5895 1.3404 1.3404 1.1699 1.1699 0.9402 0.9402
0.6158 0.6158 0.6323 0.6323 0.5325 0.4067 0.4067 0.2702 0.2702 0.1424
0.2617 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158830.39630664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.14024775
PAW double counting = 69694.04721253 -69419.89761498
entropy T*S EENTRO = -0.07548110
eigenvalues EBANDS = -7333.59551484
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.57646537 eV
energy without entropy = -992.50098427 energy(sigma->0) = -992.53872482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.4099142E-03 (-0.1748088E-03)
number of electron 639.9999993 magnetization
augmentation part 48.6692365 magnetization
Broyden mixing:
rms(total) = 0.63168E-01 rms(broyden)= 0.63167E-01
rms(prec ) = 0.67725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1160
3.6879 2.8858 2.3939 2.3939 2.0293 2.0293 1.2619 1.2619 0.9037 0.9037
0.8933 0.7581 0.7581 0.6257 0.6257 0.4067 0.4067 0.4506 0.2702 0.2702
0.1424 0.2617 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158832.94580123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.14099834
PAW double counting = 69691.50911028 -69417.35646305
entropy T*S EENTRO = -0.07982157
eigenvalues EBANDS = -7331.04507013
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.57605545 eV
energy without entropy = -992.49623388 energy(sigma->0) = -992.53614466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.1374411E-04 (-0.5419065E-03)
number of electron 639.9999993 magnetization
augmentation part 48.6675224 magnetization
Broyden mixing:
rms(total) = 0.13306E-01 rms(broyden)= 0.13286E-01
rms(prec ) = 0.14490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1704
5.3448 2.6326 2.6326 2.4830 1.7553 1.6468 1.6468 1.1546 1.1546 0.9345
0.9345 0.8051 0.6269 0.6269 0.7181 0.7181 0.4678 0.4067 0.4067 0.2702
0.2702 0.1424 0.2617 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158834.87755007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.13172558
PAW double counting = 69690.64349662 -69416.49021496
entropy T*S EENTRO = -0.08197153
eigenvalues EBANDS = -7329.10251925
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.57604171 eV
energy without entropy = -992.49407017 energy(sigma->0) = -992.53505594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.4968617E-03 (-0.4946531E-04)
number of electron 639.9999993 magnetization
augmentation part 48.6699558 magnetization
Broyden mixing:
rms(total) = 0.16622E-01 rms(broyden)= 0.16622E-01
rms(prec ) = 0.17803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2028
5.9368 2.6558 2.6558 2.5708 2.2337 1.5994 1.5994 1.2886 1.0397 0.9745
0.9745 0.8035 0.8035 0.6260 0.6260 0.7091 0.7091 0.2702 0.2702 0.1424
0.4067 0.4067 0.4587 0.2617 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158836.41816172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.13721473
PAW double counting = 69685.75452947 -69411.60804474
entropy T*S EENTRO = -0.08090924
eigenvalues EBANDS = -7327.56215899
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.57653857 eV
energy without entropy = -992.49562933 energy(sigma->0) = -992.53608395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.4705907E-03 (-0.4447654E-04)
number of electron 639.9999993 magnetization
augmentation part 48.6621052 magnetization
Broyden mixing:
rms(total) = 0.19428E-01 rms(broyden)= 0.19427E-01
rms(prec ) = 0.22514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1961
5.8078 2.6092 2.6092 2.5785 2.2882 1.5945 1.5945 1.5276 1.0498 1.0498
0.6261 0.6261 0.9201 0.9201 0.7281 0.7281 0.7869 0.7869 0.2702 0.2702
0.1424 0.4067 0.4067 0.4620 0.2617 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158837.84461581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.13842976
PAW double counting = 69687.37974471 -69413.23122329
entropy T*S EENTRO = -0.08336677
eigenvalues EBANDS = -7326.13696967
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.57700916 eV
energy without entropy = -992.49364239 energy(sigma->0) = -992.53532577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1726408E-03 (-0.4874037E-04)
number of electron 639.9999993 magnetization
augmentation part 48.6655918 magnetization
Broyden mixing:
rms(total) = 0.16827E-01 rms(broyden)= 0.16826E-01
rms(prec ) = 0.18823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2393
6.4031 2.6691 2.6691 2.7518 2.3555 2.3555 1.5113 1.5113 1.1005 1.1005
0.8411 0.8411 0.8316 0.8316 0.6261 0.6261 0.7634 0.7019 0.7019 0.2702
0.2702 0.1424 0.4067 0.4067 0.4612 0.2617 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158838.10645808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.13853603
PAW double counting = 69685.56532590 -69411.41882939
entropy T*S EENTRO = -0.08254052
eigenvalues EBANDS = -7325.87420764
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.57718180 eV
energy without entropy = -992.49464128 energy(sigma->0) = -992.53591154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.2946960E-03 (-0.4540881E-04)
number of electron 639.9999993 magnetization
augmentation part 48.6749563 magnetization
Broyden mixing:
rms(total) = 0.86557E-02 rms(broyden)= 0.86529E-02
rms(prec ) = 0.99411E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2297
6.2717 2.8402 2.6716 2.6716 2.2852 2.2852 1.5516 1.5516 1.0922 1.0922
0.9545 0.9545 0.8927 0.7948 0.7948 0.6264 0.6264 0.7412 0.7412 0.7262
0.2702 0.2702 0.1424 0.4067 0.4067 0.4612 0.2617 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158838.91947698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.13749856
PAW double counting = 69680.05815261 -69405.91584283
entropy T*S EENTRO = -0.07974184
eigenvalues EBANDS = -7325.05905793
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.57747650 eV
energy without entropy = -992.49773465 energy(sigma->0) = -992.53760558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.9179628E-04 (-0.2479463E-05)
number of electron 639.9999993 magnetization
augmentation part 48.6730861 magnetization
Broyden mixing:
rms(total) = 0.63878E-02 rms(broyden)= 0.63877E-02
rms(prec ) = 0.70874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2286
6.2573 2.6422 2.6422 2.7052 2.4954 2.4954 1.4703 1.4703 1.4512 1.0911
1.0112 1.0112 0.9806 0.7770 0.7770 0.6264 0.6264 0.7215 0.7215 0.6937
0.6937 0.2702 0.2702 0.1424 0.4067 0.4067 0.4613 0.2617 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158839.22428783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.13964197
PAW double counting = 69679.63492613 -69405.49434619
entropy T*S EENTRO = -0.08018964
eigenvalues EBANDS = -7324.75430465
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.57756829 eV
energy without entropy = -992.49737865 energy(sigma->0) = -992.53747347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1359655E-03 (-0.8511870E-05)
number of electron 639.9999993 magnetization
augmentation part 48.6723362 magnetization
Broyden mixing:
rms(total) = 0.37996E-02 rms(broyden)= 0.37990E-02
rms(prec ) = 0.42743E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2560
6.2231 3.2502 3.2502 2.4829 2.4829 2.5420 1.4278 1.4278 1.4625 1.1211
1.1211 1.0387 0.9528 0.9528 0.7613 0.7613 0.6263 0.6263 0.7173 0.7173
0.7341 0.7341 0.1424 0.2702 0.2702 0.4067 0.4067 0.4612 0.2617 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158839.38818991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.13931196
PAW double counting = 69676.29833938 -69402.16155410
entropy T*S EENTRO = -0.08047735
eigenvalues EBANDS = -7324.58612615
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.57770426 eV
energy without entropy = -992.49722691 energy(sigma->0) = -992.53746558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1335545E-03 (-0.8378006E-05)
number of electron 639.9999993 magnetization
augmentation part 48.6701000 magnetization
Broyden mixing:
rms(total) = 0.27426E-02 rms(broyden)= 0.27416E-02
rms(prec ) = 0.30425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2567
6.4082 3.1663 3.1663 2.3929 2.3929 2.2800 2.2800 1.4646 1.4646 1.1270
1.0330 1.0330 0.9719 0.9719 0.6263 0.6263 0.8289 0.8289 0.7523 0.7523
0.7079 0.7066 0.7066 0.4067 0.4067 0.2702 0.2702 0.1424 0.4612 0.2617
0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158839.68019260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.14066024
PAW double counting = 69672.65759215 -69398.52485376
entropy T*S EENTRO = -0.08099869
eigenvalues EBANDS = -7324.29103706
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.57783781 eV
energy without entropy = -992.49683912 energy(sigma->0) = -992.53733847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.6415990E-04 (-0.8170161E-06)
number of electron 639.9999993 magnetization
augmentation part 48.6710381 magnetization
Broyden mixing:
rms(total) = 0.12308E-02 rms(broyden)= 0.12307E-02
rms(prec ) = 0.13805E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2996
6.7729 3.5415 3.5415 2.4627 2.4627 2.4210 2.4210 1.4915 1.4915 1.0702
1.0702 1.1304 1.1304 1.0265 0.8619 0.8619 0.6263 0.6263 0.7339 0.7339
0.6961 0.6961 0.7250 0.7250 0.2702 0.2702 0.1424 0.4067 0.4067 0.4612
0.2617 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158839.82708504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.14036777
PAW double counting = 69673.63980801 -69399.50656950
entropy T*S EENTRO = -0.08075208
eigenvalues EBANDS = -7324.14466305
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.57790197 eV
energy without entropy = -992.49714990 energy(sigma->0) = -992.53752593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.6202830E-04 (-0.1852200E-06)
number of electron 639.9999993 magnetization
augmentation part 48.6707493 magnetization
Broyden mixing:
rms(total) = 0.79278E-03 rms(broyden)= 0.79276E-03
rms(prec ) = 0.88011E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3118
6.7795 4.2142 3.5350 2.5863 2.5863 2.5476 1.7450 1.7450 1.5457 1.2092
1.2092 1.1246 1.0176 1.0176 0.8857 0.8857 0.6263 0.6263 0.7744 0.7744
0.7228 0.7228 0.7633 0.6891 0.6891 0.2702 0.2702 0.1424 0.0481 0.4067
0.4067 0.2617 0.4612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158840.02142054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.14077629
PAW double counting = 69673.40755029 -69399.27451127
entropy T*S EENTRO = -0.08082762
eigenvalues EBANDS = -7323.95052307
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.57796400 eV
energy without entropy = -992.49713638 energy(sigma->0) = -992.53755019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.3442892E-04 (-0.3273180E-06)
number of electron 639.9999993 magnetization
augmentation part 48.6705791 magnetization
Broyden mixing:
rms(total) = 0.33151E-03 rms(broyden)= 0.33133E-03
rms(prec ) = 0.37729E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3371
6.5692 5.4756 3.0944 2.6417 2.6417 2.5502 1.8263 1.8263 1.3959 1.3959
1.2280 1.2280 1.0876 1.0876 0.9373 0.9373 0.6263 0.6263 0.7718 0.7718
0.7723 0.7723 0.7587 0.7587 0.7069 0.7069 0.2702 0.2702 0.1424 0.0481
0.4067 0.4067 0.2617 0.4612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158840.07240574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.14107799
PAW double counting = 69672.88715823 -69398.75449621
entropy T*S EENTRO = -0.08085408
eigenvalues EBANDS = -7323.89947053
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.57799843 eV
energy without entropy = -992.49714435 energy(sigma->0) = -992.53757139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.2765260E-04 (-0.1243132E-06)
number of electron 639.9999993 magnetization
augmentation part 48.6707651 magnetization
Broyden mixing:
rms(total) = 0.73883E-03 rms(broyden)= 0.73876E-03
rms(prec ) = 0.78788E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4147
6.8926 6.8926 3.6678 2.7481 2.7481 2.4783 2.0321 1.7417 1.7417 1.3274
1.3274 1.4283 1.1486 0.9959 0.9959 0.6263 0.6263 0.8985 0.8985 0.7724
0.7724 0.7786 0.7786 0.7188 0.7188 0.7460 0.7460 0.2702 0.2702 0.1424
0.0481 0.4067 0.4067 0.2617 0.4612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158840.09078812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.14088134
PAW double counting = 69672.48258951 -69398.35034852
entropy T*S EENTRO = -0.08079625
eigenvalues EBANDS = -7323.88055596
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.57802608 eV
energy without entropy = -992.49722983 energy(sigma->0) = -992.53762796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1866879E-04 (-0.2048672E-06)
number of electron 639.9999993 magnetization
augmentation part 48.6700263 magnetization
Broyden mixing:
rms(total) = 0.15678E-02 rms(broyden)= 0.15677E-02
rms(prec ) = 0.18045E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4296
7.3326 7.3326 3.4385 2.7597 2.7597 2.5077 1.8009 1.8009 1.7969 1.7969
1.3497 1.3497 0.9900 0.9900 1.0914 1.0225 1.0225 0.6263 0.6263 0.7705
0.7705 0.7204 0.7204 0.8051 0.8051 0.7366 0.7366 0.7395 0.2702 0.2702
0.1424 0.0481 0.4067 0.4067 0.2617 0.4612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158840.12312571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.14079830
PAW double counting = 69671.93895021 -69397.80728604
entropy T*S EENTRO = -0.08101444
eigenvalues EBANDS = -7323.84735898
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.57804475 eV
energy without entropy = -992.49703031 energy(sigma->0) = -992.53753753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.5339680E-05 ( 0.1002084E-06)
number of electron 639.9999993 magnetization
augmentation part 48.6700263 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158840.11791952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.14072290
PAW double counting = 69671.82580561 -69397.69431149
entropy T*S EENTRO = -0.08092852
eigenvalues EBANDS = -7323.85241098
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.57805009 eV
energy without entropy = -992.49712157 energy(sigma->0) = -992.53758583
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -98.0374 2 -98.0374 3 -98.7911 4 -98.7911 5 -97.3686
6 -97.3686 7 -97.3336 8 -97.3336 9 -78.5886 10 -78.5886
11 -77.5890 12 -77.5890 13 -77.5262 14 -77.5262 15 -77.7400
16 -77.7400 17 -79.6991 18 -79.6991 19 -77.9384 20 -77.9384
21 -79.6808 22 -79.6808 23 -79.5428 24 -79.5428 25 -78.8725
26 -78.8725 27 -80.8516 28 -80.8516 29 -80.0621 30 -80.0621
31 -76.6711 32 -76.6711 33 -77.8246 34 -77.8246 35 -77.2301
36 -77.2301 37 -78.0247 38 -78.0247 39 -76.3945 40 -76.3945
41 -77.4015 42 -77.4015 43 -78.6247 44 -78.6247 45 -77.4958
46 -77.4958 47 -76.9718 48 -76.9718 49 -78.5668 50 -78.5668
51 -77.2903 52 -77.2903 53 -76.9329 54 -76.9329 55 -77.9875
56 -77.9875 57 -77.7769 58 -77.7769 59 -77.8788 60 -77.8788
61 -78.3318 62 -78.3318 63 -78.3737 64 -78.3737 65 -78.0157
66 -78.0157 67 -78.6165 68 -78.6165 69 -81.2421 70 -81.2421
71 -76.6423 72 -76.6423 73 -77.7674 74 -77.7674 75 -77.3176
76 -77.3176 77 -78.4629 78 -78.4629 79 -76.6760 80 -76.6760
81 -77.5282 82 -77.5282 83 -78.5458 84 -78.5458 85 -76.3729
86 -76.3729 87 -78.5863 88 -78.5863 89 -43.8262 90 -43.8262
91 -41.6932 92 -41.6932 93 -42.7816 94 -42.7816 95 -41.2009
96 -41.2009 97 -42.6955 98 -42.6955 99 -43.7792 100 -43.7792
101 -42.6778 102 -42.6778 103 -43.6818 104 -43.6818 105 -41.7436
106 -41.7436 107 -42.2630 108 -42.2630 109 -41.7921 110 -41.7921
111 -44.6531 112 -44.6531 113 -43.6626 114 -43.6626 115 -43.2701
116 -43.2701 117 -41.9342 118 -41.9342 119 -41.3992 120 -41.3992
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314 -3.1986 1.99979
315 -3.1764 1.99796
316 -3.1751 1.99768
317 -3.1303 1.92491
318 -3.1291 1.91900
319 -3.0982 1.61659
320 -3.0975 1.60510
321 -3.0077 0.09142
322 -3.0070 0.08786
323 -0.7983 0.00000
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325 -0.2928 0.00000
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332 1.1596 0.00000
333 1.1934 0.00000
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440 5.3511 0.00000
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447 5.5060 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
43.110 49.516 0.001 -0.005 -0.006 0.001 -0.006 -0.007
49.516 56.875 0.001 -0.005 -0.006 0.002 -0.007 -0.009
0.001 0.001 8.790 0.000 -0.000 11.906 0.000 -0.000
-0.005 -0.005 0.000 8.791 -0.000 0.000 11.907 -0.001
-0.006 -0.006 -0.000 -0.000 8.788 -0.000 -0.001 11.904
0.001 0.002 11.906 0.000 -0.000 16.146 0.000 -0.000
-0.006 -0.007 0.000 11.907 -0.001 0.000 16.147 -0.001
-0.007 -0.009 -0.000 -0.001 11.904 -0.000 -0.001 16.143
total augmentation occupancy for first ion, spin component: 1
57.254 -45.620 -0.112 0.449 -0.110 0.073 -0.313 0.032
-45.620 37.264 0.088 -0.353 0.094 -0.058 0.250 -0.024
-0.112 0.088 9.951 0.035 -0.031 -5.044 -0.021 0.020
0.449 -0.353 0.035 10.334 -0.147 -0.021 -5.274 0.090
-0.110 0.094 -0.031 -0.147 9.766 0.019 0.090 -4.930
0.073 -0.058 -5.044 -0.021 0.019 2.716 0.014 -0.011
-0.313 0.250 -0.021 -5.274 0.090 0.014 2.855 -0.056
0.032 -0.024 0.020 0.090 -4.930 -0.011 -0.056 2.652
------------------------ aborting loop because EDIFF is reached ----------------------------------------
DFT-D2 method for vdW energy calculation
-------------------------------------------------------------------
Parameters of vdW forcefield:
C6(Jnm^6/mol) R0(A)
-----------------------------
S 5.570 1.683
O 0.700 1.342
H 0.140 1.001
Mg 5.710 1.364
vdW correction parametrized for the method
IVDW = 1
VDW_RADIUS = 50.000 A
VDW_S6 = 0.750
VDW_SR = 1.000
VDW_D = 20.000
LVDW_EWALD = F
Number of pair interactions contributing to vdW energy: 2102330
Edisp (eV): -9.13946
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 135819.46639138180.01149************ -0.00000 0.00000 -520.27082
Hartree147243.38201147958.15654************ -0.00000 -0.00000 -120.64645
E(xc) -2945.95311 -2935.31602 -2936.72786 0.00000 0.00000 -2.43128
Local ************************278124.78699 0.00000 0.00000 504.07134
n-local -1706.28627 -1698.79262 -1683.92810 0.00000 0.00000 -0.68758
augment 447.98131 417.82738 409.57265 0.00000 -0.00000 8.72604
Kinetic 12607.88976 12145.00029 12027.67559 0.00000 -0.00000 126.98315
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.57527 -12.78082 -10.02789 0.00000 0.00000 -0.16825
-------------------------------------------------------------------------------------
Total -0.28373 -5.25607 -16.95550 0.00000 0.00000 -4.42385
in kB -0.09931 -1.83974 -5.93481 0.00000 0.00000 -1.54845
external pressure = -2.62 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.167E+01 -.230E+01 0.179E+03 0.110E+01 0.229E+01 -.178E+03 0.144E+00 0.997E-02 -.343E+00 -.881E-03 0.123E-04 0.206E-02
-.167E+01 0.230E+01 0.179E+03 0.110E+01 -.229E+01 -.178E+03 0.144E+00 -.997E-02 -.343E+00 -.881E-03 -.123E-04 0.206E-02
0.288E+02 -.786E+00 0.336E+03 -.274E+02 0.580E+00 -.331E+03 -.998E+00 0.195E+00 -.244E+01 0.333E-03 0.851E-05 0.167E-02
0.288E+02 0.786E+00 0.336E+03 -.274E+02 -.580E+00 -.331E+03 -.998E+00 -.195E+00 -.244E+01 0.333E-03 -.851E-05 0.167E-02
-.406E+00 -.144E+01 -.142E+01 0.923E+00 0.948E+00 0.239E+01 -.130E+00 0.452E+00 -.217E+00 0.154E-02 0.854E-05 0.165E-02
-.406E+00 0.144E+01 -.142E+01 0.923E+00 -.948E+00 0.239E+01 -.130E+00 -.452E+00 -.217E+00 0.154E-02 -.854E-05 0.165E-02
0.249E+01 0.228E+01 -.181E+03 -.240E+01 -.232E+01 0.180E+03 -.274E-01 -.481E-02 0.130E+00 -.190E-02 -.244E-05 0.106E-02
0.249E+01 -.228E+01 -.181E+03 -.240E+01 0.232E+01 0.180E+03 -.274E-01 0.481E-02 0.130E+00 -.190E-02 0.244E-05 0.106E-02
-----------------------------------------------------------------------------------------------
0.291E+02 0.225E-09 0.163E+03 -.184E-12 0.495E-12 -.352E-11 -.291E+02 0.000E+00 -.163E+03 -.820E-03 0.814E-13 0.520E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.28257 5.02238 4.34354 0.533618 0.001841 -0.126638
22.08302 2.18809 4.34354 0.533618 -0.001841 -0.126638
1.34886 1.41714 4.45819 0.644209 -0.041675 -1.149767
15.14931 5.79333 4.45819 0.644209 0.041675 -1.149767
10.79174 1.41714 8.63343 -1.553899 0.022742 2.143232
24.59219 5.79333 8.63343 -1.553899 -0.022742 2.143232
3.85803 5.02238 8.74809 0.262925 0.547474 2.204713
17.65848 2.18809 8.74809 0.262925 -0.547474 2.204713
2.11742 2.48266 5.18257 -0.015319 0.204020 0.023459
15.91787 4.72781 5.18257 -0.015319 -0.204020 0.023459
7.87904 4.98249 5.76500 -0.255265 -0.020383 0.066527
21.67949 2.22798 5.76500 -0.255265 0.020383 0.066527
9.74605 5.33962 4.24034 -0.173126 -0.003819 -0.075874
23.54650 1.87085 4.24034 -0.173126 0.003819 -0.075874
8.03880 3.69801 3.69348 0.045753 -0.363426 -0.256275
21.83925 3.51246 3.69348 0.045753 0.363426 -0.256275
26.09912 6.99632 3.23784 0.103507 -0.509061 -0.966971
12.29867 0.21415 3.23784 0.103507 0.509061 -0.966971
1.00739 3.39108 7.52774 -0.152882 -0.098988 -0.039883
14.80784 3.81939 7.52774 -0.152882 0.098988 -0.039883
26.92064 4.17852 3.52058 0.159747 0.285895 -1.222184
13.12019 3.03195 3.52058 0.159747 -0.285895 -1.222184
10.28825 2.20334 2.94018 0.653187 -0.373613 -0.921217
24.08870 5.00713 2.94018 0.653187 0.373613 -0.921217
4.77398 2.86116 5.78753 -0.126046 -0.114344 -0.812621
18.57443 4.34931 5.78753 -0.126046 0.114344 -0.812621
4.87792 3.57580 3.02658 -0.281131 -0.370856 -1.704198
18.67837 3.63467 3.02658 -0.281131 0.370856 -1.704198
2.67661 4.98512 4.10675 0.252320 0.041546 -1.125009
16.47706 2.22535 4.10675 0.252320 -0.041546 -1.125009
4.62659 6.08790 9.47246 -0.451684 -0.403358 -0.633872
18.42704 1.12257 9.47246 -0.451684 0.403358 -0.633872
7.51401 6.08790 3.61917 -0.621827 0.174341 -0.270395
21.31446 1.12257 3.61917 -0.621827 -0.174341 -0.270395
10.02318 2.48266 7.90906 0.233208 -0.075336 -0.617209
23.82363 4.72781 7.90906 0.233208 0.075336 -0.617209
1.75239 1.37725 3.03673 0.070644 -0.045443 0.073422
15.55284 5.83322 3.03673 0.070644 0.045443 0.073422
10.38821 1.37725 10.05490 0.410489 -0.034364 -0.887153
24.18866 5.83322 10.05490 0.410489 0.034364 -0.887153
4.26156 4.98249 7.32663 0.312333 -0.133353 -1.437712
18.06201 2.22798 7.32663 0.312333 0.133353 -1.437712
27.48627 1.73438 4.56139 -0.512174 0.109538 0.003871
13.68582 5.47609 4.56139 -0.512174 -0.109538 0.003871
12.25522 1.73438 8.53024 1.131758 0.144097 -0.412551
26.05567 5.47609 8.53024 1.131758 -0.144097 -0.412551
2.39455 5.33962 8.85128 -0.254282 -0.072145 -0.392659
16.19500 1.87085 8.85128 -0.254282 0.072145 -0.392659
1.59262 0.09277 5.10825 -0.031233 -0.242910 0.104493
15.39307 7.11770 5.10825 -0.031233 0.242910 0.104493
10.54798 0.09277 7.98338 0.366040 -0.065240 -0.745003
24.34843 7.11770 7.98338 0.366040 0.065240 -0.745003
4.10179 3.69801 9.39815 -0.332751 -0.162389 -0.252255
17.90224 3.51246 9.39815 -0.332751 0.162389 -0.252255
11.13321 3.39108 5.56389 0.254902 0.005659 -0.562571
24.93366 3.81939 5.56389 0.254902 -0.005659 -0.562571
1.82891 0.57328 7.81048 -0.131480 0.184171 -0.145251
15.62936 6.63719 7.81048 -0.131480 -0.184171 -0.145251
10.31168 0.57328 5.28115 0.177603 0.132865 -0.409681
24.11213 6.63719 5.28115 0.177603 -0.132865 -0.409681
12.82086 4.17852 9.57104 0.196259 0.231130 1.007458
26.62131 3.03195 9.57104 0.196259 -0.231130 1.007458
26.94407 5.80857 5.86155 0.078535 0.009671 -0.508659
13.14362 1.40190 5.86155 0.078535 -0.009671 -0.508659
12.79742 5.80857 7.23008 0.258959 -0.055699 -0.032171
26.59787 1.40190 7.23008 0.258959 0.055699 -0.032171
1.85235 2.20334 10.15145 -0.609328 -0.344942 0.773948
15.65280 5.00713 10.15145 -0.609328 0.344942 0.773948
4.85744 6.46639 3.01420 -0.654822 0.712717 -1.589111
18.65789 0.74408 3.01420 -0.654822 -0.712717 -1.589111
7.28315 6.46639 10.07743 -0.316840 1.143642 0.323639
21.08360 0.74408 10.07743 -0.316840 -1.143642 0.323639
7.36662 2.86116 7.30409 -0.078739 -0.119778 -0.379724
21.16707 4.34931 7.30409 -0.078739 0.119778 -0.379724
7.38709 7.18104 7.31648 -0.121355 0.099711 -0.446433
21.18754 0.02943 7.31648 -0.121355 -0.099711 -0.446433
4.75351 7.18104 5.77515 -0.085185 0.103807 -0.704825
18.55396 0.02943 5.77515 -0.085185 -0.103807 -0.704825
7.26268 3.57580 10.06504 -0.213616 -0.445747 0.632287
21.06313 3.63467 10.06504 -0.213616 0.445747 0.632287
5.18578 1.37989 8.39665 0.010435 0.056253 -0.299437
18.98623 5.83058 8.39665 0.010435 -0.056253 -0.299437
6.95481 1.37989 4.69498 -0.361922 0.013312 -0.330675
20.75526 5.83058 4.69498 -0.361922 -0.013312 -0.330675
9.46399 4.98512 8.98488 -0.081921 0.006210 -0.085704
23.26444 2.22535 8.98488 -0.081921 -0.006210 -0.085704
13.64238 6.99632 9.85378 0.015873 -0.504518 0.829219
27.44283 0.21415 9.85378 0.015873 0.504518 0.829219
26.52927 6.76690 2.38414 -0.072413 0.464057 0.668683
12.72882 0.44357 2.38414 -0.072413 -0.464057 0.668683
1.43754 3.16167 6.67403 0.033975 -0.015186 0.077977
15.23799 4.04880 6.67403 0.033975 0.015186 0.077977
26.59949 0.53207 3.65549 0.239683 0.319276 0.153921
12.79904 6.67840 3.65549 0.239683 -0.319276 0.153921
1.50776 4.13730 7.94538 0.201523 0.254551 0.223950
15.30821 3.07317 7.94538 0.201523 -0.254551 0.223950
27.09572 3.31879 3.98038 0.060176 -0.487225 0.195403
13.29527 3.89168 3.98038 0.060176 0.487225 0.195403
26.94837 3.98775 2.55467 -0.061397 -0.072511 0.818663
13.14792 3.22272 2.55467 -0.061397 0.072511 0.818663
9.51654 2.79192 3.08325 -0.580254 0.506000 0.215740
23.31699 4.41855 3.08325 -0.580254 -0.506000 0.215740
24.22677 5.14187 1.97820 -0.343161 -0.155783 0.662951
10.42632 2.06860 1.97820 -0.343161 0.155783 0.662951
26.73595 1.53664 6.26810 -0.038748 0.024645 0.116429
12.93550 5.67383 6.26810 -0.038748 -0.024645 0.116429
3.86109 2.50896 5.61331 0.050652 -0.009837 0.208818
17.66154 4.70151 5.61331 0.050652 0.009837 0.208818
4.62653 3.66216 6.36340 -0.044175 0.371798 0.425780
18.42698 3.54831 6.36340 -0.044175 -0.371798 0.425780
5.11917 2.77481 2.50198 0.061104 0.633864 0.695594
18.91962 4.43566 2.50198 0.061104 -0.633864 0.695594
4.93933 3.34221 3.98345 0.034932 -0.193588 0.992208
18.73978 3.86826 3.98345 0.034932 0.193588 0.992208
2.27585 4.16975 4.48093 -0.141615 -0.529866 0.260784
16.07630 3.04072 4.48093 -0.141615 0.529866 0.260784
7.42633 2.17392 4.35187 0.224617 0.274135 0.047146
21.22678 5.03655 4.35187 0.224617 -0.274135 0.047146
10.70305 3.16167 6.41759 -0.187993 -0.133194 0.459983
24.50350 4.04880 6.41759 -0.187993 0.133194 0.459983
10.63283 4.13730 5.14624 -0.102517 0.107635 0.007631
24.43328 3.07317 5.14624 -0.102517 -0.107635 0.007631
2.00399 6.92402 8.27028 0.175386 -0.326869 0.157363
15.80444 0.28645 8.27028 0.175386 0.326869 0.157363
10.13660 6.92402 4.82135 -0.133195 -0.185584 0.024626
23.93705 0.28645 4.82135 -0.133195 0.185584 0.024626
12.64578 3.31879 9.11124 -0.171706 -0.399428 -0.057118
26.44623 3.89168 9.11124 -0.171706 0.399428 -0.057118
1.85665 0.38252 6.84456 0.018957 0.002319 0.199632
15.65710 6.82795 6.84456 0.018957 -0.002319 0.199632
10.28395 0.38252 6.24706 -0.025053 -0.013912 0.350237
24.08440 6.82795 6.24706 -0.025053 0.013912 0.350237
12.79312 3.98775 10.53696 -0.124291 -0.015306 -0.821587
26.59357 3.22272 10.53696 -0.124291 0.015306 -0.821587
0.11488 6.39716 5.71848 0.002627 0.039428 0.107780
13.91533 0.81331 5.71848 0.002627 -0.039428 0.107780
12.02571 6.39716 7.37315 -0.306595 0.122182 0.132777
25.82616 0.81331 7.37315 -0.306595 -0.122182 0.132777
2.62406 2.79192 10.00837 0.580939 0.456734 -0.121829
16.42451 4.41855 10.00837 0.580939 -0.456734 -0.121829
13.00555 1.53664 6.82353 -0.170617 0.072585 0.355357
26.80600 5.67383 6.82353 -0.170617 -0.072585 0.355357
5.77033 6.11419 3.18842 1.244197 -0.191932 0.367702
19.57078 1.09628 3.18842 1.244197 0.191932 0.367702
6.37026 6.11419 9.90321 0.120057 0.029116 0.225735
20.17071 1.09628 9.90321 0.120057 -0.029116 0.225735
8.27951 2.50896 7.47831 0.001973 0.047212 0.102425
22.07996 4.70151 7.47831 0.001973 -0.047212 0.102425
5.00490 0.05693 2.43833 -0.119244 -0.756128 0.806025
18.80535 7.15354 2.43833 -0.119244 0.756128 0.806025
7.13570 0.05693 10.65330 0.150099 -0.891910 -0.734934
20.93615 7.15354 10.65330 0.150099 0.891910 -0.734934
7.51407 3.66216 6.72822 0.066386 -0.011855 0.150689
21.31452 3.54831 6.72822 0.066386 0.011855 0.150689
7.62834 6.38004 6.79188 0.026270 0.002419 0.143897
21.42879 0.83043 6.79188 0.026270 -0.002419 0.143897
4.51225 6.38004 6.29975 -0.029260 -0.322024 0.382879
18.31270 0.83043 6.29975 -0.029260 0.322024 0.382879
7.02143 2.77481 10.58964 0.094942 0.474656 -0.707281
20.82188 4.43566 10.58964 0.094942 -0.474656 -0.707281
7.44850 6.94745 8.27335 0.033853 -0.090770 0.427638
21.24895 0.26302 8.27335 0.033853 0.090770 0.427638
4.69209 6.94745 4.81828 0.023713 0.146261 0.699909
18.49254 0.26302 4.81828 0.023713 -0.146261 0.699909
7.20127 3.34221 9.10817 -0.032685 -0.175651 0.172018
21.00172 3.86826 9.10817 -0.032685 0.175651 0.172018
4.78502 0.56451 8.77082 -0.039451 -0.311144 0.195264
18.58547 6.64596 8.77082 -0.039451 0.311144 0.195264
7.35558 0.56451 4.32081 0.212323 -0.288846 -0.007768
21.15603 6.64596 4.32081 0.212323 0.288846 -0.007768
9.86475 4.16975 8.61070 0.091179 0.104945 0.068379
23.66520 3.04072 8.61070 0.091179 -0.104945 0.068379
2.20509 5.77916 4.44986 -0.215982 0.540919 0.278975
16.00554 1.43131 4.44986 -0.215982 -0.540919 0.278975
9.93550 5.77916 8.64176 0.023650 -0.123071 0.058086
23.73595 1.43131 8.64176 0.023650 0.123071 0.058086
4.71427 2.17392 8.73976 -0.042032 0.230045 0.121363
18.51472 5.03655 8.73976 -0.042032 -0.230045 0.121363
13.21223 6.76690 10.70749 -0.011805 0.434284 -0.682355
27.01268 0.44357 10.70749 -0.011805 -0.434284 -0.682355
13.14201 0.53207 9.43614 -0.311199 0.321152 -0.076774
26.94246 6.67840 9.43614 -0.311199 -0.321152 -0.076774
15.51472 5.14187 11.11342 0.330767 -0.149508 -0.671990
1.71427 2.06860 11.11342 0.330767 0.149508 -0.671990
11.71594 1.80262 4.40087 -0.434296 0.004310 1.099978
25.51639 5.40785 4.40087 -0.434296 -0.004310 1.099978
3.56113 4.96616 2.25592 0.426318 -0.015539 2.022723
17.36158 2.24431 2.25592 0.426318 0.015539 2.022723
6.07030 1.36093 6.54581 0.388290 -0.046871 0.751533
19.87075 5.84954 6.54581 0.388290 0.046871 0.751533
14.22511 5.40785 8.69076 0.065615 -0.034472 -0.395597
0.42466 1.80262 8.69076 0.065615 0.034472 -0.395597
-----------------------------------------------------------------------------------
total drift: -0.004386 0.000000 0.002273
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1001.7175111073 eV
energy without entropy= -1001.6365825831 energy(sigma->0) = -1001.67704685
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.7747875E+01 (-0.9725896E+02)
number of electron 640.0000020 magnetization
augmentation part 49.0661697 magnetization
free energy = -0.984830169884E+03 energy without entropy= -0.984830169593E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.4385057E+01 (-0.3947549E+01)
number of electron 640.0000019 magnetization
augmentation part 48.2751052 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7546
0.7546
free energy = -0.989215226823E+03 energy without entropy= -0.989215220577E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2560
total energy-change (2. order) :-0.3517306E+01 (-0.1604721E+01)
number of electron 640.0000021 magnetization
augmentation part 49.1893130 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6555
0.8151 0.4958
free energy = -0.992732532766E+03 energy without entropy= -0.992732532766E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) : 0.3556863E+01 (-0.6975653E+00)
number of electron 640.0000021 magnetization
augmentation part 48.9293229 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9893
0.6023 1.1828 1.1828
free energy = -0.989175670111E+03 energy without entropy= -0.989175670111E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.2112129E+01 (-0.8564818E+00)
number of electron 640.0000020 magnetization
augmentation part 48.7641888 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0898
1.4383 1.4383 0.6734 0.8092
free energy = -0.987063541101E+03 energy without entropy= -0.987063072212E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.7499730E+00 (-0.8978567E-01)
number of electron 640.0000019 magnetization
augmentation part 48.0723646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9264
1.4799 1.4799 0.7241 0.7241 0.2241
free energy = -0.987813514144E+03 energy without entropy= -0.987718565020E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) : 0.8970439E+00 (-0.6434830E+00)
number of electron 640.0000020 magnetization
augmentation part 48.7965032 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0585
2.4364 1.1084 0.9982 0.9982 0.6263 0.1833
free energy = -0.986916470223E+03 energy without entropy= -0.986915554754E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2717018E-01 (-0.2287415E-01)
number of electron 640.0000020 magnetization
augmentation part 48.8002109 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0722
2.4805 1.1355 1.1355 0.9377 0.9377 0.6888 0.1897
free energy = -0.986943640401E+03 energy without entropy= -0.986943601097E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.2805313E-01 (-0.5043540E-02)
number of electron 640.0000020 magnetization
augmentation part 48.7908953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0685
2.5848 1.2519 1.2519 0.8750 0.8750 0.8931 0.6277 0.1889
free energy = -0.986915587276E+03 energy without entropy= -0.986915549669E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1646768E-01 (-0.1927735E-02)
number of electron 640.0000020 magnetization
augmentation part 48.7901596 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0785
2.5252 1.2786 1.2786 1.0091 1.0091 0.8760 0.8760 0.6644 0.1890
free energy = -0.986899119596E+03 energy without entropy= -0.986899025866E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.3543230E-01 (-0.1687983E-03)
number of electron 640.0000020 magnetization
augmentation part 48.7860448 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2007
2.2794 2.2794 1.3339 1.3339 1.2884 0.9022 0.9022 0.6518 0.8468 0.1890
free energy = -0.986863687294E+03 energy without entropy= -0.986863141746E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) : 0.5752626E-01 (-0.1787424E-02)
number of electron 640.0000020 magnetization
augmentation part 48.6138709 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0980
2.2432 2.2432 1.5144 1.1976 1.1976 1.0692 0.8527 0.8527 0.6444 0.1890
0.0745
free energy = -0.986806161032E+03 energy without entropy= -0.986735570081E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1611721E-01 (-0.5650911E-02)
number of electron 640.0000020 magnetization
augmentation part 48.7158267 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0169
2.1817 2.1817 1.4201 1.2549 1.2549 0.9766 0.8927 0.8927 0.6476 0.1890
0.1552 0.1552
free energy = -0.986790043821E+03 energy without entropy= -0.986749222829E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1297959E-02 (-0.8589785E-03)
number of electron 640.0000020 magnetization
augmentation part 48.7045353 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0166
2.2679 2.2679 1.4421 1.4421 0.9332 0.9332 1.0622 0.8878 0.6529 0.4991
0.4991 0.1890 0.1388
free energy = -0.986791341780E+03 energy without entropy= -0.986745657948E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.7813588E-02 (-0.2164322E-03)
number of electron 640.0000020 magnetization
augmentation part 48.6369069 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0845
1.9788 1.9788 1.9199 1.3557 1.3557 1.1704 1.1704 1.1708 0.8646 0.8646
0.6460 0.1890 0.3633 0.1556
free energy = -0.986799155368E+03 energy without entropy= -0.986731703648E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) : 0.5290816E-02 (-0.9337204E-02)
number of electron 640.0000020 magnetization
augmentation part 48.7327501 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1151
2.7709 2.3097 1.8437 1.8437 1.1423 1.1423 1.0246 0.8291 0.8291 0.8186
0.8186 0.6469 0.1890 0.3615 0.1559
free energy = -0.986793864552E+03 energy without entropy= -0.986759805548E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.4731851E-03 (-0.1948719E-03)
number of electron 640.0000020 magnetization
augmentation part 48.7065358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0594
2.5665 2.4383 1.8653 1.8653 1.1394 1.1394 1.0695 0.7827 0.7827 0.8078
0.8078 0.6434 0.1890 0.3488 0.3488 0.1557
free energy = -0.986793391367E+03 energy without entropy= -0.986746294786E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.1148735E-02 (-0.8400511E-03)
number of electron 640.0000020 magnetization
augmentation part 48.7220704 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0821
2.8222 2.5444 1.8661 1.8661 1.1849 1.1849 0.9304 0.9304 1.0912 0.8132
0.8132 0.6441 0.6441 0.1890 0.3742 0.3421 0.1558
free energy = -0.986792242632E+03 energy without entropy= -0.986751902066E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.3344085E-04 (-0.4361156E-04)
number of electron 640.0000020 magnetization
augmentation part 48.7127457 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1404
3.4444 2.4122 1.8292 1.8292 1.6823 1.1187 1.1187 0.9295 0.9295 0.8614
0.8614 0.9570 0.8555 0.6487 0.1890 0.3732 0.3311 0.1558
free energy = -0.986792209191E+03 energy without entropy= -0.986747579542E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.8115387E-03 (-0.1043193E-03)
number of electron 640.0000020 magnetization
augmentation part 48.7093042 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1578
3.5780 2.4837 1.8197 1.8197 1.9792 1.1969 1.1969 0.9370 0.9370 0.9534
0.9534 0.7953 0.7953 0.8338 0.6460 0.1890 0.3831 0.3447 0.1558
free energy = -0.986793020729E+03 energy without entropy= -0.986746934960E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.5716227E-04 (-0.2530077E-03)
number of electron 640.0000020 magnetization
augmentation part 48.7038684 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1933
4.0751 2.3905 2.3905 1.8201 1.8201 1.1987 1.1987 0.9479 0.9479 1.0564
0.9630 0.9630 0.7961 0.7961 0.7863 0.6468 0.1890 0.3820 0.3428 0.1558
free energy = -0.986793077892E+03 energy without entropy= -0.986744971067E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2943149E-03 (-0.5639417E-05)
number of electron 640.0000020 magnetization
augmentation part 48.7025872 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2075
4.2135 2.9904 1.7899 1.7899 1.9191 1.3560 1.2415 1.2415 0.9673 0.9673
0.9715 0.9715 0.8271 0.8271 0.8661 0.6464 0.7023 0.1890 0.3818 0.3433
0.1558
free energy = -0.986793372207E+03 energy without entropy= -0.986744734734E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1468020E-03 (-0.1078650E-04)
number of electron 640.0000020 magnetization
augmentation part 48.7071342 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2836
5.2179 2.6298 2.6298 1.9876 1.7421 1.7421 1.2034 1.2034 0.9330 0.9330
1.0363 1.0363 0.9126 0.9126 0.8315 0.8315 0.6468 0.7394 0.1890 0.3820
0.3433 0.1558
free energy = -0.986793519009E+03 energy without entropy= -0.986746741991E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1518654E-03 (-0.1410806E-04)
number of electron 640.0000020 magnetization
augmentation part 48.7058542 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3262
5.8633 2.7947 2.7947 1.8168 1.8168 1.6616 1.6616 1.1344 1.1344 0.9542
0.9542 1.0856 0.9393 0.9393 0.8513 0.8513 0.7666 0.7666 0.6471 0.1890
0.3819 0.3432 0.1558
free energy = -0.986793670874E+03 energy without entropy= -0.986746461440E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.7674784E-04 (-0.7373038E-06)
number of electron 640.0000020 magnetization
augmentation part 48.7052447 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3547
6.4739 3.0897 2.2787 2.1113 2.1113 1.7548 1.7548 1.1600 1.1600 0.9472
0.9472 1.1887 0.9260 0.9260 0.8361 0.8361 0.7743 0.7743 0.7461 0.6476
0.1890 0.3819 0.3432 0.1558
free energy = -0.986793747622E+03 energy without entropy= -0.986746287067E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.3889517E-04 (-0.7101546E-05)
number of electron 640.0000020 magnetization
augmentation part 48.7062035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3987
6.8723 3.4019 2.3546 2.2802 2.2802 1.8092 1.8092 1.1886 1.1886 0.9650
0.9650 1.0739 1.0739 0.9505 0.9505 0.8315 0.8315 0.8156 0.8156 0.7938
0.6471 0.1890 0.3819 0.3432 0.1558
free energy = -0.986793786517E+03 energy without entropy= -0.986746662237E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.3027101E-04 (-0.1263101E-06)
number of electron 640.0000020 magnetization
augmentation part 48.7067007 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4527
7.5022 4.0280 2.6243 2.6243 2.2843 1.8040 1.8040 1.2077 1.2077 0.9705
0.9705 0.9556 0.9556 1.0284 1.0284 0.8348 0.8348 0.8910 0.8910 0.8036
0.8036 0.6471 0.1890 0.3819 0.3432 0.1558
free energy = -0.986793816788E+03 energy without entropy= -0.986746905099E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.2746456E-04 (-0.2952667E-06)
number of electron 640.0000020 magnetization
augmentation part 48.7060950 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4635
7.8532 4.2053 2.6506 2.6506 2.2205 1.8142 1.8142 1.2491 1.2491 0.9695
0.9695 1.0982 1.0982 1.0409 1.0409 0.9266 0.9266 0.8310 0.8310 0.7979
0.7979 0.7627 0.6472 0.1890 0.3819 0.3432 0.1558
free energy = -0.986793844253E+03 energy without entropy= -0.986746674521E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.9983814E-05 ( 0.5143398E-07)
number of electron 640.0000020 magnetization
augmentation part 48.7060950 magnetization
free energy = -0.986793854237E+03 energy without entropy= -0.986746768196E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -98.1923 2 -98.1923 3 -98.8464 4 -98.8464 5 -97.4445
6 -97.4445 7 -97.5766 8 -97.5766 9 -78.5253 10 -78.5253
11 -77.5419 12 -77.5419 13 -77.9716 14 -77.9716 15 -77.8118
16 -77.8118 17 -79.1722 18 -79.1722 19 -77.6476 20 -77.6476
21 -79.1635 22 -79.1635 23 -79.0642 24 -79.0642 25 -78.7095
26 -78.7095 27 -80.8230 28 -80.8230 29 -80.0315 30 -80.0315
31 -77.9175 32 -77.9175 33 -77.9314 34 -77.9314 35 -77.1022
36 -77.1022 37 -78.7316 38 -78.7316 39 -77.9079 40 -77.9079
41 -76.4767 42 -76.4767 43 -78.3060 44 -78.3060 45 -76.6734
46 -76.6734 47 -77.0532 48 -77.0532 49 -78.4265 50 -78.4265
51 -76.8512 52 -76.8512 53 -77.3911 54 -77.3911 55 -77.8439
56 -77.8439 57 -77.5806 58 -77.5806 59 -77.6716 60 -77.6716
61 -77.8600 62 -77.8600 63 -77.9469 64 -77.9469 65 -77.6446
66 -77.6446 67 -78.3659 68 -78.3659 69 -81.0696 70 -81.0696
71 -76.9150 72 -76.9150 73 -77.7719 74 -77.7719 75 -77.3391
76 -77.3391 77 -78.1025 78 -78.1025 79 -76.4140 80 -76.4140
81 -77.7655 82 -77.7655 83 -78.2761 84 -78.2761 85 -76.2350
86 -76.2350 87 -78.0937 88 -78.0937 89 -44.6178 90 -44.6178
91 -41.4620 92 -41.4620 93 -41.7542 94 -41.7542 95 -40.6677
96 -40.6677 97 -41.6172 98 -41.6172 99 -44.7964 100 -44.7964
101 -41.5424 102 -41.5424 103 -44.5609 104 -44.5609 105 -41.4975
106 -41.4975 107 -42.2792 108 -42.2792 109 -40.8053 110 -40.8053
111 -46.0669 112 -46.0669 113 -42.4788 114 -42.4788 115 -42.6429
116 -42.6429 117 -41.5292 118 -41.5292 119 -40.7101 120 -40.7101
121 -41.3669 122 -41.3669 123 -40.5561 124 -40.5561 125 -41.1331
126 -41.1331 127 -40.3366 128 -40.3366 129 -41.5045 130 -41.5045
131 -40.6239 132 -40.6239 133 -43.2215 134 -43.2215 135 -41.7865
136 -41.7865 137 -40.8138 138 -40.8138 139 -40.9567 140 -40.9567
141 -40.7898 142 -40.7898 143 -42.5656 144 -42.5656 145 -40.4061
146 -40.4061 147 -41.0125 148 -41.0125 149 -46.6288 150 -46.6288
151 -42.6233 152 -42.6233 153 -41.1198 154 -41.1198 155 -40.9411
156 -40.9411 157 -40.6658 158 -40.6658 159 -41.6054 160 -41.6054
161 -40.2217 162 -40.2217 163 -43.0804 164 -43.0804 165 -39.8891
166 -39.8891 167 -41.1091 168 -41.1091 169 -41.6019 170 -41.6019
171 -40.0238 172 -40.0238 173 -42.5158 174 -42.5158 175 -39.8939
176 -39.8939 177 -41.0382 178 -41.0382 179 -43.2616 180 -43.2616
181 -40.5418 182 -40.5418 183 -43.6468 184 -43.6468 185 -42.0948
186 -42.0948 187 -46.4172 188 -46.4172 189 -41.7398 190 -41.7398
191 -41.5432 192 -41.5432
E-fermi : -2.9658 XC(G=0): -3.6469 alpha+bet : -2.5444
Fermi energy: -2.9658364729
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -27.1866 2.00000
3 -26.5012 2.00000
4 -26.5012 2.00000
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239 -5.7735 2.00000
240 -5.7683 2.00000
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246 -5.6322 2.00000
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250 -5.4817 2.00000
251 -5.3813 2.00000
252 -5.3525 2.00000
253 -5.3382 2.00000
254 -5.3032 2.00000
255 -5.2889 2.00000
256 -5.2843 2.00000
257 -5.2250 2.00000
258 -5.2199 2.00000
259 -5.1904 2.00000
260 -5.1885 2.00000
261 -5.1376 2.00000
262 -5.1338 2.00000
263 -5.0765 2.00000
264 -5.0762 2.00000
265 -5.0295 2.00000
266 -5.0222 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
43.152 49.564 0.005 -0.009 0.006 0.006 -0.012 0.009
49.564 56.931 0.005 -0.010 0.007 0.007 -0.014 0.010
0.005 0.005 8.793 0.001 0.002 11.910 0.001 0.003
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0.006 0.007 0.002 -0.001 8.799 0.003 -0.002 11.917
0.006 0.007 11.910 0.001 0.003 16.150 0.001 0.004
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0.009 0.010 0.003 -0.002 11.917 0.004 -0.002 16.160
total augmentation occupancy for first ion, spin component: 1
55.092 -43.932 -0.043 0.557 1.671 0.043 -0.390 -1.017
-43.932 35.969 0.029 -0.436 -1.361 -0.032 0.310 0.822
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0.557 -0.436 0.143 9.520 -0.328 -0.086 -4.785 0.198
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-0.390 0.310 -0.086 -4.785 0.198 0.053 2.568 -0.121
-1.017 0.822 -0.209 0.198 -5.262 0.127 -0.121 2.858
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102434
Edisp (eV): -9.13708
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 134855.12279137347.87004************ -0.00000 -0.00000 -573.14822
Hartree146477.96903147222.35906************ -0.00000 -0.00000 -122.67487
E(xc) -2947.32867 -2936.39510 -2938.10881 -0.00000 -0.00000 -2.32484
Local ************************276402.03995 0.00000 -0.00000 541.26670
n-local -1705.71449 -1697.10425 -1678.42625 0.00000 -0.00000 -0.80755
augment 447.63454 417.66346 408.28675 -0.00000 -0.00000 9.26106
Kinetic 12613.66718 12152.28020 12027.68123 -0.00000 -0.00000 128.04016
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.59816 -12.79560 -10.19442 -0.00000 0.00000 -0.14881
-------------------------------------------------------------------------------------
Total -21.72238 -7.68154 42.43694 0.00000 0.00000 -20.53638
in kB -7.60332 -2.68871 14.85388 0.00000 0.00000 -7.18819
external pressure = 1.52 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.133E+02 -.928E+01 0.548E+03 -.119E+02 0.829E+01 -.545E+03 -.334E+01 0.529E+00 -.240E+01 0.639E-03 -.294E-04 0.128E-02
0.133E+02 0.928E+01 0.548E+03 -.119E+02 -.829E+01 -.545E+03 -.334E+01 -.529E+00 -.240E+01 0.639E-03 0.294E-04 0.128E-02
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-----------------------------------------------------------------------------------------------
0.354E+02 -.166E-09 0.214E+03 -.702E-12 -.281E-12 -.236E-11 -.354E+02 0.000E+00 -.214E+03 0.264E-02 -.358E-12 0.898E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.30831 5.02247 4.33743 -1.959574 -0.464472 0.324590
22.10876 2.18800 4.33743 -1.959574 0.464472 0.324590
1.37994 1.41513 4.40273 -1.890530 0.006761 3.900326
15.18039 5.79534 4.40273 -1.890530 -0.006761 3.900326
10.71677 1.41824 8.73683 5.004773 -0.033978 -13.130717
24.51722 5.79223 8.73683 5.004773 0.033978 -13.130717
3.87072 5.04879 8.85445 -3.036895 -3.615116 -6.203774
17.67117 2.16168 8.85445 -3.036895 3.615116 -6.203774
2.11668 2.49251 5.18370 -0.175604 -0.229434 -0.788462
15.91713 4.71796 5.18370 -0.175604 0.229434 -0.788462
7.86672 4.98150 5.76821 0.215724 0.026332 -0.874898
21.66717 2.22897 5.76821 0.215724 -0.026332 -0.874898
9.73770 5.33943 4.23668 0.599867 0.321717 -0.280360
23.53815 1.87104 4.23668 0.599867 -0.321717 -0.280360
8.04101 3.68047 3.68112 0.425688 0.325545 -0.040782
21.84146 3.53000 3.68112 0.425688 -0.325545 -0.040782
26.10411 6.97176 3.19119 -1.301083 2.045427 4.396207
12.30366 0.23871 3.19119 -1.301083 -2.045427 4.396207
1.00002 3.38631 7.52581 0.405875 0.724561 0.426810
14.80047 3.82416 7.52581 0.405875 -0.724561 0.426810
26.92835 4.19231 3.46162 0.339268 -0.086509 5.730752
13.12790 3.01816 3.46162 0.339268 0.086509 5.730752
10.31976 2.18531 2.89574 -2.130930 2.004878 5.004919
24.12021 5.02516 2.89574 -2.130930 -2.004878 5.004919
4.76790 2.85564 5.74833 0.530866 1.066608 -0.314263
18.56835 4.35483 5.74833 0.530866 -1.066608 -0.314263
4.86436 3.55791 2.94437 -1.605623 3.624601 4.215469
18.66481 3.65256 2.94437 -1.605623 -3.624601 4.215469
2.68878 4.98713 4.05248 -1.839392 -0.149670 1.068633
16.48923 2.22334 4.05248 -1.839392 0.149670 1.068633
4.60480 6.06844 9.44188 2.367189 3.353452 2.333702
18.40525 1.14203 9.44188 2.367189 -3.353452 2.333702
7.48401 6.09631 3.60612 -0.193712 -0.446779 -0.017532
21.28446 1.11416 3.60612 -0.193712 0.446779 -0.017532
10.03443 2.47903 7.87928 -0.026786 -0.411740 0.700512
23.83488 4.73144 7.87928 -0.026786 0.411740 0.700512
1.75580 1.37506 3.04027 0.953049 -0.119689 -2.834514
15.55625 5.83541 3.04027 0.953049 0.119689 -2.834514
10.40801 1.37559 10.01210 -2.721877 -0.334667 10.139062
24.20846 5.83488 10.01210 -2.721877 0.334667 10.139062
4.27663 4.97605 7.25727 -0.293096 0.106115 2.016879
18.07708 2.23442 7.25727 -0.293096 -0.106115 2.016879
27.46156 1.73967 4.56157 1.091511 -0.206169 -0.687587
13.66111 5.47080 4.56157 1.091511 0.206169 -0.687587
12.30982 1.74133 8.51034 -1.523472 -0.259222 0.863690
26.11027 5.46914 8.51034 -1.523472 0.259222 0.863690
2.38228 5.33614 8.83234 0.551969 0.110196 0.335299
16.18273 1.87433 8.83234 0.551969 -0.110196 0.335299
1.59112 0.08105 5.11329 0.120424 0.550136 -0.824308
15.39157 7.12942 5.11329 0.120424 -0.550136 -0.824308
10.56563 0.08962 7.94744 -0.060708 1.005984 0.804048
24.36608 7.12085 7.94744 -0.060708 -1.005984 0.804048
4.08574 3.69017 9.38598 -0.120810 -0.376481 0.684477
17.88619 3.52030 9.38598 -0.120810 0.376481 0.684477
11.14550 3.39136 5.53675 -0.871310 -0.001376 1.214997
24.94595 3.81911 5.53675 -0.871310 0.001376 1.214997
1.82257 0.58217 7.80347 0.199165 -0.726331 1.032978
15.62302 6.62830 7.80347 0.199165 0.726331 1.032978
10.32025 0.57969 5.26138 -0.224503 -0.687499 0.828468
24.12070 6.63078 5.26138 -0.224503 0.687499 0.828468
12.83032 4.18967 9.61965 0.077270 -0.083616 -4.825412
26.63077 3.02080 9.61965 0.077270 0.083616 -4.825412
26.94786 5.80904 5.83701 -0.208778 -0.338085 1.110719
13.14741 1.40143 5.83701 -0.208778 0.338085 1.110719
12.80992 5.80588 7.22852 -0.728530 0.611367 0.502388
26.61037 1.40459 7.22852 -0.728530 -0.611367 0.502388
1.82295 2.18669 10.18878 2.196301 1.899057 -4.462219
15.62340 5.02378 10.18878 2.196301 -1.899057 -4.462219
4.82585 6.50078 2.93753 0.507518 -6.536853 3.002893
18.62630 0.70969 2.93753 0.507518 6.536853 3.002893
7.26787 6.52157 10.09304 0.341005 -4.594662 -3.980859
21.06832 0.68890 10.09304 0.341005 4.594662 -3.980859
7.36282 2.85538 7.28577 0.125957 -0.415309 0.030107
21.16327 4.35509 7.28577 0.125957 0.415309 0.030107
7.38124 7.18585 7.29494 0.013557 -0.121968 1.563675
21.18169 0.02462 7.29494 0.013557 0.121968 1.563675
4.74940 7.18604 5.74115 -0.041925 0.176490 3.616535
18.54985 0.02443 5.74115 -0.041925 -0.176490 3.616535
7.25237 3.55430 10.09555 0.725117 2.687444 -2.471626
21.05282 3.65617 10.09555 0.725117 -2.687444 -2.471626
5.18629 1.38260 8.38220 -0.846878 -0.429126 0.663933
18.98674 5.82787 8.38220 -0.846878 0.429126 0.663933
6.93735 1.38053 4.67903 0.271683 0.002689 -0.685940
20.73780 5.82994 4.67903 0.271683 -0.002689 -0.685940
9.46003 4.98542 8.98074 -0.265244 -0.048851 0.060182
23.26048 2.22505 8.98074 -0.265244 0.048851 0.060182
13.64314 6.97198 9.89379 1.062592 1.769124 -3.605778
27.44359 0.23849 9.89379 1.062592 -1.769124 -3.605778
26.52578 6.78929 2.41640 2.201702 -0.749362 -3.716775
12.72533 0.42118 2.41640 2.201702 0.749362 -3.716775
1.43918 3.16093 6.67780 0.018382 -0.029004 0.046614
15.23963 4.04954 6.67780 0.018382 0.029004 0.046614
26.61105 0.54747 3.66291 -0.636791 -0.949033 -0.537126
12.81060 6.66300 3.66291 -0.636791 0.949033 -0.537126
1.51749 4.14959 7.95619 -0.276920 -0.481768 -0.211981
15.31794 3.06088 7.95619 -0.276920 0.481768 -0.211981
27.09862 3.29528 3.98981 -0.210306 1.076634 -0.769648
13.29817 3.91519 3.98981 -0.210306 -1.076634 -0.769648
26.94541 3.98425 2.59416 -0.053663 -1.352780 -4.949532
13.14496 3.22622 2.59416 -0.053663 1.352780 -4.949532
9.48855 2.81633 3.09366 1.395789 -1.071251 -0.257978
23.28900 4.39414 3.09366 1.395789 1.071251 -0.257978
24.21022 5.13436 2.01019 0.313666 0.545234 -4.604254
10.40977 2.07611 2.01019 0.313666 -0.545234 -4.604254
26.73408 1.53783 6.27372 0.074368 0.086456 -0.300662
12.93363 5.67264 6.27372 0.074368 -0.086456 -0.300662
3.86354 2.50848 5.62339 -0.574904 -0.324351 0.040081
17.66399 4.70199 5.62339 -0.574904 0.324351 0.040081
4.62440 3.68010 6.38394 0.007133 -0.065044 -0.053030
18.42485 3.53037 6.38394 0.007133 0.065044 -0.053030
5.12212 2.80539 2.53554 1.698656 -4.167431 -2.244523
18.92257 4.40508 2.53554 1.698656 4.167431 -2.244523
4.94102 3.33287 4.03132 -0.259631 0.408915 -1.412590
18.74147 3.87760 4.03132 -0.259631 -0.408915 -1.412590
2.26902 4.14419 4.49351 0.687922 0.744683 -0.554514
16.06947 3.06628 4.49351 0.687922 -0.744683 -0.554514
7.43717 2.18715 4.35414 -0.123651 -0.340388 0.248818
21.23762 5.02332 4.35414 -0.123651 0.340388 0.248818
10.69398 3.15524 6.43978 0.696912 0.129821 -0.990663
24.49443 4.05523 6.43978 0.696912 -0.129821 -0.990663
10.62789 4.14250 5.14661 0.142689 -0.112617 0.031082
24.42834 3.06797 5.14661 0.142689 0.112617 0.031082
2.01246 6.90826 8.27787 -0.093116 0.590407 -0.357552
15.81291 0.30221 8.27787 -0.093116 -0.590407 -0.357552
10.13018 6.91507 4.82253 0.045469 0.302734 0.099941
23.93063 0.29540 4.82253 0.045469 -0.302734 0.099941
12.63749 3.29952 9.10849 0.120772 0.667859 0.536225
26.43794 3.91095 9.10849 0.120772 -0.667859 0.536225
1.85756 0.38263 6.85419 0.020005 -0.074062 -0.447898
15.65801 6.82784 6.85419 0.020005 0.074062 -0.447898
10.28274 0.38185 6.26396 0.121531 0.326865 -0.642280
24.08319 6.82862 6.26396 0.121531 -0.326865 -0.642280
12.78713 3.98701 10.49732 -0.254755 -1.009147 4.178712
26.58758 3.22346 10.49732 -0.254755 1.009147 4.178712
0.11501 6.39906 5.72368 0.123914 0.198870 -0.031793
13.91546 0.81141 5.72368 0.123914 -0.198870 -0.031793
12.01092 6.40305 7.37956 0.518328 -0.381125 0.063704
25.81137 0.80742 7.37956 0.518328 0.381125 0.063704
2.65208 2.81396 10.00249 -1.459755 -1.077854 0.271263
16.45253 4.39651 10.00249 -1.459755 1.077854 0.271263
12.99732 1.54014 6.84067 -0.159097 -0.088104 -0.849338
26.79777 5.67033 6.84067 -0.159097 0.088104 -0.849338
5.83036 6.10493 3.20616 -0.831565 0.761784 -0.137109
19.63081 1.10554 3.20616 -0.831565 -0.761784 -0.137109
6.37606 6.11559 9.91410 0.658913 0.243766 0.398317
20.17651 1.09488 9.91410 0.658913 -0.243766 0.398317
8.27960 2.51123 7.48326 -0.095065 0.112869 0.037535
22.08005 4.69924 7.48326 -0.095065 -0.112869 0.037535
4.99914 0.02045 2.47721 1.244221 5.417397 -3.190601
18.79959 7.19002 2.47721 1.244221 -5.417397 -3.190601
7.14294 0.01390 10.61784 -0.907067 4.636446 3.368543
20.94339 7.19657 10.61784 -0.907067 -4.636446 3.368543
7.51727 3.66159 6.73549 0.053355 0.265770 -0.098220
21.31772 3.54888 6.73549 0.053355 -0.265770 -0.098220
7.62961 6.38016 6.79882 0.093018 -0.296973 -0.186906
21.43006 0.83031 6.79882 0.093018 0.296973 -0.186906
4.51084 6.36451 6.31822 0.190709 0.346729 -0.198104
18.31129 0.84596 6.31822 0.190709 -0.346729 -0.198104
7.02601 2.79771 10.55552 -0.961126 -2.977178 1.564193
20.82646 4.41276 10.55552 -0.961126 2.977178 1.564193
7.45014 6.94307 8.29398 -0.067337 0.336155 -1.032084
21.25059 0.26740 8.29398 -0.067337 -0.336155 -1.032084
4.69324 6.95450 4.85204 -0.181966 -0.746297 -2.743284
18.49369 0.25597 4.85204 -0.181966 0.746297 -2.743284
7.19969 3.33374 9.11647 0.067321 0.152048 0.999534
21.00014 3.87673 9.11647 0.067321 -0.152048 0.999534
4.78312 0.54950 8.78024 0.410971 0.813900 -0.368595
18.58357 6.66097 8.78024 0.410971 -0.813900 -0.368595
7.36582 0.55058 4.32043 -0.118041 0.354106 0.223850
21.16627 6.65989 4.32043 -0.118041 -0.354106 0.223850
9.86915 4.17481 8.61400 0.111504 -0.002035 -0.034707
23.66960 3.03566 8.61400 0.111504 0.002035 -0.034707
2.19467 5.80525 4.46332 0.625978 -0.523860 -0.435331
15.99512 1.40522 4.46332 0.625978 0.523860 -0.435331
9.93664 5.77322 8.64456 0.196973 0.109217 -0.092672
23.73709 1.43725 8.64456 0.196973 -0.109217 -0.092672
4.71224 2.18502 8.74561 0.276611 -0.302734 -0.161064
18.51269 5.02545 8.74561 0.276611 0.302734 -0.161064
13.21166 6.78785 10.67457 -1.894808 -0.662624 3.046595
27.01211 0.42262 10.67457 -1.894808 0.662624 3.046595
13.12699 0.54756 9.43244 0.488973 -0.645567 0.303484
26.92744 6.66291 9.43244 0.488973 0.645567 0.303484
15.53068 5.13466 11.08100 -0.307829 0.492557 4.036685
1.73023 2.07581 11.08100 -0.307829 -0.492557 4.036685
11.69499 1.80283 4.45393 0.035315 -0.110028 0.115479
25.49544 5.40764 4.45393 0.035315 0.110028 0.115479
3.58169 4.96541 2.35350 0.785477 0.143148 1.504246
17.38214 2.24506 2.35350 0.785477 -0.143148 1.504246
6.08903 1.35867 6.58207 0.150621 -0.060336 -0.047975
19.88948 5.85180 6.58207 0.150621 0.060336 -0.047975
14.22828 5.40619 8.67168 -0.168913 -0.000860 0.000669
0.42783 1.80428 8.67168 -0.168913 0.000860 0.000669
-----------------------------------------------------------------------------------
total drift: -0.002782 -0.000000 -0.002354
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -995.9309383266 eV
energy without entropy= -995.8838522862 energy(sigma->0) = -995.90739531
d Force =-0.6389089E+01[-0.192E+02, 0.639E+01] d Energy =-0.5786573E+01-0.603E+00
d Force = 0.7846328E+03[ 0.745E+03, 0.824E+03] d Ewald = 0.7852880E+03-0.655E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 5.786573 1 .order 6.389089 -6.387610 19.165789
(g-gl).g = 0.639E+01 g.g = 0.639E+01 gl.gl = 0.000E+00
g(Force) = 0.639E+01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.27839 (harmonic = 0.24997) maximal distance =0.02961004
next E = -1002.619639 (d E = -0.90213)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.6557174E+01 (-0.5038225E+02)
number of electron 639.9999983 magnetization
augmentation part 48.1493517 magnetization
free energy = -0.993351018308E+03 energy without entropy= -0.993336007009E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2592
total energy-change (2. order) :-0.1023838E+02 (-0.4751267E+01)
number of electron 639.9999983 magnetization
augmentation part 49.2473054 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6333
0.6333
free energy = -0.100358939723E+04 energy without entropy= -0.100358939723E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.6603900E+01 (-0.1476758E+01)
number of electron 639.9999982 magnetization
augmentation part 48.9304057 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9353
0.9353 0.9353
free energy = -0.996985497462E+03 energy without entropy= -0.996985497462E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.2419582E+01 (-0.5784019E+00)
number of electron 639.9999980 magnetization
augmentation part 48.2684608 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6454
0.9306 0.9306 0.0751
free energy = -0.994565915267E+03 energy without entropy= -0.994487526395E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1303642E+00 (-0.6589134E-01)
number of electron 639.9999981 magnetization
augmentation part 48.8201151 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9034
1.3243 1.3243 0.8989 0.0663
free energy = -0.994435551034E+03 energy without entropy= -0.994435550905E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.6867932E+00 (-0.4675100E-01)
number of electron 639.9999982 magnetization
augmentation part 48.7838956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0611
2.3108 0.9926 0.9926 0.9433 0.0664
free energy = -0.993748757797E+03 energy without entropy= -0.993733719980E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.1971395E+01 (-0.1352248E+00)
number of electron 639.9999984 magnetization
augmentation part 48.0891695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8885
2.3159 1.0170 1.0170 0.9003 0.0664 0.0143
free energy = -0.995720152976E+03 energy without entropy= -0.995720152975E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.6952352E+00 (-0.2221547E-01)
number of electron 639.9999984 magnetization
augmentation part 48.1052923 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7767
2.3116 1.0129 1.0129 0.9169 0.0664 0.0580 0.0580
free energy = -0.995024917747E+03 energy without entropy= -0.995024905391E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.5878534E-01 (-0.6115662E-03)
number of electron 639.9999984 magnetization
augmentation part 48.1087184 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7364
2.2983 0.9995 0.9995 0.9377 0.2178 0.2178 0.0664 0.1545
free energy = -0.994966132410E+03 energy without entropy= -0.994966119047E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) : 0.2247596E+00 (-0.3570523E-03)
number of electron 639.9999983 magnetization
augmentation part 48.1102270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8063
2.2874 0.9934 0.9934 0.9433 0.6928 0.6928 0.0664 0.2934 0.2934
free energy = -0.994741372828E+03 energy without entropy= -0.994741344520E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) : 0.1242828E+01 (-0.8983835E-02)
number of electron 639.9999982 magnetization
augmentation part 48.7075500 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8154
2.2981 0.6739 0.6739 1.1128 0.9833 0.9833 0.7867 0.0664 0.2877 0.2877
free energy = -0.993498544725E+03 energy without entropy= -0.993440453471E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.2146503E+00 (-0.8173862E-01)
number of electron 639.9999982 magnetization
augmentation part 48.8285892 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8413
2.4873 0.6600 0.6600 1.0900 1.0900 1.0768 0.7749 0.7749 0.0664 0.2868
0.2868
free energy = -0.993713195057E+03 energy without entropy= -0.993713191974E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.1274242E-01 (-0.5596098E-02)
number of electron 639.9999982 magnetization
augmentation part 48.8197405 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8688
2.5058 1.3242 1.3242 0.6721 0.6721 0.8561 0.8561 0.7871 0.7871 0.0664
0.2873 0.2873
free energy = -0.993700452639E+03 energy without entropy= -0.993700370952E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) :-0.3860554E-02 (-0.2689934E-02)
number of electron 639.9999982 magnetization
augmentation part 48.8210073 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9000
2.4515 1.4382 1.4382 0.6829 0.6829 0.9039 0.9039 0.9993 0.7791 0.7791
0.0664 0.2871 0.2871
free energy = -0.993704313193E+03 energy without entropy= -0.993703434829E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.5036458E-03 (-0.1390910E-02)
number of electron 639.9999982 magnetization
augmentation part 48.8171510 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9089
2.4846 1.5680 1.5680 0.6844 0.6844 1.0616 0.9423 0.9423 0.7601 0.7601
0.6285 0.0664 0.2872 0.2872
free energy = -0.993703809547E+03 energy without entropy= -0.993698865770E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.2142516E-01 (-0.4220238E-03)
number of electron 639.9999981 magnetization
augmentation part 48.7950964 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9547
2.4488 1.7829 1.7829 0.6827 0.6827 1.0976 1.0976 0.9899 0.7802 0.7802
0.7772 0.7772 0.0664 0.2872 0.2872
free energy = -0.993682384389E+03 energy without entropy= -0.993663312681E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.6480956E-02 (-0.3709721E-03)
number of electron 639.9999981 magnetization
augmentation part 48.7583053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0131
2.5081 2.1124 2.1124 1.2588 1.2588 0.6818 0.6818 1.0809 0.8316 0.8316
0.7466 0.7466 0.7170 0.0664 0.2872 0.2872
free energy = -0.993675903433E+03 energy without entropy= -0.993637253150E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) : 0.5172270E-03 (-0.4036061E-03)
number of electron 639.9999981 magnetization
augmentation part 48.7459453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0680
2.4177 2.4177 2.5611 1.4521 1.4521 0.6817 0.6817 0.8784 0.8784 0.9025
0.8449 0.8449 0.7513 0.7513 0.0664 0.2872 0.2872
free energy = -0.993675386206E+03 energy without entropy= -0.993632155779E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1143851E-02 (-0.4556118E-03)
number of electron 639.9999981 magnetization
augmentation part 48.7649815 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0527
2.4895 2.4895 2.4655 1.4837 1.4837 0.6818 0.6818 0.8915 0.8915 0.9417
0.7738 0.7738 0.7769 0.7769 0.7066 0.0664 0.2872 0.2872
free energy = -0.993674242355E+03 energy without entropy= -0.993638855181E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.1853791E-02 (-0.8237626E-04)
number of electron 639.9999981 magnetization
augmentation part 48.7547589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0047
2.5060 2.5060 2.4658 1.4815 1.4815 0.6818 0.6818 0.8908 0.8908 0.9558
0.7671 0.7671 0.7445 0.7445 0.7332 0.0664 0.2872 0.2872 0.1510
free energy = -0.993672388564E+03 energy without entropy= -0.993632682804E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.3361705E-02 (-0.1792468E-04)
number of electron 639.9999981 magnetization
augmentation part 48.7564583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9922
2.5438 2.5438 2.4719 1.4736 1.4736 0.6818 0.6818 0.8891 0.8891 0.9619
0.7670 0.7670 0.7452 0.7452 0.7419 0.0664 0.2872 0.2872 0.4132 0.4132
free energy = -0.993669026860E+03 energy without entropy= -0.993629989107E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.7471096E-02 (-0.2396619E-04)
number of electron 639.9999981 magnetization
augmentation part 48.7540478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0846
2.8929 2.8929 2.3815 1.4730 1.4730 1.1289 1.1289 0.6819 0.6819 0.9591
0.9591 0.9407 0.9407 0.7706 0.7706 0.0664 0.2872 0.2872 0.6853 0.6853
0.6888
free energy = -0.993661555764E+03 energy without entropy= -0.993621875277E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) : 0.1998647E-01 (-0.1977383E-03)
number of electron 639.9999981 magnetization
augmentation part 48.7480329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0565
2.9521 2.9521 2.3531 1.4918 1.4918 1.1776 1.1776 0.6819 0.6819 0.9743
0.9743 0.9300 0.9300 0.7702 0.7702 0.6955 0.6698 0.6698 0.0664 0.2872
0.2872 0.2578
free energy = -0.993641569298E+03 energy without entropy= -0.993600039318E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.5438235E-02 (-0.1163801E-03)
number of electron 639.9999981 magnetization
augmentation part 48.7464947 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0111
2.9558 2.9558 2.3532 1.4917 1.4917 1.1778 1.1778 0.6819 0.6819 0.9742
0.9742 0.9299 0.9299 0.7699 0.7699 0.6951 0.6706 0.6706 0.0664 0.2872
0.2872 0.2378 0.0238
free energy = -0.993636131063E+03 energy without entropy= -0.993593920728E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.9963395E-03 (-0.6599070E-05)
number of electron 639.9999981 magnetization
augmentation part 48.7460055 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0217
2.7723 2.7723 2.3455 0.9157 0.9157 1.4865 1.4865 0.6819 0.6819 0.9817
0.9817 1.0128 1.0128 0.8813 0.8813 0.7752 0.7752 0.7173 0.7173 0.7033
0.0664 0.2872 0.2872 0.3812
free energy = -0.993637127403E+03 energy without entropy= -0.993594632354E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.1636625E-01 (-0.5159947E-04)
number of electron 639.9999981 magnetization
augmentation part 48.7473874 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0219
2.7672 2.7672 2.3233 1.2088 1.2088 1.4962 1.4962 0.6819 0.6819 1.0900
1.0900 0.8659 0.8659 0.9915 0.9915 0.7567 0.7567 0.7034 0.7034 0.6901
0.0664 0.2872 0.2872 0.4386 0.3308
free energy = -0.993653493656E+03 energy without entropy= -0.993611439208E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.2250522E-01 (-0.1714753E-03)
number of electron 639.9999981 magnetization
augmentation part 48.7447869 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9858
2.7551 2.7551 2.3273 1.1415 1.1415 1.4974 1.4974 0.6819 0.6819 1.0835
1.0835 0.8642 0.8642 0.9931 0.9931 0.7568 0.7568 0.7037 0.7037 0.6901
0.0664 0.2872 0.2872 0.4743 0.3548 0.1904
free energy = -0.993675998879E+03 energy without entropy= -0.993632602094E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2398445E-02 (-0.4555794E-04)
number of electron 639.9999981 magnetization
augmentation part 48.7442679 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9728
2.7557 2.7557 2.3205 1.0152 1.0152 1.5053 1.5053 0.7392 0.6819 0.6819
1.0879 1.0879 0.8726 0.8726 0.9866 0.9866 0.7546 0.7546 0.7057 0.7057
0.6998 0.0664 0.2872 0.2872 0.4164 0.3597 0.3597
free energy = -0.993678397324E+03 energy without entropy= -0.993634895072E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.4416273E-03 (-0.6321668E-06)
number of electron 639.9999981 magnetization
augmentation part 48.7440132 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9805
2.7713 2.7713 2.3106 1.2857 1.2857 1.4966 1.4966 0.6819 0.6819 1.0933
1.0933 0.6313 0.6313 0.8471 0.8471 0.9771 0.9771 0.7573 0.7573 0.0664
0.7041 0.7041 0.7220 0.2872 0.2872 0.4185 0.4352 0.4352
free energy = -0.993677955697E+03 energy without entropy= -0.993634371602E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.3094292E-03 (-0.5955142E-07)
number of electron 639.9999981 magnetization
augmentation part 48.7424965 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0313
2.7432 2.7432 1.8676 2.3018 1.4578 1.4578 1.4883 1.4883 1.1865 1.1865
0.6819 0.6819 0.9700 0.9700 0.8715 0.8715 0.7723 0.7723 0.7404 0.7059
0.7059 0.0664 0.6092 0.6092 0.2872 0.2872 0.4908 0.4908 0.4013
free energy = -0.993678265126E+03 energy without entropy= -0.993634095522E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1492887E-03 (-0.9038371E-06)
number of electron 639.9999981 magnetization
augmentation part 48.7438048 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0330
2.7364 2.7364 2.2266 2.2973 1.5770 1.5770 1.4827 1.4827 1.2088 1.2088
0.6819 0.6819 0.9740 0.9740 0.8608 0.8608 0.6910 0.6910 0.7653 0.7653
0.7304 0.7055 0.7055 0.0664 0.2872 0.2872 0.4737 0.4737 0.4118 0.3698
free energy = -0.993678414415E+03 energy without entropy= -0.993634734505E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.1811962E-03 (-0.8970610E-07)
number of electron 639.9999981 magnetization
augmentation part 48.7423061 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0926
3.4481 2.7981 2.7981 2.3194 1.6155 1.6155 1.3369 1.3369 1.4453 1.4453
0.6819 0.6819 0.9810 0.9810 0.8537 0.8537 0.9479 0.9479 0.0664 0.7118
0.7118 0.7383 0.7054 0.7054 0.2872 0.2872 0.5843 0.5843 0.5019 0.5019
0.3967
free energy = -0.993678233219E+03 energy without entropy= -0.993633992826E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1667644E-02 (-0.4000606E-06)
number of electron 639.9999981 magnetization
augmentation part 48.7427769 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0882
2.4486 2.4486 2.6199 2.6199 2.3251 1.5082 1.5082 1.5017 1.5017 1.3499
1.3499 0.6819 0.6819 0.9539 0.9539 0.0664 0.8539 0.8539 0.9194 0.9194
0.2872 0.2872 0.7376 0.6879 0.6879 0.6765 0.6765 0.6337 0.6337 0.5254
0.5254 0.3967
free energy = -0.993679900863E+03 energy without entropy= -0.993635824286E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2560
total energy-change (2. order) : 0.3194780E-01 (-0.2246459E-03)
number of electron 639.9999981 magnetization
augmentation part 48.7438673 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1765
4.2115 4.2115 2.2591 2.2591 2.3911 1.5039 1.5039 1.7588 1.3860 1.3860
1.4721 0.6819 0.6819 1.0264 1.0264 0.9145 0.9145 0.0664 0.8580 0.8580
0.2872 0.2872 0.7589 0.7589 0.7109 0.7109 0.6291 0.6291 0.6336 0.6336
0.5094 0.5094 0.3970
free energy = -0.993647953064E+03 energy without entropy= -0.993604995794E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) : 0.6458237E-01 (-0.1265028E-02)
number of electron 639.9999981 magnetization
augmentation part 48.7216301 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1471
4.2886 4.2886 2.4034 2.2482 2.2482 1.5031 1.5031 1.6038 1.6038 1.3792
1.3792 0.6819 0.6819 1.0297 1.0297 0.9133 0.9133 0.0664 0.8658 0.8658
0.2872 0.2872 0.7484 0.7484 0.7090 0.7090 0.6278 0.6278 0.6322 0.6322
0.5092 0.5092 0.3970 0.0811
free energy = -0.993583370690E+03 energy without entropy= -0.993533779255E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.6817471E-02 (-0.3435252E-03)
number of electron 639.9999981 magnetization
augmentation part 48.7201082 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1251
4.2595 4.2595 2.4086 2.2551 2.2551 1.5038 1.5038 1.5967 1.5967 1.4030
1.4030 0.6819 0.6819 1.0303 1.0303 0.9134 0.9134 0.8730 0.8730 0.0664
0.6280 0.6280 0.7361 0.7361 0.7002 0.7002 0.6327 0.6327 0.2872 0.2872
0.2266 0.5134 0.5134 0.3972 0.2505
free energy = -0.993576553219E+03 energy without entropy= -0.993526288523E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.9453015E-03 (-0.8413931E-05)
number of electron 639.9999981 magnetization
augmentation part 48.7211017 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0951
4.2581 4.2581 2.4102 2.2550 2.2550 1.5039 1.5039 1.5965 1.5965 1.4023
1.4023 0.6819 0.6819 1.0305 1.0305 0.9136 0.9136 0.8730 0.8730 0.7358
0.7358 0.7001 0.7001 0.6278 0.6278 0.6335 0.6335 0.0664 0.2872 0.2872
0.5130 0.5130 0.2506 0.3972 0.0299 0.2448
free energy = -0.993577498521E+03 energy without entropy= -0.993527555642E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.2048237E-04 (-0.9125228E-07)
number of electron 639.9999981 magnetization
augmentation part 48.7210262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0921
4.2375 4.2375 2.4631 2.2639 2.2639 1.5031 1.5031 1.5673 1.5673 1.3950
1.3950 0.6819 0.6819 1.0131 1.0131 0.9116 0.9116 0.4674 0.4674 0.8761
0.8761 0.0664 0.7499 0.7499 0.7119 0.7119 0.6268 0.6268 0.6213 0.6213
0.2872 0.2872 0.4978 0.4978 0.3965 0.3298 0.3298
free energy = -0.993577478039E+03 energy without entropy= -0.993527514984E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.5468098E-03 (-0.4905934E-06)
number of electron 639.9999981 magnetization
augmentation part 48.7185865 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1447
4.4293 4.4293 2.4185 2.0923 2.0923 2.1464 1.7498 1.5259 1.5259 1.3794
1.3794 1.3609 1.1081 1.1081 0.6819 0.6819 0.9112 0.9112 0.8877 0.8877
0.0664 0.7465 0.7465 0.7495 0.7495 0.6995 0.6995 0.6296 0.6296 0.5972
0.5972 0.2872 0.2872 0.5181 0.5181 0.5164 0.3997 0.3530
free energy = -0.993576931229E+03 energy without entropy= -0.993526131161E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) : 0.4109021E-02 (-0.2426599E-03)
number of electron 639.9999981 magnetization
augmentation part 48.6890941 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1153
4.6418 4.6418 2.4062 2.4062 2.0818 2.0818 1.5053 1.5053 1.3480 1.3480
1.1696 1.1696 0.6486 0.6486 0.6819 0.6819 1.2224 0.9292 0.9292 0.0664
0.8890 0.8890 0.7723 0.7723 0.7026 0.7026 0.7254 0.7254 0.6335 0.6335
0.2872 0.2872 0.5820 0.5208 0.5208 0.5069 0.5069 0.3981 0.3291
free energy = -0.993572822208E+03 energy without entropy= -0.993512522546E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) : 0.2071296E-01 (-0.2641571E-03)
number of electron 639.9999981 magnetization
augmentation part 48.6858309 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1456
5.1118 5.1118 2.5113 2.5113 2.1530 2.1530 1.4868 1.4868 1.2171 1.2171
1.3404 1.3404 1.1576 1.1576 0.6819 0.6819 1.1398 0.9370 0.9370 0.8783
0.8783 0.0664 0.7643 0.7643 0.7306 0.7306 0.6843 0.6843 0.6334 0.6334
0.2872 0.2872 0.5965 0.5236 0.5236 0.4884 0.4884 0.3979 0.1201 0.3291
free energy = -0.993552109250E+03 energy without entropy= -0.993490360974E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) : 0.1464077E-01 (-0.1899469E-03)
number of electron 639.9999981 magnetization
augmentation part 48.6769624 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1404
5.3046 5.3046 2.5291 2.5291 2.1455 2.1455 1.4876 1.4876 1.3209 1.3209
1.3749 1.3749 1.1436 1.1436 0.6819 0.6819 1.1630 0.9235 0.9235 0.8796
0.8796 0.7652 0.7652 0.7393 0.7031 0.6855 0.6855 0.6395 0.6395 0.0664
0.6005 0.2872 0.2872 0.5255 0.5255 0.5227 0.5227 0.3981 0.1609 0.1609
0.3311
free energy = -0.993537468475E+03 energy without entropy= -0.993472861502E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) : 0.1300170E-01 (-0.1607921E-03)
number of electron 639.9999981 magnetization
augmentation part 48.6711021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1149
5.2839 5.2839 2.5346 2.5346 2.1439 2.1439 1.4876 1.4876 1.3122 1.3122
1.3779 1.3779 1.1430 1.1430 1.1614 0.6819 0.6819 0.9228 0.9228 0.8786
0.8786 0.7655 0.7655 0.7405 0.6987 0.6854 0.6854 0.6403 0.6403 0.6036
0.0664 0.5261 0.5261 0.2872 0.2872 0.5246 0.5246 0.0811 0.3981 0.1780
0.1780 0.3308
free energy = -0.993524466774E+03 energy without entropy= -0.993458136155E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.3779668E-02 (-0.4112118E-04)
number of electron 639.9999981 magnetization
augmentation part 48.6701990 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1232
5.4547 5.4547 2.5743 2.5743 2.1377 2.1377 1.4896 1.4896 1.3232 1.3232
1.3654 1.3654 1.1505 1.1505 0.6819 0.6819 1.1120 0.9257 0.9257 0.8836
0.8836 0.5246 0.5246 0.7599 0.7599 0.7317 0.6851 0.6851 0.6413 0.6413
0.0664 0.6838 0.6259 0.5321 0.5321 0.2872 0.2872 0.5179 0.5179 0.3984
0.2403 0.2403 0.3306
free energy = -0.993520687106E+03 energy without entropy= -0.993454072659E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) : 0.1016906E-01 (-0.1625045E-03)
number of electron 639.9999981 magnetization
augmentation part 48.6612874 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1256
5.5964 5.5964 2.6309 2.6309 2.1131 2.1131 1.4907 1.4907 1.3496 1.3496
1.3753 1.3753 1.1647 1.1647 0.7968 0.6819 0.6819 1.0953 0.9225 0.9225
0.8868 0.8868 0.7629 0.7629 0.7508 0.7013 0.7013 0.6366 0.6366 0.0664
0.6376 0.6376 0.5479 0.5479 0.5368 0.5368 0.2872 0.2872 0.4555 0.4555
0.3988 0.2644 0.2644 0.3345
free energy = -0.993510518042E+03 energy without entropy= -0.993440838483E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.6570055E-02 (-0.1835519E-03)
number of electron 639.9999981 magnetization
augmentation part 48.6531617 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2326
7.3540 7.3540 2.4824 2.1103 2.1103 1.7494 1.7494 2.0704 1.1998 1.1998
1.1124 1.1124 1.1291 1.1291 0.7384 0.7384 1.2111 1.2111 0.7348 0.7348
0.0666 0.1033 0.1033 0.5788 0.5788 0.3571 0.3571 0.8537 0.8537 0.2254
0.6806 0.6806 0.4010 0.4010 0.7060 0.7060 0.7124 0.7124 0.4726 0.5209
free energy = -0.993503947986E+03 energy without entropy= -0.993431513025E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) : 0.1921290E-01 (-0.1115496E-02)
number of electron 639.9999981 magnetization
augmentation part 48.6581672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2249
7.6342 7.6342 2.3231 2.1743 2.1743 2.1713 1.7318 1.7318 1.1524 1.1524
1.1304 1.1304 1.1202 1.1202 1.2169 1.2169 0.7810 0.7810 0.1672 0.7279
0.7279 0.5974 0.5974 0.8525 0.8525 0.0359 0.1300 0.1300 0.3769 0.3769
0.6848 0.6848 0.2668 0.3948 0.3948 0.7409 0.7409 0.6745 0.6745 0.4769
0.5377
free energy = -0.993484735087E+03 energy without entropy= -0.993413054403E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1422306E-03 (-0.8809731E-04)
number of electron 639.9999981 magnetization
augmentation part 48.6565387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2013
7.7604 7.7604 2.3890 2.3890 2.0902 2.0902 1.6744 1.6744 1.1259 1.1259
0.9397 0.9397 1.0126 1.0126 1.0078 1.0078 1.2157 0.7158 0.7158 0.9531
0.9531 0.1778 0.1778 0.0559 0.1295 0.1295 0.6317 0.6317 0.3521 0.3521
0.7710 0.7710 0.2955 0.4419 0.4419 0.6286 0.6286 0.8245 0.5276 0.5276
0.7022 0.7022
free energy = -0.993484877318E+03 energy without entropy= -0.993412758422E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.1863745E-02 (-0.5717432E-04)
number of electron 639.9999981 magnetization
augmentation part 48.6534107 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2279
8.0177 8.0177 1.8691 1.8691 2.4082 2.4082 2.0773 2.0773 1.4804 1.4804
1.1739 1.1739 1.0303 1.0303 1.2490 0.8297 0.8297 0.7231 0.7231 0.9604
0.9604 0.2386 0.2386 0.6570 0.6570 0.0464 0.1843 0.1843 0.1248 0.3677
0.3677 0.2951 0.4874 0.4874 0.7092 0.7092 0.7074 0.7074 0.5162 0.5162
0.7849 0.7114 0.7114
free energy = -0.993483013572E+03 energy without entropy= -0.993409819760E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.2729799E-02 (-0.2549231E-03)
number of electron 639.9999981 magnetization
augmentation part 48.6556623 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2573
8.5027 8.5027 2.6942 2.0670 2.0670 2.2821 2.0879 2.0879 1.4953 1.4953
1.0980 1.0980 1.1944 1.1944 1.1177 1.1177 1.1511 0.7708 0.7708 0.3357
0.3357 0.6162 0.6162 0.8456 0.8456 0.4365 0.4365 0.6897 0.6897 0.0461
0.2521 0.2521 0.1680 0.1680 0.7620 0.7620 0.7149 0.7149 0.3426 0.4416
0.4416 0.4727 0.5708 0.5708
free energy = -0.993480283773E+03 energy without entropy= -0.993407535796E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.2170427E-02 (-0.8605811E-04)
number of electron 639.9999981 magnetization
augmentation part 48.6596589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0818
3.9573 3.9573 2.1865 2.1865 2.4539 2.3737 1.2473 1.2473 1.5885 1.5885
1.4392 1.4392 0.9361 0.9361 1.2146 1.2146 0.9631 0.9631 0.9540 0.9540
0.9781 0.6222 0.6222 0.8360 0.4854 0.4854 0.3500 0.3500 0.6654 0.6654
0.6087 0.6087 0.0632 0.1783 0.1783 0.2128 0.2128 0.3088 0.5613 0.4778
free energy = -0.993478113346E+03 energy without entropy= -0.993406432049E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2560
total energy-change (2. order) :-0.2439097E+00 (-0.9060072E-01)
number of electron 639.9999983 magnetization
augmentation part 48.2325397 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1094
5.3152 5.3152 2.4432 2.4432 1.8395 1.8395 0.8523 0.8523 1.6684 1.6684
0.9795 0.9795 1.1301 1.1301 1.2404 1.2404 1.2769 1.2769 0.7534 0.7534
0.9608 0.8375 0.8375 0.7136 0.7136 0.0172 0.4462 0.4462 0.3811 0.3811
0.7843 0.6855 0.6855 0.0698 0.1973 0.1973 0.2660 0.2660 0.5734 0.5734
0.4555
free energy = -0.993722022999E+03 energy without entropy= -0.993653350114E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2624
total energy-change (2. order) :-0.2727322E-01 (-0.2576226E-01)
number of electron 639.9999981 magnetization
augmentation part 48.7200943 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0701
4.4704 4.4704 2.1314 2.1314 2.4630 2.4630 0.9649 0.9649 1.6238 1.6238
1.0654 1.0654 1.1901 1.1901 0.3577 1.3781 1.2637 1.2637 1.1503 0.6306
0.6306 0.9821 0.8615 0.8615 0.0039 0.4134 0.4134 0.0808 0.1563 0.2381
0.2381 0.2361 0.5046 0.5046 0.5924 0.5924 0.7627 0.6818 0.6818 0.6057
0.6057 0.4359
free energy = -0.993749296224E+03 energy without entropy= -0.993697217569E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2305157E-01 (-0.6223352E-02)
number of electron 639.9999981 magnetization
augmentation part 48.7389718 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0764
3.7620 3.7620 2.1835 2.2481 2.2481 2.4902 2.4902 1.7391 1.7391 1.2638
1.2638 1.1980 1.1980 1.2192 1.2192 0.8756 0.8756 1.1745 1.1745 0.6893
0.6893 0.9814 0.8928 0.8928 0.0714 0.0732 0.0732 0.4015 0.4015 0.2537
0.2537 0.5872 0.5872 0.1744 0.2237 0.7628 0.6751 0.6751 0.5993 0.5993
0.5827 0.5827 0.4362
free energy = -0.993726244655E+03 energy without entropy= -0.993680798888E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) : 0.1217270E+00 (-0.3921229E-02)
number of electron 639.9999981 magnetization
augmentation part 48.7449304 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0634
3.6364 3.6364 2.2088 2.1854 2.1854 2.6013 2.5270 1.9178 1.1991 1.1991
1.5912 1.3276 1.3276 1.1575 1.1575 0.9566 0.9566 1.1219 1.1219 0.7176
0.7176 0.9719 0.9027 0.9027 0.0467 0.6996 0.6996 0.7586 0.4105 0.4105
0.5288 0.5288 0.6502 0.6502 0.0892 0.1518 0.1518 0.6444 0.1926 0.3007
0.3007 0.4401 0.4401 0.4685
free energy = -0.993604517693E+03 energy without entropy= -0.993562035599E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.5084255E-01 (-0.1840727E-02)
number of electron 639.9999981 magnetization
augmentation part 48.7271216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1101
4.3323 4.3323 3.4909 2.7430 2.3116 2.0817 1.5675 1.5675 1.8071 1.8071
1.1750 1.1750 1.2827 1.2827 0.8653 0.8653 1.0294 0.2541 0.2541 0.0341
0.7503 0.7503 0.6424 0.6424 0.4753 0.4753 0.0612 0.3430 0.3430 0.1217
0.2497 0.3662 0.3662 0.7584 0.7584 0.6828 0.6828 0.5445 0.5667 0.5667
free energy = -0.993553675138E+03 energy without entropy= -0.993505569080E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.6456007E-02 (-0.2648781E-03)
number of electron 639.9999981 magnetization
augmentation part 48.7237456 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0763
4.4081 4.4081 1.6699 2.7683 1.0691 2.1963 1.9844 1.9844 2.0271 1.4772
1.4772 1.2278 1.2278 1.0208 1.0208 1.2603 1.2603 0.1315 0.1315 0.0472
0.0472 0.2919 0.2919 0.9749 0.5082 0.5082 0.7497 0.7497 0.6342 0.6342
0.1695 0.3987 0.3987 0.7432 0.7432 0.6939 0.6939 0.5034 0.5034 0.5583
0.5343
free energy = -0.993547219131E+03 energy without entropy= -0.993497744851E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2528
total energy-change (2. order) : 0.9400677E-02 (-0.7544200E-04)
number of electron 639.9999981 magnetization
augmentation part 48.7201461 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0848
4.3017 4.3017 2.9335 2.8425 2.2086 2.0485 1.9697 1.9697 1.4364 1.4364
1.1352 1.1352 1.1841 1.1841 0.6103 0.6103 1.2334 1.2334 0.9497 0.7529
0.7529 0.6605 0.6605 0.4255 0.4255 0.0241 0.1487 0.1487 0.0859 0.1877
0.2947 0.2947 0.4476 0.4476 0.7739 0.7739 0.6866 0.6866 0.5571 0.5571
0.5637 0.4812
free energy = -0.993537818455E+03 energy without entropy= -0.993487074000E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2592
total energy-change (2. order) : 0.1726040E-01 (-0.2238888E-03)
number of electron 639.9999981 magnetization
augmentation part 48.7140125 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1494
5.0411 5.0411 2.9608 2.3027 2.3027 2.2156 1.9967 1.8923 1.8923 1.4515
1.4515 1.5460 1.5460 1.1831 1.1831 1.2337 1.2337 0.6435 0.6435 0.7562
0.7562 0.6720 0.6720 0.0366 0.0366 0.0895 0.3858 0.3858 0.1787 0.2472
0.2472 0.3524 0.3524 0.4691 0.4691 0.7937 0.7937 0.7808 0.7135 0.7135
0.5985 0.5985 0.5643
free energy = -0.993520558053E+03 energy without entropy= -0.993467359529E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2592
total energy-change (2. order) : 0.2916357E-01 (-0.1145495E-02)
number of electron 639.9999981 magnetization
augmentation part 48.7140125 magnetization
free energy = -0.993491394484E+03 energy without entropy= -0.993432876135E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -98.0772 2 -98.0772 3 -98.7956 4 -98.7956 5 -97.2525
6 -97.2525 7 -97.3219 8 -97.3219 9 -78.5584 10 -78.5584
11 -77.5729 12 -77.5729 13 -77.6400 14 -77.6400 15 -77.7582
16 -77.7582 17 -79.5459 18 -79.5459 19 -77.8112 20 -77.8112
21 -79.5310 22 -79.5310 23 -79.4045 24 -79.4045 25 -78.8114
26 -78.8114 27 -80.8824 28 -80.8824 29 -80.0719 30 -80.0719
31 -76.9148 32 -76.9148 33 -77.8522 34 -77.8522 35 -77.1068
36 -77.1068 37 -78.2204 38 -78.2204 39 -76.5808 40 -76.5808
41 -77.0520 42 -77.0520 43 -78.5187 44 -78.5187 45 -77.1466
46 -77.1466 47 -76.9154 48 -76.9154 49 -78.5130 50 -78.5130
51 -77.0630 52 -77.0630 53 -76.9813 54 -76.9813 55 -77.9158
56 -77.9158 57 -77.6764 58 -77.6764 59 -77.7878 60 -77.7878
61 -78.1484 62 -78.1484 63 -78.2163 64 -78.2163 65 -77.8666
66 -77.8666 67 -78.4969 68 -78.4969 69 -81.2299 70 -81.2299
71 -76.6497 72 -76.6497 73 -77.7849 74 -77.7849 75 -77.3034
76 -77.3034 77 -78.3560 78 -78.3560 79 -76.8615 80 -76.8615
81 -77.5713 82 -77.5713 83 -78.4742 84 -78.4742 85 -76.4243
86 -76.4243 87 -78.3878 88 -78.3878 89 -43.9750 90 -43.9750
91 -41.5907 92 -41.5907 93 -42.4703 94 -42.4703 95 -40.9941
96 -40.9941 97 -42.3656 98 -42.3656 99 -43.9710 100 -43.9710
101 -42.3199 102 -42.3199 103 -43.8516 104 -43.8516 105 -41.6370
106 -41.6370 107 -42.2533 108 -42.2533 109 -41.4795 110 -41.4795
111 -45.0076 112 -45.0076 113 -43.2824 114 -43.2824 115 -43.0867
116 -43.0867 117 -41.8226 118 -41.8226 119 -41.1446 120 -41.1446
121 -41.3631 122 -41.3631 123 -40.8356 124 -40.8356 125 -41.2106
126 -41.2106 127 -41.0507 128 -41.0507 129 -41.4889 130 -41.4889
131 -41.0629 132 -41.0629 133 -42.4799 134 -42.4799 135 -41.9687
136 -41.9687 137 -41.2615 138 -41.2615 139 -41.4589 140 -41.4589
141 -41.4375 142 -41.4375 143 -43.3979 144 -43.3979 145 -40.0657
146 -40.0657 147 -41.0588 148 -41.0588 149 -45.2611 150 -45.2611
151 -40.9753 152 -40.9753 153 -41.0708 154 -41.0708 155 -40.8545
156 -40.8545 157 -41.3576 158 -41.3576 159 -41.0576 160 -41.0576
161 -40.4336 162 -40.4336 163 -42.5492 164 -42.5492 165 -40.2777
166 -40.2777 167 -40.9668 168 -40.9668 169 -41.8997 170 -41.8997
171 -40.1208 172 -40.1208 173 -42.9688 174 -42.9688 175 -40.0153
176 -40.0153 177 -40.9404 178 -40.9404 179 -42.6925 180 -42.6925
181 -41.2743 182 -41.2743 183 -42.8630 184 -42.8630 185 -42.3768
186 -42.3768 187 -46.4426 188 -46.4426 189 -41.8061 190 -41.8061
191 -41.7374 192 -41.7374
E-fermi : -3.1177 XC(G=0): -3.6843 alpha+bet : -2.5444
Fermi energy: -3.1177207868
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.1430 2.00000
2 -27.1430 2.00000
3 -26.3731 2.00000
4 -26.3731 2.00000
5 -25.7655 2.00000
6 -25.7655 2.00000
7 -25.6581 2.00000
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9 -25.6358 2.00000
10 -25.6358 2.00000
11 -25.3794 2.00000
12 -25.3794 2.00000
13 -24.4926 2.00000
14 -24.4926 2.00000
15 -24.3271 2.00000
16 -24.3271 2.00000
17 -24.1623 2.00000
18 -24.1623 2.00000
19 -24.0312 2.00000
20 -24.0312 2.00000
21 -23.4407 2.00000
22 -23.4407 2.00000
23 -23.1966 2.00000
24 -23.1965 2.00000
25 -23.1325 2.00000
26 -23.1312 2.00000
27 -23.0871 2.00000
28 -23.0851 2.00000
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31 -23.0007 2.00000
32 -23.0001 2.00000
33 -22.9786 2.00000
34 -22.9782 2.00000
35 -22.8994 2.00000
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37 -22.8291 2.00000
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48 -22.4349 2.00000
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55 -22.1811 2.00000
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57 -22.1339 2.00000
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60 -22.0639 2.00000
61 -21.8424 2.00000
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63 -21.6355 2.00000
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65 -21.5815 2.00000
66 -21.5814 2.00000
67 -21.4592 2.00000
68 -21.4590 2.00000
69 -21.4213 2.00000
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71 -21.3652 2.00000
72 -21.3652 2.00000
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82 -13.5142 2.00000
83 -13.1785 2.00000
84 -13.1779 2.00000
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86 -13.1321 2.00000
87 -12.5608 2.00000
88 -12.5576 2.00000
89 -12.4783 2.00000
90 -12.4699 2.00000
91 -12.2156 2.00000
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93 -12.1167 2.00000
94 -12.1148 2.00000
95 -11.9568 2.00000
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97 -11.8878 2.00000
98 -11.8829 2.00000
99 -11.7686 2.00000
100 -11.7648 2.00000
101 -11.3803 2.00000
102 -11.3775 2.00000
103 -11.2990 2.00000
104 -11.2935 2.00000
105 -11.1766 2.00000
106 -11.1743 2.00000
107 -11.1664 2.00000
108 -11.1548 2.00000
109 -11.0609 2.00000
110 -11.0534 2.00000
111 -10.9902 2.00000
112 -10.9843 2.00000
113 -10.9672 2.00000
114 -10.9588 2.00000
115 -10.8817 2.00000
116 -10.8756 2.00000
117 -10.7439 2.00000
118 -10.7421 2.00000
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120 -10.7119 2.00000
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122 -10.6761 2.00000
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124 -10.5399 2.00000
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134 -10.1242 2.00000
135 -9.9855 2.00000
136 -9.9835 2.00000
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138 -9.9340 2.00000
139 -9.8950 2.00000
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150 -9.3121 2.00000
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153 -9.1837 2.00000
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155 -9.1384 2.00000
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158 -9.0221 2.00000
159 -8.8879 2.00000
160 -8.8859 2.00000
161 -8.8302 2.00000
162 -8.8002 2.00000
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168 -8.5613 2.00000
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170 -8.5161 2.00000
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202 -7.1693 2.00000
203 -7.1138 2.00000
204 -7.1072 2.00000
205 -7.0702 2.00000
206 -7.0679 2.00000
207 -6.8817 2.00000
208 -6.8812 2.00000
209 -6.8566 2.00000
210 -6.8558 2.00000
211 -6.6702 2.00000
212 -6.6601 2.00000
213 -6.6459 2.00000
214 -6.6377 2.00000
215 -6.6268 2.00000
216 -6.6125 2.00000
217 -6.5821 2.00000
218 -6.5729 2.00000
219 -6.5373 2.00000
220 -6.5326 2.00000
221 -6.3880 2.00000
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224 -6.2774 2.00000
225 -6.2156 2.00000
226 -6.2126 2.00000
227 -6.1458 2.00000
228 -6.1436 2.00000
229 -5.9895 2.00000
230 -5.9877 2.00000
231 -5.9262 2.00000
232 -5.9247 2.00000
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234 -5.8585 2.00000
235 -5.8448 2.00000
236 -5.8342 2.00000
237 -5.7637 2.00000
238 -5.7617 2.00000
239 -5.7410 2.00000
240 -5.7185 2.00000
241 -5.6614 2.00000
242 -5.6531 2.00000
243 -5.6205 2.00000
244 -5.6102 2.00000
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247 -5.4628 2.00000
248 -5.4616 2.00000
249 -5.4450 2.00000
250 -5.4284 2.00000
251 -5.3952 2.00000
252 -5.3940 2.00000
253 -5.3647 2.00000
254 -5.3378 2.00000
255 -5.3138 2.00000
256 -5.2975 2.00000
257 -5.2761 2.00000
258 -5.2699 2.00000
259 -5.2113 2.00000
260 -5.1995 2.00000
261 -5.1774 2.00000
262 -5.1768 2.00000
263 -5.1709 2.00000
264 -5.1704 2.00000
265 -5.1048 2.00000
266 -5.0942 2.00000
267 -5.0590 2.00000
268 -5.0551 2.00000
269 -5.0437 2.00000
270 -5.0011 2.00000
271 -4.9656 2.00000
272 -4.9537 2.00000
273 -4.9392 2.00000
274 -4.9374 2.00000
275 -4.9139 2.00000
276 -4.9112 2.00000
277 -4.8357 2.00000
278 -4.8267 2.00000
279 -4.7807 2.00000
280 -4.7783 2.00000
281 -4.7358 2.00000
282 -4.7233 2.00000
283 -4.7064 2.00000
284 -4.6991 2.00000
285 -4.6740 2.00000
286 -4.6554 2.00000
287 -4.5730 2.00000
288 -4.5658 2.00000
289 -4.4953 2.00000
290 -4.4859 2.00000
291 -4.4299 2.00000
292 -4.4201 2.00000
293 -4.2961 2.00000
294 -4.2827 2.00000
295 -4.2327 2.00000
296 -4.2323 2.00000
297 -4.1993 2.00000
298 -4.1956 2.00000
299 -4.0517 2.00000
300 -4.0517 2.00000
301 -3.9295 2.00000
302 -3.9287 2.00000
303 -3.5983 2.00000
304 -3.5936 2.00000
305 -3.5381 2.00000
306 -3.5345 2.00000
307 -3.4153 2.00000
308 -3.4147 2.00000
309 -3.3863 2.00000
310 -3.3860 2.00000
311 -3.3081 2.00000
312 -3.3078 2.00000
313 -3.2880 2.00000
314 -3.2854 2.00000
315 -3.2344 1.99904
316 -3.2318 1.99874
317 -3.1932 1.96718
318 -3.1913 1.96270
319 -3.1543 1.69852
320 -3.1542 1.69720
321 -3.1115 0.85949
322 -3.1096 0.81810
323 -0.6589 0.00000
324 -0.5962 0.00000
325 -0.2898 0.00000
326 -0.1878 0.00000
327 0.5003 0.00000
328 0.5496 0.00000
329 0.5820 0.00000
330 0.5958 0.00000
331 0.9052 0.00000
332 0.9603 0.00000
333 1.0885 0.00000
334 1.1140 0.00000
335 1.3204 0.00000
336 1.5326 0.00000
337 1.6935 0.00000
338 1.7288 0.00000
339 1.8738 0.00000
340 1.9321 0.00000
341 2.0180 0.00000
342 2.0518 0.00000
343 2.1215 0.00000
344 2.1684 0.00000
345 2.1771 0.00000
346 2.2451 0.00000
347 2.3232 0.00000
348 2.3878 0.00000
349 2.4084 0.00000
350 2.4761 0.00000
351 2.5213 0.00000
352 2.6850 0.00000
353 2.7457 0.00000
354 2.7861 0.00000
355 2.8001 0.00000
356 2.8963 0.00000
357 2.9261 0.00000
358 2.9501 0.00000
359 2.9514 0.00000
360 3.0181 0.00000
361 3.1135 0.00000
362 3.1864 0.00000
363 3.1928 0.00000
364 3.2748 0.00000
365 3.3445 0.00000
366 3.3782 0.00000
367 3.4320 0.00000
368 3.4638 0.00000
369 3.5338 0.00000
370 3.5404 0.00000
371 3.6080 0.00000
372 3.6459 0.00000
373 3.6465 0.00000
374 3.6893 0.00000
375 3.7112 0.00000
376 3.7150 0.00000
377 3.7598 0.00000
378 3.7913 0.00000
379 3.8402 0.00000
380 3.9036 0.00000
381 3.9482 0.00000
382 3.9588 0.00000
383 3.9819 0.00000
384 4.0250 0.00000
385 4.0435 0.00000
386 4.0969 0.00000
387 4.1097 0.00000
388 4.1431 0.00000
389 4.1659 0.00000
390 4.2351 0.00000
391 4.2362 0.00000
392 4.2561 0.00000
393 4.2906 0.00000
394 4.3221 0.00000
395 4.3496 0.00000
396 4.3571 0.00000
397 4.4311 0.00000
398 4.4670 0.00000
399 4.4705 0.00000
400 4.4966 0.00000
401 4.5119 0.00000
402 4.5290 0.00000
403 4.5578 0.00000
404 4.5750 0.00000
405 4.6101 0.00000
406 4.6207 0.00000
407 4.6753 0.00000
408 4.6793 0.00000
409 4.7120 0.00000
410 4.7206 0.00000
411 4.7265 0.00000
412 4.7337 0.00000
413 4.7635 0.00000
414 4.8032 0.00000
415 4.8057 0.00000
416 4.8303 0.00000
417 4.8451 0.00000
418 4.8809 0.00000
419 4.9434 0.00000
420 4.9511 0.00000
421 4.9989 0.00000
422 5.0082 0.00000
423 5.0130 0.00000
424 5.0417 0.00000
425 5.0523 0.00000
426 5.0842 0.00000
427 5.0953 0.00000
428 5.1163 0.00000
429 5.1190 0.00000
430 5.1392 0.00000
431 5.1833 0.00000
432 5.1883 0.00000
433 5.2191 0.00000
434 5.2216 0.00000
435 5.2492 0.00000
436 5.2579 0.00000
437 5.2608 0.00000
438 5.3051 0.00000
439 5.3144 0.00000
440 5.3223 0.00000
441 5.3433 0.00000
442 5.3459 0.00000
443 5.3563 0.00000
444 5.3836 0.00000
445 5.4121 0.00000
446 5.4208 0.00000
447 5.4404 0.00000
448 5.4455 0.00000
k-point 2 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -27.1409 2.00000
2 -27.1409 2.00000
3 -26.3715 2.00000
4 -26.3715 2.00000
5 -25.7637 2.00000
6 -25.7637 2.00000
7 -25.6571 2.00000
8 -25.6571 2.00000
9 -25.6342 2.00000
10 -25.6342 2.00000
11 -25.3820 2.00000
12 -25.3820 2.00000
13 -24.5091 2.00000
14 -24.5091 2.00000
15 -24.3079 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 EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
Number of pair interactions contributing to vdW energy: 2102368
Edisp (eV): -9.13854
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 135550.18710137947.80129************ -0.00000 0.00000 -533.13780
Hartree147087.29436147806.55278************ -0.00000 -0.00000 -122.54199
E(xc) -2945.97232 -2935.21001 -2936.61727 0.00000 -0.00000 -2.41864
Local ************************277704.38489 -0.00000 -0.00000 515.78737
n-local -1708.01617 -1699.41967 -1684.45275 -0.00000 0.00000 -0.22834
augment 448.46724 418.31670 409.52395 0.00000 -0.00000 8.74411
Kinetic 12612.26980 12147.62277 12024.06681 0.00000 -0.00000 126.58279
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.58999 -12.79597 -10.08533 0.00000 -0.00000 -0.15795
-------------------------------------------------------------------------------------
Total -5.77257 -5.61231 -4.75190 0.00000 0.00000 -7.37046
in kB -2.02053 -1.96443 -1.66327 0.00000 0.00000 -2.57983
external pressure = -1.88 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.317E+02 -.121E-09 0.240E+03 -.690E-12 -.817E-13 -.162E-11 -.295E+02 0.000E+00 -.182E+03 -.223E+01 -.150E-10 -.574E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.28973 5.02240 4.34184 -0.122587 -0.102936 -0.008840
22.09018 2.18807 4.34184 -0.122587 0.102936 -0.008840
1.35751 1.41658 4.44275 -0.104323 -0.031869 0.170084
15.15796 5.79389 4.44275 -0.104323 0.031869 0.170084
10.77087 1.41745 8.66222 0.303377 -0.046980 -0.641025
24.57132 5.79302 8.66222 0.303377 0.046980 -0.641025
3.86156 5.02973 8.77770 -0.255117 -0.357773 -0.450096
17.66201 2.18074 8.77770 -0.255117 0.357773 -0.450096
2.11721 2.48540 5.18288 -0.059911 0.076716 -0.217297
15.91766 4.72507 5.18288 -0.059911 -0.076716 -0.217297
7.87561 4.98221 5.76589 -0.127522 -0.012399 -0.202711
21.67606 2.22826 5.76589 -0.127522 0.012399 -0.202711
9.74373 5.33957 4.23933 -0.000440 0.076222 -0.135749
23.54418 1.87090 4.23933 -0.000440 -0.076222 -0.135749
8.03942 3.69313 3.69004 0.142330 -0.165195 -0.195988
21.83987 3.51734 3.69004 0.142330 0.165195 -0.195988
26.10051 6.98948 3.22486 -0.086331 0.225120 0.309907
12.30006 0.22099 3.22486 -0.086331 -0.225120 0.309907
1.00534 3.38975 7.52720 0.011795 0.139613 0.089174
14.80579 3.82072 7.52720 0.011795 -0.139613 0.089174
26.92279 4.18235 3.50417 0.227700 -0.024162 0.394330
13.12234 3.02812 3.50417 0.227700 0.024162 0.394330
10.29702 2.19832 2.92781 -0.261810 0.369195 0.424819
24.09747 5.01215 2.92781 -0.261810 -0.369195 0.424819
4.77229 2.85962 5.77662 0.047829 0.272636 -0.633504
18.57274 4.35085 5.77662 0.047829 -0.272636 -0.633504
4.87414 3.57082 3.00369 -0.510984 0.348818 0.162250
18.67459 3.63965 3.00369 -0.510984 -0.348818 0.162250
2.68000 4.98568 4.09164 -0.354147 -0.019699 -0.581258
16.48045 2.22479 4.09164 -0.354147 0.019699 -0.581258
4.62052 6.08248 9.46395 0.127840 0.364481 0.059367
18.42097 1.12799 9.46395 0.127840 -0.364481 0.059367
7.50566 6.09024 3.61553 -0.489883 -0.020549 -0.188852
21.30611 1.12023 3.61553 -0.489883 0.020549 -0.188852
10.02631 2.48165 7.90077 0.106344 -0.075184 -0.374878
23.82676 4.72882 7.90077 0.106344 0.075184 -0.374878
1.75334 1.37664 3.03772 0.294270 -0.062233 -0.632710
15.55379 5.83383 3.03772 0.294270 0.062233 -0.632710
10.39372 1.37679 10.04298 -0.195952 -0.062278 0.947505
24.19417 5.83368 10.04298 -0.195952 0.062278 0.947505
4.26576 4.98070 7.30732 0.010741 -0.050157 -0.020828
18.06621 2.22977 7.30732 0.010741 0.050157 -0.020828
27.47939 1.73585 4.56144 0.015430 0.004101 -0.202198
13.67894 5.47462 4.56144 0.015430 -0.004101 -0.202198
12.27042 1.73632 8.52470 0.136661 -0.024456 -0.094131
26.07087 5.47415 8.52470 0.136661 0.024456 -0.094131
2.39113 5.33865 8.84601 -0.090797 0.000646 -0.211326
16.19158 1.87182 8.84601 -0.090797 -0.000646 -0.211326
1.59220 0.08951 5.10965 0.011162 0.000070 -0.175217
15.39265 7.12096 5.10965 0.011162 -0.000070 -0.175217
10.55289 0.09189 7.97337 0.258015 0.191890 -0.400995
24.35334 7.11858 7.97337 0.258015 -0.191890 -0.400995
4.09733 3.69583 9.39476 -0.275368 -0.218155 -0.011096
17.89778 3.51464 9.39476 -0.275368 0.218155 -0.011096
11.13663 3.39116 5.55633 -0.087597 -0.018125 -0.023433
24.93708 3.81931 5.55633 -0.087597 0.018125 -0.023433
1.82715 0.57575 7.80853 -0.034778 -0.089516 0.177618
15.62760 6.63472 7.80853 -0.034778 0.089516 0.177618
10.31407 0.57506 5.27565 0.067183 -0.093984 -0.053725
24.11452 6.63541 5.27565 0.067183 0.093984 -0.053725
12.82349 4.18162 9.58457 0.122420 -0.002054 -0.368655
26.62394 3.02885 9.58457 0.122420 0.002054 -0.368655
26.94513 5.80870 5.85472 -0.003868 -0.096131 -0.023614
13.14468 1.40177 5.85472 -0.003868 0.096131 -0.023614
12.80090 5.80782 7.22964 -0.025719 0.135734 0.112138
26.60135 1.40265 7.22964 -0.025719 -0.135734 0.112138
1.84416 2.19870 10.16184 0.295339 0.351983 -0.430010
15.64461 5.01177 10.16184 0.295339 -0.351983 -0.430010
4.84865 6.47597 2.99285 0.077900 -0.932540 -0.563467
18.64910 0.73450 2.99285 0.077900 0.932540 -0.563467
7.27890 6.48175 10.08178 -0.168088 -0.050381 -0.546297
21.07935 0.72872 10.08178 -0.168088 0.050381 -0.546297
7.36556 2.85955 7.29899 -0.023442 -0.182470 -0.238061
21.16601 4.35092 7.29899 -0.023442 0.182470 -0.238061
7.38546 7.18237 7.31048 -0.084289 0.024140 0.153964
21.18591 0.02810 7.31048 -0.084289 -0.024140 0.153964
4.75236 7.18243 5.76568 -0.093893 0.027535 0.332910
18.55281 0.02804 5.76568 -0.093893 -0.027535 0.332910
7.25981 3.56981 10.07354 -0.210316 -0.480671 -0.382444
21.06026 3.64066 10.07354 -0.210316 0.480671 -0.382444
5.18592 1.38064 8.39262 -0.229090 -0.075804 -0.024755
18.98637 5.82983 8.39262 -0.229090 0.075804 -0.024755
6.94995 1.38006 4.69054 -0.193213 0.012045 -0.444424
20.75040 5.83041 4.69054 -0.193213 -0.012045 -0.444424
9.46289 4.98520 8.98372 -0.149551 0.003353 -0.005259
23.26334 2.22527 8.98372 -0.149551 -0.003353 -0.005259
13.64259 6.98954 9.86492 0.146546 0.162513 -0.264517
27.44304 0.22093 9.86492 0.146546 -0.162513 -0.264517
26.52830 6.77313 2.39312 0.402338 0.161698 -0.313430
12.72785 0.43734 2.39312 0.402338 -0.161698 -0.313430
1.43800 3.16146 6.67508 0.027679 -0.016407 0.079204
15.23845 4.04901 6.67508 0.027679 0.016407 0.079204
26.60271 0.53636 3.65755 -0.052043 -0.097451 -0.060960
12.80226 6.67411 3.65755 -0.052043 0.097451 -0.060960
1.51047 4.14072 7.94839 0.063161 0.039065 0.099679
15.31092 3.06975 7.94839 0.063161 -0.039065 0.099679
27.09653 3.31225 3.98301 -0.039408 0.043223 -0.105616
13.29608 3.89822 3.98301 -0.039408 -0.043223 -0.105616
26.94755 3.98678 2.56566 -0.062309 -0.310286 -0.432489
13.14710 3.22369 2.56566 -0.062309 0.310286 -0.432489
9.50875 2.79872 3.08615 0.111185 -0.040430 0.077431
23.30920 4.41175 3.08615 0.111185 0.040430 0.077431
24.22216 5.13978 1.98711 -0.157550 0.014114 -0.497602
10.42171 2.07069 1.98711 -0.157550 -0.014114 -0.497602
26.73543 1.53697 6.26966 -0.007753 0.041106 0.008025
12.93498 5.67350 6.26966 -0.007753 -0.041106 0.008025
3.86177 2.50882 5.61612 -0.122591 -0.097980 0.164207
17.66222 4.70165 5.61612 -0.122591 0.097980 0.164207
4.62593 3.66716 6.36912 -0.021401 0.178750 0.262183
18.42638 3.54331 6.36912 -0.021401 -0.178750 0.262183
5.11999 2.78332 2.51133 0.393941 -0.402999 -0.022574
18.92044 4.42715 2.51133 0.393941 0.402999 -0.022574
4.93980 3.33961 3.99678 -0.068557 0.084879 -0.025827
18.74025 3.87086 3.99678 -0.068557 -0.084879 -0.025827
2.27395 4.16263 4.48443 0.120749 -0.113618 0.022056
16.07440 3.04784 4.48443 0.120749 0.113618 0.022056
7.42935 2.17760 4.35250 0.131450 0.098789 0.108731
21.22980 5.03287 4.35250 0.131450 -0.098789 0.108731
10.70053 3.15988 6.42377 0.088947 -0.054129 0.007760
24.50098 4.05059 6.42377 0.088947 0.054129 0.007760
10.63146 4.13875 5.14635 -0.030724 0.044073 0.016202
24.43191 3.07172 5.14635 -0.030724 -0.044073 0.016202
2.00635 6.91963 8.27239 0.101440 -0.057129 0.005524
15.80680 0.29084 8.27239 0.101440 0.057129 0.005524
10.13481 6.92153 4.82168 -0.082004 -0.045506 0.049322
23.93526 0.28894 4.82168 -0.082004 0.045506 0.049322
12.64347 3.31342 9.11047 -0.088404 -0.047602 0.133495
26.44392 3.89705 9.11047 -0.088404 0.047602 0.133495
1.85690 0.38255 6.84724 0.018127 -0.015947 0.036817
15.65735 6.82792 6.84724 0.018127 0.015947 0.036817
10.28362 0.38233 6.25177 0.023772 0.087808 0.057953
24.08407 6.82814 6.25177 0.023772 -0.087808 0.057953
12.79146 3.98755 10.52592 -0.130319 -0.206925 0.293375
26.59191 3.22292 10.52592 -0.130319 0.206925 0.293375
0.11492 6.39769 5.71992 0.033930 0.082804 0.070798
13.91537 0.81278 5.71992 0.033930 -0.082804 0.070798
12.02160 6.39880 7.37493 -0.070149 -0.017628 0.113512
25.82205 0.81167 7.37493 -0.070149 0.017628 0.113512
2.63186 2.79806 10.00674 -0.099409 -0.056720 -0.013361
16.43231 4.41241 10.00674 -0.099409 0.056720 -0.013361
13.00326 1.53761 6.82830 -0.172481 0.021925 -0.014640
26.80371 5.67286 6.82830 -0.172481 -0.021925 -0.014640
5.78704 6.11161 3.19336 0.382836 0.180542 0.201181
19.58749 1.09886 3.19336 0.382836 -0.180542 0.201181
6.37188 6.11458 9.90624 0.240969 0.083224 0.273251
20.17233 1.09589 9.90624 0.240969 -0.083224 0.273251
8.27953 2.50959 7.47969 0.002322 0.055043 0.086029
22.07998 4.70088 7.47969 0.002322 -0.055043 0.086029
5.00329 0.04677 2.44915 0.114862 0.472987 -0.057470
18.80374 7.16370 2.44915 0.114862 -0.472987 -0.057470
7.13772 0.04495 10.64343 -0.076010 0.245399 0.075720
20.93817 7.16552 10.64343 -0.076010 -0.245399 0.075720
7.51496 3.66200 6.73025 0.060014 0.063550 0.077721
21.31541 3.54847 6.73025 0.060014 -0.063550 0.077721
7.62870 6.38007 6.79381 0.041706 -0.071727 0.049272
21.42915 0.83040 6.79381 0.041706 0.071727 0.049272
4.51186 6.37572 6.30489 0.043403 -0.089949 0.211886
18.31231 0.83475 6.30489 0.043403 0.089949 0.211886
7.02270 2.78118 10.58014 -0.028790 0.097040 -0.426924
20.82315 4.42929 10.58014 -0.028790 -0.097040 -0.426924
7.44896 6.94623 8.27909 0.000279 0.044630 -0.018765
21.24941 0.26424 8.27909 0.000279 -0.044630 -0.018765
4.69241 6.94941 4.82768 -0.026004 -0.044576 -0.069511
18.49286 0.26106 4.82768 -0.026004 0.044576 -0.069511
7.20083 3.33985 9.11049 0.022666 0.008616 0.797767
21.00128 3.87062 9.11049 0.022666 -0.008616 0.797767
4.78449 0.56034 8.77344 0.091024 0.000153 0.035884
18.58494 6.65013 8.77344 0.091024 -0.000153 0.035884
7.35843 0.56063 4.32070 0.125460 -0.105988 0.064383
21.15888 6.64984 4.32070 0.125460 0.105988 0.064383
9.86597 4.17116 8.61162 0.123141 0.021681 0.025119
23.66642 3.03931 8.61162 0.123141 -0.021681 0.025119
2.20219 5.78642 4.45361 0.051120 0.190725 0.073697
16.00264 1.42405 4.45361 0.051120 -0.190725 0.073697
9.93582 5.77750 8.64254 0.081336 -0.011133 -0.016286
23.73627 1.43297 8.64254 0.081336 0.011133 -0.016286
4.71370 2.17701 8.74139 0.037171 0.086579 0.039935
18.51415 5.03346 8.74139 0.037171 -0.086579 0.039935
13.21207 6.77274 10.69832 -0.415113 0.153336 0.182611
27.01252 0.43773 10.69832 -0.415113 -0.153336 0.182611
13.13783 0.53638 9.43511 -0.055242 -0.007335 0.056548
26.93828 6.67409 9.43511 -0.055242 0.007335 0.056548
15.51917 5.13986 11.10440 0.149214 0.009105 0.381734
1.71872 2.07061 11.10440 0.149214 -0.009105 0.381734
11.71010 1.80268 4.41564 -0.305168 -0.027205 0.853456
25.51055 5.40779 4.41564 -0.305168 0.027205 0.853456
3.56685 4.96595 2.28308 0.549736 0.024239 2.138545
17.36730 2.24452 2.28308 0.549736 -0.024239 2.138545
6.07551 1.36030 6.55591 0.313653 -0.059714 0.542047
19.87596 5.85017 6.55591 0.313653 0.059714 0.542047
14.22599 5.40739 8.68545 -0.000067 -0.021685 -0.284311
0.42554 1.80308 8.68545 -0.000067 0.021685 -0.284311
-----------------------------------------------------------------------------------
total drift: -0.053107 -0.000000 0.155840
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1002.6299392029 eV
energy without entropy= -1002.5714208533 energy(sigma->0) = -1002.60068003
d Force = 0.6892227E+01[-0.457E-01, 0.138E+02] d Energy = 0.6699001E+01 0.193E+00
d Force =-0.5585536E+03[-0.579E+03,-0.538E+03] d Ewald =-0.5588227E+03 0.269E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.5066124E+00 (-0.1963931E+02)
number of electron 640.0000012 magnetization
augmentation part 48.6488999 magnetization
free energy = -0.994027170413E+03 energy without entropy= -0.994027167052E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1889838E+01 (-0.5644472E+00)
number of electron 640.0000010 magnetization
augmentation part 47.9705664 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1481
0.1481
free energy = -0.995917008525E+03 energy without entropy= -0.995917008525E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) : 0.1571307E+01 (-0.7989129E-01)
number of electron 640.0000012 magnetization
augmentation part 48.7067769 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5283
0.9356 0.1210
free energy = -0.994345701573E+03 energy without entropy= -0.994342357367E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.2729829E-01 (-0.1617667E-01)
number of electron 640.0000012 magnetization
augmentation part 48.4104926 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3911
0.8578 0.1250 0.1906
free energy = -0.994318403284E+03 energy without entropy= -0.994241238182E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) : 0.2566695E-01 (-0.5554905E-01)
number of electron 640.0000012 magnetization
augmentation part 48.6594936 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8643
2.2520 0.9426 0.1169 0.1459
free energy = -0.994292736332E+03 energy without entropy= -0.994292734429E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.5543054E-01 (-0.1623364E-01)
number of electron 640.0000012 magnetization
augmentation part 48.6399854 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8837
2.0771 1.1878 0.8880 0.1176 0.1480
free energy = -0.994237305793E+03 energy without entropy= -0.994237296910E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.5477698E-01 (-0.3143935E-02)
number of electron 640.0000012 magnetization
augmentation part 48.6338085 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9695
2.3163 1.2120 1.2120 0.8116 0.1478 0.1175
free energy = -0.994182528814E+03 energy without entropy= -0.994181147904E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.5221919E-01 (-0.1158014E-02)
number of electron 640.0000012 magnetization
augmentation part 48.5758994 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9897
2.3046 1.2262 1.2262 1.0598 0.8460 0.1175 0.1478
free energy = -0.994130309625E+03 energy without entropy= -0.994096482046E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.8821911E-02 (-0.4628565E-03)
number of electron 640.0000012 magnetization
augmentation part 48.5966697 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0998
2.4988 1.6051 1.6051 0.1175 0.1478 1.1717 0.8263 0.8263
free energy = -0.994121487715E+03 energy without entropy= -0.994095504567E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) : 0.1986572E-01 (-0.8035439E-03)
number of electron 640.0000012 magnetization
augmentation part 48.5291281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0404
2.5055 1.6872 1.6872 1.1573 0.8953 0.8362 0.1175 0.1478 0.3297
free energy = -0.994101621997E+03 energy without entropy= -0.994048979362E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.2969813E-02 (-0.1229307E-02)
number of electron 640.0000012 magnetization
augmentation part 48.5602478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0256
2.5232 1.7554 1.7554 1.1866 0.9066 0.8016 0.1175 0.1478 0.5310 0.5310
free energy = -0.994098652184E+03 energy without entropy= -0.994055475556E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.5264760E-03 (-0.8600430E-04)
number of electron 640.0000012 magnetization
augmentation part 48.5317379 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9634
2.4993 1.7778 1.7778 1.1792 0.8989 0.8022 0.1175 0.1478 0.5395 0.5395
0.3179
free energy = -0.994098125708E+03 energy without entropy= -0.994043553867E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.3163928E-03 (-0.7294292E-04)
number of electron 640.0000012 magnetization
augmentation part 48.5294764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0736
2.4489 2.1809 2.1809 0.8965 0.8965 0.1175 0.1478 1.0988 0.8844 0.8844
0.7142 0.4322
free energy = -0.994098442101E+03 energy without entropy= -0.994043083017E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1171296E-02 (-0.1288586E-02)
number of electron 640.0000012 magnetization
augmentation part 48.5692851 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0502
2.3912 1.7949 1.7949 1.4877 1.4877 1.0031 1.0031 0.1175 0.1478 0.6662
0.6662 0.6266 0.4660
free energy = -0.994099613397E+03 energy without entropy= -0.994059109667E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1458535E-02 (-0.1351278E-03)
number of electron 640.0000012 magnetization
augmentation part 48.5397075 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1266
2.6906 2.2009 2.2009 1.7802 1.4680 0.1175 0.1478 0.6573 0.6573 0.8686
0.8686 0.8211 0.8211 0.4729
free energy = -0.994098154861E+03 energy without entropy= -0.994045169990E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.6920598E-03 (-0.1060212E-02)
number of electron 640.0000012 magnetization
augmentation part 48.5424102 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0808
2.4810 2.1879 2.1879 1.6802 1.6802 0.8704 0.8704 0.1175 0.1478 0.8326
0.8326 0.8153 0.5415 0.5415 0.4255
free energy = -0.994098846921E+03 energy without entropy= -0.994047501215E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.5064137E-03 (-0.1536351E-03)
number of electron 640.0000012 magnetization
augmentation part 48.5468624 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0768
2.3246 2.3246 2.0674 2.0674 1.5347 0.9447 0.9447 0.1175 0.1478 0.8968
0.8153 0.7591 0.7591 0.5335 0.5335 0.4583
free energy = -0.994098340507E+03 energy without entropy= -0.994048020645E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.6152644E-04 (-0.1507066E-03)
number of electron 640.0000012 magnetization
augmentation part 48.5408534 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1318
2.4150 2.4150 2.2390 2.0449 2.0449 0.8904 0.8904 0.9674 0.9674 0.9198
0.9198 0.1175 0.1478 0.7289 0.5390 0.5390 0.4541
free energy = -0.994098402034E+03 energy without entropy= -0.994045606313E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.4572168E-04 (-0.2196564E-04)
number of electron 640.0000012 magnetization
augmentation part 48.5475420 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1420
2.9425 2.9425 1.9010 1.9010 1.6868 1.2427 0.9734 0.9734 0.8877 0.8877
0.1175 0.1478 0.8772 0.8772 0.6675 0.5378 0.5378 0.4541
free energy = -0.994098447756E+03 energy without entropy= -0.994048330910E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.8714711E-04 (-0.8273561E-05)
number of electron 640.0000012 magnetization
augmentation part 48.5478473 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1614
3.0250 3.0250 2.0136 2.0136 1.4259 1.4259 0.8817 0.8817 1.1162 1.1162
0.1175 0.1478 0.9001 0.9001 0.8344 0.7078 0.5402 0.5402 0.4537
free energy = -0.994098534903E+03 energy without entropy= -0.994048617466E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.4976595E-04 (-0.2173762E-04)
number of electron 640.0000012 magnetization
augmentation part 48.5437360 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2026
3.0361 3.0361 2.0638 2.0638 1.9331 1.9331 1.0706 1.0706 0.1175 0.1478
0.8341 0.8341 1.1284 0.8295 0.8295 0.8690 0.7235 0.5385 0.5385 0.4536
free energy = -0.994098584669E+03 energy without entropy= -0.994047006973E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.5172929E-04 (-0.1400345E-05)
number of electron 640.0000012 magnetization
augmentation part 48.5448650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2334
3.7592 3.0917 2.0056 2.0056 2.2089 1.7617 1.1651 1.1651 1.1506 0.8340
0.8340 0.1175 0.1478 0.8682 0.8682 0.8238 0.8238 0.7390 0.5395 0.5395
0.4536
free energy = -0.994098636398E+03 energy without entropy= -0.994047457048E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.4004363E-04 (-0.1248853E-04)
number of electron 640.0000012 magnetization
augmentation part 48.5459319 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2622
4.5360 2.6970 2.0710 2.0710 2.1439 1.5667 1.5667 1.3037 1.1063 1.1063
0.8353 0.8353 0.1175 0.1478 0.8401 0.8401 0.8748 0.8748 0.5395 0.5395
0.7006 0.4537
free energy = -0.994098676442E+03 energy without entropy= -0.994047969745E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.2193431E-04 (-0.5136207E-06)
number of electron 640.0000012 magnetization
augmentation part 48.5456397 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3080
5.2654 2.9334 1.9917 1.9917 2.2543 1.9782 1.9782 1.0731 1.0731 1.1456
0.8222 0.8222 0.1175 0.1478 0.9025 0.9025 0.5396 0.5396 0.8570 0.7852
0.7852 0.7255 0.4536
free energy = -0.994098698376E+03 energy without entropy= -0.994047874667E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.2499279E-04 (-0.2038537E-07)
number of electron 640.0000012 magnetization
augmentation part 48.5456258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3346
5.9798 2.6249 2.6249 1.9989 1.9989 2.0189 2.0189 0.1175 0.1478 1.1250
1.1250 0.8299 0.8299 1.0025 1.0025 1.0894 0.5396 0.5396 0.8041 0.8041
0.8743 0.7561 0.7241 0.4536
free energy = -0.994098723369E+03 energy without entropy= -0.994047900868E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1013254E-04 ( 0.9907575E-07)
number of electron 640.0000012 magnetization
augmentation part 48.5454526 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3662
6.3564 2.9731 2.5552 2.0209 2.0209 2.1648 2.1648 0.1175 0.1478 1.1865
1.1865 0.8271 0.8271 0.9975 0.9975 0.5396 0.5396 1.0727 0.8737 0.8737
0.8445 0.8445 0.8699 0.6992 0.4536
free energy = -0.994098733501E+03 energy without entropy= -0.994047845430E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.7712129E-05 ( 0.1114099E-06)
number of electron 640.0000012 magnetization
augmentation part 48.5454526 magnetization
free energy = -0.994098741213E+03 energy without entropy= -0.994047933462E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -98.2090 2 -98.2090 3 -98.9172 4 -98.9172 5 -97.2580
6 -97.2580 7 -97.3756 8 -97.3756 9 -78.7088 10 -78.7088
11 -77.7140 12 -77.7140 13 -77.8179 14 -77.8179 15 -77.8366
16 -77.8366 17 -79.4492 18 -79.4492 19 -77.8142 20 -77.8142
21 -79.4246 22 -79.4246 23 -79.3132 24 -79.3132 25 -78.7752
26 -78.7752 27 -81.0014 28 -81.0014 29 -80.2867 30 -80.2867
31 -76.8977 32 -76.8977 33 -77.9414 34 -77.9414 35 -77.1297
36 -77.1297 37 -78.2531 38 -78.2531 39 -76.5073 40 -76.5073
41 -77.0149 42 -77.0149 43 -78.5682 44 -78.5682 45 -77.0483
46 -77.0483 47 -76.9934 48 -76.9934 49 -78.6944 50 -78.6944
51 -77.0896 52 -77.0896 53 -77.0922 54 -77.0922 55 -77.9897
56 -77.9897 57 -77.6950 58 -77.6950 59 -77.8410 60 -77.8410
61 -78.0236 62 -78.0236 63 -78.2292 64 -78.2292 65 -77.8685
66 -77.8685 67 -78.4018 68 -78.4018 69 -81.2922 70 -81.2922
71 -76.6022 72 -76.6022 73 -77.7431 74 -77.7431 75 -77.3322
76 -77.3322 77 -78.3402 78 -78.3402 79 -76.4252 80 -76.4252
81 -77.5649 82 -77.5649 83 -78.4259 84 -78.4259 85 -76.2410
86 -76.2410 87 -78.2551 88 -78.2551 89 -43.7265 90 -43.7265
91 -41.6119 92 -41.6119 93 -42.4265 94 -42.4265 95 -40.9411
96 -40.9411 97 -42.2837 98 -42.2837 99 -43.7064 100 -43.7064
101 -42.3028 102 -42.3028 103 -43.5241 104 -43.5241 105 -41.6237
106 -41.6237 107 -42.2110 108 -42.2110 109 -41.1058 110 -41.1058
111 -44.9068 112 -44.9068 113 -43.0894 114 -43.0894 115 -43.0755
116 -43.0755 117 -41.7227 118 -41.7227 119 -41.0780 120 -41.0780
121 -41.4611 122 -41.4611 123 -40.8014 124 -40.8014 125 -41.2936
126 -41.2936 127 -40.8559 128 -40.8559 129 -41.5238 130 -41.5238
131 -40.9596 132 -40.9596 133 -42.2445 134 -42.2445 135 -41.9690
136 -41.9690 137 -41.1997 138 -41.1997 139 -41.4725 140 -41.4725
141 -41.2883 142 -41.2883 143 -43.1058 144 -43.1058 145 -40.2790
146 -40.2790 147 -41.0205 148 -41.0205 149 -45.2224 150 -45.2224
151 -40.9501 152 -40.9501 153 -41.0827 154 -41.0827 155 -40.8566
156 -40.8566 157 -41.2065 158 -41.2065 159 -41.3285 160 -41.3285
161 -40.3760 162 -40.3760 163 -42.5859 164 -42.5859 165 -40.6329
166 -40.6329 167 -40.9626 168 -40.9626 169 -41.8034 170 -41.8034
171 -39.9527 172 -39.9527 173 -42.9348 174 -42.9348 175 -39.8525
176 -39.8525 177 -40.8970 178 -40.8970 179 -42.4377 180 -42.4377
181 -41.0680 182 -41.0680 183 -42.5574 184 -42.5574 185 -42.3212
186 -42.3212 187 -46.3570 188 -46.3570 189 -41.7921 190 -41.7921
191 -41.6727 192 -41.6727
E-fermi : -2.9525 XC(G=0): -3.6550 alpha+bet : -2.5444
Fermi energy: -2.9524589040
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.1251 2.00000
2 -27.1251 2.00000
3 -26.3959 2.00000
4 -26.3959 2.00000
5 -25.7034 2.00000
6 -25.7034 2.00000
7 -25.5542 2.00000
8 -25.5542 2.00000
9 -25.4261 2.00000
10 -25.4261 2.00000
11 -25.3614 2.00000
12 -25.3614 2.00000
13 -24.5803 2.00000
14 -24.5803 2.00000
15 -24.1749 2.00000
16 -24.1749 2.00000
17 -24.0025 2.00000
18 -24.0025 2.00000
19 -23.8664 2.00000
20 -23.8663 2.00000
21 -23.3409 2.00000
22 -23.3408 2.00000
23 -23.1754 2.00000
24 -23.1745 2.00000
25 -23.0515 2.00000
26 -23.0508 2.00000
27 -23.0204 2.00000
28 -23.0185 2.00000
29 -22.9484 2.00000
30 -22.9466 2.00000
31 -22.9157 2.00000
32 -22.9149 2.00000
33 -22.8835 2.00000
34 -22.8834 2.00000
35 -22.8530 2.00000
36 -22.8527 2.00000
37 -22.7883 2.00000
38 -22.7877 2.00000
39 -22.6748 2.00000
40 -22.6745 2.00000
41 -22.6438 2.00000
42 -22.6437 2.00000
43 -22.5620 2.00000
44 -22.5620 2.00000
45 -22.5105 2.00000
46 -22.5098 2.00000
47 -22.4576 2.00000
48 -22.4566 2.00000
49 -22.3876 2.00000
50 -22.3872 2.00000
51 -22.2897 2.00000
52 -22.2897 2.00000
53 -22.2305 2.00000
54 -22.2303 2.00000
55 -22.1654 2.00000
56 -22.1648 2.00000
57 -22.1505 2.00000
58 -22.1496 2.00000
59 -22.1205 2.00000
60 -22.1205 2.00000
61 -21.8664 2.00000
62 -21.8663 2.00000
63 -21.6494 2.00000
64 -21.6494 2.00000
65 -21.4826 2.00000
66 -21.4820 2.00000
67 -21.4443 2.00000
68 -21.4421 2.00000
69 -21.4165 2.00000
70 -21.4147 2.00000
71 -21.4002 2.00000
72 -21.4000 2.00000
73 -21.2894 2.00000
74 -21.2894 2.00000
75 -21.1357 2.00000
76 -21.1357 2.00000
77 -21.0900 2.00000
78 -21.0900 2.00000
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390 4.1110 0.00000
391 4.1364 0.00000
392 4.1468 0.00000
393 4.1649 0.00000
394 4.1923 0.00000
395 4.2327 0.00000
396 4.2480 0.00000
397 4.2613 0.00000
398 4.2894 0.00000
399 4.3153 0.00000
400 4.3296 0.00000
401 4.3633 0.00000
402 4.3771 0.00000
403 4.4163 0.00000
404 4.4300 0.00000
405 4.4569 0.00000
406 4.4736 0.00000
407 4.5165 0.00000
408 4.5430 0.00000
409 4.5603 0.00000
410 4.5738 0.00000
411 4.6081 0.00000
412 4.6404 0.00000
413 4.6550 0.00000
414 4.6913 0.00000
415 4.7050 0.00000
416 4.7229 0.00000
417 4.7510 0.00000
418 4.7798 0.00000
419 4.8071 0.00000
420 4.8331 0.00000
421 4.8350 0.00000
422 4.8461 0.00000
423 4.8682 0.00000
424 4.8878 0.00000
425 4.9143 0.00000
426 4.9311 0.00000
427 4.9541 0.00000
428 5.0021 0.00000
429 5.0209 0.00000
430 5.0705 0.00000
431 5.0870 0.00000
432 5.1009 0.00000
433 5.1470 0.00000
434 5.1672 0.00000
435 5.1855 0.00000
436 5.2098 0.00000
437 5.2453 0.00000
438 5.2543 0.00000
439 5.2972 0.00000
440 5.2992 0.00000
441 5.3233 0.00000
442 5.3449 0.00000
443 5.3700 0.00000
444 5.3861 0.00000
445 5.4052 0.00000
446 5.4405 0.00000
447 5.4456 0.00000
448 5.4671 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
43.158 49.571 0.003 -0.004 -0.000 0.004 -0.006 -0.000
49.571 56.938 0.003 -0.005 -0.000 0.004 -0.007 -0.000
0.003 0.003 8.794 0.001 0.001 11.912 0.001 0.002
-0.004 -0.005 0.001 8.797 -0.002 0.001 11.915 -0.002
-0.000 -0.000 0.001 -0.002 8.796 0.002 -0.002 11.914
0.004 0.004 11.912 0.001 0.002 16.153 0.001 0.002
-0.006 -0.007 0.001 11.915 -0.002 0.001 16.157 -0.003
-0.000 -0.000 0.002 -0.002 11.914 0.002 -0.003 16.157
total augmentation occupancy for first ion, spin component: 1
55.249 -44.047 -0.308 1.014 0.713 0.198 -0.652 -0.455
-44.047 36.049 0.245 -0.811 -0.578 -0.158 0.522 0.369
-0.308 0.245 9.270 0.177 0.197 -4.638 -0.107 -0.118
1.014 -0.811 0.177 9.968 -0.370 -0.107 -5.057 0.224
0.713 -0.578 0.197 -0.370 9.820 -0.119 0.224 -4.968
0.198 -0.158 -4.638 -0.107 -0.119 2.476 0.065 0.072
-0.652 0.522 -0.107 -5.057 0.224 0.065 2.730 -0.136
-0.455 0.369 -0.118 0.224 -4.968 0.072 -0.136 2.680
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102440
Edisp (eV): -9.16198
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 135463.86458137851.64959************ 0.00000 0.00000 -550.36660
Hartree146929.87703147644.40100************ -0.00000 -0.00000 -134.66941
E(xc) -2944.07393 -2933.32835 -2934.83659 0.00000 -0.00000 -2.37981
Local ************************277578.26621 0.00000 -0.00000 546.89304
n-local -1701.36481 -1692.08861 -1679.36394 -0.00000 0.00000 -1.24082
augment 446.82017 417.28504 408.70187 -0.00000 -0.00000 8.93572
Kinetic 12590.92417 12130.76993 12014.03881 0.00000 -0.00000 129.13003
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.52986 -12.75056 -9.99938 0.00000 0.00000 -0.16387
-------------------------------------------------------------------------------------
Total -13.45917 -15.80906 -24.21587 0.00000 0.00000 -3.86170
in kB -4.71101 -5.53353 -8.47610 0.00000 0.00000 -1.35168
external pressure = -6.24 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.217E+02 0.157E-09 0.179E+03 -.108E-11 -.417E-12 -.750E-11 -.217E+02 0.000E+00 -.178E+03 -.100E-01 0.738E-12 -.316E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.29085 5.01818 4.34000 -0.596676 -0.095014 -0.439077
22.09130 2.19229 4.34000 -0.596676 0.095014 -0.439077
1.36066 1.41479 4.43646 -0.261661 0.112166 -0.674735
15.16111 5.79568 4.43646 -0.261661 -0.112166 -0.674735
10.76540 1.41577 8.66056 0.622300 0.088195 0.440629
24.56585 5.79470 8.66056 0.622300 -0.088195 0.440629
3.85408 5.02130 8.78464 0.197561 0.293545 -0.956115
17.65453 2.18917 8.78464 0.197561 -0.293545 -0.956115
2.11456 2.49093 5.17418 -0.058035 0.019734 -0.248664
15.91501 4.71954 5.17418 -0.058035 -0.019734 -0.248664
7.86739 4.98147 5.75830 -0.063996 0.000639 -0.214794
21.66784 2.22900 5.75830 -0.063996 -0.000639 -0.214794
9.74170 5.34267 4.23284 -0.154239 0.135045 -0.147566
23.54215 1.86780 4.23284 -0.154239 -0.135045 -0.147566
8.04582 3.68210 3.67898 0.161082 0.234378 0.005942
21.84627 3.52837 3.67898 0.161082 -0.234378 0.005942
26.09814 6.99288 3.22646 0.164266 0.018555 -0.223331
12.29769 0.21759 3.22646 0.164266 -0.018555 -0.223331
1.00406 3.39437 7.53042 0.143021 0.190628 -0.022692
14.80451 3.81610 7.53042 0.143021 -0.190628 -0.022692
26.93404 4.18467 3.50630 0.201638 -0.186086 -0.198651
13.13359 3.02580 3.50630 0.201638 0.186086 -0.198651
10.29378 2.20923 2.93468 0.071638 0.084451 -0.544054
24.09423 5.00124 2.93468 0.071638 -0.084451 -0.544054
4.77280 2.86955 5.74106 -0.158564 0.777558 -0.091115
18.57325 4.34092 5.74106 -0.158564 -0.777558 -0.091115
4.84979 3.58093 2.99066 0.126879 -0.947403 0.534814
18.65024 3.62954 2.99066 0.126879 0.947403 0.534814
2.66830 4.98535 4.05462 -1.365980 0.057761 0.806985
16.46875 2.22512 4.05462 -1.365980 -0.057761 0.806985
4.62057 6.09286 9.45906 -0.298029 -0.253394 -0.176171
18.42102 1.11761 9.45906 -0.298029 0.253394 -0.176171
7.47824 6.09141 3.60461 -0.155558 -0.409116 0.051975
21.27869 1.11906 3.60461 -0.155558 0.409116 0.051975
10.03340 2.47768 7.87815 0.106299 -0.111189 -0.083134
23.83385 4.73279 7.87815 0.106299 0.111189 -0.083134
1.76630 1.37355 3.01245 0.028279 -0.054059 0.328336
15.56675 5.83692 3.01245 0.028279 0.054059 0.328336
10.39038 1.37382 10.07182 0.223012 -0.024610 -0.854097
24.19083 5.83665 10.07182 0.223012 0.024610 -0.854097
4.26981 4.97708 7.28981 -0.132032 -0.181388 0.529986
18.07026 2.23339 7.28981 -0.132032 0.181388 0.529986
27.47410 1.73729 4.55314 0.440643 -0.127694 -0.225803
13.67365 5.47318 4.55314 0.440643 0.127694 -0.225803
12.28917 1.73698 8.51604 -0.481544 -0.089218 0.091748
26.08962 5.47349 8.51604 -0.481544 0.089218 0.091748
2.38444 5.33784 8.83274 0.008588 -0.041691 -0.136167
16.18489 1.87263 8.83274 0.008588 0.041691 -0.136167
1.59230 0.08670 5.10363 0.075325 0.014627 -0.206442
15.39275 7.12377 5.10363 0.075325 -0.014627 -0.206442
10.56778 0.09906 7.94819 0.122452 0.125195 -0.193971
24.36823 7.11141 7.94819 0.122452 -0.125195 -0.193971
4.08211 3.68494 9.39138 -0.197058 -0.115213 0.010570
17.88256 3.52553 9.39138 -0.197058 0.115213 0.010570
11.13596 3.39048 5.54885 -0.335268 0.073150 0.407715
24.93641 3.81999 5.54885 -0.335268 -0.073150 0.407715
1.82419 0.57419 7.81418 0.037657 -0.241128 0.031185
15.62464 6.63628 7.81418 0.037657 0.241128 0.031185
10.31890 0.57272 5.26869 -0.088679 -0.250180 0.469261
24.11935 6.63775 5.26869 -0.088679 0.250180 0.469261
12.83082 4.18421 9.58102 -0.001941 -0.363828 0.030894
26.63127 3.02626 9.58102 -0.001941 0.363828 0.030894
26.94588 5.80484 5.84786 0.137400 -0.019919 0.433788
13.14543 1.40563 5.84786 0.137400 0.019919 0.433788
12.80284 5.81278 7.23390 -0.122425 0.177836 -0.099178
26.60329 1.39769 7.23390 -0.122425 -0.177836 -0.099178
1.84930 2.20924 10.15305 -0.056213 0.036249 0.469228
15.64975 5.00123 10.15305 -0.056213 -0.036249 0.469228
4.84429 6.44572 2.95120 0.999561 -0.358816 -0.454834
18.64474 0.76475 2.95120 0.999561 0.358816 -0.454834
7.26829 6.49291 10.06297 0.681758 0.263376 -0.435352
21.06874 0.71756 10.06297 0.681758 -0.263376 -0.435352
7.36368 2.85063 7.28477 0.125307 -0.127168 -0.255095
21.16413 4.35984 7.28477 0.125307 0.127168 -0.255095
7.38058 7.18453 7.31167 0.092390 -0.292011 0.145089
21.18103 0.02594 7.31167 0.092390 0.292011 0.145089
4.74750 7.18477 5.77127 -0.140310 -0.173800 0.427337
18.54795 0.02570 5.77127 -0.140310 0.173800 0.427337
7.24866 3.54481 10.06507 0.632418 2.545222 0.829456
21.04911 3.66566 10.06507 0.632418 -2.545222 0.829456
5.17659 1.37816 8.38814 -0.289249 0.172107 0.026192
18.97704 5.83231 8.38814 -0.289249 -0.172107 0.026192
6.93779 1.38072 4.66836 -0.051599 -0.025077 -0.432318
20.73824 5.82975 4.66836 -0.051599 0.025077 -0.432318
9.45576 4.98541 8.98252 0.038947 0.023904 -0.223813
23.25621 2.22506 8.98252 0.038947 -0.023904 -0.223813
13.64883 6.99041 9.86360 -0.258891 0.264414 0.091474
27.44928 0.22006 9.86360 -0.258891 -0.264414 0.091474
26.54407 6.78518 2.38792 0.079875 0.209271 0.227360
12.74362 0.42529 2.38792 0.079875 -0.209271 0.227360
1.43954 3.16061 6.67925 -0.019868 0.045455 0.175143
15.23999 4.04986 6.67925 -0.019868 -0.045455 0.175143
26.60334 0.53603 3.65682 -0.063463 -0.049782 -0.000911
12.80289 6.67444 3.65682 -0.063463 0.049782 -0.000911
1.51541 4.14528 7.95510 -0.016163 -0.055171 0.041823
15.31586 3.06519 7.95510 -0.016163 0.055171 0.041823
27.09560 3.30839 3.98091 -0.038729 0.123049 -0.115155
13.29515 3.90208 3.98091 -0.038729 -0.123049 -0.115155
26.94427 3.97313 2.55729 -0.115257 -0.126526 0.217788
13.14382 3.23734 2.55729 -0.115257 0.126526 0.217788
9.50662 2.80291 3.09185 -0.045486 0.068241 0.073207
23.30707 4.40756 3.09185 -0.045486 -0.068241 0.073207
24.21169 5.13856 1.97424 -0.259844 -0.117872 0.514464
10.41124 2.07191 1.97424 -0.259844 0.117872 0.514464
26.73466 1.53895 6.27134 -0.052843 0.007683 0.160423
12.93421 5.67152 6.27134 -0.052843 -0.007683 0.160423
3.85730 2.50466 5.62531 0.071128 -0.052083 0.109090
17.65775 4.70581 5.62531 0.071128 0.052083 0.109090
4.62454 3.67884 6.38487 0.075588 -0.276296 -0.229953
18.42499 3.53163 6.38487 0.075588 0.276296 -0.229953
5.13696 2.77402 2.51845 0.122179 0.380583 0.275129
18.93741 4.43645 2.51845 0.122179 -0.380583 0.275129
4.93737 3.34087 4.00720 -0.174593 0.239738 -0.360785
18.73782 3.86960 4.00720 -0.174593 -0.239738 -0.360785
2.27729 4.15181 4.48836 0.347734 0.326152 -0.273406
16.07774 3.05866 4.48836 0.347734 -0.326152 -0.273406
7.43737 2.18486 4.35753 0.019868 -0.146347 0.135975
21.23782 5.02561 4.35753 0.019868 0.146347 0.135975
10.70202 3.15610 6.42942 0.227161 0.034320 -0.250720
24.50247 4.05437 6.42942 0.227161 -0.034320 -0.250720
10.62900 4.14182 5.14710 0.022511 -0.019715 0.021745
24.42945 3.06865 5.14710 0.022511 0.019715 0.021745
2.01257 6.91349 8.27444 0.049916 0.061137 -0.028751
15.81302 0.29698 8.27444 0.049916 -0.061137 -0.028751
10.12989 6.91750 4.82400 -0.048693 -0.028256 0.007243
23.93034 0.29297 4.82400 -0.048693 0.028256 0.007243
12.63783 3.30684 9.11532 -0.015586 0.113727 0.120391
26.43828 3.90363 9.11532 -0.015586 -0.113727 0.120391
1.85787 0.38192 6.85107 0.025268 0.008697 0.163168
15.65832 6.82855 6.85107 0.025268 -0.008697 0.163168
10.28431 0.38579 6.25821 0.045962 0.150788 -0.280946
24.08476 6.82468 6.25821 0.045962 -0.150788 -0.280946
12.78464 3.97883 10.52852 -0.084344 -0.027219 -0.114105
26.58509 3.23164 10.52852 -0.084344 0.027219 -0.114105
0.11635 6.40156 5.72409 -0.149228 -0.037710 0.063737
13.91680 0.80891 5.72409 -0.149228 0.037710 0.063737
12.01515 6.39948 7.38116 0.055120 -0.083692 0.099962
25.81560 0.81099 7.38116 0.055120 0.083692 0.099962
2.63448 2.80100 10.00477 0.097967 0.093939 -0.058669
16.43493 4.40947 10.00477 0.097967 -0.093939 -0.058669
12.99417 1.53936 6.83181 -0.121707 -0.022935 -0.298480
26.79462 5.67111 6.83181 -0.121707 0.022935 -0.298480
5.81725 6.11684 3.20592 -0.039694 0.243601 0.041820
19.61770 1.09363 3.20592 -0.039694 -0.243601 0.041820
6.38321 6.11835 9.92013 -0.570463 -0.303459 0.085837
20.18366 1.09212 9.92013 -0.570463 0.303459 0.085837
8.27965 2.51241 7.48443 -0.057640 0.071727 0.084302
22.08010 4.69806 7.48443 -0.057640 -0.071727 0.084302
5.00666 0.05755 2.45611 -0.056965 0.036313 0.173517
18.80711 7.15292 2.45611 -0.056965 -0.036313 0.173517
7.13632 0.04475 10.63805 -0.047896 0.321163 0.133845
20.93677 7.16572 10.63805 -0.047896 -0.321163 0.133845
7.51821 3.66449 6.73520 0.009678 0.000426 0.078662
21.31866 3.54598 6.73520 0.009678 -0.000426 0.078662
7.63072 6.37714 6.79751 -0.031602 0.128037 0.149115
21.43117 0.83333 6.79751 -0.031602 -0.128037 0.149115
4.51331 6.36828 6.31807 0.107563 0.101382 0.057538
18.31376 0.84219 6.31807 0.107563 -0.101382 0.057538
7.02261 2.79068 10.55433 -0.681266 -2.136341 1.071612
20.82306 4.41979 10.55433 -0.681266 2.136341 1.071612
7.44936 6.94702 8.28327 -0.031280 0.065116 -0.026744
21.24981 0.26345 8.28327 -0.031280 -0.065116 -0.026744
4.69161 6.94926 4.83291 -0.002559 -0.036903 0.019587
18.49206 0.26121 4.83291 -0.002559 0.036903 0.019587
7.20138 3.33818 9.14541 -0.103453 -0.536948 -1.744760
21.00183 3.87229 9.14541 -0.103453 0.536948 -1.744760
4.78779 0.55674 8.77718 0.035350 -0.038992 0.067590
18.58824 6.65373 8.77718 0.035350 0.038992 0.067590
7.36607 0.55292 4.32327 0.018057 0.155224 0.099849
21.16652 6.65755 4.32327 0.018057 -0.155224 0.099849
9.87211 4.17327 8.61345 0.010360 0.153467 0.102826
23.67256 3.03720 8.61345 0.010360 -0.153467 0.102826
2.20180 5.80056 4.45988 0.351267 -0.304480 -0.247087
16.00225 1.40991 4.45988 0.351267 0.304480 -0.247087
9.93945 5.77562 8.64254 -0.009214 -0.155940 0.095729
23.73990 1.43485 8.64254 -0.009214 0.155940 0.095729
4.71475 2.18325 8.74444 0.117263 -0.117344 -0.002398
18.51520 5.02722 8.74444 0.117263 0.117344 -0.002398
13.19479 6.78409 10.69796 -0.151100 0.148111 -0.184500
26.99524 0.42638 10.69796 -0.151100 -0.148111 -0.184500
13.13194 0.53980 9.43655 0.115404 -0.124400 0.025951
26.93239 6.67067 9.43655 0.115404 0.124400 0.025951
15.52916 5.13851 11.11238 0.226103 -0.094208 -0.475350
1.72871 2.07196 11.11238 0.226103 0.094208 -0.475350
11.69248 1.80160 4.46360 -0.052274 -0.067554 0.226030
25.49293 5.40887 4.46360 -0.052274 0.067554 0.226030
3.59448 4.96677 2.39478 0.513394 0.107730 1.022413
17.39493 2.24370 2.39478 0.513394 -0.107730 1.022413
6.09296 1.35729 6.58698 0.166176 -0.003646 0.152026
19.89341 5.85318 6.58698 0.166176 0.003646 0.152026
14.22675 5.40610 8.66913 -0.040155 -0.004730 -0.027608
0.42630 1.80437 8.66913 -0.040155 0.004730 -0.027608
-----------------------------------------------------------------------------------
total drift: 0.001358 0.000000 -0.001291
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1003.2607173664 eV
energy without entropy= -1003.2099096155 energy(sigma->0) = -1003.23531349
d Force = 0.7127273E+00[-0.177E+00, 0.160E+01] d Energy = 0.6307782E+00 0.819E-01
d Force = 0.1773495E+03[ 0.176E+03, 0.179E+03] d Ewald = 0.1773625E+03-0.130E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.630778 1 .order -0.712727 -1.602186 0.176732
(g-gl).g = 0.179E+01 g.g = 0.185E+01 gl.gl = 0.639E+01
g(Force) = 0.185E+01 g(Stress)= 0.000E+00 ortho = 0.634E-01
gamma = 0.28043
trial = 0.85568
opt step = 0.74379 (harmonic = 0.77067) maximal distance =0.09708887
next E = -1003.272456 (d E = -0.64252)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.4162990E-01 (-0.3423840E+00)
number of electron 640.0000009 magnetization
augmentation part 48.4070702 magnetization
free energy = -0.994140363401E+03 energy without entropy= -0.994049667233E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.8360442E+00 (-0.1236860E+01)
number of electron 640.0000009 magnetization
augmentation part 48.7662333 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4868
0.4868
free energy = -0.994976407594E+03 energy without entropy= -0.994976407594E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.5351626E+00 (-0.7330894E-01)
number of electron 640.0000009 magnetization
augmentation part 48.5056135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3054
0.4214 0.1895
free energy = -0.994441244964E+03 energy without entropy= -0.994372447173E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1610166E-01 (-0.1811358E-01)
number of electron 640.0000009 magnetization
augmentation part 48.6849560 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5023
0.6941 0.6941 0.1186
free energy = -0.994425143299E+03 energy without entropy= -0.994425104607E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.2133379E+00 (-0.1537048E-01)
number of electron 640.0000009 magnetization
augmentation part 48.6283104 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7073
1.0178 1.0178 0.6735 0.1200
free energy = -0.994211805449E+03 energy without entropy= -0.994188602599E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.4418843E-01 (-0.4921303E-02)
number of electron 640.0000009 magnetization
augmentation part 48.4780444 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6384
1.0397 1.0397 0.1215 0.5681 0.4228
free energy = -0.994167617015E+03 energy without entropy= -0.994097830483E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.2163622E-01 (-0.1971907E-02)
number of electron 640.0000009 magnetization
augmentation part 48.6232429 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8996
1.6291 1.6291 0.8311 0.8311 0.1216 0.3556
free energy = -0.994145980791E+03 energy without entropy= -0.994119980453E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.2111025E-02 (-0.2012839E-01)
number of electron 640.0000010 magnetization
augmentation part 48.4416559 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7324
1.4367 1.1255 1.1255 0.5398 0.5398 0.1216 0.2382
free energy = -0.994148091816E+03 energy without entropy= -0.994072309705E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.2984101E-01 (-0.6375026E-01)
number of electron 640.0000009 magnetization
augmentation part 48.5539468 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7693
1.6617 1.1734 1.1734 0.6986 0.6986 0.1216 0.3134 0.3134
free energy = -0.994118250802E+03 energy without entropy= -0.994065750027E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.2556593E-02 (-0.2892483E-03)
number of electron 640.0000009 magnetization
augmentation part 48.5412426 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8287
1.8510 1.2395 1.2395 0.9038 0.9038 0.4623 0.4623 0.1216 0.2745
free energy = -0.994120807394E+03 energy without entropy= -0.994064472488E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) : 0.7150286E-02 (-0.5528748E-03)
number of electron 640.0000009 magnetization
augmentation part 48.5770097 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8506
2.0979 1.2375 1.2375 1.0368 1.0368 0.1216 0.4961 0.4961 0.4712 0.2744
free energy = -0.994113657108E+03 energy without entropy= -0.994067808307E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.3391319E-02 (-0.8501368E-03)
number of electron 640.0000009 magnetization
augmentation part 48.5564678 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7825
2.1015 1.2217 1.2217 1.0042 1.0042 0.5268 0.4900 0.4900 0.1216 0.2740
0.1520
free energy = -0.994110265789E+03 energy without entropy= -0.994055688831E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1631951E-03 (-0.2286245E-04)
number of electron 640.0000009 magnetization
augmentation part 48.5579190 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7671
2.0945 1.2256 1.2256 1.0044 1.0044 0.5715 0.5223 0.4866 0.4866 0.1216
0.2736 0.1879
free energy = -0.994110428985E+03 energy without entropy= -0.994056304690E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.4550798E-03 (-0.6831287E-04)
number of electron 640.0000009 magnetization
augmentation part 48.5689410 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8060
2.0830 1.2315 1.2315 0.8638 0.8638 0.9831 0.9831 0.6215 0.4768 0.4768
0.1216 0.2771 0.2653
free energy = -0.994110884064E+03 energy without entropy= -0.994061022532E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.3613822E-03 (-0.4318211E-04)
number of electron 640.0000009 magnetization
augmentation part 48.5702562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9114
2.4243 1.3038 1.3038 1.2602 1.2602 1.0235 1.0235 0.7714 0.7714 0.4696
0.4696 0.1216 0.2703 0.2859
free energy = -0.994111245447E+03 energy without entropy= -0.994062073157E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.4123159E-03 (-0.1427973E-03)
number of electron 640.0000009 magnetization
augmentation part 48.5774573 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9027
2.5642 1.3696 1.3696 1.2004 1.2004 0.9605 0.9605 0.8748 0.8748 0.1216
0.5567 0.4659 0.4659 0.2703 0.2851
free energy = -0.994110833131E+03 energy without entropy= -0.994063643383E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.3833902E-03 (-0.1624033E-04)
number of electron 640.0000009 magnetization
augmentation part 48.5707108 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8795
2.6499 1.4190 1.4190 1.2059 1.2059 0.9379 0.9379 0.8804 0.8804 0.1216
0.4764 0.4764 0.4526 0.4526 0.2704 0.2863
free energy = -0.994110449740E+03 energy without entropy= -0.994060420150E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1118882E-03 (-0.4934650E-05)
number of electron 640.0000009 magnetization
augmentation part 48.5672951 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9270
2.5818 1.4708 1.4708 1.0131 1.0131 1.1675 1.1675 1.0117 1.0117 0.7902
0.7902 0.1216 0.6585 0.4672 0.4672 0.2854 0.2703
free energy = -0.994110337852E+03 energy without entropy= -0.994058950390E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.9610714E-04 (-0.2288238E-04)
number of electron 640.0000009 magnetization
augmentation part 48.5667639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0028
2.5486 2.5486 1.1410 1.1410 1.3742 1.3742 1.1318 1.1318 0.9026 0.9026
0.9066 0.1216 0.6673 0.6673 0.4673 0.4673 0.2703 0.2855
free energy = -0.994110433959E+03 energy without entropy= -0.994058970319E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2017266E-03 (-0.1827793E-03)
number of electron 640.0000009 magnetization
augmentation part 48.5593184 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9875
2.8975 2.3467 1.1453 1.1453 1.1264 1.1264 1.1835 1.1835 1.0771 1.0771
0.1216 0.7199 0.7199 0.7008 0.7008 0.4674 0.4674 0.2703 0.2854
free energy = -0.994110232233E+03 energy without entropy= -0.994055785495E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.1127028E-04 (-0.1917068E-04)
number of electron 640.0000009 magnetization
augmentation part 48.5601952 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0233
3.5075 2.3134 1.1353 1.1353 1.4164 1.4164 1.1474 1.1474 0.9130 0.9130
0.7510 0.7937 0.7937 0.7351 0.7351 0.1216 0.4674 0.4674 0.2703 0.2854
free energy = -0.994110243503E+03 energy without entropy= -0.994056133790E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.4468951E-05 (-0.5522235E-05)
number of electron 640.0000009 magnetization
augmentation part 48.5601952 magnetization
free energy = -0.994110247972E+03 energy without entropy= -0.994055849351E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -98.1914 2 -98.1914 3 -98.9020 4 -98.9020 5 -97.2553
6 -97.2553 7 -97.3687 8 -97.3687 9 -78.6896 10 -78.6896
11 -77.6950 12 -77.6950 13 -77.7943 14 -77.7943 15 -77.8262
16 -77.8262 17 -79.4620 18 -79.4620 19 -77.8138 20 -77.8138
21 -79.4388 22 -79.4388 23 -79.3251 24 -79.3251 25 -78.7800
26 -78.7800 27 -80.9887 28 -80.9887 29 -80.2610 30 -80.2610
31 -76.9005 32 -76.9005 33 -77.9290 34 -77.9290 35 -77.1231
36 -77.1231 37 -78.2497 38 -78.2497 39 -76.5134 40 -76.5134
41 -77.0202 42 -77.0202 43 -78.5620 44 -78.5620 45 -77.0604
46 -77.0604 47 -76.9844 48 -76.9844 49 -78.6711 50 -78.6711
51 -77.0846 52 -77.0846 53 -77.0777 54 -77.0777 55 -77.9795
56 -77.9795 57 -77.6925 58 -77.6925 59 -77.8336 60 -77.8336
61 -78.0392 62 -78.0392 63 -78.2277 64 -78.2277 65 -77.8680
66 -77.8680 67 -78.4131 68 -78.4131 69 -81.2880 70 -81.2880
71 -76.6126 72 -76.6126 73 -77.7447 74 -77.7447 75 -77.3287
76 -77.3287 77 -78.3427 78 -78.3427 79 -76.4637 80 -76.4637
81 -77.5644 82 -77.5644 83 -78.4319 84 -78.4319 85 -76.2714
86 -76.2714 87 -78.2713 88 -78.2713 89 -43.7585 90 -43.7585
91 -41.6092 92 -41.6092 93 -42.4323 94 -42.4323 95 -40.9479
96 -40.9479 97 -42.2947 98 -42.2947 99 -43.7406 100 -43.7406
101 -42.3047 102 -42.3047 103 -43.5648 104 -43.5648 105 -41.6250
106 -41.6250 107 -42.2182 108 -42.2182 109 -41.1526 110 -41.1526
111 -44.9217 112 -44.9217 113 -43.1147 114 -43.1147 115 -43.0779
116 -43.0779 117 -41.7360 118 -41.7360 119 -41.0849 120 -41.0849
121 -41.4477 122 -41.4477 123 -40.8058 124 -40.8058 125 -41.2822
126 -41.2822 127 -40.8804 128 -40.8804 129 -41.5192 130 -41.5192
131 -40.9715 132 -40.9715 133 -42.2740 134 -42.2740 135 -41.9690
136 -41.9690 137 -41.2071 138 -41.2071 139 -41.4698 140 -41.4698
141 -41.3071 142 -41.3071 143 -43.1458 144 -43.1458 145 -40.2521
146 -40.2521 147 -41.0230 148 -41.0230 149 -45.2324 150 -45.2324
151 -40.9567 152 -40.9567 153 -41.0794 154 -41.0794 155 -40.8565
156 -40.8565 157 -41.2264 158 -41.2264 159 -41.2737 160 -41.2737
161 -40.3846 162 -40.3846 163 -42.5820 164 -42.5820 165 -40.5656
166 -40.5656 167 -40.9630 168 -40.9630 169 -41.8161 170 -41.8161
171 -39.9778 172 -39.9778 173 -42.9398 174 -42.9398 175 -39.8776
176 -39.8776 177 -40.9018 178 -40.9018 179 -42.4695 180 -42.4695
181 -41.0935 182 -41.0935 183 -42.5949 184 -42.5949 185 -42.3280
186 -42.3280 187 -46.3750 188 -46.3750 189 -41.7937 190 -41.7937
191 -41.6803 192 -41.6803
E-fermi : -2.9795 XC(G=0): -3.6539 alpha+bet : -2.5444
Fermi energy: -2.9795361690
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.1272 2.00000
2 -27.1272 2.00000
3 -26.3919 2.00000
4 -26.3919 2.00000
5 -25.7155 2.00000
6 -25.7155 2.00000
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11 -25.3664 2.00000
12 -25.3664 2.00000
13 -24.5704 2.00000
14 -24.5704 2.00000
15 -24.1946 2.00000
16 -24.1946 2.00000
17 -24.0236 2.00000
18 -24.0236 2.00000
19 -23.8874 2.00000
20 -23.8874 2.00000
21 -23.3481 2.00000
22 -23.3480 2.00000
23 -23.1710 2.00000
24 -23.1701 2.00000
25 -23.0675 2.00000
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27 -23.0313 2.00000
28 -23.0293 2.00000
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116 -10.8335 2.00000
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160 -8.8299 2.00000
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211 -6.7024 2.00000
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214 -6.6732 2.00000
215 -6.6616 2.00000
216 -6.6483 2.00000
217 -6.5954 2.00000
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219 -6.5052 2.00000
220 -6.4929 2.00000
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224 -6.2990 2.00000
225 -6.2269 2.00000
226 -6.2250 2.00000
227 -6.1643 2.00000
228 -6.1591 2.00000
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230 -6.0348 2.00000
231 -5.9659 2.00000
232 -5.9643 2.00000
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235 -5.8189 2.00000
236 -5.8187 2.00000
237 -5.7690 2.00000
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239 -5.7064 2.00000
240 -5.6815 2.00000
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242 -5.6192 2.00000
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244 -5.5906 2.00000
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250 -5.3609 2.00000
251 -5.3377 2.00000
252 -5.3258 2.00000
253 -5.3018 2.00000
254 -5.2950 2.00000
255 -5.2541 2.00000
256 -5.2532 2.00000
257 -5.2206 2.00000
258 -5.2161 2.00000
259 -5.1848 2.00000
260 -5.1825 2.00000
261 -5.1648 2.00000
262 -5.1612 2.00000
263 -5.1341 2.00000
264 -5.1099 2.00000
265 -5.0937 2.00000
266 -5.0899 2.00000
267 -5.0601 2.00000
268 -5.0569 2.00000
269 -5.0105 2.00000
270 -5.0027 2.00000
271 -4.9778 2.00000
272 -4.9628 2.00000
273 -4.9298 2.00000
274 -4.9266 2.00000
275 -4.8550 2.00000
276 -4.8488 2.00000
277 -4.8297 2.00000
278 -4.8274 2.00000
279 -4.7755 2.00000
280 -4.7723 2.00000
281 -4.7580 2.00000
282 -4.7521 2.00000
283 -4.7230 2.00000
284 -4.7118 2.00000
285 -4.6058 2.00000
286 -4.6011 2.00000
287 -4.5883 2.00000
288 -4.5752 2.00000
289 -4.4674 2.00000
290 -4.4656 2.00000
291 -4.3536 2.00000
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294 -4.3084 2.00000
295 -4.2968 2.00000
296 -4.2754 2.00000
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298 -4.2167 2.00000
299 -4.1360 2.00000
300 -4.1356 2.00000
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302 -4.0307 2.00000
303 -3.5617 2.00000
304 -3.5565 2.00000
305 -3.5290 2.00000
306 -3.5267 2.00000
307 -3.4239 2.00000
308 -3.4214 2.00000
309 -3.3652 2.00000
310 -3.3651 2.00000
311 -3.2636 2.00000
312 -3.2634 2.00000
313 -3.2339 2.00000
314 -3.2324 2.00000
315 -3.2045 2.00000
316 -3.2028 2.00000
317 -3.0459 1.93949
318 -3.0446 1.93446
319 -3.0258 1.80953
320 -3.0257 1.80824
321 -2.9711 0.81050
322 -2.9688 0.76114
323 -0.6984 0.00000
324 -0.6500 0.00000
325 -0.2931 0.00000
326 -0.2199 0.00000
327 0.5174 0.00000
328 0.5909 0.00000
329 0.6834 0.00000
330 0.6849 0.00000
331 0.9020 0.00000
332 0.9188 0.00000
333 1.1471 0.00000
334 1.1756 0.00000
335 1.3279 0.00000
336 1.6074 0.00000
337 1.6812 0.00000
338 1.6871 0.00000
339 1.8397 0.00000
340 1.9451 0.00000
341 2.0276 0.00000
342 2.0681 0.00000
343 2.1105 0.00000
344 2.1390 0.00000
345 2.1935 0.00000
346 2.2743 0.00000
347 2.3582 0.00000
348 2.3910 0.00000
349 2.4478 0.00000
350 2.4958 0.00000
351 2.5572 0.00000
352 2.6921 0.00000
353 2.7316 0.00000
354 2.7804 0.00000
355 2.7934 0.00000
356 2.9126 0.00000
357 2.9340 0.00000
358 2.9644 0.00000
359 3.0049 0.00000
360 3.0250 0.00000
361 3.0880 0.00000
362 3.1765 0.00000
363 3.1826 0.00000
364 3.2742 0.00000
365 3.2899 0.00000
366 3.3698 0.00000
367 3.4010 0.00000
368 3.4400 0.00000
369 3.5157 0.00000
370 3.5437 0.00000
371 3.5589 0.00000
372 3.5945 0.00000
373 3.6238 0.00000
374 3.6360 0.00000
375 3.7124 0.00000
376 3.7544 0.00000
377 3.7553 0.00000
378 3.7679 0.00000
379 3.8297 0.00000
380 3.8461 0.00000
381 3.9102 0.00000
382 3.9355 0.00000
383 3.9892 0.00000
384 3.9980 0.00000
385 4.0681 0.00000
386 4.0737 0.00000
387 4.0989 0.00000
388 4.1121 0.00000
389 4.1254 0.00000
390 4.1455 0.00000
391 4.1675 0.00000
392 4.2422 0.00000
393 4.2499 0.00000
394 4.3121 0.00000
395 4.3180 0.00000
396 4.3886 0.00000
397 4.4044 0.00000
398 4.4060 0.00000
399 4.4291 0.00000
400 4.4325 0.00000
401 4.4867 0.00000
402 4.4921 0.00000
403 4.5190 0.00000
404 4.5430 0.00000
405 4.5581 0.00000
406 4.5666 0.00000
407 4.6321 0.00000
408 4.6332 0.00000
409 4.6489 0.00000
410 4.6536 0.00000
411 4.6953 0.00000
412 4.7168 0.00000
413 4.7212 0.00000
414 4.7346 0.00000
415 4.8021 0.00000
416 4.8143 0.00000
417 4.8404 0.00000
418 4.8521 0.00000
419 4.9094 0.00000
420 4.9127 0.00000
421 4.9694 0.00000
422 4.9788 0.00000
423 4.9989 0.00000
424 5.0102 0.00000
425 5.0259 0.00000
426 5.0519 0.00000
427 5.0763 0.00000
428 5.0790 0.00000
429 5.1143 0.00000
430 5.1385 0.00000
431 5.1493 0.00000
432 5.1501 0.00000
433 5.1771 0.00000
434 5.1859 0.00000
435 5.2071 0.00000
436 5.2077 0.00000
437 5.2563 0.00000
438 5.2607 0.00000
439 5.2854 0.00000
440 5.2885 0.00000
441 5.3339 0.00000
442 5.3345 0.00000
443 5.3436 0.00000
444 5.3567 0.00000
445 5.3760 0.00000
446 5.3950 0.00000
447 5.4248 0.00000
448 5.4614 0.00000
k-point 2 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -27.1249 2.00000
2 -27.1249 2.00000
3 -26.3903 2.00000
4 -26.3903 2.00000
5 -25.7133 2.00000
6 -25.7133 2.00000
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15 -24.1727 2.00000
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102434
Edisp (eV): -9.15877
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 135475.24865137864.38276************ 0.00000 0.00000 -547.90191
Hartree146941.59637147657.43890************ -0.00000 -0.00000 -132.95833
E(xc) -2944.30777 -2933.56152 -2935.06989 -0.00000 0.00000 -2.39264
Local ************************277586.90765 -0.00000 0.00000 542.49723
n-local -1701.92873 -1692.91549 -1679.89772 -0.00000 0.00000 -1.06480
augment 446.91541 417.38116 408.79015 0.00000 -0.00000 8.90782
Kinetic 12592.50678 12132.51383 12015.13331 0.00000 0.00000 128.83337
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.54052 -12.75947 -10.01610 -0.00000 0.00000 -0.16181
-------------------------------------------------------------------------------------
Total -13.21581 -15.34284 -22.57372 0.00000 0.00000 -4.24108
in kB -4.62583 -5.37034 -7.90131 0.00000 0.00000 -1.48447
external pressure = -5.97 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.273E+02 0.410E+02 -.122E+03 -.303E+02 -.477E+02 0.125E+03 0.295E+01 0.662E+01 -.304E+01 0.258E-02 0.628E-03 0.331E-02
0.273E+02 -.410E+02 -.122E+03 -.303E+02 0.477E+02 0.125E+03 0.295E+01 -.662E+01 -.304E+01 0.258E-02 -.628E-03 0.331E-02
-.308E+02 0.408E+02 0.116E+03 0.341E+02 -.472E+02 -.119E+03 -.319E+01 0.653E+01 0.263E+01 0.194E-02 0.937E-04 0.483E-02
-.308E+02 -.408E+02 0.116E+03 0.341E+02 0.472E+02 -.119E+03 -.319E+01 -.653E+01 0.263E+01 0.194E-02 -.937E-04 0.483E-02
-.288E+02 0.405E+02 -.677E+02 0.319E+02 -.471E+02 0.650E+02 -.314E+01 0.677E+01 0.282E+01 -.556E-02 0.207E-02 0.568E-02
-.288E+02 -.405E+02 -.677E+02 0.319E+02 0.471E+02 0.650E+02 -.314E+01 -.677E+01 0.282E+01 -.556E-02 -.207E-02 0.568E-02
0.259E+02 -.351E+02 0.653E+02 -.286E+02 0.404E+02 -.628E+02 0.310E+01 -.557E+01 -.274E+01 -.172E-02 0.125E-02 0.790E-02
0.259E+02 0.351E+02 0.653E+02 -.286E+02 -.404E+02 -.628E+02 0.310E+01 0.557E+01 -.274E+01 -.172E-02 -.125E-02 0.790E-02
-.285E+02 -.399E+02 -.720E+02 0.322E+02 0.463E+02 0.695E+02 -.365E+01 -.653E+01 0.255E+01 -.409E-02 -.377E-02 0.440E-02
-.285E+02 0.399E+02 -.720E+02 0.322E+02 -.463E+02 0.695E+02 -.365E+01 0.653E+01 0.255E+01 -.409E-02 0.377E-02 0.440E-02
0.257E+02 -.390E+02 -.116E+03 -.291E+02 0.452E+02 0.118E+03 0.344E+01 -.633E+01 -.270E+01 0.405E-02 0.201E-02 0.444E-02
0.257E+02 0.390E+02 -.116E+03 -.291E+02 -.452E+02 0.118E+03 0.344E+01 0.633E+01 -.270E+01 0.405E-02 -.201E-02 0.444E-02
0.376E+02 0.150E+02 -.222E+03 -.416E+02 -.167E+02 0.229E+03 0.380E+01 0.185E+01 -.725E+01 -.908E-03 -.139E-04 -.659E-04
0.376E+02 -.150E+02 -.222E+03 -.416E+02 0.167E+02 0.229E+03 0.380E+01 -.185E+01 -.725E+01 -.908E-03 0.139E-04 -.659E-04
0.166E+02 -.436E+02 -.103E+03 -.200E+02 0.488E+02 0.100E+03 0.342E+01 -.533E+01 0.309E+01 -.107E-02 -.171E-04 0.154E-02
0.166E+02 0.436E+02 -.103E+03 -.200E+02 -.488E+02 0.100E+03 0.342E+01 0.533E+01 0.309E+01 -.107E-02 0.171E-04 0.154E-02
0.705E+01 -.128E+02 -.232E+03 -.794E+01 0.140E+02 0.240E+03 0.113E+01 -.129E+01 -.809E+01 0.685E-03 -.194E-03 -.579E-03
0.705E+01 0.128E+02 -.232E+03 -.794E+01 -.140E+02 0.240E+03 0.113E+01 0.129E+01 -.809E+01 0.685E-03 0.194E-03 -.579E-03
-.256E+01 -.227E+01 0.177E+03 0.194E+01 0.221E+01 -.175E+03 0.536E+00 0.154E-02 -.126E+01 -.289E-02 -.363E-04 0.768E-02
-.256E+01 0.227E+01 0.177E+03 0.194E+01 -.221E+01 -.175E+03 0.536E+00 -.154E-02 -.126E+01 -.289E-02 0.363E-04 0.768E-02
0.300E+02 -.103E+01 0.338E+03 -.281E+02 0.807E+00 -.333E+03 -.138E+01 0.319E+00 -.479E+01 0.287E-03 -.168E-03 0.541E-02
0.300E+02 0.103E+01 0.338E+03 -.281E+02 -.807E+00 -.333E+03 -.138E+01 -.319E+00 -.479E+01 0.287E-03 0.168E-03 0.541E-02
0.910E+00 -.197E+01 -.240E+01 -.238E+00 0.143E+01 0.352E+01 -.491E+00 0.540E+00 -.933E+00 0.341E-02 0.108E-02 0.127E-01
0.910E+00 0.197E+01 -.240E+01 -.238E+00 -.143E+01 0.352E+01 -.491E+00 -.540E+00 -.933E+00 0.341E-02 -.108E-02 0.127E-01
0.260E+01 0.206E+01 -.180E+03 -.261E+01 -.210E+01 0.179E+03 -.322E-01 0.268E-01 0.408E+00 -.892E-03 -.135E-03 0.490E-02
0.260E+01 -.206E+01 -.180E+03 -.261E+01 0.210E+01 0.179E+03 -.322E-01 -.268E-01 0.408E+00 -.892E-03 0.135E-03 0.490E-02
-----------------------------------------------------------------------------------------------
0.223E+02 0.292E-10 0.176E+03 -.906E-13 -.338E-12 0.165E-11 -.224E+02 0.000E+00 -.179E+03 0.899E-01 0.111E-11 0.268E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.29070 5.01873 4.34024 -0.537596 -0.090914 -0.386158
22.09115 2.19174 4.34024 -0.537596 0.090914 -0.386158
1.36025 1.41502 4.43729 -0.241077 0.093231 -0.569400
15.16070 5.79545 4.43729 -0.241077 -0.093231 -0.569400
10.76612 1.41599 8.66078 0.576030 0.072824 0.318367
24.56657 5.79448 8.66078 0.576030 -0.072824 0.318367
3.85505 5.02240 8.78373 0.142760 0.220310 -0.901637
17.65550 2.18807 8.78373 0.142760 -0.220310 -0.901637
2.11491 2.49021 5.17532 -0.058695 0.026501 -0.245372
15.91536 4.72026 5.17532 -0.058695 -0.026501 -0.245372
7.86846 4.98156 5.75929 -0.071869 -0.000675 -0.213551
21.66891 2.22891 5.75929 -0.071869 0.000675 -0.213551
9.74197 5.34226 4.23369 -0.134767 0.127257 -0.145886
23.54242 1.86821 4.23369 -0.134767 -0.127257 -0.145886
8.04498 3.68354 3.68043 0.159088 0.183122 -0.020189
21.84543 3.52693 3.68043 0.159088 -0.183122 -0.020189
26.09845 6.99244 3.22625 0.131843 0.043547 -0.155265
12.29800 0.21803 3.22625 0.131843 -0.043547 -0.155265
1.00422 3.39377 7.53000 0.126172 0.184371 -0.008094
14.80467 3.81670 7.53000 0.126172 -0.184371 -0.008094
26.93256 4.18436 3.50602 0.205648 -0.163416 -0.123553
13.13211 3.02611 3.50602 0.205648 0.163416 -0.123553
10.29420 2.20781 2.93378 0.029903 0.121620 -0.424830
24.09465 5.00266 2.93378 0.029903 -0.121620 -0.424830
4.77274 2.86826 5.74571 -0.128285 0.724419 -0.156158
18.57319 4.34221 5.74571 -0.128285 -0.724419 -0.156158
4.85298 3.57960 2.99237 0.033866 -0.774171 0.497291
18.65343 3.63087 2.99237 0.033866 0.774171 0.497291
2.66983 4.98539 4.05946 -1.223057 0.048536 0.602192
16.47028 2.22508 4.05946 -1.223057 -0.048536 0.602192
4.62056 6.09150 9.45970 -0.245954 -0.177492 -0.148454
18.42101 1.11897 9.45970 -0.245954 0.177492 -0.148454
7.48182 6.09126 3.60604 -0.194704 -0.364959 0.024387
21.28227 1.11921 3.60604 -0.194704 0.364959 0.024387
10.03248 2.47820 7.88111 0.108795 -0.106044 -0.120245
23.83293 4.73227 7.88111 0.108795 0.106044 -0.120245
1.76461 1.37395 3.01575 0.061305 -0.054975 0.210145
15.56506 5.83652 3.01575 0.061305 0.054975 0.210145
10.39082 1.37421 10.06805 0.176249 -0.029580 -0.639205
24.19127 5.83626 10.06805 0.176249 0.029580 -0.639205
4.26928 4.97755 7.29210 -0.116699 -0.163917 0.470164
18.06973 2.23292 7.29210 -0.116699 0.163917 0.470164
27.47479 1.73710 4.55422 0.387028 -0.110769 -0.223411
13.67434 5.47337 4.55422 0.387028 0.110769 -0.223411
12.28672 1.73689 8.51717 -0.407104 -0.082705 0.068732
26.08717 5.47358 8.51717 -0.407104 0.082705 0.068732
2.38531 5.33795 8.83447 -0.001460 -0.038729 -0.144914
16.18576 1.87252 8.83447 -0.001460 0.038729 -0.144914
1.59229 0.08707 5.10442 0.066809 0.013853 -0.203150
15.39274 7.12340 5.10442 0.066809 -0.013853 -0.203150
10.56583 0.09812 7.95149 0.140653 0.133414 -0.222434
24.36628 7.11235 7.95149 0.140653 -0.133414 -0.222434
4.08410 3.68636 9.39182 -0.205122 -0.133987 0.011969
17.88455 3.52411 9.39182 -0.205122 0.133987 0.011969
11.13605 3.39057 5.54983 -0.303537 0.059202 0.351945
24.93650 3.81990 5.54983 -0.303537 -0.059202 0.351945
1.82458 0.57439 7.81344 0.028055 -0.221503 0.050314
15.62503 6.63608 7.81344 0.028055 0.221503 0.050314
10.31827 0.57303 5.26960 -0.066360 -0.229338 0.402874
24.11872 6.63744 5.26960 -0.066360 0.229338 0.402874
12.82986 4.18387 9.58148 0.015112 -0.316583 -0.020738
26.63031 3.02660 9.58148 0.015112 0.316583 -0.020738
26.94578 5.80535 5.84875 0.118536 -0.030490 0.375862
13.14533 1.40512 5.84875 0.118536 0.030490 0.375862
12.80259 5.81213 7.23334 -0.109922 0.172685 -0.071849
26.60304 1.39834 7.23334 -0.109922 -0.172685 -0.071849
1.84863 2.20786 10.15420 -0.011116 0.077750 0.356325
15.64908 5.00261 10.15420 -0.011116 -0.077750 0.356325
4.84486 6.44968 2.95665 0.882830 -0.455157 -0.464739
18.64531 0.76079 2.95665 0.882830 0.455157 -0.464739
7.26968 6.49145 10.06543 0.563762 0.216996 -0.448407
21.07013 0.71902 10.06543 0.563762 -0.216996 -0.448407
7.36393 2.85180 7.28663 0.102183 -0.136559 -0.255108
21.16438 4.35867 7.28663 0.102183 0.136559 -0.255108
7.38122 7.18424 7.31151 0.068231 -0.250331 0.147120
21.18167 0.02623 7.31151 0.068231 0.250331 0.147120
4.74814 7.18446 5.77054 -0.134651 -0.148722 0.415107
18.54859 0.02601 5.77054 -0.134651 0.148722 0.415107
7.25011 3.54808 10.06617 0.547396 2.232137 0.684237
21.05056 3.66239 10.06617 0.547396 -2.232137 0.684237
5.17781 1.37849 8.38872 -0.280272 0.138966 0.017959
18.97826 5.83198 8.38872 -0.280272 -0.138966 0.017959
6.93938 1.38063 4.67126 -0.074090 -0.020508 -0.432626
20.73983 5.82984 4.67126 -0.074090 0.020508 -0.432626
9.45670 4.98539 8.98267 0.004704 0.018605 -0.198411
23.25715 2.22508 8.98267 0.004704 -0.018605 -0.198411
13.64801 6.99030 9.86377 -0.205013 0.250982 0.045195
27.44846 0.22017 9.86377 -0.205013 -0.250982 0.045195
26.54201 6.78361 2.38860 0.121694 0.203780 0.159521
12.74156 0.42686 2.38860 0.121694 -0.203780 0.159521
1.43934 3.16072 6.67871 -0.013890 0.037395 0.163146
15.23979 4.04975 6.67871 -0.013890 -0.037395 0.163146
26.60325 0.53607 3.65692 -0.062201 -0.056221 -0.008645
12.80280 6.67440 3.65692 -0.062201 0.056221 -0.008645
1.51476 4.14469 7.95422 -0.005874 -0.043024 0.049353
15.31521 3.06578 7.95422 -0.005874 0.043024 0.049353
27.09572 3.30889 3.98119 -0.039063 0.112453 -0.113753
13.29527 3.90158 3.98119 -0.039063 -0.112453 -0.113753
26.94469 3.97491 2.55838 -0.109488 -0.150642 0.135782
13.14424 3.23556 2.55838 -0.109488 0.150642 0.135782
9.50690 2.80236 3.09110 -0.024698 0.053944 0.074044
23.30735 4.40811 3.09110 -0.024698 -0.053944 0.074044
24.21306 5.13872 1.97592 -0.248307 -0.100864 0.390220
10.41261 2.07175 1.97592 -0.248307 0.100864 0.390220
26.73476 1.53869 6.27112 -0.047204 0.012071 0.141176
12.93431 5.67178 6.27112 -0.047204 -0.012071 0.141176
3.85788 2.50521 5.62411 0.041648 -0.059797 0.117725
17.65833 4.70526 5.62411 0.041648 0.059797 0.117725
4.62472 3.67731 6.38281 0.064766 -0.230618 -0.170943
18.42517 3.53316 6.38281 0.064766 0.230618 -0.170943
5.13474 2.77524 2.51751 0.160088 0.279085 0.236825
18.93519 4.43523 2.51751 0.160088 -0.279085 0.236825
4.93769 3.34071 4.00583 -0.158812 0.223273 -0.328419
18.73814 3.86976 4.00583 -0.158812 -0.223273 -0.328419
2.27685 4.15322 4.48784 0.322471 0.273497 -0.234532
16.07730 3.05725 4.48784 0.322471 -0.273497 -0.234532
7.43632 2.18391 4.35687 0.036081 -0.113414 0.132782
21.23677 5.02656 4.35687 0.036081 0.113414 0.132782
10.70183 3.15660 6.42868 0.210023 0.022295 -0.218082
24.50228 4.05387 6.42868 0.210023 -0.022295 -0.218082
10.62932 4.14142 5.14700 0.015620 -0.011514 0.021166
24.42977 3.06905 5.14700 0.015620 0.011514 0.021166
2.01175 6.91430 8.27418 0.056526 0.045991 -0.024197
15.81220 0.29617 8.27418 0.056526 -0.045991 -0.024197
10.13053 6.91803 4.82369 -0.053002 -0.030496 0.012866
23.93098 0.29244 4.82369 -0.053002 0.030496 0.012866
12.63857 3.30770 9.11469 -0.025616 0.092825 0.122695
26.43902 3.90277 9.11469 -0.025616 -0.092825 0.122695
1.85774 0.38200 6.85057 0.024307 0.005523 0.147057
15.65819 6.82847 6.85057 0.024307 -0.005523 0.147057
10.28422 0.38534 6.25737 0.043073 0.143733 -0.238603
24.08467 6.82513 6.25737 0.043073 -0.143733 -0.238603
12.78553 3.97997 10.52818 -0.091018 -0.050886 -0.061730
26.58598 3.23050 10.52818 -0.091018 0.050886 -0.061730
0.11616 6.40105 5.72355 -0.125539 -0.021901 0.065047
13.91661 0.80942 5.72355 -0.125539 0.021901 0.065047
12.01599 6.39939 7.38034 0.038806 -0.075148 0.102041
25.81644 0.81108 7.38034 0.038806 0.075148 0.102041
2.63414 2.80062 10.00503 0.071150 0.073650 -0.052248
16.43459 4.40985 10.00503 0.071150 -0.073650 -0.052248
12.99535 1.53913 6.83135 -0.128658 -0.017578 -0.263931
26.79580 5.67134 6.83135 -0.128658 0.017578 -0.263931
5.81330 6.11616 3.20428 0.004611 0.243716 0.063221
19.61375 1.09431 3.20428 0.004611 -0.243716 0.063221
6.38173 6.11786 9.91832 -0.458442 -0.247606 0.108010
20.18218 1.09261 9.91832 -0.458442 0.247606 0.108010
8.27964 2.51204 7.48381 -0.047821 0.068979 0.084835
22.08009 4.69843 7.48381 -0.047821 -0.068979 0.084835
5.00622 0.05614 2.45520 -0.032854 0.101541 0.140712
18.80667 7.15433 2.45520 -0.032854 -0.101541 0.140712
7.13650 0.04478 10.63875 -0.051749 0.310988 0.127299
20.93695 7.16569 10.63875 -0.051749 -0.310988 0.127299
7.51778 3.66416 6.73455 0.016682 0.008886 0.077859
21.31823 3.54631 6.73455 0.016682 -0.008886 0.077859
7.63046 6.37752 6.79703 -0.021987 0.101807 0.136107
21.43091 0.83295 6.79703 -0.021987 -0.101807 0.136107
4.51312 6.36925 6.31634 0.099901 0.077593 0.077233
18.31357 0.84122 6.31634 0.099901 -0.077593 0.077233
7.02262 2.78944 10.55771 -0.605558 -1.881261 0.897924
20.82307 4.42103 10.55771 -0.605558 1.881261 0.897924
7.44931 6.94692 8.28272 -0.026874 0.062968 -0.027209
21.24976 0.26355 8.28272 -0.026874 -0.062968 -0.027209
4.69172 6.94928 4.83223 -0.005695 -0.038098 0.008605
18.49217 0.26119 4.83223 -0.005695 0.038098 0.008605
7.20131 3.33839 9.14084 -0.091570 -0.475028 -1.433241
21.00176 3.87208 9.14084 -0.091570 0.475028 -1.433241
4.78736 0.55721 8.77670 0.041875 -0.034558 0.063840
18.58781 6.65326 8.77670 0.041875 0.034558 0.063840
7.36507 0.55393 4.32293 0.033680 0.120105 0.095368
21.16552 6.65654 4.32293 0.033680 -0.120105 0.095368
9.87131 4.17299 8.61321 0.025860 0.130893 0.092388
23.67176 3.03748 8.61321 0.025860 -0.130893 0.092388
2.20185 5.79871 4.45906 0.317774 -0.245902 -0.205221
16.00230 1.41176 4.45906 0.317774 0.245902 -0.205221
9.93898 5.77587 8.64254 0.008013 -0.130245 0.085932
23.73943 1.43460 8.64254 0.008013 0.130245 0.085932
4.71461 2.18243 8.74404 0.106827 -0.090601 0.003532
18.51506 5.02804 8.74404 0.106827 0.090601 0.003532
13.19705 6.78261 10.69801 -0.186444 0.149342 -0.137143
26.99750 0.42786 10.69801 -0.186444 -0.149342 -0.137143
13.13271 0.53935 9.43636 0.092914 -0.109739 0.030531
26.93316 6.67112 9.43636 0.092914 0.109739 0.030531
15.52785 5.13869 11.11133 0.217243 -0.080721 -0.368455
1.72740 2.07178 11.11133 0.217243 0.080721 -0.368455
11.69478 1.80174 4.45733 -0.085880 -0.062039 0.308359
25.49523 5.40873 4.45733 -0.085880 0.062039 0.308359
3.59087 4.96667 2.38017 0.499430 0.094877 1.164888
17.39132 2.24380 2.38017 0.499430 -0.094877 1.164888
6.09068 1.35768 6.58292 0.186879 -0.009423 0.202444
19.89113 5.85279 6.58292 0.186879 0.009423 0.202444
14.22665 5.40626 8.67127 -0.035309 -0.006699 -0.060578
0.42620 1.80421 8.67127 -0.035309 0.006699 -0.060578
-----------------------------------------------------------------------------------
total drift: -0.002745 0.000000 -0.012464
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1003.2690150867 eV
energy without entropy= -1003.2146164656 energy(sigma->0) = -1003.24181578
d Force = 0.8691768E-02[-0.573E-02, 0.231E-01] d Energy = 0.8297720E-02 0.394E-03
d Force =-0.2302696E+02[-0.231E+02,-0.230E+02] d Ewald =-0.2302698E+02 0.197E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.5200967E+00 (-0.5728159E+01)
number of electron 640.0000018 magnetization
augmentation part 48.5900180 magnetization
free energy = -0.994630340230E+03 energy without entropy= -0.994598491161E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1134398E+01 (-0.2974028E+00)
number of electron 640.0000016 magnetization
augmentation part 47.9516194 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0785
0.0785
free energy = -0.995764738007E+03 energy without entropy= -0.995764625621E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) : 0.1017005E+01 (-0.1937281E-01)
number of electron 640.0000018 magnetization
augmentation part 48.6581218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3462
0.6231 0.0693
free energy = -0.994747733449E+03 energy without entropy= -0.994747703205E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.4559694E-01 (-0.7134343E-02)
number of electron 640.0000018 magnetization
augmentation part 48.5883066 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4810
0.8839 0.0697 0.4892
free energy = -0.994702136511E+03 energy without entropy= -0.994674274506E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.4963023E-02 (-0.5544740E-02)
number of electron 640.0000018 magnetization
augmentation part 48.6270266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8124
1.8320 1.0121 0.0697 0.3357
free energy = -0.994697173488E+03 energy without entropy= -0.994692409833E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) :-0.1123337E-01 (-0.2038045E-02)
number of electron 640.0000018 magnetization
augmentation part 48.3994168 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7438
1.9553 1.0223 0.5245 0.0697 0.1475
free energy = -0.994708406859E+03 energy without entropy= -0.994632727118E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.3532386E-01 (-0.6809401E-01)
number of electron 640.0000018 magnetization
augmentation part 48.5612516 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8188
2.3413 0.8683 0.8683 0.6209 0.0697 0.1446
free energy = -0.994673082998E+03 energy without entropy= -0.994632071355E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.4644331E-02 (-0.1159426E-02)
number of electron 640.0000018 magnetization
augmentation part 48.5353992 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7293
2.3195 0.8463 0.8463 0.6591 0.0697 0.1439 0.2205
free energy = -0.994668438667E+03 energy without entropy= -0.994617873342E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1402745E-02 (-0.5295736E-03)
number of electron 640.0000018 magnetization
augmentation part 48.5404695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8708
2.4911 1.0010 1.0010 0.8539 0.8539 0.5517 0.0697 0.1445
free energy = -0.994667035922E+03 energy without entropy= -0.994617056765E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.6964885E-03 (-0.4850315E-03)
number of electron 640.0000018 magnetization
augmentation part 48.5500650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9095
2.4714 1.3316 1.3316 0.7506 0.7506 0.7938 0.5417 0.0697 0.1445
free energy = -0.994667732411E+03 energy without entropy= -0.994621665737E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) : 0.1058933E-02 (-0.5484276E-03)
number of electron 640.0000018 magnetization
augmentation part 48.5549721 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9496
2.4523 1.5142 1.5142 0.8937 0.8937 0.7310 0.7310 0.5515 0.0697 0.1445
free energy = -0.994666673478E+03 energy without entropy= -0.994621551368E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1380785E-03 (-0.2928322E-04)
number of electron 640.0000018 magnetization
augmentation part 48.5503262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9540
2.4291 1.7351 1.1568 1.1568 0.7794 0.7794 0.8488 0.8488 0.5459 0.0697
0.1445
free energy = -0.994666811556E+03 energy without entropy= -0.994619683992E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.2560569E-04 (-0.1658367E-05)
number of electron 640.0000018 magnetization
augmentation part 48.5531591 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0402
2.2171 2.2171 1.6141 1.6141 0.7407 0.7407 0.8578 0.8595 0.8595 0.5478
0.0697 0.1445
free energy = -0.994666837162E+03 energy without entropy= -0.994620737748E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.7027142E-04 (-0.7071510E-05)
number of electron 640.0000018 magnetization
augmentation part 48.5532993 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1062
2.6834 2.6834 1.7387 1.4035 0.7557 0.7557 0.8813 0.8813 0.9183 0.9183
0.5474 0.0697 0.1445
free energy = -0.994666907433E+03 energy without entropy= -0.994620851270E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.4176048E-04 (-0.2462209E-04)
number of electron 640.0000018 magnetization
augmentation part 48.5553204 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1046
2.8058 2.8058 1.7855 0.0697 1.0815 1.0815 1.0662 1.0662 0.7431 0.7431
0.7626 0.7626 0.5463 0.1445
free energy = -0.994666949194E+03 energy without entropy= -0.994621749440E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.2326720E-04 (-0.6293257E-06)
number of electron 640.0000018 magnetization
augmentation part 48.5554183 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0665
2.8693 2.8693 1.6864 0.0697 0.1445 1.1534 1.1534 0.9056 0.9056 0.8652
0.5475 0.7720 0.7720 0.6422 0.6422
free energy = -0.994666972461E+03 energy without entropy= -0.994621823664E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.8875875E-05 (-0.4757179E-07)
number of electron 640.0000018 magnetization
augmentation part 48.5554183 magnetization
free energy = -0.994666981337E+03 energy without entropy= -0.994621781877E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
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191 -41.6755 192 -41.6755
E-fermi : -2.8600 XC(G=0): -3.6580 alpha+bet : -2.5444
Fermi energy: -2.8600217930
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
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102448
Edisp (eV): -9.17162
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 135453.00562137834.00056************ 0.00000 0.00000 -563.71624
Hartree146907.11953147622.79918************ -0.00000 -0.00000 -135.48992
E(xc) -2944.32718 -2933.58159 -2935.06429 0.00000 0.00000 -2.33067
Local ************************277537.08573 -0.00000 0.00000 559.74633
n-local -1701.04574 -1692.50682 -1678.96807 0.00000 -0.00000 -2.13765
augment 446.92412 417.17775 408.95638 0.00000 0.00000 8.99657
Kinetic 12591.77188 12129.74993 12015.46649 -0.00000 0.00000 130.46851
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.51035 -12.74091 -9.95651 0.00000 0.00000 -0.17333
-------------------------------------------------------------------------------------
Total -12.47617 -16.83375 -23.51856 0.00000 0.00000 -4.63641
in kB -4.36694 -5.89219 -8.23202 0.00000 0.00000 -1.62285
external pressure = -6.16 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.648E+01 0.140E+02 0.134E+03 -.693E+01 -.159E+02 -.142E+03 0.449E+00 0.182E+01 0.804E+01 -.851E-03 -.362E-03 -.388E-02
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-----------------------------------------------------------------------------------------------
0.182E+02 0.113E-10 0.173E+03 -.475E-13 -.604E-13 0.350E-11 -.181E+02 0.000E+00 -.171E+03 -.502E-01 -.173E-12 -.147E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.28443 5.01577 4.33461 -0.296841 0.026076 -0.319520
22.08488 2.19470 4.33461 -0.296841 -0.026076 -0.319520
1.35858 1.41542 4.42744 -0.055795 0.041206 -0.404340
15.15903 5.79505 4.42744 -0.055795 -0.041206 -0.404340
10.77100 1.41619 8.66407 0.431328 0.063595 0.033772
24.57145 5.79428 8.66407 0.431328 -0.063595 0.033772
3.85363 5.02155 8.77540 0.097837 0.089071 -0.457753
17.65408 2.18892 8.77540 0.097837 -0.089071 -0.457753
2.11303 2.49292 5.16851 -0.076016 -0.025512 -0.294268
15.91348 4.71755 5.16851 -0.076016 0.025512 -0.294268
7.86403 4.98123 5.75335 -0.095835 -0.018989 -0.210972
21.66448 2.22924 5.75335 -0.095835 0.018989 -0.210972
9.73941 5.34519 4.22908 -0.354450 0.116361 -0.157533
23.53986 1.86528 4.22908 -0.354450 -0.116361 -0.157533
8.04973 3.68111 3.67543 0.082210 0.149163 -0.037403
21.85018 3.52936 3.67543 0.082210 -0.149163 -0.037403
26.09909 6.99444 3.22498 0.126021 -0.038495 -0.211758
12.29864 0.21603 3.22498 0.126021 0.038495 -0.211758
1.00526 3.39806 7.53128 0.064524 0.114044 -0.008259
14.80571 3.81241 7.53128 0.064524 -0.114044 -0.008259
26.93997 4.18331 3.50538 0.146625 -0.100458 -0.245787
13.13952 3.02716 3.50538 0.146625 0.100458 -0.245787
10.29318 2.21402 2.93140 0.083355 0.091809 -0.278346
24.09363 4.99645 2.93140 0.083355 -0.091809 -0.278346
4.77135 2.88161 5.72849 -0.220492 0.656077 -0.008504
18.57180 4.32886 5.72849 -0.220492 -0.656077 -0.008504
4.84295 3.57423 2.99302 0.163242 -0.864142 0.502577
18.64340 3.63624 2.99302 0.163242 0.864142 0.502577
2.64946 4.98586 4.05114 -1.138931 0.063467 0.753026
16.44991 2.22461 4.05114 -1.138931 -0.063467 0.753026
4.61750 6.09373 9.45574 -0.305063 -0.306421 -0.236104
18.41795 1.11674 9.45574 -0.305063 0.306421 -0.236104
7.46761 6.08718 3.60165 -0.160578 -0.392495 0.022959
21.26806 1.12329 3.60165 -0.160578 0.392495 0.022959
10.03688 2.47516 7.86989 0.143925 -0.155637 0.084917
23.83733 4.73531 7.86989 0.143925 0.155637 0.084917
1.77094 1.37193 3.00755 0.019937 -0.050667 0.240375
15.57139 5.83854 3.00755 0.019937 0.050667 0.240375
10.39160 1.37256 10.07241 0.227839 -0.024838 -0.824497
24.19205 5.83791 10.07241 0.227839 0.024838 -0.824497
4.26956 4.97395 7.29049 -0.061471 -0.178541 0.319431
18.07001 2.23652 7.29049 -0.061471 0.178541 0.319431
27.47738 1.73633 4.54785 0.318988 -0.115187 -0.241762
13.67693 5.47414 4.54785 0.318988 0.115187 -0.241762
12.28965 1.73614 8.51432 -0.393054 -0.042075 0.152502
26.09010 5.47433 8.51432 -0.393054 0.042075 0.152502
2.38242 5.33711 8.82696 0.063841 -0.027859 -0.174765
16.18287 1.87336 8.82696 0.063841 0.027859 -0.174765
1.59317 0.08604 5.09928 0.056400 0.103618 -0.262554
15.39362 7.12443 5.09928 0.056400 -0.103618 -0.262554
10.57399 0.10287 7.93789 0.124070 0.136379 -0.037343
24.37444 7.10760 7.93789 0.124070 -0.136379 -0.037343
4.07499 3.68001 9.39052 -0.182841 0.132371 -0.135628
17.87544 3.53046 9.39052 -0.182841 -0.132371 -0.135628
11.13196 3.39102 5.55104 -0.204421 0.113255 0.219429
24.93241 3.81945 5.55104 -0.204421 -0.113255 0.219429
1.82366 0.57094 7.81649 0.020734 -0.135195 0.012526
15.62411 6.63953 7.81649 0.020734 0.135195 0.012526
10.31951 0.56915 5.27167 -0.102757 -0.183422 0.254671
24.11996 6.64132 5.27167 -0.102757 0.183422 0.254671
12.83319 4.18101 9.57970 -0.000349 -0.301913 0.164116
26.63364 3.02946 9.57970 -0.000349 0.301913 0.164116
26.94759 5.80331 5.85052 0.113886 -0.027780 0.284200
13.14714 1.40716 5.85052 0.113886 0.027780 0.284200
12.80204 5.81643 7.23427 -0.022065 0.104839 -0.080261
26.60249 1.39404 7.23427 -0.022065 -0.104839 -0.080261
1.85069 2.21336 10.15490 -0.096041 0.019508 0.260139
15.65114 4.99711 10.15490 -0.096041 -0.019508 0.260139
4.85406 6.43098 2.93294 1.023921 0.020805 -0.434841
18.65451 0.77949 2.93294 1.023921 -0.020805 -0.434841
7.27220 6.49897 10.05173 0.319398 0.389024 -0.284939
21.07265 0.71150 10.05173 0.319398 -0.389024 -0.284939
7.36440 2.84626 7.27732 0.094732 -0.106238 -0.202252
21.16485 4.36421 7.27732 0.094732 0.106238 -0.202252
7.37998 7.18203 7.31387 0.065834 -0.195791 0.072235
21.18043 0.02844 7.31387 0.065834 0.195791 0.072235
4.74436 7.18360 5.77814 -0.108394 -0.136549 0.143795
18.54481 0.02687 5.77814 -0.108394 0.136549 0.143795
7.25220 3.56537 10.07113 0.034949 0.499065 0.841277
21.05265 3.64510 10.07113 0.034949 -0.499065 0.841277
5.17028 1.37917 8.38702 -0.188857 0.060260 -0.045531
18.97073 5.83130 8.38702 -0.188857 -0.060260 -0.045531
6.93323 1.38065 4.65632 -0.110180 -0.013213 -0.327852
20.73368 5.82982 4.65632 -0.110180 0.013213 -0.327852
9.45370 4.98571 8.97966 0.008073 0.028183 -0.213639
23.25415 2.22476 8.97966 0.008073 -0.028183 -0.213639
13.64811 6.99382 9.86377 -0.250967 0.166676 0.174256
27.44856 0.21665 9.86377 -0.250967 -0.166676 0.174256
26.55030 6.79133 2.38837 0.068719 0.175720 0.218757
12.74985 0.41914 2.38837 0.068719 -0.175720 0.218757
1.43982 3.16083 6.68255 0.015180 0.046565 0.108089
15.24027 4.04964 6.68255 0.015180 -0.046565 0.108089
26.60274 0.53523 3.65649 -0.050070 -0.008119 0.027049
12.80229 6.67524 3.65649 -0.050070 0.008119 0.027049
1.51681 4.14610 7.95772 0.020817 0.000301 0.064177
15.31726 3.06437 7.95772 0.020817 -0.000301 0.064177
27.09483 3.30865 3.97886 -0.018659 0.069081 -0.076507
13.29438 3.90182 3.97886 -0.018659 -0.069081 -0.076507
26.94191 3.96717 2.55649 -0.125116 -0.103380 0.251970
13.14146 3.24330 2.55649 -0.125116 0.103380 0.251970
9.50568 2.80483 3.09447 -0.044538 0.070947 0.045270
23.30613 4.40564 3.09447 -0.044538 -0.070947 0.045270
24.20545 5.13693 1.97530 -0.231831 -0.090057 0.312705
10.40500 2.07354 1.97530 -0.231831 0.090057 0.312705
26.73383 1.53969 6.27362 -0.068526 0.000185 0.126595
12.93338 5.67078 6.27362 -0.068526 -0.000185 0.126595
3.85649 2.50267 5.62953 0.165555 0.010250 0.085780
17.65694 4.70780 5.62953 0.165555 -0.010250 0.085780
4.62494 3.67943 6.38743 0.071905 -0.268262 -0.291470
18.42539 3.53104 6.38743 0.071905 0.268262 -0.291470
5.14403 2.77475 2.52354 0.156131 0.273364 0.205056
18.94448 4.43572 2.52354 0.156131 -0.273364 0.205056
4.93466 3.34405 4.00618 -0.155947 0.153651 -0.172092
18.73511 3.86642 4.00618 -0.155947 -0.153651 -0.172092
2.28234 4.15201 4.48659 0.159186 0.122099 -0.104073
16.08279 3.05846 4.48659 0.159186 -0.122099 -0.104073
7.44022 2.18560 4.36070 0.024986 -0.165165 0.104360
21.24067 5.02487 4.36070 0.024986 0.165165 0.104360
10.70511 3.15526 6.42836 0.106306 0.012595 -0.040121
24.50556 4.05521 6.42836 0.106306 -0.012595 -0.040121
10.62847 4.14259 5.14760 -0.010466 0.005647 0.024405
24.42892 3.06788 5.14760 -0.010466 -0.005647 0.024405
2.01513 6.91224 8.27475 0.052553 -0.017500 0.014271
15.81558 0.29823 8.27475 0.052553 0.017500 0.014271
10.12775 6.91592 4.82485 -0.052432 -0.056349 0.012437
23.92820 0.29455 4.82485 -0.052432 0.056349 0.012437
12.63583 3.30603 9.11831 -0.016616 0.041046 0.051046
26.43628 3.90444 9.11831 -0.016616 -0.041046 0.051046
1.85846 0.38180 6.85406 0.026732 -0.002151 0.107765
15.65891 6.82867 6.85406 0.026732 0.002151 0.107765
10.28505 0.38863 6.25714 0.033488 0.088143 -0.060707
24.08550 6.82184 6.25714 0.033488 -0.088143 -0.060707
12.78146 3.97559 10.52853 -0.070142 0.011332 -0.183372
26.58191 3.23488 10.52853 -0.070142 -0.011332 -0.183372
0.11520 6.40244 5.72616 -0.120264 -0.019782 0.068089
13.91565 0.80803 5.72616 -0.120264 0.019782 0.068089
12.01371 6.39875 7.38429 -0.031565 -0.018135 0.102140
25.81416 0.81172 7.38429 -0.031565 0.018135 0.102140
2.63616 2.80280 10.00353 0.135414 0.126687 -0.067431
16.43661 4.40767 10.00353 0.135414 -0.126687 -0.067431
12.98984 1.53966 6.82954 -0.109342 -0.017993 -0.140183
26.79029 5.67081 6.82954 -0.109342 0.017993 -0.140183
5.82632 6.12146 3.21046 0.078522 0.172231 0.009065
19.62677 1.08901 3.21046 0.078522 -0.172231 0.009065
6.38084 6.11637 9.92563 -0.282260 -0.215416 0.092926
20.18129 1.09410 9.92563 -0.282260 0.215416 0.092926
8.27909 2.51411 7.48690 0.030969 0.043061 0.092280
22.07954 4.69636 7.48690 0.030969 -0.043061 0.092280
5.00725 0.06203 2.45995 -0.100717 -0.161893 0.260867
18.80770 7.14844 2.45995 -0.100717 0.161893 0.260867
7.13525 0.04860 10.63804 0.023480 0.112466 -0.028960
20.93570 7.16187 10.63804 0.023480 -0.112466 -0.028960
7.51938 3.66534 6.73766 0.008691 0.030166 0.045864
21.31983 3.54513 6.73766 0.008691 -0.030166 0.045864
7.63105 6.37754 6.80032 -0.002413 0.053297 0.111387
21.43150 0.83293 6.80032 -0.002413 -0.053297 0.111387
4.51500 6.36703 6.32297 0.087494 0.046825 0.073937
18.31545 0.84344 6.32297 0.087494 -0.046825 0.073937
7.01499 2.76991 10.55790 -0.171540 -0.417285 0.074290
20.81544 4.44056 10.55790 -0.171540 0.417285 0.074290
7.44915 6.94805 8.28417 -0.019677 0.024763 0.096361
21.24960 0.26242 8.28417 -0.019677 -0.024763 0.096361
4.69130 6.94874 4.83458 0.012688 0.012661 0.265452
18.49175 0.26173 4.83458 0.012688 -0.012661 0.265452
7.20040 3.33171 9.13784 -0.023682 -0.215496 -0.759399
21.00085 3.87876 9.13784 -0.023682 0.215496 -0.759399
4.78930 0.55523 8.77910 0.018628 -0.028445 0.078114
18.58975 6.65524 8.77910 0.018628 0.028445 0.078114
7.36877 0.55212 4.32523 0.037177 0.154966 0.065423
21.16922 6.65835 4.32523 0.037177 -0.154966 0.065423
9.87427 4.17554 8.61515 0.023570 0.110067 0.084210
23.67472 3.03493 8.61515 0.023570 -0.110067 0.084210
2.20567 5.80169 4.45918 0.138670 -0.109218 -0.090234
16.00612 1.40878 4.45918 0.138670 0.109218 -0.090234
9.94064 5.77342 8.64362 0.013066 -0.112116 0.078486
23.74109 1.43705 8.64362 0.013066 0.112116 0.078486
4.71640 2.18397 8.74540 0.025764 -0.007770 0.067339
18.51685 5.02650 8.74540 0.025764 0.007770 0.067339
13.18730 6.78936 10.69613 -0.110133 0.132406 -0.218403
26.98775 0.42111 10.69613 -0.110133 -0.132406 -0.218403
13.13135 0.53944 9.43737 0.093461 -0.051517 -0.032407
26.93180 6.67103 9.43737 0.093461 0.051517 -0.032407
15.53486 5.13709 11.11013 0.197079 -0.065709 -0.283028
1.73441 2.07338 11.11013 0.197079 0.065709 -0.283028
11.68614 1.80050 4.48179 0.024419 -0.072703 0.020575
25.48659 5.40997 4.48179 0.024419 0.072703 0.020575
3.60899 4.96821 2.44273 0.486508 0.099875 0.612790
17.40944 2.24226 2.44273 0.486508 -0.099875 0.612790
6.10051 1.35627 6.59880 0.104318 -0.000399 0.030129
19.90096 5.85420 6.59880 0.104318 0.000399 0.030129
14.22653 5.40563 8.66350 -0.031813 -0.001750 0.059138
0.42608 1.80484 8.66350 -0.031813 0.001750 0.059138
-----------------------------------------------------------------------------------
total drift: 0.001624 0.000000 0.010737
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1003.8385986973 eV
energy without entropy= -1003.7933992375 energy(sigma->0) = -1003.81599897
d Force = 0.5701965E+00[ 0.406E+00, 0.735E+00] d Energy = 0.5695836E+00 0.613E-03
d Force = 0.3675087E+02[ 0.373E+02, 0.362E+02] d Ewald = 0.3674453E+02 0.635E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.569584 1 .order -0.570196 -0.734651 -0.405742
(g-gl).g = 0.262E+01 g.g = 0.275E+01 gl.gl = 0.185E+01
g(Force) = 0.275E+01 g(Stress)= 0.000E+00 ortho = 0.512E-01
gamma = 1.41157
trial = 0.26016
opt step = 0.58109 (harmonic = 0.58109) maximal distance =0.13972692
next E = -1004.089473 (d E = -0.82046)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1639729E+00 (-0.8699159E+01)
number of electron 640.0000029 magnetization
augmentation part 48.5848766 magnetization
free energy = -0.994830945410E+03 energy without entropy= -0.994814466584E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.6453304E+00 (-0.2306677E+00)
number of electron 640.0000028 magnetization
augmentation part 47.9426205 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0758
0.0758
free energy = -0.995476275791E+03 energy without entropy= -0.995452182116E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) : 0.5030470E+00 (-0.1700892E-01)
number of electron 640.0000029 magnetization
augmentation part 48.6226227 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4277
0.7881 0.0673
free energy = -0.994973228769E+03 energy without entropy= -0.994972508320E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.8537123E-02 (-0.4536449E-02)
number of electron 640.0000029 magnetization
augmentation part 48.5279700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3973
0.8339 0.0676 0.2905
free energy = -0.994964691646E+03 energy without entropy= -0.994925036909E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.7778984E-03 (-0.4815677E-02)
number of electron 640.0000029 magnetization
augmentation part 48.6041826 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7634
1.7625 1.0264 0.0675 0.1972
free energy = -0.994963913747E+03 energy without entropy= -0.994963649447E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.2879798E-01 (-0.2142356E-02)
number of electron 640.0000029 magnetization
augmentation part 48.5954587 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8626
2.1422 1.0346 0.8647 0.0675 0.2041
free energy = -0.994935115765E+03 energy without entropy= -0.994933405990E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1742755E-01 (-0.7086807E-03)
number of electron 640.0000029 magnetization
augmentation part 48.5815629 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8961
2.2286 1.0198 1.0198 0.8378 0.0675 0.2033
free energy = -0.994917688214E+03 energy without entropy= -0.994906859455E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.6945749E-02 (-0.1273231E-03)
number of electron 640.0000029 magnetization
augmentation part 48.5612691 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9309
2.2533 1.0546 1.0546 0.9416 0.9416 0.0675 0.2033
free energy = -0.994910742465E+03 energy without entropy= -0.994887193517E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1970951E-02 (-0.5346471E-03)
number of electron 640.0000029 magnetization
augmentation part 48.5522759 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0872
2.2475 1.5860 1.5860 1.0253 0.9912 0.9912 0.0675 0.2033
free energy = -0.994908771514E+03 energy without entropy= -0.994879705406E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.8358458E-04 (-0.3885251E-04)
number of electron 640.0000029 magnetization
augmentation part 48.5272840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1174
2.0053 2.0053 1.5653 1.5653 0.0675 0.2033 0.9830 0.8920 0.7697
free energy = -0.994908687929E+03 energy without entropy= -0.994868057262E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.2093040E-03 (-0.6002008E-04)
number of electron 640.0000029 magnetization
augmentation part 48.5417088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1029
2.4828 1.7422 1.7422 0.0675 0.2033 0.9615 0.9615 1.1661 1.0158 0.6864
free energy = -0.994908478625E+03 energy without entropy= -0.994873521482E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.6181054E-04 (-0.5103577E-04)
number of electron 640.0000029 magnetization
augmentation part 48.5381337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1313
2.3575 1.9814 1.9814 0.0675 0.2033 1.1859 1.1859 1.1410 0.8918 0.7241
0.7241
free energy = -0.994908540436E+03 energy without entropy= -0.994872130371E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.2586007E-04 (-0.3342295E-04)
number of electron 640.0000029 magnetization
augmentation part 48.5411952 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1855
2.5067 2.5067 1.7724 1.7724 0.0675 0.2033 0.9907 0.9907 1.0061 1.0061
0.7765 0.6267
free energy = -0.994908566296E+03 energy without entropy= -0.994873505458E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.8568831E-04 (-0.1440310E-05)
number of electron 640.0000029 magnetization
augmentation part 48.5417091 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1637
2.5525 2.2550 1.8361 1.8361 0.0675 0.2033 1.1953 1.0195 1.0195 0.9180
0.9180 0.6535 0.6535
free energy = -0.994908651984E+03 energy without entropy= -0.994873802465E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.2321868E-04 (-0.6677511E-06)
number of electron 640.0000029 magnetization
augmentation part 48.5407298 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1875
2.6600 2.6600 1.7911 1.7911 0.0675 0.2033 1.1933 1.1933 1.2015 0.8571
0.8571 0.7906 0.6794 0.6794
free energy = -0.994908675203E+03 energy without entropy= -0.994873389454E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.5546815E-04 (-0.2248680E-06)
number of electron 640.0000029 magnetization
augmentation part 48.5409247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2676
3.5792 2.5612 1.8492 1.8492 0.0675 1.5715 0.2033 1.2389 1.0776 1.0776
0.9125 0.9125 0.8216 0.6463 0.6463
free energy = -0.994908730671E+03 energy without entropy= -0.994873521933E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.3997682E-04 (-0.2739005E-06)
number of electron 640.0000029 magnetization
augmentation part 48.5406255 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3001
4.0031 2.5422 1.9368 1.9368 0.0675 1.4337 1.4337 1.2498 1.2498 0.2033
0.9059 0.9059 0.8222 0.8222 0.6445 0.6445
free energy = -0.994908770648E+03 energy without entropy= -0.994873422186E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.2585908E-04 (-0.1193978E-06)
number of electron 640.0000029 magnetization
augmentation part 48.5403521 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3521
4.6686 2.6530 1.9159 1.9159 2.0156 0.0675 1.2873 1.2873 0.2033 1.2335
0.9769 0.9769 0.9331 0.7730 0.7730 0.6520 0.6520
free energy = -0.994908796507E+03 energy without entropy= -0.994873326771E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.1614876E-04 ( 0.6537113E-07)
number of electron 640.0000029 magnetization
augmentation part 48.5403916 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3631
5.1398 2.5631 1.8552 1.8552 1.9625 0.0675 1.5060 1.2505 1.2505 0.2033
1.0898 0.9033 0.9033 0.9461 0.9461 0.7941 0.6495 0.6495
free energy = -0.994908812656E+03 energy without entropy= -0.994873354393E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.6682836E-05 ( 0.1096371E-06)
number of electron 640.0000029 magnetization
augmentation part 48.5403916 magnetization
free energy = -0.994908819338E+03 energy without entropy= -0.994873380428E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -98.3161 2 -98.3161 3 -98.9546 4 -98.9546 5 -97.2339
6 -97.2339 7 -97.4251 8 -97.4251 9 -78.6919 10 -78.6919
11 -77.7969 12 -77.7969 13 -77.8279 14 -77.8279 15 -77.9946
16 -77.9946 17 -79.3894 18 -79.3894 19 -77.8282 20 -77.8282
21 -79.3545 22 -79.3545 23 -79.2569 24 -79.2569 25 -78.8272
26 -78.8272 27 -81.1975 28 -81.1975 29 -80.5450 30 -80.5450
31 -76.9105 32 -76.9105 33 -78.1069 34 -78.1069 35 -77.0055
36 -77.0055 37 -78.3355 38 -78.3355 39 -76.5830 40 -76.5830
41 -77.2349 42 -77.2349 43 -78.6503 44 -78.6503 45 -77.0562
46 -77.0562 47 -76.9964 48 -76.9964 49 -78.6745 50 -78.6745
51 -76.9693 52 -76.9693 53 -77.0226 54 -77.0226 55 -78.0774
56 -78.0774 57 -77.7255 58 -77.7255 59 -77.9038 60 -77.9038
61 -77.9848 62 -77.9848 63 -78.2911 64 -78.2911 65 -77.8970
66 -77.8970 67 -78.2921 68 -78.2921 69 -81.4312 70 -81.4312
71 -76.5745 72 -76.5745 73 -77.8762 74 -77.8762 75 -77.4145
76 -77.4145 77 -78.4796 78 -78.4796 79 -76.2086 80 -76.2086
81 -77.6310 82 -77.6310 83 -78.5184 84 -78.5184 85 -75.9328
86 -75.9328 87 -78.2142 88 -78.2142 89 -43.6414 90 -43.6414
91 -41.6775 92 -41.6775 93 -42.4530 94 -42.4530 95 -40.9523
96 -40.9523 97 -42.3240 98 -42.3240 99 -43.5843 100 -43.5843
101 -42.2978 102 -42.2978 103 -43.5541 104 -43.5541 105 -41.7067
106 -41.7067 107 -42.1755 108 -42.1755 109 -41.1395 110 -41.1395
111 -45.1311 112 -45.1311 113 -43.2748 114 -43.2748 115 -43.3882
116 -43.3882 117 -41.8080 118 -41.8080 119 -41.2154 120 -41.2154
121 -41.5624 122 -41.5624 123 -40.8498 124 -40.8498 125 -41.3463
126 -41.3463 127 -40.8884 128 -40.8884 129 -41.5843 130 -41.5843
131 -41.0580 132 -41.0580 133 -42.1381 134 -42.1381 135 -42.0268
136 -42.0268 137 -41.2089 138 -41.2089 139 -41.3809 140 -41.3809
141 -41.4041 142 -41.4041 143 -43.1256 144 -43.1256 145 -40.1123
146 -40.1123 147 -41.1165 148 -41.1165 149 -45.2236 150 -45.2236
151 -40.7663 152 -40.7663 153 -41.2195 154 -41.2195 155 -40.9950
156 -40.9950 157 -41.3809 158 -41.3809 159 -40.1533 160 -40.1533
161 -40.4256 162 -40.4256 163 -42.6427 164 -42.6427 165 -40.0078
166 -40.0078 167 -41.0047 168 -41.0047 169 -41.9171 170 -41.9171
171 -39.7588 172 -39.7588 173 -43.2536 174 -43.2536 175 -39.6686
176 -39.6686 177 -40.9936 178 -40.9936 179 -42.3339 180 -42.3339
181 -41.0998 182 -41.0998 183 -42.5324 184 -42.5324 185 -42.3485
186 -42.3485 187 -46.2035 188 -46.2035 189 -41.9138 190 -41.9138
191 -41.6803 192 -41.6803
E-fermi : -2.6801 XC(G=0): -3.6461 alpha+bet : -2.5444
Fermi energy: -2.6800584330
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.1420 2.00000
2 -27.1420 2.00000
3 -26.4755 2.00000
4 -26.4755 2.00000
5 -25.7969 2.00000
6 -25.7969 2.00000
7 -25.6018 2.00000
8 -25.6018 2.00000
9 -25.5508 2.00000
10 -25.5508 2.00000
11 -25.3354 2.00000
12 -25.3354 2.00000
13 -24.9485 2.00000
14 -24.9485 2.00000
15 -24.1256 2.00000
16 -24.1256 2.00000
17 -23.9474 2.00000
18 -23.9474 2.00000
19 -23.8474 2.00000
20 -23.8474 2.00000
21 -23.3259 2.00000
22 -23.3258 2.00000
23 -23.1704 2.00000
24 -23.1686 2.00000
25 -23.0856 2.00000
26 -23.0818 2.00000
27 -23.0160 2.00000
28 -23.0149 2.00000
29 -22.9982 2.00000
30 -22.9973 2.00000
31 -22.9800 2.00000
32 -22.9799 2.00000
33 -22.9456 2.00000
34 -22.9446 2.00000
35 -22.8677 2.00000
36 -22.8669 2.00000
37 -22.8252 2.00000
38 -22.8249 2.00000
39 -22.7546 2.00000
40 -22.7543 2.00000
41 -22.6800 2.00000
42 -22.6799 2.00000
43 -22.6253 2.00000
44 -22.6253 2.00000
45 -22.5772 2.00000
46 -22.5771 2.00000
47 -22.5302 2.00000
48 -22.5300 2.00000
49 -22.4344 2.00000
50 -22.4344 2.00000
51 -22.3887 2.00000
52 -22.3887 2.00000
53 -22.3382 2.00000
54 -22.3382 2.00000
55 -22.2552 2.00000
56 -22.2550 2.00000
57 -22.2398 2.00000
58 -22.2396 2.00000
59 -22.1835 2.00000
60 -22.1834 2.00000
61 -21.9702 2.00000
62 -21.9702 2.00000
63 -21.5597 2.00000
64 -21.5597 2.00000
65 -21.4016 2.00000
66 -21.4016 2.00000
67 -21.3948 2.00000
68 -21.3948 2.00000
69 -21.3532 2.00000
70 -21.3532 2.00000
71 -21.2375 2.00000
72 -21.2375 2.00000
73 -21.1921 2.00000
74 -21.1921 2.00000
75 -21.1022 2.00000
76 -21.1021 2.00000
77 -20.7710 2.00000
78 -20.7710 2.00000
79 -20.4980 2.00000
80 -20.4980 2.00000
81 -13.6265 2.00000
82 -13.6253 2.00000
83 -13.3249 2.00000
84 -13.3196 2.00000
85 -13.2757 2.00000
86 -13.2722 2.00000
87 -13.0359 2.00000
88 -13.0347 2.00000
89 -12.6540 2.00000
90 -12.6483 2.00000
91 -12.0896 2.00000
92 -12.0720 2.00000
93 -12.0195 2.00000
94 -12.0194 2.00000
95 -11.9143 2.00000
96 -11.8956 2.00000
97 -11.8600 2.00000
98 -11.8589 2.00000
99 -11.8350 2.00000
100 -11.8242 2.00000
101 -11.6449 2.00000
102 -11.6392 2.00000
103 -11.4364 2.00000
104 -11.4356 2.00000
105 -11.2282 2.00000
106 -11.2277 2.00000
107 -11.1893 2.00000
108 -11.1788 2.00000
109 -11.0843 2.00000
110 -11.0728 2.00000
111 -10.9803 2.00000
112 -10.9802 2.00000
113 -10.9335 2.00000
114 -10.9299 2.00000
115 -10.9122 2.00000
116 -10.8982 2.00000
117 -10.8738 2.00000
118 -10.8590 2.00000
119 -10.7898 2.00000
120 -10.7633 2.00000
121 -10.7258 2.00000
122 -10.7237 2.00000
123 -10.6695 2.00000
124 -10.6295 2.00000
125 -10.5756 2.00000
126 -10.5715 2.00000
127 -10.5464 2.00000
128 -10.5224 2.00000
129 -10.4628 2.00000
130 -10.4299 2.00000
131 -10.3576 2.00000
132 -10.3507 2.00000
133 -10.2834 2.00000
134 -10.2584 2.00000
135 -10.1208 2.00000
136 -10.1200 2.00000
137 -10.0210 2.00000
138 -10.0195 2.00000
139 -9.9830 2.00000
140 -9.9827 2.00000
141 -9.8524 2.00000
142 -9.8500 2.00000
143 -9.6066 2.00000
144 -9.6047 2.00000
145 -9.4832 2.00000
146 -9.4702 2.00000
147 -9.4034 2.00000
148 -9.3952 2.00000
149 -9.2872 2.00000
150 -9.2869 2.00000
151 -9.2653 2.00000
152 -9.2638 2.00000
153 -9.0548 2.00000
154 -9.0502 2.00000
155 -9.0141 2.00000
156 -9.0077 2.00000
157 -8.7995 2.00000
158 -8.7917 2.00000
159 -8.7541 2.00000
160 -8.7430 2.00000
161 -8.7338 2.00000
162 -8.7231 2.00000
163 -8.7111 2.00000
164 -8.7069 2.00000
165 -8.6246 2.00000
166 -8.5957 2.00000
167 -8.5272 2.00000
168 -8.5201 2.00000
169 -8.5055 2.00000
170 -8.4954 2.00000
171 -8.4067 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
43.191 49.608 0.002 -0.006 -0.004 0.003 -0.008 -0.005
49.608 56.982 0.002 -0.007 -0.005 0.003 -0.010 -0.006
0.002 0.002 8.800 0.001 0.001 11.920 0.002 0.001
-0.006 -0.007 0.001 8.802 -0.002 0.002 11.922 -0.002
-0.004 -0.005 0.001 -0.002 8.800 0.001 -0.002 11.919
0.003 0.003 11.920 0.002 0.001 16.164 0.002 0.002
-0.008 -0.010 0.002 11.922 -0.002 0.002 16.167 -0.003
-0.005 -0.006 0.001 -0.002 11.919 0.002 -0.003 16.163
total augmentation occupancy for first ion, spin component: 1
54.939 -43.803 -0.619 1.070 0.382 0.385 -0.692 -0.269
-43.803 35.860 0.498 -0.855 -0.306 -0.308 0.554 0.219
-0.619 0.498 9.340 0.289 0.136 -4.682 -0.175 -0.080
1.070 -0.855 0.289 9.989 -0.362 -0.175 -5.071 0.219
0.382 -0.306 0.136 -0.362 9.575 -0.081 0.219 -4.820
0.385 -0.308 -4.682 -0.175 -0.081 2.503 0.106 0.051
-0.692 0.554 -0.175 -5.071 0.219 0.106 2.739 -0.134
-0.269 0.219 -0.080 0.219 -4.820 0.051 -0.134 2.592
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102462
Edisp (eV): -9.18607
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 135424.58140137792.92813************ -0.00000 0.00000 -583.48338
Hartree146853.16592147568.53030************ -0.00000 -0.00000 -137.96530
E(xc) -2944.33053 -2933.59410 -2935.00401 -0.00000 0.00000 -2.23170
Local ************************277462.01522 0.00000 -0.00000 580.36527
n-local -1699.22763 -1691.26778 -1677.43178 0.00000 -0.00000 -3.64420
augment 446.83669 416.83673 409.04227 -0.00000 -0.00000 9.12730
Kinetic 12590.11918 12126.13661 12015.35949 0.00000 -0.00000 132.58686
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.44565 -12.69263 -9.83674 0.00000 -0.00000 -0.19979
-------------------------------------------------------------------------------------
Total -11.65179 -18.78325 -24.50768 0.00000 0.00000 -5.44494
in kB -4.07839 -6.57456 -8.57824 0.00000 0.00000 -1.90585
external pressure = -6.41 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.125E+02 0.127E-09 0.161E+03 -.875E-13 0.249E-12 -.622E-11 -.126E+02 0.000E+00 -.161E+03 0.311E-02 0.350E-12 0.134E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.27670 5.01213 4.32766 -0.008031 0.166230 -0.237639
22.07715 2.19834 4.32766 -0.008031 -0.166230 -0.237639
1.35651 1.41591 4.41530 0.177536 -0.022013 -0.220662
15.15696 5.79456 4.41530 0.177536 0.022013 -0.220662
10.77703 1.41643 8.66812 0.257975 0.057564 -0.347785
24.57748 5.79404 8.66812 0.257975 -0.057564 -0.347785
3.85188 5.02050 8.76511 0.035854 -0.067817 0.099057
17.65233 2.18997 8.76511 0.035854 0.067817 0.099057
2.11072 2.49625 5.16010 -0.092782 -0.086577 -0.347563
15.91117 4.71422 5.16010 -0.092782 0.086577 -0.347563
7.85857 4.98083 5.74602 -0.126874 -0.040397 -0.206930
21.65902 2.22964 5.74602 -0.126874 0.040397 -0.206930
9.73625 5.34880 4.22339 -0.617655 0.103127 -0.171175
23.53670 1.86167 4.22339 -0.617655 -0.103127 -0.171175
8.05558 3.67810 3.66926 -0.012882 0.110600 -0.055978
21.85603 3.53237 3.66926 -0.012882 -0.110600 -0.055978
26.09988 6.99692 3.22343 0.124229 -0.134112 -0.289332
12.29943 0.21355 3.22343 0.124229 0.134112 -0.289332
1.00653 3.40336 7.53286 -0.010221 0.030941 -0.005637
14.80698 3.80711 7.53286 -0.010221 -0.030941 -0.005637
26.94911 4.18200 3.50460 0.078957 -0.035597 -0.407585
13.14866 3.02847 3.50460 0.078957 0.035597 -0.407585
10.29193 2.22168 2.92846 0.145649 0.058277 -0.102862
24.09238 4.98879 2.92846 0.145649 -0.058277 -0.102862
4.76963 2.89808 5.70725 -0.381656 0.574148 0.199374
18.57008 4.31239 5.70725 -0.381656 -0.574148 0.199374
4.83059 3.56759 2.99382 0.353729 -1.037351 0.498438
18.63104 3.64288 2.99382 0.353729 1.037351 0.498438
2.62433 4.98643 4.04086 -1.172046 0.078160 1.030536
16.42478 2.22404 4.04086 -1.172046 -0.078160 1.030536
4.61372 6.09647 9.45085 -0.375185 -0.461913 -0.344915
18.41417 1.11400 9.45085 -0.375185 0.461913 -0.344915
7.45008 6.08215 3.59625 -0.116890 -0.421480 0.022863
21.25053 1.12832 3.59625 -0.116890 0.421480 0.022863
10.04232 2.47141 7.85605 0.186715 -0.224471 0.340481
23.84277 4.73906 7.85605 0.186715 0.224471 0.340481
1.77875 1.36944 2.99742 -0.034147 -0.044701 0.288074
15.57920 5.84103 2.99742 -0.034147 0.044701 0.288074
10.39256 1.37053 10.07778 0.289599 -0.021190 -1.035590
24.19301 5.83994 10.07778 0.289599 0.021190 -1.035590
4.26990 4.96949 7.28851 0.007506 -0.195007 0.130837
18.07035 2.24098 7.28851 0.007506 0.195007 0.130837
27.48057 1.73538 4.54000 0.229814 -0.119701 -0.260693
13.68012 5.47509 4.54000 0.229814 0.119701 -0.260693
12.29327 1.73520 8.51079 -0.380847 0.004915 0.261556
26.09372 5.47527 8.51079 -0.380847 -0.004915 0.261556
2.37886 5.33609 8.81769 0.149489 -0.015520 -0.210908
16.17931 1.87438 8.81769 0.149489 0.015520 -0.210908
1.59426 0.08476 5.09295 0.044644 0.209381 -0.329014
15.39471 7.12571 5.09295 0.044644 -0.209381 -0.329014
10.58405 0.10873 7.92111 0.105297 0.146006 0.199913
24.38450 7.10174 7.92111 0.105297 -0.146006 0.199913
4.06376 3.67217 9.38892 -0.149840 0.453417 -0.315566
17.86421 3.53830 9.38892 -0.149840 -0.453417 -0.315566
11.12690 3.39157 5.55253 -0.085063 0.186560 0.055178
24.92735 3.81890 5.55253 -0.085063 -0.186560 0.055178
1.82253 0.56669 7.82027 0.012540 -0.032490 -0.029664
15.62298 6.64378 7.82027 0.012540 0.032490 -0.029664
10.32104 0.56436 5.27422 -0.152734 -0.135626 0.073871
24.12149 6.64611 5.27422 -0.152734 0.135626 0.073871
12.83731 4.17748 9.57749 -0.019717 -0.288007 0.389232
26.63776 3.03299 9.57749 -0.019717 0.288007 0.389232
26.94982 5.80080 5.85271 0.111251 -0.024888 0.176902
13.14937 1.40967 5.85271 0.111251 0.024888 0.176902
12.80136 5.82173 7.23541 0.086692 0.024271 -0.090238
26.60181 1.38874 7.23541 0.086692 -0.024271 -0.090238
1.85324 2.22014 10.15576 -0.200052 -0.050283 0.144105
15.65369 4.99033 10.15576 -0.200052 0.050283 0.144105
4.86542 6.40792 2.90369 1.281204 0.729676 -0.413993
18.66587 0.80255 2.90369 1.281204 -0.729676 -0.413993
7.27532 6.50823 10.03483 -0.007497 0.574062 -0.066230
21.07577 0.70224 10.03483 -0.007497 -0.574062 -0.066230
7.36499 2.83942 7.26584 0.104750 -0.059917 -0.147899
21.16544 4.37105 7.26584 0.104750 0.059917 -0.147899
7.37845 7.17929 7.31678 0.062975 -0.130903 -0.017592
21.17890 0.03118 7.31678 0.062975 0.130903 -0.017592
4.73970 7.18253 5.78752 -0.077831 -0.125056 -0.171923
18.54015 0.02794 5.78752 -0.077831 0.125056 -0.171923
7.25477 3.58669 10.07724 -0.482667 -1.288333 0.813397
21.05522 3.62378 10.07724 -0.482667 1.288333 0.813397
5.16100 1.38001 8.38492 -0.086405 -0.043816 -0.120837
18.96145 5.83046 8.38492 -0.086405 0.043816 -0.120837
6.92564 1.38068 4.63788 -0.120200 -0.003678 -0.224386
20.72609 5.82979 4.63788 -0.120200 0.003678 -0.224386
9.45000 4.98611 8.97595 0.021906 0.037988 -0.230003
23.25045 2.22436 8.97595 0.021906 -0.037988 -0.230003
13.64824 6.99817 9.86377 -0.312259 0.065244 0.335888
27.44869 0.21230 9.86377 -0.312259 -0.065244 0.335888
26.56054 6.80087 2.38809 0.000965 0.142770 0.293043
12.76009 0.40960 2.38809 0.000965 -0.142770 0.293043
1.44042 3.16095 6.68728 0.051754 0.056710 0.037706
15.24087 4.04952 6.68728 0.051754 -0.056710 0.037706
26.60211 0.53418 3.65597 -0.034622 0.052262 0.071910
12.80166 6.67629 3.65597 -0.034622 -0.052262 0.071910
1.51934 4.14785 7.96203 0.050220 0.048767 0.079811
15.31979 3.06262 7.96203 0.050220 -0.048767 0.079811
27.09373 3.30835 3.97599 0.005069 0.015832 -0.029729
13.29328 3.90212 3.97599 0.005069 -0.015832 -0.029729
26.93848 3.95761 2.55416 -0.138301 -0.040905 0.399733
13.13803 3.25286 2.55416 -0.138301 0.040905 0.399733
9.50417 2.80789 3.09863 -0.066405 0.089535 0.009110
23.30462 4.40258 3.09863 -0.066405 -0.089535 0.009110
24.19605 5.13472 1.97453 -0.214231 -0.075736 0.218360
10.39560 2.07575 1.97453 -0.214231 0.075736 0.218360
26.73270 1.54093 6.27669 -0.094704 -0.013539 0.107617
12.93225 5.66954 6.27669 -0.094704 0.013539 0.107617
3.85476 2.49955 5.63623 0.346145 0.111411 0.033351
17.65521 4.71092 5.63623 0.346145 -0.111411 0.033351
4.62520 3.68205 6.39312 0.088964 -0.321954 -0.455890
18.42565 3.52842 6.39312 0.088964 0.321954 -0.455890
5.15550 2.77415 2.53098 0.143114 0.288957 0.178719
18.95595 4.43632 2.53098 0.143114 -0.288957 0.178719
4.93091 3.34818 4.00662 -0.148118 0.063148 0.013567
18.73136 3.86229 4.00662 -0.148118 -0.063148 0.013567
2.28910 4.15052 4.48504 -0.029506 -0.052373 0.056950
16.08955 3.05995 4.48504 -0.029506 0.052373 0.056950
7.44503 2.18768 4.36542 -0.003971 -0.243679 0.076713
21.24548 5.02279 4.36542 -0.003971 0.243679 0.076713
10.70915 3.15360 6.42797 -0.021425 0.004074 0.183001
24.50960 4.05687 6.42797 -0.021425 -0.004074 0.183001
10.62741 4.14403 5.14832 -0.042304 0.027062 0.028926
24.42786 3.06644 5.14832 -0.042304 -0.027062 0.028926
2.01930 6.90970 8.27546 0.046273 -0.089582 0.059645
15.81975 0.30077 8.27546 0.046273 0.089582 0.059645
10.12432 6.91332 4.82628 -0.052226 -0.088423 0.011514
23.92477 0.29715 4.82628 -0.052226 0.088423 0.011514
12.63245 3.30398 9.12278 -0.005682 -0.016956 -0.035429
26.43290 3.90649 9.12278 -0.005682 0.016956 -0.035429
1.85935 0.38155 6.85837 0.029531 -0.011553 0.056267
15.65980 6.82892 6.85837 0.029531 0.011553 0.056267
10.28609 0.39269 6.25686 0.018357 0.020043 0.156951
24.08654 6.81778 6.25686 0.018357 -0.020043 0.156951
12.77644 3.97018 10.52895 -0.042336 0.089171 -0.331479
26.57689 3.24029 10.52895 -0.042336 -0.089171 -0.331479
0.11402 6.40415 5.72937 -0.114134 -0.017157 0.071230
13.91447 0.80632 5.72937 -0.114134 0.017157 0.071230
12.01090 6.39795 7.38917 -0.116922 0.048071 0.102066
25.81135 0.81252 7.38917 -0.116922 -0.048071 0.102066
2.63865 2.80550 10.00169 0.211759 0.189020 -0.084648
16.43910 4.40497 10.00169 0.211759 -0.189020 -0.084648
12.98303 1.54031 6.82731 -0.084213 -0.019818 0.007982
26.78348 5.67016 6.82731 -0.084213 0.019818 0.007982
5.84238 6.12801 3.21809 0.144227 0.080673 -0.062568
19.64283 1.08246 3.21809 0.144227 -0.080673 -0.062568
6.37975 6.11454 9.93466 -0.043097 -0.167535 0.064228
20.18020 1.09593 9.93466 -0.043097 0.167535 0.064228
8.27841 2.51668 7.49073 0.115076 0.017020 0.102390
22.07886 4.69379 7.49073 0.115076 -0.017020 0.102390
5.00852 0.06931 2.46582 -0.196649 -0.560437 0.416025
18.80897 7.14116 2.46582 -0.196649 0.560437 0.416025
7.13371 0.05331 10.63716 0.119533 -0.116528 -0.223717
20.93416 7.15716 10.63716 0.119533 0.116528 -0.223717
7.52136 3.66680 6.74148 -0.002975 0.049644 0.014280
21.32181 3.54367 6.74148 -0.002975 -0.049644 0.014280
7.63178 6.37757 6.80439 0.024658 -0.009909 0.081111
21.43223 0.83290 6.80439 0.024658 0.009909 0.081111
4.51732 6.36429 6.33114 0.074481 0.015835 0.064505
18.31777 0.84618 6.33114 0.074481 -0.015835 0.064505
7.00556 2.74581 10.55814 0.253593 1.040325 -0.621636
20.80601 4.46466 10.55814 0.253593 -1.040325 -0.621636
7.44894 6.94944 8.28596 -0.008035 -0.023034 0.244753
21.24939 0.26103 8.28596 -0.008035 0.023034 0.244753
4.69079 6.94807 4.83749 0.033496 0.074174 0.569278
18.49124 0.26240 4.83749 0.033496 -0.074174 0.569278
7.19928 3.32347 9.13414 0.056002 0.115665 -0.019528
20.99973 3.88700 9.13414 0.056002 -0.115665 -0.019528
4.79170 0.55279 8.78207 -0.006831 -0.012429 0.092722
18.59215 6.65768 8.78207 -0.006831 0.012429 0.092722
7.37333 0.54989 4.32807 0.029168 0.212842 0.037421
21.17378 6.66058 4.32807 0.029168 -0.212842 0.037421
9.87792 4.17868 8.61755 0.015703 0.095734 0.078705
23.67837 3.03179 8.61755 0.015703 -0.095734 0.078705
2.21039 5.80536 4.45932 -0.069797 0.049949 0.053274
16.01084 1.40511 4.45932 -0.069797 -0.049949 0.053274
9.94268 5.77041 8.64495 0.010985 -0.099409 0.067798
23.74313 1.44006 8.64495 0.010985 0.099409 0.067798
4.71861 2.18587 8.74707 -0.067523 0.091793 0.147384
18.51906 5.02460 8.74707 -0.067523 -0.091793 0.147384
13.17527 6.79768 10.69382 -0.011744 0.111101 -0.318787
26.97572 0.41279 10.69382 -0.011744 -0.111101 -0.318787
13.12968 0.53955 9.43861 0.095103 0.019093 -0.109453
26.93013 6.67092 9.43861 0.095103 -0.019093 -0.109453
15.54351 5.13513 11.10865 0.173577 -0.046275 -0.177568
1.74306 2.07534 11.10865 0.173577 0.046275 -0.177568
11.67548 1.79897 4.51195 0.159939 -0.086354 -0.327775
25.47593 5.41150 4.51195 0.159939 0.086354 -0.327775
3.63135 4.97011 2.51990 0.500642 0.098538 -0.181470
17.43180 2.24036 2.51990 0.500642 -0.098538 -0.181470
6.11263 1.35454 6.61838 0.003044 0.000864 -0.169224
19.91308 5.85593 6.61838 0.003044 -0.000864 -0.169224
14.22638 5.40484 8.65393 -0.030456 0.002615 0.203755
0.42593 1.80563 8.65393 -0.030456 -0.002615 0.203755
-----------------------------------------------------------------------------------
total drift: 0.000477 0.000000 0.001545
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1004.0948929189 eV
energy without entropy= -1004.0594540089 energy(sigma->0) = -1004.07717346
d Force = 0.2578274E+00[ 0.151E-01, 0.501E+00] d Energy = 0.2562942E+00 0.153E-02
d Force = 0.4689669E+02[ 0.478E+02, 0.460E+02] d Ewald = 0.4688386E+02 0.128E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.3629858E+00 (-0.7964422E+01)
number of electron 640.0000012 magnetization
augmentation part 48.7539581 magnetization
free energy = -0.995271798461E+03 energy without entropy= -0.995271656377E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.6529663E+00 (-0.1902573E+00)
number of electron 640.0000012 magnetization
augmentation part 48.0298996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0662
0.0662
free energy = -0.995924764786E+03 energy without entropy= -0.995899835431E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) : 0.5364909E+00 (-0.1583160E-01)
number of electron 640.0000012 magnetization
augmentation part 48.6663228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4237
0.7865 0.0609
free energy = -0.995388273871E+03 energy without entropy= -0.995359168755E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.1576180E-01 (-0.3394622E-01)
number of electron 640.0000012 magnetization
augmentation part 48.7350691 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5912
1.2020 0.0616 0.5102
free energy = -0.995404035670E+03 energy without entropy= -0.995404004372E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.2934401E-01 (-0.5119584E-02)
number of electron 640.0000012 magnetization
augmentation part 48.7235541 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9133
2.1228 0.0616 0.8857 0.5832
free energy = -0.995374691662E+03 energy without entropy= -0.995373031812E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.2915031E-01 (-0.3737099E-02)
number of electron 640.0000013 magnetization
augmentation part 48.5497392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7732
2.1606 0.9551 0.0616 0.3443 0.3443
free energy = -0.995403841967E+03 energy without entropy= -0.995342476370E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.4035929E-01 (-0.5201556E-01)
number of electron 640.0000012 magnetization
augmentation part 48.7260666 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7949
2.2776 0.8834 0.8834 0.0616 0.3811 0.2826
free energy = -0.995363482676E+03 energy without entropy= -0.995361020181E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2958975E-03 (-0.8387988E-03)
number of electron 640.0000012 magnetization
augmentation part 48.7212389 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8738
2.4127 1.1614 1.1614 0.0616 0.6641 0.3278 0.3278
free energy = -0.995363186778E+03 energy without entropy= -0.995358159588E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.6799069E-02 (-0.7124262E-04)
number of electron 640.0000012 magnetization
augmentation part 48.7097169 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9684
2.5075 1.6035 1.2002 0.9853 0.7240 0.0616 0.3324 0.3324
free energy = -0.995356387709E+03 energy without entropy= -0.995344069983E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.3453634E-02 (-0.6253258E-04)
number of electron 640.0000012 magnetization
augmentation part 48.6893941 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9614
2.5137 1.4548 1.4548 0.0616 0.9990 0.7544 0.7544 0.3298 0.3298
free energy = -0.995352934075E+03 energy without entropy= -0.995328438233E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.3935528E-03 (-0.2790560E-04)
number of electron 640.0000012 magnetization
augmentation part 48.6888386 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0078
2.1145 2.1145 1.1990 1.1990 1.0188 1.0188 0.0616 0.6888 0.3312 0.3312
free energy = -0.995352540522E+03 energy without entropy= -0.995327346050E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.1066246E-02 (-0.7002582E-04)
number of electron 640.0000012 magnetization
augmentation part 48.6876472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0785
2.0714 2.0714 1.8741 1.8741 0.0616 1.0813 0.8851 0.3307 0.3307 0.7093
0.5734
free energy = -0.995351474276E+03 energy without entropy= -0.995325917993E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.5226663E-03 (-0.6593333E-04)
number of electron 640.0000012 magnetization
augmentation part 48.6898833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1734
2.6392 2.6392 1.8846 1.8846 0.0616 0.8673 0.8673 0.9696 0.8990 0.7065
0.3309 0.3309
free energy = -0.995350951610E+03 energy without entropy= -0.995326712674E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.5702218E-03 (-0.5760603E-04)
number of electron 640.0000012 magnetization
augmentation part 48.6860483 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1452
2.8381 2.8381 1.8742 1.8742 0.0616 0.9203 0.9203 0.9806 0.8990 0.7145
0.3309 0.3309 0.3053
free energy = -0.995350381388E+03 energy without entropy= -0.995324163734E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1631695E-03 (-0.2510137E-04)
number of electron 640.0000012 magnetization
augmentation part 48.6843881 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1286
2.8003 2.8003 1.8567 1.8567 0.7155 0.0616 0.9745 0.9745 0.9344 0.9344
0.7226 0.3309 0.3309 0.5067
free energy = -0.995350218218E+03 energy without entropy= -0.995323130492E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.8911979E-05 (-0.7100619E-06)
number of electron 640.0000012 magnetization
augmentation part 48.6843881 magnetization
free energy = -0.995350227130E+03 energy without entropy= -0.995323151066E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -98.3243 2 -98.3243 3 -98.9251 4 -98.9251 5 -97.2047
6 -97.2047 7 -97.4258 8 -97.4258 9 -78.6465 10 -78.6465
11 -77.7710 12 -77.7710 13 -77.8527 14 -77.8527 15 -78.0013
16 -78.0013 17 -79.3581 18 -79.3581 19 -77.8185 20 -77.8185
21 -79.3150 22 -79.3150 23 -79.2284 24 -79.2284 25 -78.8731
26 -78.8731 27 -81.3023 28 -81.3023 29 -80.6147 30 -80.6147
31 -76.9473 32 -76.9473 33 -78.1533 34 -78.1533 35 -76.9729
36 -76.9729 37 -78.3546 38 -78.3546 39 -76.5721 40 -76.5721
41 -77.2358 42 -77.2358 43 -78.6277 44 -78.6277 45 -77.0730
46 -77.0730 47 -76.9746 48 -76.9746 49 -78.6279 50 -78.6279
51 -76.9250 52 -76.9250 53 -77.0442 54 -77.0442 55 -78.1119
56 -78.1119 57 -77.7276 58 -77.7276 59 -77.9260 60 -77.9260
61 -77.9822 62 -77.9822 63 -78.3195 64 -78.3195 65 -77.9045
66 -77.9045 67 -78.2624 68 -78.2624 69 -81.5044 70 -81.5044
71 -76.6059 72 -76.6059 73 -77.9323 74 -77.9323 75 -77.4370
76 -77.4370 77 -78.5498 78 -78.5498 79 -76.1353 80 -76.1353
81 -77.6724 82 -77.6724 83 -78.5739 84 -78.5739 85 -75.8536
86 -75.8536 87 -78.2110 88 -78.2110 89 -43.7133 90 -43.7133
91 -41.6864 92 -41.6864 93 -42.4077 94 -42.4077 95 -40.9221
96 -40.9221 97 -42.2966 98 -42.2966 99 -43.6681 100 -43.6681
101 -42.2470 102 -42.2470 103 -43.6126 104 -43.6126 105 -41.7672
106 -41.7672 107 -42.2522 108 -42.2522 109 -41.2908 110 -41.2908
111 -45.4115 112 -45.4115 113 -43.4573 114 -43.4573 115 -43.5660
116 -43.5660 117 -41.8730 118 -41.8730 119 -41.2404 120 -41.2404
121 -41.6327 122 -41.6327 123 -40.8364 124 -40.8364 125 -41.3776
126 -41.3776 127 -40.9166 128 -40.9166 129 -41.6101 130 -41.6101
131 -41.0777 132 -41.0777 133 -42.2546 134 -42.2546 135 -42.0729
136 -42.0729 137 -41.1711 138 -41.1711 139 -41.2853 140 -41.2853
141 -41.4724 142 -41.4724 143 -43.2093 144 -43.2093 145 -40.0505
146 -40.0505 147 -41.1509 148 -41.1509 149 -45.5316 150 -45.5316
151 -40.8645 152 -40.8645 153 -41.2629 154 -41.2629 155 -41.0578
156 -41.0578 157 -41.4391 158 -41.4391 159 -40.3380 160 -40.3380
161 -40.4016 162 -40.4016 163 -42.8315 164 -42.8315 165 -39.7926
166 -39.7926 167 -41.0381 168 -41.0381 169 -42.0026 170 -42.0026
171 -39.7434 172 -39.7434 173 -43.4633 174 -43.4633 175 -39.6635
176 -39.6635 177 -41.0134 178 -41.0134 179 -42.4363 180 -42.4363
181 -41.1298 182 -41.1298 183 -42.5948 184 -42.5948 185 -42.3762
186 -42.3762 187 -46.2574 188 -46.2574 189 -41.9836 190 -41.9836
191 -41.6960 192 -41.6960
E-fermi : -2.6079 XC(G=0): -3.6366 alpha+bet : -2.5444
Fermi energy: -2.6078759572
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.1776 2.00000
2 -27.1776 2.00000
3 -26.5368 2.00000
4 -26.5367 2.00000
5 -25.9770 2.00000
6 -25.9770 2.00000
7 -25.8079 2.00000
8 -25.8079 2.00000
9 -25.6352 2.00000
10 -25.6352 2.00000
11 -25.4195 2.00000
12 -25.4195 2.00000
13 -25.1071 2.00000
14 -25.1071 2.00000
15 -24.1316 2.00000
16 -24.1316 2.00000
17 -23.9584 2.00000
18 -23.9584 2.00000
19 -23.8457 2.00000
20 -23.8457 2.00000
21 -23.4039 2.00000
22 -23.4039 2.00000
23 -23.2110 2.00000
24 -23.2098 2.00000
25 -23.1355 2.00000
26 -23.1324 2.00000
27 -23.0906 2.00000
28 -23.0888 2.00000
29 -23.0509 2.00000
30 -23.0509 2.00000
31 -22.9928 2.00000
32 -22.9926 2.00000
33 -22.9590 2.00000
34 -22.9578 2.00000
35 -22.9027 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
43.196 49.614 0.003 -0.008 -0.004 0.004 -0.010 -0.005
49.614 56.988 0.004 -0.009 -0.004 0.005 -0.012 -0.006
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-0.004 -0.004 0.001 -0.001 8.802 0.001 -0.002 11.922
0.004 0.005 11.921 0.002 0.001 16.166 0.002 0.001
-0.010 -0.012 0.002 11.923 -0.002 0.002 16.169 -0.002
-0.005 -0.006 0.001 -0.002 11.922 0.001 -0.002 16.166
total augmentation occupancy for first ion, spin component: 1
55.575 -44.303 -0.539 0.946 0.472 0.342 -0.623 -0.324
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0.946 -0.753 0.276 10.015 -0.337 -0.167 -5.085 0.204
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0.342 -0.273 -4.744 -0.167 -0.069 2.539 0.102 0.044
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-0.324 0.263 -0.068 0.204 -4.928 0.044 -0.125 2.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102404
Edisp (eV): -9.18571
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 135413.16837137804.86537************ 0.00000 -0.00000 -569.75456
Hartree146847.69664147568.56087************ -0.00000 -0.00000 -122.12231
E(xc) -2946.67673 -2935.93714 -2937.23874 0.00000 0.00000 -2.14029
Local ************************277374.68554 -0.00000 0.00000 549.70730
n-local -1702.57829 -1696.32258 -1683.05968 -0.00000 -0.00000 -3.83604
augment 448.03205 417.55023 410.01310 -0.00000 -0.00000 9.14719
Kinetic 12603.13634 12135.89759 12028.02742 0.00000 -0.00000 131.88392
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.44483 -12.69848 -9.79992 0.00000 -0.00000 -0.19344
-------------------------------------------------------------------------------------
Total -7.04457 -8.77420 -13.34969 0.00000 0.00000 -7.30823
in kB -2.46576 -3.07117 -4.67269 0.00000 0.00000 -2.55804
external pressure = -3.40 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.104E+02 -.677E-10 0.160E+03 -.129E-11 0.405E-12 -.693E-11 -.102E+02 0.000E+00 -.152E+03 -.203E+00 -.491E-12 -.743E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.27195 5.01255 4.31979 -0.101045 0.034238 -0.017638
22.07240 2.19792 4.31979 -0.101045 -0.034238 -0.017638
1.35806 1.41586 4.40458 0.171626 -0.034129 0.134577
15.15851 5.79461 4.40458 0.171626 0.034129 0.134577
10.78467 1.41747 8.66510 0.106527 -0.026148 -0.614372
24.58512 5.79300 8.66510 0.106527 0.026148 -0.614372
3.85139 5.01881 8.76051 -0.218923 -0.123661 -0.039098
17.65184 2.19166 8.76051 -0.218923 0.123661 -0.039098
2.10789 2.49689 5.14964 -0.022468 -0.042065 -0.301035
15.90834 4.71358 5.14964 -0.022468 0.042065 -0.301035
7.85332 4.97995 5.73840 -0.135844 -0.045094 -0.190236
21.65377 2.23052 5.73840 -0.135844 0.045094 -0.190236
9.72470 5.35258 4.21731 -0.407484 0.181526 -0.206410
23.52515 1.85789 4.21731 -0.407484 -0.181526 -0.206410
8.05888 3.67804 3.66470 -0.057672 0.011479 -0.108560
21.85933 3.53243 3.66470 -0.057672 -0.011479 -0.108560
26.10230 6.99630 3.21797 -0.042549 0.002240 0.130720
12.30185 0.21417 3.21797 -0.042549 -0.002240 0.130720
1.00713 3.40701 7.53372 -0.044860 -0.000409 0.034817
14.80758 3.80346 7.53372 -0.044860 0.000409 0.034817
26.95581 4.18066 3.49775 0.045022 0.069213 0.118367
13.15536 3.02981 3.49775 0.045022 -0.069213 0.118367
10.29346 2.22717 2.92509 0.042524 0.164632 0.286899
24.09391 4.98330 2.92509 0.042524 -0.164632 0.286899
4.76264 2.91692 5.69767 -0.153286 0.234289 0.057404
18.56309 4.29355 5.69767 -0.153286 -0.234289 0.057404
4.82873 3.54739 3.00210 -0.002116 -0.217566 0.478511
18.62918 3.66308 3.00210 -0.002116 0.217566 0.478511
2.59097 4.98800 4.05084 -0.467959 0.008097 0.239970
16.39142 2.22247 4.05084 -0.467959 -0.008097 0.239970
4.60558 6.09089 9.44254 -0.137890 -0.205043 -0.150243
18.40603 1.11958 9.44254 -0.137890 0.205043 -0.150243
7.43777 6.07255 3.59337 -0.151512 -0.275907 -0.067187
21.23822 1.13792 3.59337 -0.151512 0.275907 -0.067187
10.04849 2.46566 7.85311 0.095706 -0.050028 0.249647
23.84894 4.74481 7.85311 0.095706 0.050028 0.249647
1.78289 1.36726 2.99588 0.061947 -0.051900 -0.083120
15.58334 5.84321 2.99588 0.061947 0.051900 -0.083120
10.39767 1.36899 10.06479 0.168372 -0.040191 -0.595370
24.19812 5.84148 10.06479 0.168372 0.040191 -0.595370
4.27023 4.96378 7.28936 0.058773 -0.144243 0.011846
18.07068 2.24669 7.28936 0.058773 0.144243 0.011846
27.48607 1.73293 4.53123 0.054268 -0.092215 -0.270789
13.68562 5.47754 4.53123 0.054268 0.092215 -0.270789
12.28948 1.73472 8.51278 -0.053868 0.089000 0.201107
26.08993 5.47575 8.51278 -0.053868 -0.089000 0.201107
2.37907 5.33523 8.80885 0.075374 0.010168 -0.202135
16.17952 1.87524 8.80885 0.075374 -0.010168 -0.202135
1.59561 0.08728 5.08401 0.062251 0.160771 -0.277034
15.39606 7.12319 5.08401 0.062251 -0.160771 -0.277034
10.59171 0.11452 7.91422 0.104344 -0.017955 0.160242
24.39216 7.09595 7.91422 0.104344 0.017955 0.160242
4.05470 3.67458 9.38302 -0.076218 0.229848 -0.203609
17.85515 3.53589 9.38302 -0.076218 -0.229848 -0.203609
11.12255 3.39482 5.55428 0.019280 0.109731 0.015960
24.92300 3.81565 5.55428 0.019280 -0.109731 0.015960
1.82205 0.56363 7.82206 0.002239 0.007205 0.044261
15.62250 6.64684 7.82206 0.002239 -0.007205 0.044261
10.31956 0.55937 5.27690 -0.139964 -0.053644 -0.033957
24.12001 6.65110 5.27690 -0.139964 0.053644 -0.033957
12.83946 4.17086 9.58227 0.036556 -0.099288 -0.088662
26.63991 3.03961 9.58227 0.036556 0.099288 -0.088662
26.95290 5.79890 5.85679 0.004462 -0.089557 0.017276
13.15245 1.41157 5.85679 0.004462 0.089557 0.017276
12.80231 5.82527 7.23468 0.027118 0.075631 0.098677
26.60276 1.38520 7.23468 0.027118 -0.075631 0.098677
1.85164 2.22341 10.15853 0.048048 0.153523 -0.261999
15.65209 4.98706 10.15853 0.048048 -0.153523 -0.261999
4.89226 6.40556 2.87972 0.815968 -0.061403 0.006177
18.69271 0.80491 2.87972 0.815968 0.061403 0.006177
7.27706 6.52276 10.02369 -0.351995 0.172411 -0.257381
21.07751 0.68771 10.02369 -0.351995 -0.172411 -0.257381
7.36698 2.83440 7.25667 0.138868 -0.042448 -0.073644
21.16743 4.37607 7.25667 0.138868 0.042448 -0.073644
7.37852 7.17560 7.31824 0.021224 -0.002317 0.100242
21.17897 0.03487 7.31824 0.021224 0.002317 0.100242
4.73570 7.17994 5.79044 -0.013520 0.047939 0.180084
18.53615 0.03053 5.79044 -0.013520 -0.047939 0.180084
7.24875 3.57928 10.09362 -0.320771 -0.796979 -0.431018
21.04920 3.63119 10.09362 -0.320771 0.796979 -0.431018
5.15410 1.37982 8.38178 -0.106080 -0.016868 -0.090137
18.95455 5.83065 8.38178 -0.106080 0.016868 -0.090137
6.91922 1.38064 4.62335 -0.206949 -0.010447 -0.104459
20.71967 5.82983 4.62335 -0.206949 0.010447 -0.104459
9.44813 4.98694 8.97013 -0.087800 0.006031 -0.140596
23.24858 2.22353 8.97013 -0.087800 -0.006031 -0.140596
13.64343 7.00178 9.86903 -0.047493 0.072728 -0.054902
27.44388 0.20869 9.86903 -0.047493 -0.072728 -0.054902
26.56667 6.80880 2.39251 0.184867 0.027262 -0.068045
12.76622 0.40167 2.39251 0.184867 -0.027262 -0.068045
1.44159 3.16192 6.69070 0.075122 0.055939 -0.015692
15.24204 4.04855 6.69070 0.075122 -0.055939 -0.015692
26.60119 0.53438 3.65678 -0.067774 0.011694 0.049649
12.80074 6.67609 3.65678 -0.067774 -0.011694 0.049649
1.52163 4.14966 7.96586 0.055265 0.057150 0.069164
15.32208 3.06081 7.96586 0.055265 -0.057150 0.069164
27.09316 3.30842 3.97380 0.021962 0.035931 -0.036821
13.29271 3.90205 3.97380 0.021962 -0.035931 -0.036821
26.93426 3.95125 2.55902 -0.155513 -0.137243 -0.087454
13.13381 3.25922 2.55902 -0.155513 0.137243 -0.087454
9.50223 2.81111 3.10126 0.002791 0.038648 -0.011982
23.30268 4.39936 3.10126 0.002791 -0.038648 -0.011982
24.18709 5.13222 1.97748 -0.163338 -0.012249 -0.118118
10.38664 2.07825 1.97748 -0.163338 0.012249 -0.118118
26.73053 1.54146 6.28021 -0.083893 0.004300 -0.056291
12.93008 5.66901 6.28021 -0.083893 -0.004300 -0.056291
3.85915 2.49942 5.64075 0.213224 0.105114 0.004157
17.65960 4.71105 5.64075 0.213224 -0.105114 0.004157
4.62675 3.67857 6.38939 0.019653 -0.062973 -0.281899
18.42720 3.53190 6.38939 0.019653 0.062973 -0.281899
5.16459 2.77831 2.53822 0.421715 -0.335127 -0.123646
18.96504 4.43216 2.53822 0.421715 0.335127 -0.123646
4.92636 3.35163 4.00709 -0.061501 -0.133806 0.352769
18.72681 3.85884 4.00709 -0.061501 0.133806 0.352769
2.29268 4.14880 4.48500 -0.322651 -0.406084 0.394697
16.09313 3.06167 4.48500 -0.322651 0.406084 0.394697
7.44784 2.18511 4.36945 0.028172 -0.175778 0.028190
21.24829 5.02536 4.36945 0.028172 0.175778 0.028190
10.71123 3.15268 6.43061 -0.079979 0.026364 0.240758
24.51168 4.05779 6.43061 -0.079979 -0.026364 0.240758
10.62611 4.14532 5.14921 -0.101754 0.082322 0.021743
24.42656 3.06515 5.14921 -0.101754 -0.082322 0.021743
2.02251 6.90678 8.27682 0.038215 -0.100500 0.054584
15.82296 0.30369 8.27682 0.038215 0.100500 0.054584
10.12146 6.91038 4.82731 -0.059465 -0.116389 0.024233
23.92191 0.30009 4.82731 -0.059465 0.116389 0.024233
12.63034 3.30249 9.12489 -0.008183 -0.065849 -0.055475
26.43079 3.90798 9.12489 -0.008183 0.065849 -0.055475
1.86034 0.38122 6.86182 0.030236 -0.028061 -0.037345
15.66079 6.82925 6.86182 0.030236 0.028061 -0.037345
10.28699 0.39543 6.25915 0.006083 -0.039138 0.256012
24.08744 6.81504 6.25915 0.006083 0.039138 0.256012
12.77278 3.96835 10.52401 -0.072202 -0.011129 0.151278
26.57323 3.24212 10.52401 -0.072202 0.011129 0.151278
0.11152 6.40491 5.73241 -0.022360 0.050285 0.073982
13.91197 0.80556 5.73241 -0.022360 -0.050285 0.073982
12.00739 6.39822 7.39368 -0.072866 0.016310 0.076148
25.80784 0.81225 7.39368 -0.072866 -0.016310 0.076148
2.64345 2.81008 9.99926 0.004766 0.044354 -0.059459
16.44390 4.40039 9.99926 0.004766 -0.044354 -0.059459
12.97764 1.54039 6.82611 -0.058980 -0.017886 0.160674
26.77809 5.67008 6.82611 -0.058980 0.017886 0.160674
5.85424 6.13318 3.22167 0.408254 0.063099 -0.078715
19.65469 1.07729 3.22167 0.408254 -0.063099 -0.078715
6.37842 6.11082 9.94106 0.314636 -0.018560 0.065659
20.17887 1.09965 9.94106 0.314636 0.018560 0.065659
8.27980 2.51847 7.49461 0.130268 0.012591 0.087672
22.08025 4.69200 7.49461 0.130268 -0.012591 0.087672
5.00620 0.06489 2.47583 -0.017522 0.252589 0.022873
18.80665 7.14558 2.47583 -0.017522 -0.252589 0.022873
7.13466 0.05431 10.63313 0.098708 0.118915 -0.045654
20.93511 7.15616 10.63313 0.098708 -0.118915 -0.045654
7.52250 3.66844 6.74399 0.002688 0.073772 -0.026591
21.32295 3.54203 6.74399 0.002688 -0.073772 -0.026591
7.63261 6.37743 6.80809 0.071793 -0.148376 0.004232
21.43306 0.83304 6.80809 0.071793 0.148376 0.004232
4.51987 6.36290 6.33704 0.052851 -0.035783 0.071751
18.32032 0.84757 6.33704 0.052851 0.035783 0.071751
7.00390 2.74768 10.54855 0.034853 0.304187 -0.146202
20.80435 4.46279 10.54855 0.034853 -0.304187 -0.146202
7.44870 6.94991 8.29086 -0.007886 -0.022049 0.205289
21.24915 0.26056 8.29086 -0.007886 0.022049 0.205289
4.69101 6.94884 4.84813 0.019786 -0.024680 0.214261
18.49146 0.26163 4.84813 0.019786 0.024680 0.214261
7.19948 3.32035 9.13162 0.104578 0.359053 0.735981
20.99993 3.89012 9.13162 0.104578 -0.359053 0.735981
4.79302 0.55114 8.78530 -0.008564 0.025551 0.074911
18.59347 6.65933 8.78530 -0.008564 -0.025551 0.074911
7.37652 0.55189 4.33035 0.054496 0.156416 -0.003246
21.17697 6.65858 4.33035 0.054496 -0.156416 -0.003246
9.88035 4.18206 8.62022 0.057985 0.007339 0.037245
23.68080 3.02841 8.62022 0.057985 -0.007339 0.037245
2.21211 5.80834 4.46024 -0.433678 0.453402 0.411463
16.01256 1.40213 4.46024 -0.433678 -0.453402 0.411463
9.94408 5.76705 8.64681 0.073171 0.019261 0.005225
23.74453 1.44342 8.64681 0.073171 -0.019261 0.005225
4.71888 2.18844 8.75038 -0.056072 0.040335 0.132076
18.51933 5.02203 8.75038 -0.056072 -0.040335 0.132076
13.16789 6.80440 10.68745 -0.227699 0.009337 0.070748
26.96834 0.40607 10.68745 -0.227699 -0.009337 0.070748
13.13016 0.53991 9.43763 0.066837 0.069129 -0.125307
26.93061 6.67056 9.43763 0.066837 -0.069129 -0.125307
15.55140 5.13323 11.10499 0.118732 0.017768 0.182697
1.75095 2.07724 11.10499 0.118732 -0.017768 0.182697
11.67161 1.79671 4.52486 0.211167 -0.071773 -0.471269
25.47206 5.41376 4.52486 0.211167 0.071773 -0.471269
3.65255 4.97279 2.56319 0.427857 0.097746 -0.138870
17.45300 2.23768 2.56319 0.427857 -0.097746 -0.138870
6.11993 1.35351 6.62744 -0.047203 -0.020617 -0.256284
19.92038 5.85696 6.62744 -0.047203 0.020617 -0.256284
14.22582 5.40441 8.65139 -0.033877 0.002228 0.261053
0.42537 1.80606 8.65139 -0.033877 -0.002228 0.261053
-----------------------------------------------------------------------------------
total drift: 0.014789 -0.000000 0.058825
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1004.5359368322 eV
energy without entropy= -1004.5088607675 energy(sigma->0) = -1004.52239880
d Force = 0.4431612E+00[ 0.251E+00, 0.635E+00] d Energy = 0.4410439E+00 0.212E-02
d Force =-0.4779795E+02[-0.478E+02,-0.478E+02] d Ewald =-0.4781172E+02 0.138E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.441044 1 .order -0.443161 -0.635091 -0.251232
(g-gl).g = 0.163E+01 g.g = 0.193E+01 gl.gl = 0.275E+01
g(Force) = 0.193E+01 g(Stress)= 0.000E+00 ortho = 0.472E-01
gamma = 0.59153
trial = 0.32435
opt step = 0.54923 (harmonic = 0.53663) maximal distance =0.07331284
next E = -1004.622326 (d E = -0.52743)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.4523300E-01 (-0.3835031E+01)
number of electron 640.0000015 magnetization
augmentation part 48.8306135 magnetization
free energy = -0.995395451220E+03 energy without entropy= -0.995394780314E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4110988E+00 (-0.9471959E-01)
number of electron 640.0000016 magnetization
augmentation part 48.2093278 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0593
0.0593
free energy = -0.995806550045E+03 energy without entropy= -0.995740098448E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) : 0.3652060E+00 (-0.1004441E-01)
number of electron 640.0000015 magnetization
augmentation part 48.7788362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4627
0.8700 0.0555
free energy = -0.995441343997E+03 energy without entropy= -0.995426006888E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.5968375E-02 (-0.6780136E-02)
number of electron 640.0000015 magnetization
augmentation part 48.8120994 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6845
0.0558 1.3059 0.6919
free energy = -0.995447312372E+03 energy without entropy= -0.995446125276E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.8265434E-02 (-0.2454769E-02)
number of electron 640.0000015 magnetization
augmentation part 48.7797913 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8868
2.1377 0.9615 0.0558 0.3922
free energy = -0.995439046938E+03 energy without entropy= -0.995417944110E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.4799428E-02 (-0.6915806E-02)
number of electron 640.0000015 magnetization
augmentation part 48.8054673 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9265
2.3806 0.0558 0.9226 0.9226 0.3510
free energy = -0.995434247510E+03 energy without entropy= -0.995426255979E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3363314E-02 (-0.2430122E-03)
number of electron 640.0000015 magnetization
augmentation part 48.7912496 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9902
2.4383 0.0558 1.1233 1.1233 0.8445 0.3560
free energy = -0.995430884197E+03 energy without entropy= -0.995415267391E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.9638456E-03 (-0.8924305E-04)
number of electron 640.0000015 magnetization
augmentation part 48.7768125 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0320
2.2759 0.0558 1.3533 1.3533 0.9131 0.9131 0.3592
free energy = -0.995429920351E+03 energy without entropy= -0.995406483798E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.9651987E-04 (-0.3754781E-03)
number of electron 640.0000015 magnetization
augmentation part 48.7788092 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0859
2.4124 1.8325 0.0558 1.1977 1.0055 1.0055 0.8177 0.3599
free energy = -0.995429823831E+03 energy without entropy= -0.995406776237E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.6953662E-05 (-0.3953107E-04)
number of electron 640.0000015 magnetization
augmentation part 48.7708877 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0984
2.4961 1.9156 0.0558 1.3271 1.3271 0.9800 0.3601 0.7118 0.7118
free energy = -0.995429816877E+03 energy without entropy= -0.995402842474E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.8450072E-05 (-0.6194155E-05)
number of electron 640.0000015 magnetization
augmentation part 48.7708877 magnetization
free energy = -0.995429825328E+03 energy without entropy= -0.995403730195E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -98.3320 2 -98.3320 3 -98.9078 4 -98.9078 5 -97.1848
6 -97.1848 7 -97.4249 8 -97.4249 9 -78.6176 10 -78.6176
11 -77.7536 12 -77.7536 13 -77.8717 14 -77.8717 15 -78.0079
16 -78.0079 17 -79.3385 18 -79.3385 19 -77.8118 20 -77.8118
21 -79.2901 22 -79.2901 23 -79.2102 24 -79.2102 25 -78.9068
26 -78.9068 27 -81.3784 28 -81.3784 29 -80.6635 30 -80.6635
31 -76.9702 32 -76.9702 33 -78.1885 34 -78.1885 35 -76.9503
36 -76.9503 37 -78.3715 38 -78.3715 39 -76.5638 40 -76.5638
41 -77.2362 42 -77.2362 43 -78.6146 44 -78.6146 45 -77.0866
46 -77.0866 47 -76.9586 48 -76.9586 49 -78.5982 50 -78.5982
51 -76.8953 52 -76.8953 53 -77.0570 54 -77.0570 55 -78.1365
56 -78.1365 57 -77.7290 58 -77.7290 59 -77.9425 60 -77.9425
61 -77.9807 62 -77.9807 63 -78.3406 64 -78.3406 65 -77.9104
66 -77.9104 67 -78.2405 68 -78.2405 69 -81.5573 70 -81.5573
71 -76.6255 72 -76.6255 73 -77.9688 74 -77.9688 75 -77.4508
76 -77.4508 77 -78.5987 78 -78.5987 79 -76.0718 80 -76.0718
81 -77.6981 82 -77.6981 83 -78.6125 84 -78.6125 85 -75.7916
86 -75.7916 87 -78.2092 88 -78.2092 89 -43.7685 90 -43.7685
91 -41.6932 92 -41.6932 93 -42.3785 94 -42.3785 95 -40.9006
96 -40.9006 97 -42.2797 98 -42.2797 99 -43.7326 100 -43.7326
101 -42.2133 102 -42.2133 103 -43.6563 104 -43.6563 105 -41.8110
106 -41.8110 107 -42.3034 108 -42.3034 109 -41.4001 110 -41.4001
111 -45.6173 112 -45.6173 113 -43.5909 114 -43.5909 115 -43.6909
116 -43.6909 117 -41.9165 118 -41.9165 119 -41.2585 120 -41.2585
121 -41.6831 122 -41.6831 123 -40.8266 124 -40.8266 125 -41.4008
126 -41.4008 127 -40.9364 128 -40.9364 129 -41.6287 130 -41.6287
131 -41.0922 132 -41.0922 133 -42.3403 134 -42.3403 135 -42.1067
136 -42.1067 137 -41.1455 138 -41.1455 139 -41.2187 140 -41.2187
141 -41.5215 142 -41.5215 143 -43.2666 144 -43.2666 145 -40.0039
146 -40.0039 147 -41.1708 148 -41.1708 149 -45.7541 150 -45.7541
151 -40.9287 152 -40.9287 153 -41.2893 154 -41.2893 155 -41.1005
156 -41.1005 157 -41.4794 158 -41.4794 159 -40.4677 160 -40.4677
161 -40.3828 162 -40.3828 163 -42.9675 164 -42.9675 165 -39.6415
166 -39.6415 167 -41.0569 168 -41.0569 169 -42.0608 170 -42.0608
171 -39.7296 172 -39.7296 173 -43.6160 174 -43.6160 175 -39.6577
176 -39.6577 177 -41.0226 178 -41.0226 179 -42.5112 180 -42.5112
181 -41.1506 182 -41.1506 183 -42.6383 184 -42.6383 185 -42.3976
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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
43.200 49.618 0.004 -0.009 -0.004 0.005 -0.012 -0.005
49.618 56.993 0.004 -0.010 -0.004 0.006 -0.014 -0.006
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102384
Edisp (eV): -9.18471
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 135404.80612137812.27257************ 0.00000 0.00000 -559.47635
Hartree146827.30174147552.66582************ 0.00000 -0.00000 -110.68027
E(xc) -2948.29286 -2937.55842 -2938.80061 -0.00000 0.00000 -2.08360
Local ************************277296.76164 -0.00000 -0.00000 527.49456
n-local -1704.35361 -1699.47878 -1686.50006 0.00000 -0.00000 -3.93791
augment 448.69527 417.95132 410.55453 0.00000 0.00000 9.13966
Kinetic 12610.73326 12142.27959 12036.16275 -0.00000 0.00000 131.23888
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.43695 -12.69394 -9.76771 0.00000 0.00000 -0.19154
-------------------------------------------------------------------------------------
Total -4.80776 -2.58223 -6.39973 0.00000 0.00000 -8.49658
in kB -1.68282 -0.90384 -2.24005 0.00000 0.00000 -2.97399
external pressure = -1.61 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.299E+01 0.281E+01 -.268E+01 -.198E+01 -.217E+01 0.432E+01 -.110E+01 -.607E+00 -.198E+01 0.564E-02 0.793E-04 0.108E-01
0.280E+01 0.154E+01 -.179E+03 -.278E+01 -.164E+01 0.179E+03 -.478E-01 0.920E-01 0.778E+00 -.472E-02 -.185E-03 0.432E-02
0.280E+01 -.154E+01 -.179E+03 -.278E+01 0.164E+01 0.179E+03 -.478E-01 -.920E-01 0.778E+00 -.472E-02 0.185E-03 0.432E-02
-----------------------------------------------------------------------------------------------
0.811E+01 0.108E-09 0.143E+03 -.766E-12 -.848E-13 0.398E-11 -.822E+01 0.000E+00 -.146E+03 0.930E-01 0.142E-11 0.296E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.26866 5.01284 4.31433 -0.167558 -0.060558 0.139803
22.06911 2.19763 4.31433 -0.167558 0.060558 0.139803
1.35913 1.41583 4.39715 0.165259 -0.041994 0.390804
15.15958 5.79464 4.39715 0.165259 0.041994 0.390804
10.78996 1.41820 8.66301 -0.008742 -0.084988 -0.805093
24.59041 5.79227 8.66301 -0.008742 0.084988 -0.805093
3.85105 5.01763 8.75733 -0.397609 -0.165455 -0.135029
17.65150 2.19284 8.75733 -0.397609 0.165455 -0.135029
2.10592 2.49734 5.14239 0.027291 -0.010490 -0.268936
15.90637 4.71313 5.14239 0.027291 0.010490 -0.268936
7.84968 4.97935 5.73312 -0.141319 -0.048037 -0.179672
21.65013 2.23112 5.73312 -0.141319 0.048037 -0.179672
9.71669 5.35519 4.21309 -0.257026 0.238565 -0.231233
23.51714 1.85528 4.21309 -0.257026 -0.238565 -0.231233
8.06117 3.67800 3.66154 -0.088353 -0.056869 -0.145280
21.86162 3.53247 3.66154 -0.088353 0.056869 -0.145280
26.10397 6.99587 3.21418 -0.166410 0.097447 0.430639
12.30352 0.21460 3.21418 -0.166410 -0.097447 0.430639
1.00755 3.40955 7.53431 -0.069558 -0.022539 0.062761
14.80800 3.80092 7.53431 -0.069558 0.022539 0.062761
26.96046 4.17973 3.49300 0.030694 0.145266 0.495803
13.16001 3.03074 3.49300 0.030694 -0.145266 0.495803
10.29452 2.23098 2.92276 -0.025954 0.240908 0.563561
24.09497 4.97949 2.92276 -0.025954 -0.240908 0.563561
4.75779 2.92997 5.69103 -0.014836 -0.005202 -0.062808
18.55824 4.28050 5.69103 -0.014836 0.005202 -0.062808
4.82744 3.53339 3.00784 -0.280828 0.366945 0.476066
18.62789 3.67708 3.00784 -0.280828 -0.366945 0.476066
2.56784 4.98909 4.05777 -0.004572 -0.062736 -0.325941
16.36829 2.22138 4.05777 -0.004572 0.062736 -0.325941
4.59995 6.08701 9.43677 0.030790 -0.018232 -0.010233
18.40040 1.12346 9.43677 0.030790 0.018232 -0.010233
7.42923 6.06589 3.59138 -0.174273 -0.175052 -0.129325
21.22968 1.14458 3.59138 -0.174273 0.175052 -0.129325
10.05277 2.46167 7.85107 0.031983 0.073012 0.183763
23.85322 4.74880 7.85107 0.031983 -0.073012 0.183763
1.78576 1.36574 2.99481 0.132695 -0.057671 -0.350444
15.58621 5.84473 2.99481 0.132695 0.057671 -0.350444
10.40121 1.36792 10.05578 0.079223 -0.055771 -0.276382
24.20166 5.84255 10.05578 0.079223 0.055771 -0.276382
4.27045 4.95982 7.28996 0.095870 -0.110430 -0.075910
18.07090 2.25065 7.28996 0.095870 0.110430 -0.075910
27.48989 1.73124 4.52514 -0.069217 -0.072795 -0.277990
13.68944 5.47923 4.52514 -0.069217 0.072795 -0.277990
12.28684 1.73439 8.51416 0.189725 0.150620 0.157980
26.08729 5.47608 8.51416 0.189725 -0.150620 0.157980
2.37921 5.33463 8.80272 0.021947 0.028159 -0.196544
16.17966 1.87584 8.80272 0.021947 -0.028159 -0.196544
1.59654 0.08902 5.07782 0.075529 0.126824 -0.241184
15.39699 7.12145 5.07782 0.075529 -0.126824 -0.241184
10.59702 0.11853 7.90943 0.104464 -0.134396 0.130313
24.39747 7.09194 7.90943 0.104464 0.134396 0.130313
4.04842 3.67625 9.37893 -0.025144 0.069326 -0.122599
17.84887 3.53422 9.37893 -0.025144 -0.069326 -0.122599
11.11954 3.39708 5.55550 0.092121 0.054983 -0.009702
24.91999 3.81339 5.55550 0.092121 -0.054983 -0.009702
1.82172 0.56152 7.82330 -0.005475 0.035023 0.096523
15.62217 6.64895 7.82330 -0.005475 -0.035023 0.096523
10.31854 0.55591 5.27876 -0.131237 0.001840 -0.108333
24.11899 6.65456 5.27876 -0.131237 -0.001840 -0.108333
12.84095 4.16628 9.58558 0.080881 0.032628 -0.439256
26.64140 3.04419 9.58558 0.080881 -0.032628 -0.439256
26.95503 5.79759 5.85961 -0.067461 -0.135391 -0.093557
13.15458 1.41288 5.85961 -0.067461 0.135391 -0.093557
12.80297 5.82773 7.23417 -0.013655 0.112152 0.232473
26.60342 1.38274 7.23417 -0.013655 -0.112152 0.232473
1.85052 2.22568 10.16045 0.211506 0.292176 -0.551422
15.65097 4.98479 10.16045 0.211506 -0.292176 -0.551422
4.91087 6.40391 2.86311 0.526470 -0.664528 0.273588
18.71132 0.80656 2.86311 0.526470 0.664528 0.273588
7.27827 6.53283 10.01597 -0.587393 -0.110925 -0.384066
21.07872 0.67764 10.01597 -0.587393 0.110925 -0.384066
7.36836 2.83091 7.25030 0.170987 -0.026992 -0.026895
21.16881 4.37956 7.25030 0.170987 0.026992 -0.026895
7.37857 7.17305 7.31925 -0.008015 0.089046 0.181502
21.17902 0.03742 7.31925 -0.008015 -0.089046 0.181502
4.73292 7.17814 5.79247 0.028575 0.169395 0.440797
18.53337 0.03233 5.79247 0.028575 -0.169395 0.440797
7.24458 3.57414 10.10498 -0.152412 -0.265500 -1.235937
21.04503 3.63633 10.10498 -0.152412 0.265500 -1.235937
5.14932 1.37970 8.37960 -0.121824 0.000973 -0.067228
18.94977 5.83077 8.37960 -0.121824 -0.000973 -0.067228
6.91477 1.38061 4.61327 -0.256131 -0.014191 -0.032021
20.71522 5.82986 4.61327 -0.256131 0.014191 -0.032021
9.44684 4.98752 8.96610 -0.213471 -0.017673 -0.058040
23.24729 2.22295 8.96610 -0.213471 0.017673 -0.058040
13.64009 7.00429 9.87267 0.146084 0.082721 -0.336032
27.44054 0.20618 9.87267 0.146084 -0.082721 -0.336032
26.57092 6.81430 2.39557 0.322485 -0.052012 -0.327222
12.77047 0.39617 2.39557 0.322485 0.052012 -0.327222
1.44240 3.16258 6.69307 0.091509 0.055541 -0.051154
15.24285 4.04789 6.69307 0.091509 -0.055541 -0.051154
26.60055 0.53451 3.65734 -0.090757 -0.017046 0.034120
12.80010 6.67596 3.65734 -0.090757 0.017046 0.034120
1.52322 4.15091 7.96852 0.059487 0.063632 0.062784
15.32367 3.05956 7.96852 0.059487 -0.063632 0.062784
27.09276 3.30847 3.97229 0.033942 0.051753 -0.041317
13.29231 3.90200 3.97229 0.033942 -0.051753 -0.041317
26.93134 3.94685 2.56239 -0.173669 -0.211393 -0.439940
13.13089 3.26362 2.56239 -0.173669 0.211393 -0.439940
9.50088 2.81335 3.10309 0.051099 0.004024 -0.026364
23.30133 4.39712 3.10309 0.051099 -0.004024 -0.026364
24.18087 5.13048 1.97953 -0.131258 0.034736 -0.357935
10.38042 2.07999 1.97953 -0.131258 -0.034736 -0.357935
26.72904 1.54182 6.28265 -0.076532 0.018355 -0.171338
12.92859 5.66865 6.28265 -0.076532 -0.018355 -0.171338
3.86219 2.49933 5.64388 0.135149 0.102115 -0.013493
17.66264 4.71114 5.64388 0.135149 -0.102115 -0.013493
4.62783 3.67616 6.38680 -0.026341 0.126830 -0.140781
18.42828 3.53431 6.38680 -0.026341 -0.126830 -0.140781
5.17089 2.78119 2.54324 0.643681 -0.788376 -0.361816
18.97134 4.42928 2.54324 0.643681 0.788376 -0.361816
4.92320 3.35403 4.00741 0.004774 -0.269998 0.603921
18.72365 3.85644 4.00741 0.004774 0.269998 0.603921
2.29517 4.14761 4.48497 -0.505277 -0.662169 0.632226
16.09562 3.06286 4.48497 -0.505277 0.662169 0.632226
7.44979 2.18333 4.37223 0.045305 -0.134634 -0.000066
21.25024 5.02714 4.37223 0.045305 0.134634 -0.000066
10.71267 3.15203 6.43243 -0.120260 0.041647 0.281670
24.51312 4.05844 6.43243 -0.120260 -0.041647 0.281670
10.62522 4.14621 5.14983 -0.143275 0.121870 0.016635
24.42567 3.06426 5.14983 -0.143275 -0.121870 0.016635
2.02474 6.90475 8.27776 0.033020 -0.108400 0.051854
15.82519 0.30572 8.27776 0.033020 0.108400 0.051854
10.11947 6.90834 4.82803 -0.064391 -0.135415 0.033659
23.91992 0.30213 4.82803 -0.064391 0.135415 0.033659
12.62888 3.30146 9.12636 -0.009970 -0.098786 -0.068705
26.42933 3.90901 9.12636 -0.009970 0.098786 -0.068705
1.86103 0.38099 6.86422 0.031354 -0.039568 -0.101378
15.66148 6.82948 6.86422 0.031354 0.039568 -0.101378
10.28762 0.39733 6.26074 -0.002262 -0.079690 0.325586
24.08807 6.81314 6.26074 -0.002262 0.079690 0.325586
12.77024 3.96707 10.52059 -0.098138 -0.083196 0.506979
26.57069 3.24340 10.52059 -0.098138 0.083196 0.506979
0.10979 6.40543 5.73451 0.041065 0.097745 0.076610
13.91024 0.80504 5.73451 0.041065 -0.097745 0.076610
12.00496 6.39841 7.39681 -0.042693 -0.004548 0.058703
25.80541 0.81206 7.39681 -0.042693 0.004548 0.058703
2.64678 2.81325 9.99757 -0.132649 -0.050602 -0.041479
16.44723 4.39722 9.99757 -0.132649 0.050602 -0.041479
12.97391 1.54044 6.82527 -0.042731 -0.016852 0.268183
26.77436 5.67003 6.82527 -0.042731 0.016852 0.268183
5.86247 6.13677 3.22415 0.583716 0.053791 -0.082624
19.66292 1.07370 3.22415 0.583716 -0.053791 -0.082624
6.37750 6.10824 9.94550 0.560030 0.089217 0.058017
20.17795 1.10223 9.94550 0.560030 -0.089217 0.058017
8.28077 2.51972 7.49731 0.135317 0.010496 0.077369
22.08122 4.69075 7.49731 0.135317 -0.010496 0.077369
5.00459 0.06182 2.48277 0.078155 0.871397 -0.237184
18.80504 7.14865 2.48277 0.078155 -0.871397 -0.237184
7.13531 0.05499 10.63034 0.085077 0.282225 0.083386
20.93576 7.15548 10.63034 0.085077 -0.282225 0.083386
7.52328 3.66958 6.74574 0.005076 0.086472 -0.050792
21.32373 3.54089 6.74574 0.005076 -0.086472 -0.050792
7.63318 6.37733 6.81065 0.105526 -0.246339 -0.049172
21.43363 0.83314 6.81065 0.105526 0.246339 -0.049172
4.52164 6.36194 6.34113 0.038733 -0.071098 0.077813
18.32209 0.84853 6.34113 0.038733 0.071098 0.077813
7.00274 2.74898 10.54191 -0.152499 -0.337174 0.235959
20.80319 4.46149 10.54191 -0.152499 0.337174 0.235959
7.44852 6.95024 8.29426 -0.007728 -0.021644 0.179922
21.24897 0.26023 8.29426 -0.007728 0.021644 0.179922
4.69116 6.94936 4.85551 0.011727 -0.095881 -0.047659
18.49161 0.26111 4.85551 0.011727 0.095881 -0.047659
7.19963 3.31819 9.12988 0.128607 0.494318 1.159859
21.00008 3.89228 9.12988 0.128607 -0.494318 1.159859
4.79394 0.55000 8.78753 -0.008282 0.054044 0.062046
18.59439 6.66047 8.78753 -0.008282 -0.054044 0.062046
7.37873 0.55328 4.33193 0.068706 0.122402 -0.026134
21.17918 6.65719 4.33193 0.068706 -0.122402 -0.026134
9.88203 4.18440 8.62206 0.103996 -0.084057 0.001176
23.68248 3.02607 8.62206 0.103996 0.084057 0.001176
2.21331 5.81041 4.46088 -0.672454 0.764256 0.672919
16.01376 1.40006 4.46088 -0.672454 -0.764256 0.672919
9.94505 5.76472 8.64809 0.139796 0.132969 -0.040527
23.74550 1.44575 8.64809 0.139796 -0.132969 -0.040527
4.71906 2.19023 8.75267 -0.046558 0.003102 0.121219
18.51951 5.02024 8.75267 -0.046558 -0.003102 0.121219
13.16278 6.80905 10.68303 -0.388967 -0.064086 0.353255
26.96323 0.40142 10.68303 -0.388967 0.064086 0.353255
13.13050 0.54016 9.43696 0.048720 0.103003 -0.135847
26.93095 6.67031 9.43696 0.048720 -0.103003 -0.135847
15.55687 5.13191 11.10245 0.083888 0.064815 0.441831
1.75642 2.07856 11.10245 0.083888 -0.064815 0.441831
11.66893 1.79514 4.53381 0.244902 -0.062048 -0.566685
25.46938 5.41533 4.53381 0.244902 0.062048 -0.566685
3.66725 4.97465 2.59321 0.342968 0.098951 -0.170476
17.46770 2.23582 2.59321 0.342968 -0.098951 -0.170476
6.12499 1.35280 6.63373 -0.080044 -0.039733 -0.308482
19.92544 5.85767 6.63373 -0.080044 0.039733 -0.308482
14.22543 5.40411 8.64963 -0.034693 0.001196 0.301588
0.42498 1.80636 8.64963 -0.034693 -0.001196 0.301588
-----------------------------------------------------------------------------------
total drift: -0.013769 0.000000 -0.013993
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1004.6145383005 eV
energy without entropy= -1004.5884431684 energy(sigma->0) = -1004.60149073
d Force = 0.7965687E-01[-0.149E-01, 0.174E+00] d Energy = 0.7860147E-01 0.106E-02
d Force =-0.3314011E+02[-0.331E+02,-0.332E+02] d Ewald =-0.3314476E+02 0.465E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2857302E+00 (-0.7028358E+01)
number of electron 640.0000012 magnetization
augmentation part 48.8611187 magnetization
free energy = -0.995715547063E+03 energy without entropy= -0.995715235070E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2593316E+00 (-0.1584412E+00)
number of electron 640.0000013 magnetization
augmentation part 48.5143947 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1200
0.1200
free energy = -0.995974878692E+03 energy without entropy= -0.995896544160E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) : 0.1357364E+00 (-0.8963683E-01)
number of electron 640.0000012 magnetization
augmentation part 48.8381345 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4956
0.8909 0.1002
free energy = -0.995839142255E+03 energy without entropy= -0.995838957840E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1438615E-01 (-0.2928151E-02)
number of electron 640.0000012 magnetization
augmentation part 48.8443565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0306
0.1014 0.9702 2.0203
free energy = -0.995824756109E+03 energy without entropy= -0.995823975306E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1506003E-01 (-0.3099775E-02)
number of electron 640.0000012 magnetization
augmentation part 48.8412923 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0839
2.3332 0.1014 0.9506 0.9506
free energy = -0.995809696076E+03 energy without entropy= -0.995803796718E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.2608871E-02 (-0.6848186E-03)
number of electron 640.0000012 magnetization
augmentation part 48.8347493 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1170
2.4255 0.1014 1.1056 1.1056 0.8470
free energy = -0.995807087205E+03 energy without entropy= -0.995795516846E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.6293197E-03 (-0.6055073E-04)
number of electron 640.0000012 magnetization
augmentation part 48.8273403 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1924
2.4131 0.1014 1.3383 1.3383 0.9818 0.9818
free energy = -0.995806457885E+03 energy without entropy= -0.995791449627E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.2059304E-03 (-0.6373339E-04)
number of electron 640.0000012 magnetization
augmentation part 48.8224732 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1943
2.5505 0.1014 1.4567 1.2303 1.2303 1.0124 0.7784
free energy = -0.995806251955E+03 energy without entropy= -0.995788065529E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.3956583E-04 (-0.8555781E-05)
number of electron 640.0000012 magnetization
augmentation part 48.8211871 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1742
2.3710 0.1014 1.7130 1.3485 1.3485 0.8193 0.8458 0.8458
free energy = -0.995806291521E+03 energy without entropy= -0.995787281048E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.9880685E-05 (-0.9480862E-06)
number of electron 640.0000012 magnetization
augmentation part 48.8211871 magnetization
free energy = -0.995806301401E+03 energy without entropy= -0.995787938080E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -98.3325 2 -98.3325 3 -98.9003 4 -98.9003 5 -97.1616
6 -97.1616 7 -97.4125 8 -97.4125 9 -78.6458 10 -78.6458
11 -77.7646 12 -77.7646 13 -77.8827 14 -77.8827 15 -77.9920
16 -77.9920 17 -79.3218 18 -79.3218 19 -77.8057 20 -77.8057
21 -79.2610 22 -79.2610 23 -79.1967 24 -79.1967 25 -78.9592
26 -78.9592 27 -81.4019 28 -81.4019 29 -80.6096 30 -80.6096
31 -76.9308 32 -76.9308 33 -78.2063 34 -78.2063 35 -76.9742
36 -76.9742 37 -78.3151 38 -78.3151 39 -76.4683 40 -76.4683
41 -77.2220 42 -77.2220 43 -78.5906 44 -78.5906 45 -77.0972
46 -77.0972 47 -76.9857 48 -76.9857 49 -78.6392 50 -78.6392
51 -76.9241 52 -76.9241 53 -77.0703 54 -77.0703 55 -78.1382
56 -78.1382 57 -77.7329 58 -77.7329 59 -77.9359 60 -77.9359
61 -77.9749 62 -77.9749 63 -78.3549 64 -78.3549 65 -77.9124
66 -77.9124 67 -78.2347 68 -78.2347 69 -81.5736 70 -81.5736
71 -76.6632 72 -76.6632 73 -77.9677 74 -77.9677 75 -77.4393
76 -77.4393 77 -78.6483 78 -78.6483 79 -76.0066 80 -76.0066
81 -77.6988 82 -77.6988 83 -78.6651 84 -78.6651 85 -75.7043
86 -75.7043 87 -78.2074 88 -78.2074 89 -43.6834 90 -43.6834
91 -41.6919 92 -41.6919 93 -42.3728 94 -42.3728 95 -40.8679
96 -40.8679 97 -42.2798 98 -42.2798 99 -43.6370 100 -43.6370
101 -42.2138 102 -42.2138 103 -43.5550 104 -43.5550 105 -41.7952
106 -41.7952 107 -42.4067 108 -42.4067 109 -41.5304 110 -41.5304
111 -45.5157 112 -45.5157 113 -43.6677 114 -43.6677 115 -43.6045
116 -43.6045 117 -41.9546 118 -41.9546 119 -41.2188 120 -41.2188
121 -41.7011 122 -41.7011 123 -40.8091 124 -40.8091 125 -41.4007
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102362
Edisp (eV): -9.18211
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 135506.39257137917.48969************ -0.00000 -0.00000 -528.86661
Hartree146917.63564147644.44432************ 0.00000 -0.00000 -95.19405
E(xc) -2949.16623 -2938.42656 -2939.61061 0.00000 0.00000 -2.00306
Local ************************277460.21135 0.00000 0.00000 485.42724
n-local -1704.89431 -1699.36461 -1687.94458 0.00000 -0.00000 -4.32500
augment 449.10041 418.29493 411.19344 0.00000 -0.00000 9.04999
Kinetic 12614.55788 12144.09783 12043.20180 0.00000 -0.00000 129.78936
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.43795 -12.68148 -9.74194 0.00000 -0.00000 -0.16944
-------------------------------------------------------------------------------------
Total -0.58489 0.41002 -5.99289 0.00000 0.00000 -6.29157
in kB -0.20472 0.14352 -2.09764 0.00000 0.00000 -2.20219
external pressure = -0.72 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.291E+02 0.261E+01 0.327E+03 -.272E+02 -.243E+01 -.321E+03 -.180E+01 -.258E+00 -.611E+01 0.291E-02 0.129E-03 0.132E-02
0.311E+01 -.307E+01 -.258E+01 -.204E+01 0.240E+01 0.433E+01 -.118E+01 0.634E+00 -.207E+01 -.173E-03 -.833E-04 0.204E-02
0.311E+01 0.307E+01 -.258E+01 -.204E+01 -.240E+01 0.433E+01 -.118E+01 -.634E+00 -.207E+01 -.173E-03 0.833E-04 0.204E-02
0.290E+01 0.133E+01 -.180E+03 -.289E+01 -.145E+01 0.179E+03 -.407E-01 0.108E+00 0.773E+00 0.141E-02 0.232E-04 0.174E-02
0.290E+01 -.133E+01 -.180E+03 -.289E+01 0.145E+01 0.179E+03 -.407E-01 -.108E+00 0.773E+00 0.141E-02 -.232E-04 0.174E-02
-----------------------------------------------------------------------------------------------
0.491E+01 0.985E-10 0.139E+03 -.846E-12 -.193E-12 -.455E-12 -.495E+01 0.000E+00 -.140E+03 0.366E-01 -.267E-11 0.936E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.26251 5.01241 4.30955 -0.220776 -0.181774 0.056110
22.06296 2.19806 4.30955 -0.220776 0.181774 0.056110
1.36257 1.41524 4.39325 0.050328 0.030507 -0.039693
15.16302 5.79523 4.39325 0.050328 -0.030507 -0.039693
10.79625 1.41797 8.65003 -0.089641 -0.093593 -0.286076
24.59670 5.79250 8.65003 -0.089641 0.093593 -0.286076
3.84548 5.01407 8.75172 -0.197868 0.001355 -0.174368
17.64593 2.19640 8.75172 -0.197868 -0.001355 -0.174368
2.10390 2.49774 5.13013 0.143822 0.117033 -0.093674
15.90435 4.71273 5.13013 0.143822 -0.117033 -0.093674
7.84344 4.97799 5.72440 -0.182594 -0.051808 -0.010799
21.64389 2.23248 5.72440 -0.182594 0.051808 -0.010799
9.70368 5.36145 4.20499 -0.064830 0.279943 -0.224358
23.50413 1.84902 4.20499 -0.064830 -0.279943 -0.224358
8.06278 3.67720 3.65583 -0.119770 -0.105617 -0.136684
21.86323 3.53327 3.65583 -0.119770 0.105617 -0.136684
26.10383 6.99662 3.21520 -0.065941 0.009101 0.171249
12.30338 0.21385 3.21520 -0.065941 -0.009101 0.171249
1.00715 3.41231 7.53584 -0.013482 -0.024363 0.027576
14.80760 3.79816 7.53584 -0.013482 0.024363 0.027576
26.96647 4.18050 3.49371 -0.010030 0.130941 0.207943
13.16602 3.02997 3.49371 -0.010030 -0.130941 0.207943
10.29546 2.23871 2.92726 0.058842 0.141427 0.175014
24.09591 4.97176 2.92726 0.058842 -0.141427 0.175014
4.75173 2.94568 5.68218 0.202309 -0.261132 -0.230887
18.55218 4.26479 5.68218 0.202309 0.261132 -0.230887
4.82224 3.52123 3.02095 -0.114022 0.002692 -0.080582
18.62269 3.68924 3.02095 -0.114022 -0.002692 -0.080582
2.53983 4.98958 4.06190 0.076936 -0.032387 -0.419844
16.34028 2.22089 4.06190 0.076936 0.032387 -0.419844
4.59353 6.08210 9.42967 0.081232 0.068733 0.056805
18.39398 1.12837 9.42967 0.081232 -0.068733 0.056805
7.41666 6.05557 3.58729 -0.181127 -0.043770 -0.171812
21.21711 1.15490 3.58729 -0.181127 0.043770 -0.171812
10.05836 2.45780 7.85099 -0.087810 0.283943 -0.075856
23.85881 4.75267 7.85099 -0.087810 -0.283943 -0.075856
1.79095 1.36316 2.98896 0.129360 -0.059025 -0.288082
15.59140 5.84731 2.98896 0.129360 0.059025 -0.288082
10.40652 1.36590 10.04131 0.024607 -0.079330 -0.161062
24.20697 5.84457 10.04131 0.024607 0.079330 -0.161062
4.27196 4.95360 7.28969 0.092509 -0.079169 -0.186533
18.07241 2.25687 7.28969 0.092509 0.079169 -0.186533
27.49360 1.72825 4.51418 -0.122802 -0.064361 -0.215201
13.69315 5.48222 4.51418 -0.122802 0.064361 -0.215201
12.28613 1.73594 8.51788 0.447276 0.190206 -0.011184
26.08658 5.47453 8.51788 0.447276 -0.190206 -0.011184
2.37967 5.33428 8.79276 -0.215320 0.059273 -0.192815
16.18012 1.87619 8.79276 -0.215320 -0.059273 -0.192815
1.59865 0.09278 5.06720 0.132349 -0.084003 -0.038996
15.39910 7.11769 5.06720 0.132349 0.084003 -0.038996
10.60480 0.12164 7.90534 0.086776 -0.352801 -0.084231
24.40525 7.08883 7.90534 0.086776 0.352801 -0.084231
4.04050 3.67917 9.37240 0.002382 -0.187852 -0.000745
17.84095 3.53130 9.37240 0.002382 0.187852 -0.000745
11.11709 3.40051 5.55684 0.063645 0.001061 0.071415
24.91754 3.80996 5.55684 0.063645 -0.001061 0.071415
1.82124 0.55941 7.82605 0.002588 -0.008741 0.042281
15.62169 6.65106 7.82605 0.002588 0.008741 0.042281
10.31560 0.55176 5.27960 -0.111717 0.039179 0.020222
24.11605 6.65871 5.27960 -0.111717 -0.039179 0.020222
12.84380 4.16116 9.58387 0.078121 0.080184 -0.172029
26.64425 3.04931 9.58387 0.078121 -0.080184 -0.172029
26.95673 5.79425 5.86181 -0.058826 -0.113380 -0.072147
13.15628 1.41622 5.86181 -0.058826 0.113380 -0.072147
12.80359 5.83216 7.23658 -0.008299 0.101600 0.126917
26.60404 1.37831 7.23658 -0.008299 -0.101600 0.126917
1.85192 2.23221 10.15561 0.119271 0.180044 -0.109021
15.65237 4.97826 10.15561 0.119271 -0.180044 -0.109021
4.94019 6.39330 2.84658 0.195105 -0.234036 0.044300
18.74064 0.81717 2.84658 0.195105 0.234036 0.044300
7.27210 6.54355 10.00165 -0.357229 0.055158 -0.266342
21.07255 0.66692 10.00165 -0.357229 -0.055158 -0.266342
7.37225 2.82635 7.24227 0.204517 0.022150 -0.037390
21.17270 4.38412 7.24227 0.204517 -0.022150 -0.037390
7.37852 7.17112 7.32284 0.032778 -0.003379 0.126390
21.17897 0.03935 7.32284 0.032778 0.003379 0.126390
4.72994 7.17817 5.80064 0.038985 0.210337 0.386069
18.53039 0.03230 5.80064 0.038985 -0.210337 0.386069
7.23756 3.56448 10.10265 -0.027265 0.260362 -0.755284
21.03801 3.64599 10.10265 -0.027265 -0.260362 -0.755284
5.14195 1.37956 8.37609 -0.144987 0.069975 -0.039584
18.94240 5.83091 8.37609 -0.144987 -0.069975 -0.039584
6.90607 1.38039 4.60068 -0.238243 -0.018065 0.003466
20.70652 5.83008 4.60068 -0.238243 0.018065 0.003466
9.44250 4.98799 8.96047 -0.143748 0.010576 -0.093844
23.24295 2.22248 8.96047 -0.143748 -0.010576 -0.093844
13.63796 7.00840 9.87271 0.100737 -0.040201 -0.134579
27.43841 0.20207 9.87271 0.100737 0.040201 -0.134579
26.58025 6.82027 2.39502 0.185327 -0.028850 -0.109855
12.77980 0.39020 2.39502 0.185327 0.028850 -0.109855
1.44456 3.16411 6.69527 0.062146 0.075616 -0.002499
15.24501 4.04636 6.69527 0.062146 -0.075616 -0.002499
26.59861 0.53445 3.65847 -0.059945 0.036814 0.076516
12.79816 6.67602 3.65847 -0.059945 -0.036814 0.076516
1.52592 4.15325 7.97254 0.019576 0.021743 0.027903
15.32637 3.05722 7.97254 0.019576 -0.021743 0.027903
27.09272 3.30919 3.96993 0.056699 -0.000945 0.018648
13.29227 3.90128 3.96993 0.056699 0.000945 0.018648
26.92555 3.93878 2.56075 -0.172200 -0.125790 -0.207484
13.12510 3.27169 2.56075 -0.172200 0.125790 -0.207484
9.49992 2.81610 3.10495 -0.012381 0.058111 0.015381
23.30037 4.39437 3.10495 -0.012381 -0.058111 0.015381
24.17166 5.12883 1.97736 -0.136350 0.000296 -0.012467
10.37121 2.08164 1.97736 -0.136350 -0.000296 -0.012467
26.72623 1.54250 6.28338 -0.095674 0.001652 -0.070580
12.92578 5.66797 6.28338 -0.095674 -0.001652 -0.070580
3.86762 2.50055 5.64750 -0.010930 0.058184 -0.033525
17.66807 4.70992 5.64750 -0.010930 -0.058184 -0.033525
4.62878 3.67490 6.38185 -0.076049 0.368685 0.059097
18.42923 3.53557 6.38185 -0.076049 -0.368685 0.059097
5.18687 2.77444 2.54461 0.469511 -0.350831 -0.041270
18.98732 4.43603 2.54461 0.469511 0.350831 -0.041270
4.91945 3.35342 4.01565 0.059637 -0.393966 0.841230
18.71990 3.85705 4.01565 0.059637 0.393966 0.841230
2.29160 4.13758 4.49315 -0.513667 -0.490414 0.598058
16.09205 3.07289 4.49315 -0.513667 0.490414 0.598058
7.45274 2.17943 4.37560 0.028639 -0.086063 -0.017809
21.25319 5.03104 4.37560 0.028639 0.086063 -0.017809
10.71286 3.15180 6.43829 -0.092786 0.092680 0.161385
24.51331 4.05867 6.43829 -0.092786 -0.092680 0.161385
10.62227 4.14887 5.15079 -0.143549 0.099477 0.037783
24.42272 3.06160 5.15079 -0.143549 -0.099477 0.037783
2.02787 6.90090 8.27957 0.013817 -0.059703 0.020548
15.82832 0.30957 8.27957 0.013817 0.059703 0.020548
10.11623 6.90412 4.82933 -0.069317 -0.140441 0.048817
23.91668 0.30635 4.82933 -0.069317 0.140441 0.048817
12.62698 3.29893 9.12724 -0.018981 -0.168340 -0.106578
26.42743 3.91154 9.12724 -0.018981 0.168340 -0.106578
1.86227 0.38020 6.86579 0.029207 -0.030073 -0.035978
15.66272 6.83027 6.86579 0.029207 0.030073 -0.035978
10.28835 0.39859 6.26688 -0.002685 -0.099743 0.172229
24.08880 6.81188 6.26688 -0.002685 0.099743 0.172229
12.76590 3.96446 10.52304 -0.086065 -0.035887 0.290099
26.56635 3.24601 10.52304 -0.086065 0.035887 0.290099
0.10823 6.40733 5.73805 0.002202 0.068357 0.091359
13.90868 0.80314 5.73805 0.002202 -0.068357 0.091359
12.00146 6.39858 7.40135 -0.016043 -0.021361 0.041515
25.80191 0.81189 7.40135 -0.016043 0.021361 0.041515
2.64908 2.81642 9.99500 -0.085296 -0.010403 -0.072232
16.44953 4.39405 9.99500 -0.085296 0.010403 -0.072232
12.96884 1.54029 6.82774 -0.006999 -0.022537 0.244411
26.76929 5.67018 6.82774 -0.006999 0.022537 0.244411
5.87998 6.14180 3.22608 0.883562 -0.008492 -0.035075
19.68043 1.06867 3.22608 0.883562 0.008492 -0.035075
6.38366 6.10628 9.95162 0.325148 -0.011740 0.016268
20.18411 1.10419 9.95162 0.325148 0.011740 0.016268
8.28370 2.52136 7.50157 0.105161 0.023592 0.055928
22.08415 4.68911 7.50157 0.105161 -0.023592 0.055928
5.00367 0.06944 2.48808 0.072821 0.557072 -0.064596
18.80412 7.14103 2.48808 0.072821 -0.557072 -0.064596
7.13721 0.05949 10.62805 0.102386 0.198505 0.012013
20.93766 7.15098 10.62805 0.102386 -0.198505 0.012013
7.52430 3.67209 6.74718 0.008126 0.033589 -0.037073
21.32475 3.53838 6.74718 0.008126 -0.033589 -0.037073
7.63524 6.37401 6.81312 0.077062 -0.158181 0.022506
21.43569 0.83646 6.81312 0.077062 0.158181 0.022506
4.52427 6.35985 6.34708 0.025365 -0.110219 0.115640
18.32472 0.85062 6.34708 0.025365 0.110219 0.115640
6.99937 2.74617 10.53694 -0.245481 -0.669341 0.399963
20.79982 4.46430 10.53694 -0.245481 0.669341 0.399963
7.44822 6.95036 8.30070 -0.021226 -0.021373 0.142422
21.24867 0.26011 8.30070 -0.021226 0.021373 0.142422
4.69150 6.94876 4.86381 0.024706 -0.093097 -0.047030
18.49195 0.26171 4.86381 0.024706 0.093097 -0.047030
7.20147 3.32200 9.14283 0.091873 0.311436 0.528027
21.00192 3.88847 9.14283 0.091873 -0.311436 0.528027
4.79495 0.54931 8.79104 -0.012437 0.058473 0.047409
18.59540 6.66116 8.79104 -0.012437 -0.058473 0.047409
7.38229 0.55654 4.33350 0.050974 0.082950 -0.037121
21.18274 6.65393 4.33350 0.050974 -0.082950 -0.037121
9.88542 4.18614 8.62431 0.082273 -0.059575 0.017934
23.68587 3.02433 8.62431 0.082273 0.059575 0.017934
2.20602 5.82283 4.47039 -0.653091 0.562259 0.631277
16.00647 1.38764 4.47039 -0.653091 -0.562259 0.631277
9.94803 5.76364 8.64912 0.087486 0.081204 -0.025083
23.74848 1.44683 8.64912 0.087486 -0.081204 -0.025083
4.71868 2.19242 8.75701 -0.016199 -0.065519 0.085062
18.51913 5.01805 8.75701 -0.016199 0.065519 0.085062
13.15155 6.81385 10.68228 -0.294028 -0.027291 0.188930
26.95200 0.39662 10.68228 -0.294028 0.027291 0.188930
13.13154 0.54181 9.43438 0.009351 0.161872 -0.163737
26.93199 6.66866 9.43438 0.009351 -0.161872 -0.163737
15.56457 5.13116 11.10512 0.109839 0.012636 0.042882
1.76412 2.07931 11.10512 0.109839 -0.012636 0.042882
11.66887 1.79244 4.53726 0.232062 -0.029578 -0.582826
25.46932 5.41803 4.53726 0.232062 0.029578 -0.582826
3.68947 4.97818 2.62727 0.161352 0.098885 -0.057124
17.48992 2.23229 2.62727 0.161352 -0.098885 -0.057124
6.13007 1.35142 6.63731 -0.094498 -0.051983 -0.299207
19.93052 5.85905 6.63731 -0.094498 0.051983 -0.299207
14.22451 5.40376 8.65142 -0.028577 -0.000890 0.295850
0.42406 1.80671 8.65142 -0.028577 0.000890 0.295850
-----------------------------------------------------------------------------------
total drift: -0.004207 0.000000 -0.010811
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1004.9884104363 eV
energy without entropy= -1004.9700471146 energy(sigma->0) = -1004.97922878
d Force = 0.3720759E+00[ 0.283E+00, 0.462E+00] d Energy = 0.3738721E+00-0.180E-02
d Force =-0.1094394E+03[-0.109E+03,-0.110E+03] d Ewald =-0.1094383E+03-0.104E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.373872 1 .order -0.372076 -0.461558 -0.282594
(g-gl).g = 0.195E+01 g.g = 0.178E+01 gl.gl = 0.193E+01
g(Force) = 0.178E+01 g(Stress)= 0.000E+00 ortho =-0.662E-01
gamma = 1.00942
trial = 0.26919
opt step = 0.64095 (harmonic = 0.69426) maximal distance =0.08109041
next E = -1005.188277 (d E = -0.57374)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1397248E-01 (-0.1344394E+02)
number of electron 640.0000009 magnetization
augmentation part 48.9120708 magnetization
free energy = -0.995820264003E+03 energy without entropy= -0.995820238867E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2401439E+00 (-0.2924118E+00)
number of electron 640.0000009 magnetization
augmentation part 48.8001058 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6106
0.6106
free energy = -0.996060407950E+03 energy without entropy= -0.996019549327E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.1001497E-01 (-0.4861071E-01)
number of electron 640.0000009 magnetization
augmentation part 48.9058839 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7235
1.0093 0.4377
free energy = -0.996070422918E+03 energy without entropy= -0.996070422918E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.3906353E-01 (-0.7990431E-02)
number of electron 640.0000009 magnetization
augmentation part 48.8954934 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1208
1.9867 0.8972 0.4787
free energy = -0.996031359393E+03 energy without entropy= -0.996031356984E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1000883E-01 (-0.7160204E-02)
number of electron 640.0000009 magnetization
augmentation part 48.8498202 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1272
2.2709 0.9526 0.6427 0.6427
free energy = -0.996021350566E+03 energy without entropy= -0.995995253405E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.2648568E-02 (-0.4212497E-02)
number of electron 640.0000009 magnetization
augmentation part 48.8996423 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1369
2.5150 1.0437 1.0437 0.5412 0.5412
free energy = -0.996023999134E+03 energy without entropy= -0.996023969565E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3312395E-02 (-0.2723699E-03)
number of electron 640.0000009 magnetization
augmentation part 48.8946732 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1482
2.5604 1.1802 1.1802 0.6201 0.6201 0.7283
free energy = -0.996020686739E+03 energy without entropy= -0.996020378121E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.3144210E-02 (-0.2237251E-03)
number of electron 640.0000009 magnetization
augmentation part 48.8899832 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1136
2.6146 1.2708 1.2708 0.7594 0.7594 0.5601 0.5601
free energy = -0.996017542529E+03 energy without entropy= -0.996014859446E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.6552104E-03 (-0.5436916E-04)
number of electron 640.0000009 magnetization
augmentation part 48.8871053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1739
2.6415 1.6978 1.1863 0.8585 0.5772 0.5772 0.9265 0.9265
free energy = -0.996016887318E+03 energy without entropy= -0.996011784195E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.2436615E-03 (-0.9120080E-05)
number of electron 640.0000009 magnetization
augmentation part 48.8824879 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2070
2.7332 1.9942 1.0642 1.0642 1.1314 0.5800 0.5800 0.8582 0.8582
free energy = -0.996016643657E+03 energy without entropy= -0.996008425944E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.4021971E-04 (-0.1583095E-04)
number of electron 640.0000009 magnetization
augmentation part 48.8832929 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2181
2.7173 2.0848 0.9770 0.9770 1.2675 1.2675 0.5795 0.5795 0.9586 0.7727
free energy = -0.996016683877E+03 energy without entropy= -0.996008745161E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4134338E-04 (-0.5696942E-05)
number of electron 640.0000009 magnetization
augmentation part 48.8818029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1706
2.7278 2.0342 1.0894 1.0894 1.2106 1.0686 1.0686 0.5793 0.5793 0.7145
0.7145
free energy = -0.996016725220E+03 energy without entropy= -0.996007290416E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.2363171E-04 (-0.3077933E-05)
number of electron 640.0000009 magnetization
augmentation part 48.8816179 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1569
2.3680 2.3680 1.1445 1.1445 1.3040 0.9998 0.9998 0.5803 0.5803 0.7926
0.8006 0.8006
free energy = -0.996016748852E+03 energy without entropy= -0.996007103822E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.3112240E-05 (-0.2661789E-06)
number of electron 640.0000009 magnetization
augmentation part 48.8816179 magnetization
free energy = -0.996016751964E+03 energy without entropy= -0.996007898014E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -98.3290 2 -98.3290 3 -98.8778 4 -98.8778 5 -97.1362
6 -97.1362 7 -97.4144 8 -97.4144 9 -78.6755 10 -78.6755
11 -77.7789 12 -77.7789 13 -77.8929 14 -77.8929 15 -77.9649
16 -77.9649 17 -79.2849 18 -79.2849 19 -77.8007 20 -77.8007
21 -79.2044 22 -79.2044 23 -79.1684 24 -79.1684 25 -79.0322
26 -79.0322 27 -81.4077 28 -81.4077 29 -80.5027 30 -80.5027
31 -76.8987 32 -76.8987 33 -78.2249 34 -78.2249 35 -77.0152
36 -77.0152 37 -78.2196 38 -78.2196 39 -76.3437 40 -76.3437
41 -77.2160 42 -77.2160 43 -78.5457 44 -78.5457 45 -77.1178
46 -77.1178 47 -77.0396 48 -77.0396 49 -78.6866 50 -78.6866
51 -76.9701 52 -76.9701 53 -77.1137 54 -77.1137 55 -78.1360
56 -78.1360 57 -77.7441 58 -77.7441 59 -77.9237 60 -77.9237
61 -77.9721 62 -77.9721 63 -78.3694 64 -78.3694 65 -77.9140
66 -77.9140 67 -78.2421 68 -78.2421 69 -81.5631 70 -81.5631
71 -76.7453 72 -76.7453 73 -77.9876 74 -77.9876 75 -77.4328
76 -77.4328 77 -78.7168 78 -78.7168 79 -76.0359 80 -76.0359
81 -77.7219 82 -77.7219 83 -78.7330 84 -78.7330 85 -75.5652
86 -75.5652 87 -78.2123 88 -78.2123 89 -43.5525 90 -43.5525
91 -41.6907 92 -41.6907 93 -42.3523 94 -42.3523 95 -40.8306
96 -40.8306 97 -42.2644 98 -42.2644 99 -43.4861 100 -43.4861
101 -42.2059 102 -42.2059 103 -43.4087 104 -43.4087 105 -41.7706
106 -41.7706 107 -42.5417 108 -42.5417 109 -41.7226 110 -41.7226
111 -45.3562 112 -45.3562 113 -43.7616 114 -43.7616 115 -43.4529
116 -43.4529 117 -41.9973 118 -41.9973 119 -41.1636 120 -41.1636
121 -41.7210 122 -41.7210 123 -40.7947 124 -40.7947 125 -41.3973
126 -41.3973 127 -40.9910 128 -40.9910 129 -41.6487 130 -41.6487
131 -40.9782 132 -40.9782 133 -42.2028 134 -42.2028 135 -42.1371
136 -42.1371 137 -41.1129 138 -41.1129 139 -41.2642 140 -41.2642
141 -41.5170 142 -41.5170 143 -43.3339 144 -43.3339 145 -40.2652
146 -40.2652 147 -41.1890 148 -41.1890 149 -45.5658 150 -45.5658
151 -40.9721 152 -40.9721 153 -41.2876 154 -41.2876 155 -41.0444
156 -41.0444 157 -41.5708 158 -41.5708 159 -40.7298 160 -40.7298
161 -40.2800 162 -40.2800 163 -43.1108 164 -43.1108 165 -40.1384
166 -40.1384 167 -41.0573 168 -41.0573 169 -42.2008 170 -42.2008
171 -39.5990 172 -39.5990 173 -43.3697 174 -43.3697 175 -39.5121
176 -39.5121 177 -41.0039 178 -41.0039 179 -42.3861 180 -42.3861
181 -41.2166 182 -41.2166 183 -42.4086 184 -42.4086 185 -42.4202
186 -42.4202 187 -46.2906 188 -46.2906 189 -42.1333 190 -42.1333
191 -41.7267 192 -41.7267
E-fermi : -2.3438 XC(G=0): -3.6304 alpha+bet : -2.5444
Fermi energy: -2.3438284914
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.2922 2.00000
2 -27.2922 2.00000
3 -26.7066 2.00000
4 -26.7066 2.00000
5 -26.0745 2.00000
6 -26.0745 2.00000
7 -25.9234 2.00000
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9 -25.8605 2.00000
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11 -25.6949 2.00000
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13 -24.9527 2.00000
14 -24.9527 2.00000
15 -24.0463 2.00000
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17 -23.8640 2.00000
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19 -23.7552 2.00000
20 -23.7549 2.00000
21 -23.6879 2.00000
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23 -23.4018 2.00000
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26 -23.2778 2.00000
27 -23.2668 2.00000
28 -23.2653 2.00000
29 -23.0424 2.00000
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31 -22.9817 2.00000
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99 -11.7088 2.00000
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101 -11.6345 2.00000
102 -11.6252 2.00000
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111 -11.0550 2.00000
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113 -11.0139 2.00000
114 -10.9942 2.00000
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116 -10.9361 2.00000
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120 -10.8379 2.00000
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124 -10.6902 2.00000
125 -10.6367 2.00000
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215 -6.7114 2.00000
216 -6.7099 2.00000
217 -6.6217 2.00000
218 -6.6183 2.00000
219 -6.5692 2.00000
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221 -6.5283 2.00000
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225 -6.3287 2.00000
226 -6.3278 2.00000
227 -6.2096 2.00000
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233 -6.0252 2.00000
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235 -5.9507 2.00000
236 -5.9482 2.00000
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239 -5.7590 2.00000
240 -5.7584 2.00000
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244 -5.7254 2.00000
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249 -5.5068 2.00000
250 -5.5062 2.00000
251 -5.4382 2.00000
252 -5.4381 2.00000
253 -5.3850 2.00000
254 -5.3849 2.00000
255 -5.3025 2.00000
256 -5.2986 2.00000
257 -5.2909 2.00000
258 -5.2906 2.00000
259 -5.2592 2.00000
260 -5.2482 2.00000
261 -5.2364 2.00000
262 -5.2343 2.00000
263 -5.1918 2.00000
264 -5.1899 2.00000
265 -5.1658 2.00000
266 -5.1624 2.00000
267 -5.0841 2.00000
268 -5.0793 2.00000
269 -5.0735 2.00000
270 -5.0564 2.00000
271 -4.9894 2.00000
272 -4.9712 2.00000
273 -4.9660 2.00000
274 -4.9516 2.00000
275 -4.8527 2.00000
276 -4.8468 2.00000
277 -4.8282 2.00000
278 -4.8276 2.00000
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280 -4.7849 2.00000
281 -4.7623 2.00000
282 -4.7608 2.00000
283 -4.7226 2.00000
284 -4.7182 2.00000
285 -4.6762 2.00000
286 -4.6553 2.00000
287 -4.6455 2.00000
288 -4.6107 2.00000
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290 -4.5220 2.00000
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295 -4.3148 2.00000
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298 -4.2656 2.00000
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303 -3.6047 2.00000
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305 -3.5026 2.00000
306 -3.4924 2.00000
307 -3.4923 2.00000
308 -3.4832 2.00000
309 -3.4104 2.00000
310 -3.4094 2.00000
311 -3.2612 2.00000
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313 -3.1648 2.00000
314 -3.1648 2.00000
315 -3.0865 2.00000
316 -3.0863 2.00000
317 -2.6774 2.00000
318 -2.6763 2.00000
319 -2.4251 1.97840
320 -2.4250 1.97836
321 -2.2839 0.08983
322 -2.2796 0.06946
323 -0.6168 0.00000
324 -0.5826 0.00000
325 -0.0580 0.00000
326 -0.0186 0.00000
327 0.7010 0.00000
328 0.8144 0.00000
329 1.0580 0.00000
330 1.0653 0.00000
331 1.1134 0.00000
332 1.1265 0.00000
333 1.2575 0.00000
334 1.3001 0.00000
335 1.5642 0.00000
336 1.7431 0.00000
337 1.7776 0.00000
338 1.8279 0.00000
339 1.8283 0.00000
340 2.0754 0.00000
341 2.0796 0.00000
342 2.1750 0.00000
343 2.2340 0.00000
344 2.2615 0.00000
345 2.2767 0.00000
346 2.3171 0.00000
347 2.4043 0.00000
348 2.4142 0.00000
349 2.4780 0.00000
350 2.5222 0.00000
351 2.6507 0.00000
352 2.7078 0.00000
353 2.7833 0.00000
354 2.8185 0.00000
355 2.9566 0.00000
356 2.9881 0.00000
357 3.0043 0.00000
358 3.0521 0.00000
359 3.0528 0.00000
360 3.0898 0.00000
361 3.1235 0.00000
362 3.2202 0.00000
363 3.2718 0.00000
364 3.2864 0.00000
365 3.3944 0.00000
366 3.3965 0.00000
367 3.4571 0.00000
368 3.4972 0.00000
369 3.5457 0.00000
370 3.5529 0.00000
371 3.6026 0.00000
372 3.7061 0.00000
373 3.7075 0.00000
374 3.7432 0.00000
375 3.7841 0.00000
376 3.8096 0.00000
377 3.8677 0.00000
378 3.8687 0.00000
379 3.8780 0.00000
380 3.9373 0.00000
381 3.9571 0.00000
382 4.0138 0.00000
383 4.0345 0.00000
384 4.0685 0.00000
385 4.0878 0.00000
386 4.0982 0.00000
387 4.1181 0.00000
388 4.1303 0.00000
389 4.1677 0.00000
390 4.1846 0.00000
391 4.2267 0.00000
392 4.2814 0.00000
393 4.3149 0.00000
394 4.3330 0.00000
395 4.3611 0.00000
396 4.4117 0.00000
397 4.4462 0.00000
398 4.4658 0.00000
399 4.4778 0.00000
400 4.5042 0.00000
401 4.5484 0.00000
402 4.5612 0.00000
403 4.6216 0.00000
404 4.6347 0.00000
405 4.6348 0.00000
406 4.6747 0.00000
407 4.6790 0.00000
408 4.6917 0.00000
409 4.6989 0.00000
410 4.7260 0.00000
411 4.7565 0.00000
412 4.7636 0.00000
413 4.8079 0.00000
414 4.8185 0.00000
415 4.8460 0.00000
416 4.8870 0.00000
417 4.9178 0.00000
418 4.9203 0.00000
419 4.9445 0.00000
420 4.9618 0.00000
421 5.0208 0.00000
422 5.0243 0.00000
423 5.0458 0.00000
424 5.0541 0.00000
425 5.0808 0.00000
426 5.1000 0.00000
427 5.1128 0.00000
428 5.1446 0.00000
429 5.1527 0.00000
430 5.1598 0.00000
431 5.2085 0.00000
432 5.2131 0.00000
433 5.2574 0.00000
434 5.2641 0.00000
435 5.2797 0.00000
436 5.2914 0.00000
437 5.3114 0.00000
438 5.3165 0.00000
439 5.3239 0.00000
440 5.3364 0.00000
441 5.3759 0.00000
442 5.3943 0.00000
443 5.4038 0.00000
444 5.4140 0.00000
445 5.4266 0.00000
446 5.4705 0.00000
447 5.5144 0.00000
448 5.5308 0.00000
k-point 2 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -27.2889 2.00000
2 -27.2889 2.00000
3 -26.7050 2.00000
4 -26.7050 2.00000
5 -26.0693 2.00000
6 -26.0693 2.00000
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11 -25.6942 2.00000
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15 -24.0207 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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102344
Edisp (eV): -9.17851
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 135645.45420138059.11522************ 0.00000 0.00000 -485.76582
Hartree147034.06991147763.17261************ -0.00000 -0.00000 -73.28291
E(xc) -2950.28296 -2939.55228 -2940.63998 0.00000 -0.00000 -1.89463
Local ************************277672.92798 0.00000 0.00000 425.89563
n-local -1705.21836 -1698.77139 -1689.70382 0.00000 -0.00000 -4.79866
augment 449.52675 418.74441 411.99156 -0.00000 -0.00000 8.93571
Kinetic 12618.68818 12146.76795 12052.85904 -0.00000 -0.00000 127.89143
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.44019 -12.65567 -9.70562 0.00000 -0.00000 -0.14342
-------------------------------------------------------------------------------------
Total 4.83748 4.28805 -5.03466 0.00000 0.00000 -3.16266
in kB 1.69323 1.50091 -1.76224 0.00000 0.00000 -1.10700
external pressure = 0.48 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.222E+02 0.404E+02 -.126E+03 -.248E+02 -.470E+02 0.129E+03 0.249E+01 0.660E+01 -.326E+01 0.972E-04 0.156E-03 0.311E-03
0.222E+02 -.404E+02 -.126E+03 -.248E+02 0.470E+02 0.129E+03 0.249E+01 -.660E+01 -.326E+01 0.972E-04 -.156E-03 0.311E-03
-.375E+02 0.425E+02 0.107E+03 0.414E+02 -.491E+02 -.109E+03 -.381E+01 0.668E+01 0.195E+01 -.710E-03 -.103E-03 0.441E-03
-.375E+02 -.425E+02 0.107E+03 0.414E+02 0.491E+02 -.109E+03 -.381E+01 -.668E+01 0.195E+01 -.710E-03 0.103E-03 0.441E-03
-.316E+02 0.427E+02 -.713E+02 0.352E+02 -.496E+02 0.688E+02 -.359E+01 0.691E+01 0.257E+01 -.320E-02 0.409E-02 0.147E-02
-.316E+02 -.427E+02 -.713E+02 0.352E+02 0.496E+02 0.688E+02 -.359E+01 -.691E+01 0.257E+01 -.320E-02 -.409E-02 0.147E-02
0.137E+02 -.397E+02 0.613E+02 -.166E+02 0.464E+02 -.577E+02 0.225E+01 -.650E+01 -.306E+01 0.138E-02 0.573E-03 0.200E-02
0.137E+02 0.397E+02 0.613E+02 -.166E+02 -.464E+02 -.577E+02 0.225E+01 0.650E+01 -.306E+01 0.138E-02 -.573E-03 0.200E-02
-.321E+02 -.418E+02 -.747E+02 0.362E+02 0.485E+02 0.724E+02 -.409E+01 -.665E+01 0.236E+01 -.348E-02 -.387E-02 0.136E-02
-.321E+02 0.418E+02 -.747E+02 0.362E+02 -.485E+02 0.724E+02 -.409E+01 0.665E+01 0.236E+01 -.348E-02 0.387E-02 0.136E-02
0.199E+02 -.391E+02 -.119E+03 -.230E+02 0.453E+02 0.122E+03 0.304E+01 -.635E+01 -.293E+01 0.135E-03 -.422E-04 0.350E-03
0.199E+02 0.391E+02 -.119E+03 -.230E+02 -.453E+02 0.122E+03 0.304E+01 0.635E+01 -.293E+01 0.135E-03 0.422E-04 0.350E-03
0.413E+02 0.153E+02 -.221E+03 -.457E+02 -.170E+02 0.228E+03 0.426E+01 0.173E+01 -.708E+01 0.922E-03 -.117E-03 0.356E-03
0.413E+02 -.153E+02 -.221E+03 -.457E+02 0.170E+02 0.228E+03 0.426E+01 -.173E+01 -.708E+01 0.922E-03 0.117E-03 0.356E-03
0.163E+02 -.433E+02 -.102E+03 -.200E+02 0.492E+02 0.983E+02 0.360E+01 -.559E+01 0.340E+01 0.101E-02 -.356E-03 0.329E-03
0.163E+02 0.433E+02 -.102E+03 -.200E+02 -.492E+02 0.983E+02 0.360E+01 0.559E+01 0.340E+01 0.101E-02 0.356E-03 0.329E-03
0.392E+01 -.153E+02 -.232E+03 -.453E+01 0.167E+02 0.240E+03 0.763E+00 -.147E+01 -.804E+01 0.145E-02 0.152E-05 0.181E-03
0.392E+01 0.153E+02 -.232E+03 -.453E+01 -.167E+02 0.240E+03 0.763E+00 0.147E+01 -.804E+01 0.145E-02 -.152E-05 0.181E-03
-.277E+01 -.275E+01 0.174E+03 0.211E+01 0.261E+01 -.172E+03 0.877E+00 0.170E+00 -.218E+01 -.165E-02 -.315E-04 0.148E-02
-.277E+01 0.275E+01 0.174E+03 0.211E+01 -.261E+01 -.172E+03 0.877E+00 -.170E+00 -.218E+01 -.165E-02 0.315E-04 0.148E-02
0.293E+02 -.360E+01 0.322E+03 -.274E+02 0.339E+01 -.316E+03 -.206E+01 0.290E+00 -.583E+01 0.233E-02 -.680E-04 0.422E-03
0.293E+02 0.360E+01 0.322E+03 -.274E+02 -.339E+01 -.316E+03 -.206E+01 -.290E+00 -.583E+01 0.233E-02 0.680E-04 0.422E-03
0.327E+01 -.341E+01 -.248E+01 -.211E+01 0.268E+01 0.436E+01 -.129E+01 0.666E+00 -.219E+01 -.886E-03 -.961E-04 0.509E-03
0.327E+01 0.341E+01 -.248E+01 -.211E+01 -.268E+01 0.436E+01 -.129E+01 -.666E+00 -.219E+01 -.886E-03 0.961E-04 0.509E-03
0.305E+01 0.104E+01 -.180E+03 -.304E+01 -.118E+01 0.180E+03 -.301E-01 0.129E+00 0.767E+00 0.223E-02 0.262E-06 0.781E-03
0.305E+01 -.104E+01 -.180E+03 -.304E+01 0.118E+01 0.180E+03 -.301E-01 -.129E+00 0.767E+00 0.223E-02 -.262E-06 0.781E-03
-----------------------------------------------------------------------------------------------
0.516E-01 0.268E-09 0.129E+03 0.294E-12 0.160E-12 0.756E-11 -.830E-01 0.000E+00 -.129E+03 0.286E-01 -.546E-12 0.414E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.25401 5.01181 4.30295 -0.295078 -0.350621 -0.076488
22.05446 2.19866 4.30295 -0.295078 0.350621 -0.076488
1.36732 1.41443 4.38787 -0.116969 0.136970 -0.667171
15.16777 5.79604 4.38787 -0.116969 -0.136970 -0.667171
10.80493 1.41765 8.63210 -0.193625 -0.116590 0.443506
24.60538 5.79282 8.63210 -0.193625 0.116590 0.443506
3.83779 5.00915 8.74398 0.071389 0.251841 -0.259234
17.63824 2.20132 8.74398 0.071389 -0.251841 -0.259234
2.10111 2.49829 5.11320 0.314289 0.304659 0.163036
15.90156 4.71218 5.11320 0.314289 -0.304659 0.163036
7.83483 4.97611 5.71236 -0.244318 -0.060750 0.238682
21.63528 2.23436 5.71236 -0.244318 0.060750 0.238682
9.68570 5.37010 4.19381 0.203733 0.342742 -0.214628
23.48615 1.84037 4.19381 0.203733 -0.342742 -0.214628
8.06502 3.67611 3.64794 -0.162540 -0.169434 -0.120122
21.86547 3.53436 3.64794 -0.162540 0.169434 -0.120122
26.10364 6.99765 3.21661 0.072734 -0.107070 -0.175754
12.30319 0.21282 3.21661 0.072734 0.107070 -0.175754
1.00660 3.41613 7.53796 0.065543 -0.026559 -0.014230
14.80705 3.79434 7.53796 0.065543 0.026559 -0.014230
26.97477 4.18156 3.49468 -0.080289 0.102219 -0.186790
13.17432 3.02891 3.49468 -0.080289 -0.102219 -0.186790
10.29676 2.24938 2.93347 0.161173 0.001665 -0.343387
24.09721 4.96109 2.93347 0.161173 -0.001665 -0.343387
4.74337 2.96738 5.66997 0.468181 -0.620105 -0.485129
18.54382 4.24309 5.66997 0.468181 0.620105 -0.485129
4.81505 3.50444 3.03907 0.140011 -0.481221 -0.860320
18.61550 3.70603 3.03907 0.140011 0.481221 -0.860320
2.50114 4.99027 4.06760 0.209001 -0.002391 -0.516302
16.30159 2.22020 4.06760 0.209001 0.002391 -0.516302
4.58468 6.07531 9.41986 0.159996 0.193712 0.158831
18.38513 1.13516 9.41986 0.159996 -0.193712 0.158831
7.39929 6.04132 3.58165 -0.163732 0.129282 -0.217431
21.19974 1.16915 3.58165 -0.163732 -0.129282 -0.217431
10.06608 2.45246 7.85088 -0.276187 0.598437 -0.449406
23.86653 4.75801 7.85088 -0.276187 -0.598437 -0.449406
1.79811 1.35959 2.98089 0.122802 -0.060488 -0.193716
15.59856 5.85088 2.98089 0.122802 0.060488 -0.193716
10.41385 1.36311 10.02132 -0.060282 -0.113169 0.013422
24.21430 5.84736 10.02132 -0.060282 0.113169 0.013422
4.27406 4.94501 7.28933 0.089767 -0.037365 -0.326208
18.07451 2.26546 7.28933 0.089767 0.037365 -0.326208
27.49873 1.72411 4.49904 -0.196297 -0.052154 -0.124783
13.69828 5.48636 4.49904 -0.196297 0.052154 -0.124783
12.28514 1.73809 8.52301 0.820659 0.250030 -0.240912
26.08559 5.47238 8.52301 0.820659 -0.250030 -0.240912
2.38030 5.33379 8.77901 -0.543740 0.103163 -0.183432
16.18075 1.87668 8.77901 -0.543740 -0.103163 -0.183432
1.60157 0.09796 5.05254 0.214367 -0.393166 0.258438
15.40202 7.11251 5.05254 0.214367 0.393166 0.258438
10.61553 0.12592 7.89970 0.060379 -0.670038 -0.389470
24.41598 7.08455 7.89970 0.060379 0.670038 -0.389470
4.02957 3.68320 9.36338 0.051629 -0.566839 0.185559
17.83002 3.52727 9.36338 0.051629 0.566839 0.185559
11.11371 3.40526 5.55869 0.027448 -0.075102 0.184655
24.91416 3.80521 5.55869 0.027448 0.075102 0.184655
1.82059 0.55651 7.82985 0.017308 -0.070283 -0.025555
15.62104 6.65396 7.82985 0.017308 0.070283 -0.025555
10.31154 0.54602 5.28076 -0.085224 0.093275 0.195567
24.11199 6.66445 5.28076 -0.085224 -0.093275 0.195567
12.84774 4.15409 9.58151 0.074097 0.150201 0.193561
26.64819 3.05638 9.58151 0.074097 -0.150201 0.193561
26.95908 5.78963 5.86485 -0.048426 -0.081488 -0.034534
13.15863 1.42084 5.86485 -0.048426 0.081488 -0.034534
12.80445 5.83828 7.23991 -0.003683 0.086847 -0.014861
26.60490 1.37219 7.23991 -0.003683 -0.086847 -0.014861
1.85386 2.24123 10.14893 0.007903 0.025544 0.473179
15.65431 4.96924 10.14893 0.007903 -0.025544 0.473179
4.98068 6.37864 2.82377 -0.282774 0.480679 -0.313309
18.78113 0.83183 2.82377 -0.282774 -0.480679 -0.313309
7.26358 6.55837 9.98188 -0.071043 0.293515 -0.092635
21.06403 0.65210 9.98188 -0.071043 -0.293515 -0.092635
7.37762 2.82006 7.23117 0.261337 0.097212 -0.032357
21.17807 4.39041 7.23117 0.261337 -0.097212 -0.032357
7.37846 7.16845 7.32778 0.086048 -0.125055 0.054215
21.17891 0.04202 7.32778 0.086048 0.125055 0.054215
4.72582 7.17821 5.81192 0.053776 0.262240 0.320642
18.52627 0.03226 5.81192 0.053776 -0.262240 0.320642
7.22787 3.55114 10.09944 0.141294 1.058763 0.077010
21.02832 3.65933 10.09944 0.141294 -1.058763 0.077010
5.13178 1.37936 8.37125 -0.177358 0.166602 0.015278
18.93223 5.83111 8.37125 -0.177358 -0.166602 0.015278
6.89405 1.38009 4.58329 -0.178149 -0.021550 0.045318
20.69450 5.83038 4.58329 -0.178149 0.021550 0.045318
9.43651 4.98864 8.95270 -0.059753 0.041303 -0.145847
23.23696 2.22183 8.95270 -0.059753 -0.041303 -0.145847
13.63501 7.01407 9.87277 0.036948 -0.209393 0.142137
27.43546 0.19640 9.87277 0.036948 0.209393 0.142137
26.59313 6.82852 2.39426 -0.004142 -0.002839 0.181228
12.79268 0.38195 2.39426 -0.004142 0.002839 0.181228
1.44755 3.16622 6.69831 0.021932 0.102399 0.059667
15.24800 4.04425 6.69831 0.021932 -0.102399 0.059667
26.59591 0.53437 3.66002 -0.017248 0.110602 0.133141
12.79546 6.67610 3.66002 -0.017248 -0.110602 0.133141
1.52964 4.15649 7.97809 -0.039213 -0.037551 -0.023993
15.33009 3.05398 7.97809 -0.039213 0.037551 -0.023993
27.09266 3.31020 3.96666 0.088201 -0.072697 0.100392
13.29221 3.90027 3.96666 0.088201 0.072697 0.100392
26.91756 3.92764 2.55848 -0.157404 0.000151 0.111788
13.11711 3.28283 2.55848 -0.157404 -0.000151 0.111788
9.49859 2.81991 3.10752 -0.098520 0.131414 0.071502
23.29904 4.39056 3.10752 -0.098520 -0.131414 0.071502
24.15893 5.12656 1.97436 -0.129419 -0.051269 0.447860
10.35848 2.08391 1.97436 -0.129419 0.051269 0.447860
26.72236 1.54344 6.28438 -0.119752 -0.022249 0.066444
12.92191 5.66703 6.28438 -0.119752 0.022249 0.066444
3.87512 2.50224 5.65249 -0.192356 -0.003684 -0.059394
17.67557 4.70823 5.65249 -0.192356 0.003684 -0.059394
4.63010 3.67315 6.37501 -0.138466 0.711791 0.362629
18.43055 3.53732 6.37501 -0.138466 -0.711791 0.362629
5.20893 2.76512 2.54650 0.201809 0.220639 0.400657
19.00938 4.44535 2.54650 0.201809 -0.220639 0.400657
4.91426 3.35257 4.02702 0.143071 -0.557301 1.168417
18.71471 3.85790 4.02702 0.143071 0.557301 1.168417
2.28669 4.12372 4.50445 -0.519055 -0.228522 0.528233
16.08714 3.08675 4.50445 -0.519055 0.228522 0.528233
7.45680 2.17405 4.38026 -0.012586 -0.034013 -0.038904
21.25725 5.03642 4.38026 -0.012586 0.034013 -0.038904
10.71311 3.15148 6.44639 -0.057558 0.165122 -0.003801
24.51356 4.05899 6.44639 -0.057558 -0.165122 -0.003801
10.61820 4.15255 5.15211 -0.143755 0.069848 0.065979
24.41865 3.05792 5.15211 -0.143755 -0.069848 0.065979
2.03218 6.89558 8.28207 -0.015285 0.011170 -0.024890
15.83263 0.31489 8.28207 -0.015285 -0.011170 -0.024890
10.11176 6.89828 4.83113 -0.075451 -0.147225 0.068032
23.91221 0.31219 4.83113 -0.075451 0.147225 0.068032
12.62436 3.29543 9.12846 -0.033729 -0.264915 -0.160163
26.42481 3.91504 9.12846 -0.033729 0.264915 -0.160163
1.86398 0.37911 6.86797 0.024965 -0.017320 0.048776
15.66443 6.83136 6.86797 0.024965 0.017320 0.048776
10.28935 0.40033 6.27537 -0.004475 -0.131506 -0.036580
24.08980 6.81014 6.27537 -0.004475 0.131506 -0.036580
12.75990 3.96084 10.52642 -0.065452 0.026198 -0.003979
26.56035 3.24963 10.52642 -0.065452 -0.026198 -0.003979
0.10608 6.40996 5.74294 -0.051539 0.026545 0.109500
13.90653 0.80051 5.74294 -0.051539 -0.026545 0.109500
11.99664 6.39882 7.40762 0.024012 -0.046812 0.016598
25.79709 0.81165 7.40762 0.024012 0.046812 0.016598
2.65225 2.82080 9.99144 -0.023655 0.042680 -0.113340
16.45270 4.38967 9.99144 -0.023655 -0.042680 -0.113340
12.96184 1.54008 6.83115 0.045436 -0.030622 0.204314
26.76229 5.67039 6.83115 0.045436 0.030622 0.204314
5.90417 6.14875 3.22874 1.271809 -0.090251 0.050562
19.70462 1.06172 3.22874 1.271809 0.090251 0.050562
6.39216 6.10358 9.96007 0.023544 -0.151734 -0.030119
20.19261 1.10689 9.96007 0.023544 0.151734 -0.030119
8.28774 2.52363 7.50745 0.059728 0.041700 0.020022
22.08819 4.68684 7.50745 0.059728 -0.041700 0.020022
5.00239 0.07995 2.49542 0.086306 0.004055 0.179201
18.80284 7.13052 2.49542 0.086306 -0.004055 0.179201
7.13984 0.06570 10.62489 0.130875 0.073329 -0.098559
20.94029 7.14477 10.62489 0.130875 -0.073329 -0.098559
7.52570 3.67554 6.74918 0.011963 -0.038853 -0.020259
21.32615 3.53493 6.74918 0.011963 0.038853 -0.020259
7.63808 6.36943 6.81651 0.040590 -0.040715 0.117461
21.43853 0.84104 6.81651 0.040590 0.040715 0.117461
4.52792 6.35697 6.35529 0.008573 -0.158336 0.161623
18.32837 0.85350 6.35529 0.008573 0.158336 0.161623
6.99471 2.74229 10.53008 -0.383036 -1.174770 0.653208
20.79516 4.46818 10.53008 -0.383036 1.174770 0.653208
7.44779 6.95051 8.30959 -0.037645 -0.021921 0.082763
21.24824 0.25996 8.30959 -0.037645 0.021921 0.082763
4.69196 6.94792 4.87527 0.041317 -0.087623 -0.050162
18.49241 0.26255 4.87527 0.041317 0.087623 -0.050162
7.20401 3.32726 9.16072 0.061070 0.036548 -0.548762
21.00446 3.88321 9.16072 0.061070 -0.036548 -0.548762
4.79633 0.54837 8.79589 -0.015955 0.069851 0.021649
18.59678 6.66210 8.79589 -0.015955 -0.069851 0.021649
7.38720 0.56105 4.33567 0.012869 0.042841 -0.046717
21.18765 6.64942 4.33567 0.012869 -0.042841 -0.046717
9.89009 4.18854 8.62742 0.053664 -0.023420 0.041535
23.69054 3.02193 8.62742 0.053664 0.023420 0.041535
2.19596 5.83998 4.48352 -0.620490 0.269500 0.555554
15.99641 1.37049 4.48352 -0.620490 -0.269500 0.555554
9.95215 5.76214 8.65054 0.016202 0.011708 0.001929
23.75260 1.44833 8.65054 0.016202 -0.011708 0.001929
4.71815 2.19545 8.76301 0.022498 -0.165980 0.027114
18.51860 5.01502 8.76301 0.022498 0.165980 0.027114
13.13604 6.82047 10.68124 -0.160389 0.022447 -0.033786
26.93649 0.39000 10.68124 -0.160389 -0.022447 -0.033786
13.13298 0.54408 9.43082 -0.046091 0.244485 -0.204771
26.93343 6.66639 9.43082 -0.046091 -0.244485 -0.204771
15.57520 5.13012 11.10880 0.133084 -0.061151 -0.477345
1.77475 2.08035 11.10880 0.133084 0.061151 -0.477345
11.66878 1.78870 4.54203 0.218123 0.014674 -0.612271
25.46923 5.42177 4.54203 0.218123 -0.014674 -0.612271
3.72015 4.98306 2.67430 -0.130760 0.102799 0.085183
17.52060 2.22741 2.67430 -0.130760 -0.102799 0.085183
6.13708 1.34952 6.64226 -0.115622 -0.079337 -0.296066
19.93753 5.86095 6.64226 -0.115622 0.079337 -0.296066
14.22323 5.40328 8.65390 -0.024945 -0.003606 0.281869
0.42278 1.80719 8.65390 -0.024945 0.003606 0.281869
-----------------------------------------------------------------------------------
total drift: -0.002828 0.000000 -0.013882
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1005.1952628166 eV
energy without entropy= -1005.1864088664 energy(sigma->0) = -1005.19083584
d Force = 0.2036681E+00[ 0.171E-01, 0.390E+00] d Energy = 0.2068524E+00-0.318E-02
d Force =-0.1503692E+03[-0.150E+03,-0.151E+03] d Ewald =-0.1503645E+03-0.468E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.3009017E+00 (-0.7200311E+01)
number of electron 640.0000016 magnetization
augmentation part 48.8295531 magnetization
free energy = -0.996317650594E+03 energy without entropy= -0.996317625180E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1306447E+00 (-0.1628783E+00)
number of electron 640.0000016 magnetization
augmentation part 48.8365981 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8852
0.8852
free energy = -0.996448295252E+03 energy without entropy= -0.996447753928E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.1266982E-01 (-0.3727219E-02)
number of electron 640.0000016 magnetization
augmentation part 48.8320991 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2795
1.0698 1.4893
free energy = -0.996435625432E+03 energy without entropy= -0.996435221866E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.4856428E-02 (-0.2576432E-02)
number of electron 640.0000016 magnetization
augmentation part 48.8291534 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3160
1.9306 1.0087 1.0087
free energy = -0.996430769004E+03 energy without entropy= -0.996430543984E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) : 0.5897566E-03 (-0.5393848E-03)
number of electron 640.0000016 magnetization
augmentation part 48.8297362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3311
2.3626 1.0340 1.0340 0.8937
free energy = -0.996430179247E+03 energy without entropy= -0.996429913222E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.5297054E-04 (-0.8383194E-04)
number of electron 640.0000016 magnetization
augmentation part 48.8303549 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3481
2.4944 1.1579 1.1579 0.9651 0.9651
free energy = -0.996430126277E+03 energy without entropy= -0.996429896838E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.4254755E-04 (-0.1161234E-04)
number of electron 640.0000016 magnetization
augmentation part 48.8303899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3860
2.5785 1.7546 0.9724 0.9724 0.8457 1.1923
free energy = -0.996430168824E+03 energy without entropy= -0.996429933621E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1128300E-03 (-0.5379395E-05)
number of electron 640.0000016 magnetization
augmentation part 48.8304454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3389
2.5798 1.9175 1.2014 0.9844 0.9844 0.8522 0.8522
free energy = -0.996430281654E+03 energy without entropy= -0.996430047223E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.9925953E-04 (-0.3536795E-05)
number of electron 640.0000016 magnetization
augmentation part 48.8304757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3039
2.4836 2.1822 1.1035 1.1035 0.9697 0.9697 0.8093 0.8093
free energy = -0.996430380914E+03 energy without entropy= -0.996430141358E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1225209E-03 (-0.5359726E-06)
number of electron 640.0000016 magnetization
augmentation part 48.8305144 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5063
3.4077 2.6690 1.6964 1.2821 0.9558 0.9558 0.8350 0.8773 0.8773
free energy = -0.996430503435E+03 energy without entropy= -0.996430251007E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1531650E-03 (-0.2765593E-05)
number of electron 640.0000016 magnetization
augmentation part 48.8305881 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4269
3.5936 2.6353 1.6863 1.3038 0.9298 0.9298 0.8418 0.8418 0.7535 0.7535
free energy = -0.996430656600E+03 energy without entropy= -0.996430383747E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.4430584E-04 (-0.1469481E-05)
number of electron 640.0000016 magnetization
augmentation part 48.8304466 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3663
3.6460 2.6238 1.6827 1.3132 0.9497 0.9497 0.8206 0.8612 0.8612 0.6606
0.6606
free energy = -0.996430700906E+03 energy without entropy= -0.996430418725E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1510110E-04 (-0.5717983E-08)
number of electron 640.0000016 magnetization
augmentation part 48.8304735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3216
3.5929 2.6083 1.6859 0.8433 0.8433 1.3166 0.9536 0.9536 0.8665 0.8665
0.8199 0.5091
free energy = -0.996430716007E+03 energy without entropy= -0.996430430187E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.3739762E-05 ( 0.1295679E-06)
number of electron 640.0000016 magnetization
augmentation part 48.8304735 magnetization
free energy = -0.996430719746E+03 energy without entropy= -0.996430433095E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -98.3806 2 -98.3806 3 -98.8941 4 -98.8941 5 -97.1834
6 -97.1834 7 -97.4858 8 -97.4858 9 -78.6899 10 -78.6899
11 -77.8308 12 -77.8308 13 -77.9018 14 -77.9018 15 -78.0323
16 -78.0323 17 -79.2642 18 -79.2642 19 -77.7909 20 -77.7909
21 -79.1692 22 -79.1692 23 -79.1608 24 -79.1608 25 -79.1059
26 -79.1059 27 -81.2785 28 -81.2785 29 -80.3323 30 -80.3323
31 -76.9581 32 -76.9581 33 -78.3003 34 -78.3003 35 -77.0454
36 -77.0454 37 -78.2332 38 -78.2332 39 -76.4245 40 -76.4245
41 -77.3333 42 -77.3333 43 -78.5704 44 -78.5704 45 -77.1469
46 -77.1469 47 -77.1123 48 -77.1123 49 -78.6859 50 -78.6859
51 -77.0184 52 -77.0184 53 -77.1405 54 -77.1405 55 -78.1103
56 -78.1103 57 -77.7401 58 -77.7401 59 -77.8868 60 -77.8868
61 -77.9520 62 -77.9520 63 -78.3447 64 -78.3447 65 -77.9016
66 -77.9016 67 -78.2387 68 -78.2387 69 -81.4204 70 -81.4204
71 -76.8416 72 -76.8416 73 -78.0157 74 -78.0157 75 -77.4380
76 -77.4380 77 -78.7596 78 -78.7596 79 -76.1005 80 -76.1005
81 -77.7532 82 -77.7532 83 -78.7900 84 -78.7900 85 -75.4482
86 -75.4482 87 -78.2024 88 -78.2024 89 -43.5209 90 -43.5209
91 -41.6998 92 -41.6998 93 -42.3163 94 -42.3163 95 -40.8127
96 -40.8127 97 -42.2253 98 -42.2253 99 -43.4215 100 -43.4215
101 -42.1768 102 -42.1768 103 -43.4360 104 -43.4360 105 -41.7600
106 -41.7600 107 -42.5987 108 -42.5987 109 -41.6785 110 -41.6785
111 -45.3083 112 -45.3083 113 -43.4628 114 -43.4628 115 -43.1600
116 -43.1600 117 -42.0317 118 -42.0317 119 -41.1206 120 -41.1206
121 -41.6838 122 -41.6838 123 -40.7920 124 -40.7920 125 -41.3337
126 -41.3337 127 -40.9219 128 -40.9219 129 -41.6510 130 -41.6510
131 -40.9335 132 -40.9335 133 -42.1633 134 -42.1633 135 -42.1064
136 -42.1064 137 -41.0943 138 -41.0943 139 -41.2640 140 -41.2640
141 -41.4513 142 -41.4513 143 -43.0689 144 -43.0689 145 -40.3947
146 -40.3947 147 -41.2234 148 -41.2234 149 -45.4389 150 -45.4389
151 -41.0643 152 -41.0643 153 -41.3272 154 -41.3272 155 -41.0531
156 -41.0531 157 -41.5915 158 -41.5915 159 -40.4932 160 -40.4932
161 -40.2580 162 -40.2580 163 -43.0797 164 -43.0797 165 -40.2908
166 -40.2908 167 -41.0827 168 -41.0827 169 -42.2560 170 -42.2560
171 -39.5193 172 -39.5193 173 -43.0508 174 -43.0508 175 -39.4400
176 -39.4400 177 -41.0557 178 -41.0557 179 -42.3446 180 -42.3446
181 -41.1613 182 -41.1613 183 -42.4591 184 -42.4591 185 -42.4229
186 -42.4229 187 -46.1767 188 -46.1767 189 -42.1917 190 -42.1917
191 -41.7299 192 -41.7299
E-fermi : -2.2023 XC(G=0): -3.6103 alpha+bet : -2.5444
Fermi energy: -2.2022526686
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.2789 2.00000
2 -27.2789 2.00000
3 -26.7452 2.00000
4 -26.7452 2.00000
5 -25.9067 2.00000
6 -25.9067 2.00000
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9 -25.7567 2.00000
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11 -25.7128 2.00000
12 -25.7128 2.00000
13 -24.6800 2.00000
14 -24.6800 2.00000
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23 -23.4212 2.00000
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27 -23.2457 2.00000
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206 -7.1497 2.00000
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213 -6.7753 2.00000
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216 -6.7037 2.00000
217 -6.6288 2.00000
218 -6.6280 2.00000
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236 -5.9984 2.00000
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250 -5.5585 2.00000
251 -5.4443 2.00000
252 -5.4436 2.00000
253 -5.4269 2.00000
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255 -5.3431 2.00000
256 -5.3411 2.00000
257 -5.3335 2.00000
258 -5.3317 2.00000
259 -5.2683 2.00000
260 -5.2560 2.00000
261 -5.2308 2.00000
262 -5.2299 2.00000
263 -5.2094 2.00000
264 -5.2040 2.00000
265 -5.1997 2.00000
266 -5.1973 2.00000
267 -5.1107 2.00000
268 -5.0974 2.00000
269 -5.0842 2.00000
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272 -4.9842 2.00000
273 -4.9731 2.00000
274 -4.9580 2.00000
275 -4.8531 2.00000
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280 -4.8137 2.00000
281 -4.7723 2.00000
282 -4.7677 2.00000
283 -4.7293 2.00000
284 -4.7242 2.00000
285 -4.6857 2.00000
286 -4.6831 2.00000
287 -4.6472 2.00000
288 -4.6326 2.00000
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295 -4.3222 2.00000
296 -4.3138 2.00000
297 -4.3043 2.00000
298 -4.2921 2.00000
299 -4.2025 2.00000
300 -4.2011 2.00000
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303 -3.6706 2.00000
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305 -3.5609 2.00000
306 -3.5584 2.00000
307 -3.5379 2.00000
308 -3.5344 2.00000
309 -3.4725 2.00000
310 -3.4707 2.00000
311 -3.3289 2.00000
312 -3.3263 2.00000
313 -3.2253 2.00000
314 -3.2253 2.00000
315 -3.1423 2.00000
316 -3.1422 2.00000
317 -2.7223 2.00000
318 -2.7212 2.00000
319 -2.3270 1.99958
320 -2.3269 1.99958
321 -2.0937 0.00213
322 -2.0885 0.00130
323 -0.5042 0.00000
324 -0.4582 0.00000
325 -0.0233 0.00000
326 0.0311 0.00000
327 0.8135 0.00000
328 0.9609 0.00000
329 1.1169 0.00000
330 1.1766 0.00000
331 1.2432 0.00000
332 1.2496 0.00000
333 1.2825 0.00000
334 1.3230 0.00000
335 1.6475 0.00000
336 1.7488 0.00000
337 1.7948 0.00000
338 1.8422 0.00000
339 1.8884 0.00000
340 2.0709 0.00000
341 2.1369 0.00000
342 2.2603 0.00000
343 2.2688 0.00000
344 2.2858 0.00000
345 2.2987 0.00000
346 2.3104 0.00000
347 2.3832 0.00000
348 2.4178 0.00000
349 2.4707 0.00000
350 2.5757 0.00000
351 2.7102 0.00000
352 2.7255 0.00000
353 2.7959 0.00000
354 2.8206 0.00000
355 2.9374 0.00000
356 3.0044 0.00000
357 3.0190 0.00000
358 3.0752 0.00000
359 3.1197 0.00000
360 3.1492 0.00000
361 3.1740 0.00000
362 3.2719 0.00000
363 3.3051 0.00000
364 3.3119 0.00000
365 3.3950 0.00000
366 3.4062 0.00000
367 3.4973 0.00000
368 3.5182 0.00000
369 3.5490 0.00000
370 3.5667 0.00000
371 3.6150 0.00000
372 3.7383 0.00000
373 3.7563 0.00000
374 3.7953 0.00000
375 3.8198 0.00000
376 3.8564 0.00000
377 3.8629 0.00000
378 3.8724 0.00000
379 3.8916 0.00000
380 3.9556 0.00000
381 3.9879 0.00000
382 4.0289 0.00000
383 4.0451 0.00000
384 4.0753 0.00000
385 4.0920 0.00000
386 4.1048 0.00000
387 4.1463 0.00000
388 4.1799 0.00000
389 4.2150 0.00000
390 4.2223 0.00000
391 4.2544 0.00000
392 4.3002 0.00000
393 4.3373 0.00000
394 4.3428 0.00000
395 4.4007 0.00000
396 4.4388 0.00000
397 4.4553 0.00000
398 4.4588 0.00000
399 4.4677 0.00000
400 4.4942 0.00000
401 4.5747 0.00000
402 4.5757 0.00000
403 4.6254 0.00000
404 4.6383 0.00000
405 4.6420 0.00000
406 4.6674 0.00000
407 4.6688 0.00000
408 4.7059 0.00000
409 4.7062 0.00000
410 4.7300 0.00000
411 4.7630 0.00000
412 4.7783 0.00000
413 4.7978 0.00000
414 4.8190 0.00000
415 4.8657 0.00000
416 4.9045 0.00000
417 4.9171 0.00000
418 4.9202 0.00000
419 4.9563 0.00000
420 4.9614 0.00000
421 4.9887 0.00000
422 5.0102 0.00000
423 5.0351 0.00000
424 5.0743 0.00000
425 5.0850 0.00000
426 5.0908 0.00000
427 5.1194 0.00000
428 5.1341 0.00000
429 5.1430 0.00000
430 5.1656 0.00000
431 5.1940 0.00000
432 5.2028 0.00000
433 5.2453 0.00000
434 5.2483 0.00000
435 5.2715 0.00000
436 5.2818 0.00000
437 5.3142 0.00000
438 5.3146 0.00000
439 5.3253 0.00000
440 5.3359 0.00000
441 5.3894 0.00000
442 5.4010 0.00000
443 5.4142 0.00000
444 5.4272 0.00000
445 5.4347 0.00000
446 5.5004 0.00000
447 5.5248 0.00000
448 5.5363 0.00000
k-point 2 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -27.2758 2.00000
2 -27.2758 2.00000
3 -26.7437 2.00000
4 -26.7437 2.00000
5 -25.9045 2.00000
6 -25.9045 2.00000
7 -25.8910 2.00000
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9 -25.7634 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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102348
Edisp (eV): -9.17934
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 135651.38940138054.70678************ 0.00000 0.00000 -477.84674
Hartree147024.85531147757.10562************ -0.00000 -0.00000 -62.01036
E(xc) -2949.43878 -2938.69986 -2939.74323 0.00000 0.00000 -1.83888
Local ************************277692.65502 -0.00000 -0.00000 406.39334
n-local -1703.65678 -1696.36697 -1687.58989 0.00000 -0.00000 -5.58814
augment 449.03431 418.41944 411.99694 0.00000 0.00000 8.97827
Kinetic 12612.49037 12141.14421 12050.61357 0.00000 -0.00000 129.04524
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.44481 -12.63516 -9.69498 0.00000 -0.00000 -0.13110
-------------------------------------------------------------------------------------
Total 2.21870 -2.58424 -7.33480 0.00000 0.00000 -2.99836
in kB 0.77659 -0.90454 -2.56735 0.00000 0.00000 -1.04949
external pressure = -0.90 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.413E+01 -.620E+02 -.202E+03 -.472E+01 0.681E+02 0.207E+03 0.707E+00 -.606E+01 -.561E+01 -.694E-04 0.240E-04 0.361E-03
0.413E+01 0.620E+02 -.202E+03 -.472E+01 -.681E+02 0.207E+03 0.707E+00 0.606E+01 -.561E+01 -.694E-04 -.240E-04 0.361E-03
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0.568E+01 0.154E+02 0.136E+03 -.589E+01 -.172E+02 -.144E+03 0.258E+00 0.182E+01 0.811E+01 0.196E-03 -.429E-05 0.314E-03
0.568E+01 -.154E+02 0.136E+03 -.589E+01 0.172E+02 -.144E+03 0.258E+00 -.182E+01 0.811E+01 0.196E-03 0.429E-05 0.314E-03
0.704E+00 0.152E+02 -.433E+02 -.707E+00 -.170E+02 0.339E+02 0.666E-01 0.178E+01 0.858E+01 0.531E-04 0.110E-03 0.285E-03
0.704E+00 -.152E+02 -.433E+02 -.707E+00 0.170E+02 0.339E+02 0.666E-01 -.178E+01 0.858E+01 0.531E-04 -.110E-03 0.285E-03
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0.296E+01 0.902E+00 -.180E+03 -.297E+01 -.105E+01 0.180E+03 0.896E-02 0.138E+00 0.713E+00 0.406E-04 -.394E-04 0.364E-04
0.296E+01 -.902E+00 -.180E+03 -.297E+01 0.105E+01 0.180E+03 0.896E-02 -.138E+00 0.713E+00 0.406E-04 0.394E-04 0.364E-04
-----------------------------------------------------------------------------------------------
-.412E+01 0.104E-09 0.121E+03 -.573E-12 -.194E-12 -.381E-11 0.412E+01 0.000E+00 -.121E+03 0.284E-02 -.249E-12 0.122E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.24427 5.00693 4.29733 -0.059642 -0.214613 -0.045349
22.04472 2.20354 4.29733 -0.059642 0.214613 -0.045349
1.36918 1.41559 4.37560 -0.034507 0.033826 -0.508193
15.16963 5.79488 4.37560 -0.034507 -0.033826 -0.508193
10.80859 1.41595 8.62509 -0.024841 -0.030360 0.046528
24.60904 5.79452 8.62509 -0.024841 0.030360 0.046528
3.83327 5.00887 8.73523 0.065616 0.052787 0.025551
17.63372 2.20160 8.73523 0.065616 -0.052787 0.025551
2.10314 2.50255 5.10334 0.237171 0.219684 0.142028
15.90359 4.70792 5.10334 0.237171 -0.219684 0.142028
7.82566 4.97402 5.70691 -0.237647 -0.076161 0.189951
21.62611 2.23645 5.70691 -0.237647 0.076161 0.189951
9.67562 5.38054 4.18321 0.018141 0.242094 -0.176191
23.47607 1.82993 4.18321 0.018141 -0.242094 -0.176191
8.06452 3.67319 3.64086 -0.180435 -0.213134 -0.103858
21.86497 3.53728 3.64086 -0.180435 0.213134 -0.103858
26.10443 6.99701 3.21537 0.118044 -0.049133 -0.172793
12.30398 0.21346 3.21537 0.118044 0.049133 -0.172793
1.00704 3.41849 7.53927 0.075130 -0.042595 0.011076
14.80749 3.79198 7.53927 0.075130 0.042595 0.011076
26.97960 4.18360 3.49299 -0.105307 -0.027676 -0.239215
13.17915 3.02687 3.49299 -0.105307 0.027676 -0.239215
10.29973 2.25693 2.93349 0.039155 0.100607 -0.180889
24.10018 4.95354 2.93349 0.039155 -0.100607 -0.180889
4.74343 2.97479 5.65521 0.415796 -0.404447 -0.220261
18.54388 4.23568 5.65521 0.415796 0.404447 -0.220261
4.81176 3.48650 3.04091 0.083233 -0.341607 -0.255042
18.61221 3.72397 3.04091 0.083233 0.341607 -0.255042
2.47653 4.99073 4.06506 -0.005590 0.027592 -0.045957
16.27698 2.21974 4.06506 -0.005590 -0.027592 -0.045957
4.58047 6.07298 9.41496 0.116006 0.162590 0.106937
18.38092 1.13749 9.41496 0.116006 -0.162590 0.106937
7.38497 6.03292 3.57491 -0.151878 0.168172 -0.211682
21.18542 1.17755 3.57491 -0.151878 -0.168172 -0.211682
10.06801 2.45629 7.84509 -0.156516 0.392845 -0.361856
23.86846 4.75418 7.84509 -0.156516 -0.392845 -0.361856
1.80472 1.35631 2.97274 0.112007 -0.047700 -0.231628
15.60517 5.85416 2.97274 0.112007 0.047700 -0.231628
10.41825 1.35971 10.00740 -0.178592 -0.142209 0.363856
24.21870 5.85076 10.00740 -0.178592 0.142209 0.363856
4.27667 4.93848 7.28493 0.096537 -0.023156 -0.404048
18.07712 2.27199 7.28493 0.096537 0.023156 -0.404048
27.49985 1.72054 4.48679 -0.157961 -0.035331 -0.103930
13.69940 5.48993 4.48679 -0.157961 0.035331 -0.103930
12.29487 1.74278 8.52357 0.588414 0.168528 -0.290113
26.09532 5.46769 8.52357 0.588414 -0.168528 -0.290113
2.37384 5.33476 8.76698 -0.397293 0.076776 -0.185961
16.17429 1.87571 8.76698 -0.397293 -0.076776 -0.185961
1.60634 0.09662 5.04548 0.183175 -0.238285 0.244056
15.40679 7.11385 5.04548 0.183175 0.238285 0.244056
10.62387 0.12043 7.89077 0.084010 -0.447290 -0.309346
24.42432 7.09004 7.89077 0.084010 0.447290 -0.309346
4.02251 3.67884 9.35938 0.014146 -0.335438 0.082613
17.82296 3.53163 9.35938 0.014146 0.335438 0.082613
11.11167 3.40765 5.56235 -0.029293 0.004339 0.083188
24.91212 3.80282 5.56235 -0.029293 -0.004339 0.083188
1.82035 0.55357 7.83221 0.015116 -0.055044 -0.019090
15.62080 6.65690 7.83221 0.015116 0.055044 -0.019090
10.30759 0.54316 5.28406 -0.073047 0.044846 0.129459
24.10804 6.66731 5.28406 -0.073047 -0.044846 0.129459
12.85145 4.15101 9.58231 0.010385 0.004257 0.241659
26.65190 3.05946 9.58231 0.010385 -0.004257 0.241659
26.96012 5.78534 5.86655 -0.028877 -0.042667 0.072276
13.15967 1.42513 5.86655 -0.028877 0.042667 0.072276
12.80500 5.84369 7.24206 0.052099 0.043952 -0.080840
26.60545 1.36678 7.24206 0.052099 -0.043952 -0.080840
1.85532 2.24791 10.15022 -0.014983 0.022547 0.274417
15.65577 4.96256 10.15022 -0.014983 -0.022547 0.274417
5.00563 6.37442 2.80370 -0.205628 0.565517 -0.254298
18.80608 0.83605 2.80370 -0.205628 -0.565517 -0.254298
7.25668 6.57254 9.96676 0.066163 0.339483 -0.045373
21.05713 0.63793 9.96676 0.066163 -0.339483 -0.045373
7.38472 2.81685 7.22293 0.163226 0.069376 -0.008653
21.18517 4.39362 7.22293 0.163226 -0.069376 -0.008653
7.37951 7.16498 7.33196 0.083515 -0.133913 0.021863
21.17996 0.04549 7.33196 0.083515 0.133913 0.021863
4.72360 7.18157 5.82395 0.019187 0.082683 0.068310
18.52405 0.02890 5.82395 0.019187 -0.082683 0.068310
7.22283 3.55519 10.09815 -0.149436 0.144727 0.992649
21.02328 3.65528 10.09815 -0.149436 -0.144727 0.992649
5.12236 1.38134 8.36803 -0.109459 0.047136 -0.023013
18.92281 5.82913 8.36803 -0.109459 -0.047136 -0.023013
6.88332 1.37960 4.57161 -0.020981 -0.012619 0.037476
20.68377 5.83087 4.57161 -0.020981 0.012619 0.037476
9.43153 4.98962 8.94537 0.003703 0.027877 -0.185427
23.23198 2.22085 8.94537 0.003703 -0.027877 -0.185427
13.63341 7.01541 9.87461 -0.109884 -0.120150 0.186458
27.43386 0.19506 9.87461 -0.109884 0.120150 0.186458
26.60215 6.83429 2.39603 -0.025133 -0.022331 0.194702
12.80170 0.37618 2.39603 -0.025133 0.022331 0.194702
1.44994 3.16901 6.70121 0.017390 0.093953 0.046447
15.25039 4.04146 6.70121 0.017390 -0.093953 0.046447
26.59380 0.53572 3.66281 -0.048914 0.063746 0.108839
12.79335 6.67475 3.66281 -0.048914 -0.063746 0.108839
1.53176 4.15829 7.98171 -0.076475 -0.060496 -0.052250
15.33221 3.05218 7.98171 -0.076475 0.060496 -0.052250
27.09374 3.30999 3.96563 0.084554 0.015608 0.084035
13.29329 3.90048 3.96563 0.084554 -0.015608 0.084035
26.90992 3.91979 2.55830 -0.149644 0.053782 0.181951
13.10947 3.29068 2.55830 -0.149644 -0.053782 0.181951
9.49640 2.82426 3.11024 -0.000906 0.068353 0.070149
23.29685 4.38621 3.11024 -0.000906 -0.068353 0.070149
24.14831 5.12430 1.97794 -0.091217 -0.004726 0.283367
10.34786 2.08617 1.97794 -0.091217 0.004726 0.283367
26.71810 1.54382 6.28593 -0.130953 -0.032653 0.137769
12.91765 5.66665 6.28593 -0.130953 0.032653 0.137769
3.87796 2.50338 5.65525 -0.193604 -0.016618 -0.114469
17.67841 4.70709 5.65525 -0.193604 0.016618 -0.114469
4.62928 3.68096 6.37479 -0.082724 0.531165 0.137335
18.42973 3.52951 6.37479 -0.082724 -0.531165 0.137335
5.22705 2.76135 2.55292 0.277731 0.088372 0.321357
19.02750 4.44912 2.55292 0.277731 -0.088372 0.321357
4.91242 3.34490 4.04988 0.085037 -0.543054 0.677509
18.71287 3.86557 4.04988 0.085037 0.543054 0.677509
2.27663 4.11105 4.51912 -0.404695 0.212170 0.234537
16.07708 3.09942 4.51912 -0.404695 -0.212170 0.234537
7.45951 2.16982 4.38304 -0.102522 -0.056916 -0.032301
21.25996 5.04065 4.38304 -0.102522 0.056916 -0.032301
10.71256 3.15335 6.45205 -0.054863 0.169202 -0.040818
24.51301 4.05712 6.45205 -0.054863 -0.169202 -0.040818
10.61351 4.15602 5.15389 -0.066654 -0.047186 0.133115
24.41396 3.05445 5.15389 -0.066654 0.047186 0.133115
2.03502 6.89197 8.28352 -0.040470 0.039786 -0.048534
15.83547 0.31850 8.28352 -0.040470 -0.039786 -0.048534
10.10765 6.89231 4.83327 -0.058825 -0.038613 0.132270
23.90810 0.31816 4.83327 -0.058825 0.038613 0.132270
12.62208 3.28960 9.12728 0.015520 -0.137256 -0.095241
26.42253 3.92087 9.12728 0.015520 0.137256 -0.095241
1.86551 0.37812 6.87013 0.019203 -0.013790 0.047243
15.66596 6.83235 6.87013 0.019203 0.013790 0.047243
10.29001 0.39989 6.28088 0.000310 -0.147704 -0.100181
24.09046 6.81058 6.28088 0.000310 0.147704 -0.100181
12.75484 3.95863 10.52875 -0.050393 0.053296 -0.111214
26.55529 3.25184 10.52875 -0.050393 -0.053296 -0.111214
0.10391 6.41215 5.74777 -0.102527 -0.016801 0.110883
13.90436 0.79832 5.74777 -0.102527 0.016801 0.110883
11.99354 6.39839 7.41225 0.013254 -0.035524 0.005248
25.79399 0.81208 7.41225 0.013254 0.035524 0.005248
2.65419 2.82443 9.98750 0.002095 0.062310 -0.118514
16.45464 4.38604 9.98750 0.002095 -0.062310 -0.118514
12.95748 1.53955 6.83616 0.076559 -0.033642 0.082767
26.75793 5.67092 6.83616 0.076559 0.033642 0.082767
5.93738 6.15250 3.23126 1.134399 -0.070454 -0.052678
19.73783 1.05797 3.23126 1.134399 0.070454 -0.052678
6.39846 6.09974 9.96564 -0.088544 -0.196888 -0.038964
20.19891 1.11073 9.96564 -0.088544 0.196888 -0.038964
8.29135 2.52575 7.51185 0.110830 0.043221 0.002855
22.09180 4.68472 7.51185 0.110830 -0.043221 0.002855
5.00258 0.08741 2.50286 0.097862 -0.104447 0.214658
18.80303 7.12306 2.50286 0.097862 0.104447 0.214658
7.14335 0.07101 10.62141 0.122252 0.053235 -0.108296
20.94380 7.13946 10.62141 0.122252 -0.053235 -0.108296
7.52685 3.67748 6.75032 0.041599 -0.032720 -0.032302
21.32730 3.53299 6.75032 0.041599 0.032720 -0.032302
7.64060 6.36568 6.82040 0.034901 -0.001626 0.161445
21.44105 0.84479 6.82040 0.034901 0.001626 0.161445
4.53060 6.35293 6.36314 0.027051 -0.062344 0.127509
18.33105 0.85754 6.36314 0.027051 0.062344 0.127509
6.98655 2.72463 10.53354 -0.094150 -0.159768 0.104060
20.78700 4.48584 10.53354 -0.094150 0.159768 0.104060
7.44702 6.95035 8.31691 -0.044667 -0.025019 0.033635
21.24747 0.26012 8.31691 -0.044667 0.025019 0.033635
4.69281 6.94621 4.88271 0.061630 -0.002610 0.189757
18.49326 0.26426 4.88271 0.061630 0.002610 0.189757
7.20658 3.33143 9.16636 0.063284 -0.051597 -0.914415
21.00703 3.87904 9.16636 0.063284 0.051597 -0.914415
4.79710 0.54859 8.79958 -0.007655 0.113618 -0.012413
18.59755 6.66188 8.79958 -0.007655 -0.113618 -0.012413
7.39083 0.56477 4.33661 -0.052271 0.052985 -0.034505
21.19128 6.64570 4.33661 -0.052271 -0.052985 -0.034505
9.89407 4.18993 8.63013 0.015276 0.032963 0.062956
23.69452 3.02054 8.63013 0.015276 -0.032963 0.062956
2.18099 5.85550 4.49983 -0.447022 -0.191781 0.251650
15.98144 1.35497 4.49983 -0.447022 0.191781 0.251650
9.95526 5.76123 8.65157 -0.026814 -0.034068 0.015619
23.75571 1.44924 8.65157 -0.026814 0.034068 0.015619
4.71806 2.19548 8.76758 -0.027742 -0.086953 0.051911
18.51851 5.01499 8.76758 -0.027742 0.086953 0.051911
13.12307 6.82542 10.68008 -0.087272 0.036692 -0.138789
26.92352 0.38505 10.68008 -0.087272 -0.036692 -0.138789
13.13341 0.54878 9.42571 0.037711 0.138319 -0.142991
26.93386 6.66169 9.42571 0.037711 -0.138319 -0.142991
15.58438 5.12862 11.10534 0.109954 -0.026370 -0.271440
1.78393 2.08185 11.10534 0.109954 0.026370 -0.271440
11.67149 1.78626 4.53762 0.171092 0.044592 -0.543390
25.47194 5.42421 4.53762 0.171092 -0.044592 -0.543390
3.74011 4.98780 2.70854 -0.179196 0.058801 0.143334
17.54056 2.22267 2.70854 -0.179196 -0.058801 0.143334
6.14055 1.34718 6.64199 -0.102907 -0.088881 -0.248215
19.94100 5.86329 6.64199 -0.102907 0.088881 -0.248215
14.22202 5.40290 8.65922 -0.008915 -0.006439 0.245660
0.42157 1.80757 8.65922 -0.008915 0.006439 0.245660
-----------------------------------------------------------------------------------
total drift: 0.003431 0.000000 -0.003452
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1005.6100647312 eV
energy without entropy= -1005.6097780802 energy(sigma->0) = -1005.60992141
d Force = 0.4151367E+00[ 0.313E+00, 0.518E+00] d Energy = 0.4148019E+00 0.335E-03
d Force = 0.1727555E+02[ 0.174E+02, 0.172E+02] d Ewald = 0.1727687E+02-0.132E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.414802 1 .order -0.415137 -0.517673 -0.312600
(g-gl).g = 0.177E+01 g.g = 0.192E+01 gl.gl = 0.178E+01
g(Force) = 0.192E+01 g(Stress)= 0.000E+00 ortho = 0.459E-01
gamma = 0.99536
trial = 0.26326
opt step = 0.66455 (harmonic = 0.66455) maximal distance =0.08641754
next E = -1005.848653 (d E = -0.65339)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.4679293E-01 (-0.1674392E+02)
number of electron 640.0000017 magnetization
augmentation part 48.7366812 magnetization
free energy = -0.996383923081E+03 energy without entropy= -0.996383923081E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.3175209E+00 (-0.3865174E+00)
number of electron 640.0000017 magnetization
augmentation part 48.7655769 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8669
0.8669
free energy = -0.996701444002E+03 energy without entropy= -0.996701444002E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.2905929E-01 (-0.8157716E-02)
number of electron 640.0000017 magnetization
augmentation part 48.7483914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
1.1034 1.4532
free energy = -0.996672384711E+03 energy without entropy= -0.996672384711E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1246709E-01 (-0.6059908E-02)
number of electron 640.0000017 magnetization
augmentation part 48.7408360 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3292
1.9288 1.0294 1.0294
free energy = -0.996659917622E+03 energy without entropy= -0.996659917622E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.1458304E-02 (-0.1549120E-02)
number of electron 640.0000017 magnetization
augmentation part 48.7429765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3312
2.3522 1.0393 1.0393 0.8940
free energy = -0.996658459319E+03 energy without entropy= -0.996658459319E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1783491E-03 (-0.2582195E-03)
number of electron 640.0000017 magnetization
augmentation part 48.7432619 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3550
2.4851 1.1603 1.1603 0.9846 0.9846
free energy = -0.996658280969E+03 energy without entropy= -0.996658280969E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.1907032E-03 (-0.5199049E-04)
number of electron 640.0000017 magnetization
augmentation part 48.7439177 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4315
2.6290 1.9328 1.1662 0.8993 0.9809 0.9809
free energy = -0.996658471673E+03 energy without entropy= -0.996658471673E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.5822939E-03 (-0.4778633E-04)
number of electron 640.0000017 magnetization
augmentation part 48.7441861 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4162
2.3830 2.3830 1.2848 1.0130 1.0130 0.9747 0.8619
free energy = -0.996659053967E+03 energy without entropy= -0.996659053967E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.6315145E-03 (-0.5917768E-04)
number of electron 640.0000017 magnetization
augmentation part 48.7440405 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4391
2.6912 2.6912 1.2791 1.2791 0.9620 0.9620 0.8240 0.8240
free energy = -0.996659685481E+03 energy without entropy= -0.996659685481E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.5109256E-03 (-0.1205564E-04)
number of electron 640.0000017 magnetization
augmentation part 48.7443145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6344
4.1488 2.8224 1.4931 1.4931 1.0015 1.0015 0.9542 0.9542 0.8405
free energy = -0.996660196407E+03 energy without entropy= -0.996660196407E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.4664108E-03 (-0.9389736E-05)
number of electron 640.0000017 magnetization
augmentation part 48.7444022 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6698
5.0278 2.6644 1.6618 1.6618 0.9716 0.9716 1.0250 1.0250 0.8447 0.8447
free energy = -0.996660662817E+03 energy without entropy= -0.996660662817E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1628351E-03 (-0.6393810E-05)
number of electron 640.0000017 magnetization
augmentation part 48.7443001 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5349
5.0578 2.6695 1.6789 1.6789 0.9670 0.9670 1.0420 1.0420 0.8401 0.8401
0.1003
free energy = -0.996660825653E+03 energy without entropy= -0.996660825653E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.4737652E-04 ( 0.5022793E-07)
number of electron 640.0000017 magnetization
augmentation part 48.7442979 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6332
5.5014 2.5411 1.9851 1.9851 1.1441 1.1441 0.9496 0.9496 0.8739 0.8739
0.8254 0.8254
free energy = -0.996660873029E+03 energy without entropy= -0.996660873029E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.1673839E-03 (-0.1070516E-05)
number of electron 640.0000017 magnetization
augmentation part 48.7442769 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7009
6.0977 2.9788 2.5621 1.9531 1.4370 0.9901 0.9901 1.0695 0.9640 0.9640
0.7205 0.6921 0.6921
free energy = -0.996661040413E+03 energy without entropy= -0.996661040413E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.9429350E-04 (-0.4442602E-06)
number of electron 640.0000017 magnetization
augmentation part 48.7443198 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7068
6.4887 3.0497 2.5015 2.1641 1.3805 1.3805 0.9887 0.9887 0.9431 0.9431
0.7729 0.7729 0.7601 0.7601
free energy = -0.996661134706E+03 energy without entropy= -0.996661134706E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.2492017E-04 ( 0.3013330E-07)
number of electron 640.0000017 magnetization
augmentation part 48.7443392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7256
6.5955 3.1009 2.9675 2.1365 1.4642 1.4642 1.0665 1.0665 0.9369 0.9369
0.9394 0.9394 0.8601 0.7049 0.7049
free energy = -0.996661159627E+03 energy without entropy= -0.996661159627E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.2692758E-04 ( 0.2925614E-07)
number of electron 640.0000017 magnetization
augmentation part 48.7443368 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7090
6.5242 3.5957 2.7032 1.7958 1.7958 1.5427 1.4355 0.9812 0.9812 0.9707
0.9707 0.8985 0.8985 0.8118 0.7190 0.7190
free energy = -0.996661186554E+03 energy without entropy= -0.996661186554E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1111436E-04 ( 0.1149280E-06)
number of electron 640.0000017 magnetization
augmentation part 48.7443309 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7798
6.8198 4.2526 2.4350 2.2234 2.2234 1.7194 1.3620 1.1229 1.1229 0.9941
0.9941 0.9066 0.9066 0.8744 0.8744 0.7125 0.7125
free energy = -0.996661197669E+03 energy without entropy= -0.996661197669E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.1493191E-04 ( 0.1072470E-06)
number of electron 640.0000017 magnetization
augmentation part 48.7443266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8518
7.5570 5.1222 2.6115 2.2154 2.2154 1.7444 1.7444 0.9914 0.9914 1.1317
1.1317 0.9187 0.9187 0.9095 0.9095 0.7873 0.7161 0.7161
free energy = -0.996661212600E+03 energy without entropy= -0.996661212600E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.4125221E-05 ( 0.1364825E-06)
number of electron 640.0000017 magnetization
augmentation part 48.7443266 magnetization
free energy = -0.996661216726E+03 energy without entropy= -0.996661216726E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -98.4665 2 -98.4665 3 -98.8874 4 -98.8874 5 -97.3565
6 -97.3565 7 -97.6328 8 -97.6328 9 -78.6853 10 -78.6853
11 -77.9359 12 -77.9359 13 -77.9244 14 -77.9244 15 -78.1309
16 -78.1309 17 -79.2152 18 -79.2152 19 -77.8047 20 -77.8047
21 -79.0907 22 -79.0907 23 -79.1393 24 -79.1393 25 -79.2093
26 -79.2093 27 -80.9652 28 -80.9652 29 -79.9873 30 -79.9873
31 -77.0944 32 -77.0944 33 -78.4058 34 -78.4058 35 -77.1979
36 -77.1979 37 -78.2029 38 -78.2029 39 -76.6527 40 -76.6527
41 -77.5387 42 -77.5387 43 -78.5889 44 -78.5889 45 -77.2778
46 -77.2778 47 -77.2602 48 -77.2602 49 -78.6613 50 -78.6613
51 -77.1973 52 -77.1973 53 -77.2228 54 -77.2228 55 -78.1128
56 -78.1128 57 -77.7613 58 -77.7613 59 -77.8676 60 -77.8676
61 -78.0083 62 -78.0083 63 -78.3303 64 -78.3303 65 -77.9379
66 -77.9379 67 -78.2801 68 -78.2801 69 -81.0786 70 -81.0786
71 -77.0788 72 -77.0788 73 -78.1246 74 -78.1246 75 -77.5113
76 -77.5113 77 -78.8173 78 -78.8173 79 -76.3056 80 -76.3056
81 -77.8429 82 -77.8429 83 -78.8617 84 -78.8617 85 -75.6183
86 -75.6183 87 -78.2562 88 -78.2562 89 -43.4477 90 -43.4477
91 -41.7315 92 -41.7315 93 -42.2459 94 -42.2459 95 -40.8188
96 -40.8188 97 -42.1452 98 -42.1452 99 -43.2899 100 -43.2899
101 -42.1255 102 -42.1255 103 -43.4615 104 -43.4615 105 -41.7844
106 -41.7844 107 -42.6668 108 -42.6668 109 -41.6265 110 -41.6265
111 -45.1049 112 -45.1049 113 -42.9715 114 -42.9715 115 -42.6727
116 -42.6727 117 -42.0668 118 -42.0668 119 -41.1179 120 -41.1179
121 -41.6631 122 -41.6631 123 -40.8199 124 -40.8199 125 -41.2683
126 -41.2683 127 -40.9071 128 -40.9071 129 -41.6715 130 -41.6715
131 -40.9235 132 -40.9235 133 -42.1886 134 -42.1886 135 -42.0729
136 -42.0729 137 -41.1367 138 -41.1367 139 -41.3079 140 -41.3079
141 -41.3917 142 -41.3917 143 -42.6263 144 -42.6263 145 -40.6565
146 -40.6565 147 -41.3508 148 -41.3508 149 -45.0864 150 -45.0864
151 -41.2865 152 -41.2865 153 -41.4465 154 -41.4465 155 -41.1306
156 -41.1306 157 -41.6251 158 -41.6251 159 -40.3099 160 -40.3099
161 -40.3069 162 -40.3069 163 -43.0151 164 -43.0151 165 -40.6319
166 -40.6319 167 -41.1619 168 -41.1619 169 -42.3201 170 -42.3201
171 -39.6699 172 -39.6699 173 -42.5340 174 -42.5340 175 -39.6019
176 -39.6019 177 -41.1757 178 -41.1757 179 -42.3502 180 -42.3502
181 -41.1521 182 -41.1521 183 -42.5832 184 -42.5832 185 -42.4400
186 -42.4400 187 -45.8411 188 -45.8411 189 -42.3107 190 -42.3107
191 -41.7870 192 -41.7870
E-fermi : -2.1761 XC(G=0): -3.5963 alpha+bet : -2.5444
Fermi energy: -2.1760891388
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.2292 2.00000
2 -27.2292 2.00000
3 -26.8109 2.00000
4 -26.8109 2.00000
5 -26.0113 2.00000
6 -26.0113 2.00000
7 -25.8485 2.00000
8 -25.8485 2.00000
9 -25.5135 2.00000
10 -25.5135 2.00000
11 -25.3921 2.00000
12 -25.3921 2.00000
13 -24.1938 2.00000
14 -24.1938 2.00000
15 -23.9615 2.00000
16 -23.9615 2.00000
17 -23.7633 2.00000
18 -23.7604 2.00000
19 -23.7558 2.00000
20 -23.7533 2.00000
21 -23.7252 2.00000
22 -23.7247 2.00000
23 -23.4525 2.00000
24 -23.4524 2.00000
25 -23.3463 2.00000
26 -23.3462 2.00000
27 -23.1873 2.00000
28 -23.1872 2.00000
29 -23.0253 2.00000
30 -23.0250 2.00000
31 -22.9931 2.00000
32 -22.9931 2.00000
33 -22.9675 2.00000
34 -22.9668 2.00000
35 -22.9012 2.00000
36 -22.9011 2.00000
37 -22.8718 2.00000
38 -22.8715 2.00000
39 -22.8609 2.00000
40 -22.8604 2.00000
41 -22.7816 2.00000
42 -22.7812 2.00000
43 -22.6775 2.00000
44 -22.6775 2.00000
45 -22.6500 2.00000
46 -22.6500 2.00000
47 -22.5858 2.00000
48 -22.5857 2.00000
49 -22.5572 2.00000
50 -22.5551 2.00000
51 -22.5263 2.00000
52 -22.5225 2.00000
53 -22.4745 2.00000
54 -22.4729 2.00000
55 -22.4086 2.00000
56 -22.4085 2.00000
57 -22.3454 2.00000
58 -22.3454 2.00000
59 -22.2975 2.00000
60 -22.2975 2.00000
61 -22.1268 2.00000
62 -22.1267 2.00000
63 -21.8715 2.00000
64 -21.8715 2.00000
65 -21.8062 2.00000
66 -21.8061 2.00000
67 -21.7436 2.00000
68 -21.7436 2.00000
69 -21.6828 2.00000
70 -21.6828 2.00000
71 -21.6083 2.00000
72 -21.6080 2.00000
73 -21.5740 2.00000
74 -21.5737 2.00000
75 -21.4670 2.00000
76 -21.4669 2.00000
77 -21.0644 2.00000
78 -21.0644 2.00000
79 -20.3386 2.00000
80 -20.3386 2.00000
81 -13.9098 2.00000
82 -13.9094 2.00000
83 -13.6203 2.00000
84 -13.6200 2.00000
85 -13.2265 2.00000
86 -13.2256 2.00000
87 -12.8261 2.00000
88 -12.8251 2.00000
89 -12.6437 2.00000
90 -12.6399 2.00000
91 -12.3016 2.00000
92 -12.3011 2.00000
93 -11.9518 2.00000
94 -11.9430 2.00000
95 -11.8650 2.00000
96 -11.8564 2.00000
97 -11.7207 2.00000
98 -11.7129 2.00000
99 -11.5919 2.00000
100 -11.5859 2.00000
101 -11.5240 2.00000
102 -11.5190 2.00000
103 -11.4305 2.00000
104 -11.4170 2.00000
105 -11.3722 2.00000
106 -11.3643 2.00000
107 -11.2907 2.00000
108 -11.2900 2.00000
109 -11.1677 2.00000
110 -11.1661 2.00000
111 -11.0327 2.00000
112 -11.0262 2.00000
113 -10.9986 2.00000
114 -10.9960 2.00000
115 -10.9214 2.00000
116 -10.9082 2.00000
117 -10.8754 2.00000
118 -10.8677 2.00000
119 -10.8072 2.00000
120 -10.8005 2.00000
121 -10.7943 2.00000
122 -10.7930 2.00000
123 -10.7392 2.00000
124 -10.7342 2.00000
125 -10.6633 2.00000
126 -10.6507 2.00000
127 -10.5246 2.00000
128 -10.5223 2.00000
129 -10.4690 2.00000
130 -10.4386 2.00000
131 -10.3552 2.00000
132 -10.3509 2.00000
133 -10.2697 2.00000
134 -10.2689 2.00000
135 -10.2323 2.00000
136 -10.2279 2.00000
137 -10.0572 2.00000
138 -10.0524 2.00000
139 -9.9512 2.00000
140 -9.9476 2.00000
141 -9.7260 2.00000
142 -9.7245 2.00000
143 -9.6798 2.00000
144 -9.6798 2.00000
145 -9.5700 2.00000
146 -9.5686 2.00000
147 -9.4739 2.00000
148 -9.4669 2.00000
149 -9.3871 2.00000
150 -9.3725 2.00000
151 -9.3211 2.00000
152 -9.3196 2.00000
153 -9.2314 2.00000
154 -9.2305 2.00000
155 -9.0906 2.00000
156 -9.0839 2.00000
157 -9.0108 2.00000
158 -8.9883 2.00000
159 -8.9055 2.00000
160 -8.9018 2.00000
161 -8.8676 2.00000
162 -8.8577 2.00000
163 -8.7980 2.00000
164 -8.7893 2.00000
165 -8.7281 2.00000
166 -8.7265 2.00000
167 -8.6361 2.00000
168 -8.6330 2.00000
169 -8.6040 2.00000
170 -8.5995 2.00000
171 -8.4177 2.00000
172 -8.4060 2.00000
173 -8.3694 2.00000
174 -8.3691 2.00000
175 -8.3434 2.00000
176 -8.3421 2.00000
177 -8.2405 2.00000
178 -8.2160 2.00000
179 -8.1712 2.00000
180 -8.1453 2.00000
181 -7.9892 2.00000
182 -7.9888 2.00000
183 -7.9432 2.00000
184 -7.9294 2.00000
185 -7.8776 2.00000
186 -7.8726 2.00000
187 -7.8032 2.00000
188 -7.8002 2.00000
189 -7.7340 2.00000
190 -7.7229 2.00000
191 -7.6474 2.00000
192 -7.6306 2.00000
193 -7.5868 2.00000
194 -7.5750 2.00000
195 -7.5270 2.00000
196 -7.4889 2.00000
197 -7.4778 2.00000
198 -7.4510 2.00000
199 -7.4311 2.00000
200 -7.4166 2.00000
201 -7.3359 2.00000
202 -7.3268 2.00000
203 -7.2182 2.00000
204 -7.2007 2.00000
205 -7.1346 2.00000
206 -7.1255 2.00000
207 -7.0865 2.00000
208 -7.0745 2.00000
209 -6.9894 2.00000
210 -6.9884 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
43.246 49.672 0.005 -0.009 -0.008 0.007 -0.012 -0.011
49.672 57.055 0.006 -0.010 -0.009 0.008 -0.013 -0.012
0.005 0.006 8.811 0.001 0.001 11.934 0.001 0.001
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total augmentation occupancy for first ion, spin component: 1
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-0.237 0.193 -0.056 0.244 -5.050 0.039 -0.150 2.725
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102352
Edisp (eV): -9.18104
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 135659.18758138044.08493************ 0.00000 0.00000 -464.66789
Hartree146990.84563147727.53470************ -0.00000 -0.00000 -44.46881
E(xc) -2948.02283 -2937.26978 -2938.32857 -0.00000 0.00000 -1.79501
Local ************************277696.37914 -0.00000 0.00000 375.87464
n-local -1701.18110 -1692.51329 -1683.92595 0.00000 -0.00000 -6.54470
augment 448.21943 417.89328 411.85832 -0.00000 0.00000 8.95448
Kinetic 12602.77854 12133.08181 12047.16176 0.00000 -0.00000 130.13787
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.45224 -12.59660 -9.67602 0.00000 -0.00000 -0.11886
-------------------------------------------------------------------------------------
Total -1.51515 -12.83868 -9.99662 0.00000 0.00000 -2.62827
in kB -0.53034 -4.49383 -3.49904 0.00000 0.00000 -0.91995
external pressure = -2.84 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.109E+02 -.852E-10 0.101E+03 -.755E-13 -.218E-12 0.119E-11 0.109E+02 0.000E+00 -.101E+03 -.664E-04 -.806E-12 0.196E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.22943 4.99950 4.28876 0.268968 0.007150 -0.089937
22.02988 2.21097 4.28876 0.268968 -0.007150 -0.089937
1.37202 1.41737 4.35689 0.125110 -0.114882 -0.347265
15.17247 5.79310 4.35689 0.125110 0.114882 -0.347265
10.81417 1.41335 8.61441 0.279056 0.107638 -0.577502
24.61462 5.79712 8.61441 0.279056 -0.107638 -0.577502
3.82638 5.00846 8.72189 0.044710 -0.243217 0.412337
17.62683 2.20201 8.72189 0.044710 0.243217 0.412337
2.10623 2.50904 5.08831 0.118601 0.087637 0.144343
15.90668 4.70143 5.08831 0.118601 -0.087637 0.144343
7.81168 4.97083 5.69860 -0.227018 -0.101231 0.173004
21.61213 2.23964 5.69860 -0.227018 0.101231 0.173004
9.66025 5.39647 4.16704 -0.251665 0.086021 -0.096030
23.46070 1.81400 4.16704 -0.251665 -0.086021 -0.096030
8.06378 3.66873 3.63006 -0.196609 -0.261087 -0.053944
21.86423 3.54174 3.63006 -0.196609 0.261087 -0.053944
26.10564 6.99605 3.21348 0.187012 0.037301 -0.167828
12.30519 0.21442 3.21348 0.187012 -0.037301 -0.167828
1.00772 3.42208 7.54127 0.081815 -0.065754 0.067061
14.80817 3.78839 7.54127 0.081815 0.065754 0.067061
26.98697 4.18672 3.49041 -0.168128 -0.236249 -0.326339
13.18652 3.02375 3.49041 -0.168128 0.236249 -0.326339
10.30425 2.26843 2.93352 -0.140460 0.249306 0.062815
24.10470 4.94204 2.93352 -0.140460 -0.249306 0.062815
4.74351 2.98610 5.63269 0.325443 -0.136349 0.207257
18.54396 4.22437 5.63269 0.325443 0.136349 0.207257
4.80675 3.45914 3.04372 -0.003341 -0.135616 0.519665
18.60720 3.75133 3.04372 -0.003341 0.135616 0.519665
2.43902 4.99142 4.06120 -0.198155 0.039852 0.632536
16.23947 2.21905 4.06120 -0.198155 -0.039852 0.632536
4.57405 6.06943 9.40750 0.062659 0.123064 0.039468
18.37450 1.14104 9.40750 0.062659 -0.123064 0.039468
7.36314 6.02011 3.56463 -0.030486 0.200146 -0.147440
21.16359 1.19036 3.56463 -0.030486 -0.200146 -0.147440
10.07095 2.46213 7.83627 0.009267 0.109993 -0.211505
23.87140 4.74834 7.83627 0.009267 -0.109993 -0.211505
1.81480 1.35131 2.96031 0.071709 -0.025370 -0.242405
15.61525 5.85916 2.96031 0.071709 0.025370 -0.242405
10.42495 1.35452 9.98619 -0.379483 -0.191142 0.934075
24.22540 5.85595 9.98619 -0.379483 0.191142 0.934075
4.28066 4.92853 7.27822 0.106580 -0.000123 -0.489035
18.08111 2.28194 7.27822 0.106580 0.000123 -0.489035
27.50155 1.71509 4.46811 -0.124235 -0.006619 -0.051571
13.70110 5.49538 4.46811 -0.124235 0.006619 -0.051571
12.30969 1.74992 8.52442 0.216570 0.041928 -0.358402
26.11014 5.46055 8.52442 0.216570 -0.041928 -0.358402
2.36400 5.33624 8.74865 -0.169116 0.036078 -0.176464
16.16445 1.87423 8.74865 -0.169116 -0.036078 -0.176464
1.61362 0.09458 5.03473 0.122672 -0.011717 0.263228
15.41407 7.11589 5.03473 0.122672 0.011717 0.263228
10.63658 0.11207 7.87717 0.091070 -0.136966 -0.158535
24.43703 7.09840 7.87717 0.091070 0.136966 -0.158535
4.01177 3.67220 9.35328 -0.033398 0.000324 -0.059876
17.81222 3.53827 9.35328 -0.033398 -0.000324 -0.059876
11.10857 3.41130 5.56792 -0.120443 0.121493 -0.033673
24.90902 3.79917 5.56792 -0.120443 -0.121493 -0.033673
1.81998 0.54909 7.83580 0.007073 -0.033320 0.006498
15.62043 6.66138 7.83580 0.007073 0.033320 0.006498
10.30158 0.53881 5.28909 -0.056267 -0.024529 0.067125
24.10203 6.67166 5.28909 -0.056267 0.024529 0.067125
12.85712 4.14632 9.58353 -0.115281 -0.207413 0.327794
26.65757 3.06415 9.58353 -0.115281 0.207413 0.327794
26.96170 5.77880 5.86914 -0.015684 0.021234 0.257678
13.16125 1.43167 5.86914 -0.015684 -0.021234 0.257678
12.80585 5.85194 7.24535 0.110675 -0.018057 -0.162869
26.60630 1.35853 7.24535 0.110675 0.018057 -0.162869
1.85755 2.25810 10.15220 -0.062211 0.023964 -0.029289
15.65800 4.95237 10.15220 -0.062211 -0.023964 -0.029289
5.04366 6.36797 2.77312 -0.150495 0.854470 -0.177512
18.84411 0.84250 2.77312 -0.150495 -0.854470 -0.177512
7.24615 6.59413 9.94372 0.205503 0.401219 0.057654
21.04660 0.61634 9.94372 0.205503 -0.401219 0.057654
7.39555 2.81197 7.21038 0.050907 0.035424 0.050283
21.19600 4.39850 7.21038 0.050907 -0.035424 0.050283
7.38111 7.15970 7.33832 0.099954 -0.153389 -0.006201
21.18156 0.05077 7.33832 0.099954 0.153389 -0.006201
4.72022 7.18668 5.84228 -0.020054 -0.199057 -0.272785
18.52067 0.02379 5.84228 -0.020054 0.199057 -0.272785
7.21515 3.56136 10.09619 -0.499015 -0.972748 2.251396
21.01560 3.64911 10.09619 -0.499015 0.972748 2.251396
5.10800 1.38435 8.36312 -0.007096 -0.138301 -0.060538
18.90845 5.82612 8.36312 -0.007096 0.138301 -0.060538
6.86696 1.37886 4.55380 0.275662 -0.001165 0.052766
20.66741 5.83161 4.55380 0.275662 0.001165 0.052766
9.42394 4.99111 8.93419 0.074034 0.004980 -0.213819
23.22439 2.21936 8.93419 0.074034 -0.004980 -0.213819
13.63096 7.01745 9.87742 -0.346985 0.010909 0.257692
27.43141 0.19302 9.87742 -0.346985 -0.010909 0.257692
26.61591 6.84310 2.39872 -0.059830 -0.051778 0.222624
12.81546 0.36737 2.39872 -0.059830 0.051778 0.222624
1.45358 3.17326 6.70564 0.014985 0.076903 0.010584
15.25403 4.03721 6.70564 0.014985 -0.076903 0.010584
26.59057 0.53777 3.66705 -0.092447 -0.007843 0.065507
12.79012 6.67270 3.66705 -0.092447 0.007843 0.065507
1.53501 4.16103 7.98721 -0.135008 -0.099208 -0.101563
15.33546 3.04944 7.98721 -0.135008 0.099208 -0.101563
27.09538 3.30966 3.96407 0.086541 0.151330 0.053770
13.29493 3.90081 3.96407 0.086541 -0.151330 0.053770
26.89829 3.90782 2.55803 -0.124199 0.146731 0.303763
13.09784 3.30265 2.55803 -0.124199 -0.146731 0.303763
9.49306 2.83089 3.11438 0.148732 -0.025649 0.063266
23.29351 4.37958 3.11438 0.148732 0.025649 0.063266
24.13213 5.12086 1.98339 -0.039819 0.067990 0.044147
10.33168 2.08961 1.98339 -0.039819 -0.067990 0.044147
26.71162 1.54440 6.28829 -0.137548 -0.048232 0.231576
12.91117 5.66607 6.28829 -0.137548 0.048232 0.231576
3.88229 2.50512 5.65946 -0.175529 -0.022097 -0.211675
17.68274 4.70535 5.65946 -0.175529 0.022097 -0.211675
4.62801 3.69287 6.37446 -0.006902 0.292715 -0.191201
18.42846 3.51760 6.37446 -0.006902 -0.292715 -0.191201
5.25466 2.75560 2.56271 0.378044 -0.066487 0.207601
19.05511 4.45487 2.56271 0.378044 0.066487 0.207601
4.90962 3.33320 4.08472 0.008808 -0.553002 0.058049
18.71007 3.87727 4.08472 0.008808 0.553002 0.058049
2.26130 4.09173 4.54149 -0.275560 0.800573 -0.201587
16.06175 3.11874 4.54149 -0.275560 -0.800573 -0.201587
7.46363 2.16337 4.38729 -0.266947 -0.107615 -0.031270
21.26408 5.04710 4.38729 -0.266947 0.107615 -0.031270
10.71171 3.15620 6.46067 -0.040591 0.180468 -0.129705
24.51216 4.05427 6.46067 -0.040591 -0.180468 -0.129705
10.60636 4.16132 5.15659 0.044243 -0.215052 0.220396
24.40681 3.04915 5.15659 0.044243 0.215052 0.220396
2.03936 6.88646 8.28573 -0.079392 0.089676 -0.089496
15.83981 0.32401 8.28573 -0.079392 -0.089676 -0.089496
10.10138 6.88319 4.83652 -0.038355 0.114625 0.215845
23.90183 0.32728 4.83652 -0.038355 -0.114625 0.215845
12.61861 3.28071 9.12549 0.100359 0.044377 -0.004810
26.41906 3.92976 9.12549 0.100359 -0.044377 -0.004810
1.86783 0.37661 6.87341 0.011611 -0.008401 0.029704
15.66828 6.83386 6.87341 0.011611 0.008401 0.029704
10.29100 0.39921 6.28929 0.004235 -0.170316 -0.235671
24.09145 6.81126 6.28929 0.004235 0.170316 -0.235671
12.74713 3.95525 10.53231 -0.014652 0.093131 -0.273730
26.54758 3.25522 10.53231 -0.014652 -0.093131 -0.273730
0.10061 6.41549 5.75514 -0.169968 -0.082835 0.102821
13.90106 0.79498 5.75514 -0.169968 0.082835 0.102821
11.98882 6.39773 7.41931 0.024659 -0.025776 -0.026279
25.78927 0.81274 7.41931 0.024659 0.025776 -0.026279
2.65715 2.82997 9.98149 0.041186 0.092497 -0.129290
16.45760 4.38050 9.98149 0.041186 -0.092497 -0.129290
12.95084 1.53873 6.84378 0.139323 -0.036367 -0.123512
26.75129 5.67174 6.84378 0.139323 0.036367 -0.123512
5.98799 6.15822 3.23510 0.916321 -0.077270 -0.206650
19.78844 1.05225 3.23510 0.916321 0.077270 -0.206650
6.40805 6.09390 9.97413 -0.202010 -0.245515 -0.052431
20.20850 1.11657 9.97413 -0.202010 0.245515 -0.052431
8.29685 2.52900 7.51856 0.160745 0.042434 -0.036219
22.09730 4.68147 7.51856 0.160745 -0.042434 -0.036219
5.00288 0.09879 2.51421 0.111933 -0.388498 0.271371
18.80333 7.11168 2.51421 0.111933 0.388498 0.271371
7.14870 0.07910 10.61610 0.118940 0.004358 -0.142485
20.94915 7.13137 10.61610 0.118940 -0.004358 -0.142485
7.52859 3.68044 6.75208 0.075345 -0.024827 -0.068766
21.32904 3.53003 6.75208 0.075345 0.024827 -0.068766
7.64445 6.35997 6.82633 0.016584 0.055800 0.204979
21.44490 0.85050 6.82633 0.016584 -0.055800 0.204979
4.53468 6.34676 6.37509 0.053199 0.099421 0.061602
18.33513 0.86371 6.37509 0.053199 -0.099421 0.061602
6.97413 2.69772 10.53882 0.257198 1.130758 -0.569940
20.77458 4.51275 10.53882 0.257198 -1.130758 -0.569940
7.44583 6.95009 8.32807 -0.068605 -0.018586 -0.056542
21.24628 0.26038 8.32807 -0.068605 0.018586 -0.056542
4.69411 6.94362 4.89405 0.084973 0.126776 0.522501
18.49456 0.26685 4.89405 0.084973 -0.126776 0.522501
7.21050 3.33778 9.17495 0.065140 -0.205742 -1.505431
21.01095 3.87269 9.17495 0.065140 0.205742 -1.505431
4.79828 0.54893 8.80520 0.004395 0.188632 -0.073978
18.59873 6.66154 8.80520 0.004395 -0.188632 -0.073978
7.39637 0.57044 4.33804 -0.174852 0.086057 -0.021293
21.19682 6.64003 4.33804 -0.174852 -0.086057 -0.021293
9.90013 4.19206 8.63427 -0.031051 0.060833 0.080188
23.70058 3.01841 8.63427 -0.031051 -0.060833 0.080188
2.15816 5.87915 4.52470 -0.240302 -0.778367 -0.190781
15.95861 1.33132 4.52470 -0.240302 0.778367 -0.190781
9.96001 5.75985 8.65313 -0.067036 -0.040879 0.023357
23.76046 1.45062 8.65313 -0.067036 0.040879 0.023357
4.71792 2.19552 8.77455 -0.100600 0.028038 0.085189
18.51837 5.01495 8.77455 -0.100600 -0.028038 0.085189
13.10330 6.83296 10.67832 0.038625 0.060514 -0.298747
26.90375 0.37751 10.67832 0.038625 -0.060514 -0.298747
13.13406 0.55595 9.41792 0.166341 -0.020978 -0.046895
26.93451 6.65452 9.41792 0.166341 0.020978 -0.046895
15.59838 5.12632 11.10006 0.082365 0.032513 0.048744
1.79793 2.08415 11.10006 0.082365 -0.032513 0.048744
11.67562 1.78253 4.53089 0.121465 0.088019 -0.480961
25.47607 5.42794 4.53089 0.121465 -0.088019 -0.480961
3.77055 4.99503 2.76072 -0.286235 -0.013595 0.145907
17.57100 2.21544 2.76072 -0.286235 0.013595 0.145907
6.14584 1.34360 6.64158 -0.111445 -0.105427 -0.218190
19.94629 5.86687 6.64158 -0.111445 0.105427 -0.218190
14.22016 5.40232 8.66734 0.043166 -0.008361 0.171694
0.41971 1.80815 8.66734 0.043166 0.008361 0.171694
-----------------------------------------------------------------------------------
total drift: 0.001147 -0.000000 0.002134
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1005.8422578672 eV
energy without entropy= -1005.8422578672 energy(sigma->0) = -1005.84225787
d Force = 0.2347400E+00[-0.703E-02, 0.477E+00] d Energy = 0.2321931E+00 0.255E-02
d Force = 0.2665135E+02[ 0.268E+02, 0.265E+02] d Ewald = 0.2666013E+02-0.878E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1941094E+00 (-0.1002882E+02)
number of electron 640.0000015 magnetization
augmentation part 48.7014508 magnetization
free energy = -0.996855321968E+03 energy without entropy= -0.996855321968E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1903465E+00 (-0.2357705E+00)
number of electron 640.0000015 magnetization
augmentation part 48.7314004 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8106
0.8106
free energy = -0.997045668468E+03 energy without entropy= -0.997045668468E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.1756404E-01 (-0.5578667E-02)
number of electron 640.0000015 magnetization
augmentation part 48.7075069 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3691
1.0906 1.6476
free energy = -0.997028104424E+03 energy without entropy= -0.997028104424E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.9099115E-02 (-0.5166041E-02)
number of electron 640.0000015 magnetization
augmentation part 48.7005660 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3230
2.0912 0.9389 0.9389
free energy = -0.997019005309E+03 energy without entropy= -0.997019005309E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.8495138E-03 (-0.1187832E-02)
number of electron 640.0000015 magnetization
augmentation part 48.7002158 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3270
2.4044 1.0172 1.0172 0.8690
free energy = -0.997018155795E+03 energy without entropy= -0.997018155795E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.3336289E-04 (-0.2639345E-03)
number of electron 640.0000015 magnetization
augmentation part 48.7013237 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3475
2.5886 1.0870 1.0870 0.9873 0.9873
free energy = -0.997018189158E+03 energy without entropy= -0.997018189158E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.2004315E-03 (-0.2314365E-04)
number of electron 640.0000015 magnetization
augmentation part 48.7021039 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3834
2.5819 1.8506 0.9862 0.9862 1.0276 0.8679
free energy = -0.997018389590E+03 energy without entropy= -0.997018389590E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.3756446E-03 (-0.2417316E-04)
number of electron 640.0000015 magnetization
augmentation part 48.7023642 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3901
2.6068 2.0046 1.0582 1.0582 0.9674 1.0179 1.0179
free energy = -0.997018765234E+03 energy without entropy= -0.997018765234E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.4470538E-03 (-0.1482296E-04)
number of electron 640.0000015 magnetization
augmentation part 48.7025392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4763
2.6743 2.6743 1.3533 1.3533 0.9042 0.9042 0.9734 0.9734
free energy = -0.997019212288E+03 energy without entropy= -0.997019212288E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.3908771E-03 (-0.1080511E-04)
number of electron 640.0000015 magnetization
augmentation part 48.7025043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5331
3.0634 3.0634 1.5149 1.5149 1.0028 1.0028 0.8681 0.8681 0.8993
free energy = -0.997019603165E+03 energy without entropy= -0.997019603165E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.3054656E-03 (-0.6081326E-05)
number of electron 640.0000015 magnetization
augmentation part 48.7025735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6319
4.3945 2.7908 1.7877 1.4472 0.9667 0.9667 1.0712 1.0712 0.9114 0.9114
free energy = -0.997019908631E+03 energy without entropy= -0.997019908631E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1484676E-03 (-0.3094002E-05)
number of electron 640.0000015 magnetization
augmentation part 48.7026117 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5392
4.5047 2.8536 1.6901 1.6901 0.9587 0.9587 1.0704 1.0704 0.9180 0.9180
0.2984
free energy = -0.997020057098E+03 energy without entropy= -0.997020057098E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.4195068E-04 (-0.2112565E-07)
number of electron 640.0000015 magnetization
augmentation part 48.7026035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6424
5.2074 2.7843 1.9517 1.9517 1.1889 1.0856 0.8807 0.8807 0.9595 0.9595
0.9295 0.9295
free energy = -0.997020099049E+03 energy without entropy= -0.997020099049E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.9496437E-04 (-0.4051684E-06)
number of electron 640.0000015 magnetization
augmentation part 48.7026060 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6284
5.6377 2.8378 2.1273 1.6420 1.6420 0.9869 0.9869 0.9817 0.9817 1.0176
0.8454 0.8454 0.6369
free energy = -0.997020194014E+03 energy without entropy= -0.997020194014E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.3400681E-04 ( 0.1295161E-07)
number of electron 640.0000015 magnetization
augmentation part 48.7026143 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7003
6.1769 3.1165 2.1356 2.1356 1.4650 1.4650 1.0073 1.0073 0.8907 0.8907
0.9264 0.9264 0.8304 0.8304
free energy = -0.997020228020E+03 energy without entropy= -0.997020228020E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.4343104E-04 (-0.1000255E-07)
number of electron 640.0000015 magnetization
augmentation part 48.7025988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6972
6.4775 3.0142 2.2896 2.2896 1.5680 1.5680 1.0095 1.0095 0.9287 0.9287
0.9572 0.8663 0.8663 0.8426 0.8426
free energy = -0.997020271451E+03 energy without entropy= -0.997020271451E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1647552E-04 ( 0.9235116E-07)
number of electron 640.0000015 magnetization
augmentation part 48.7026123 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7446
6.7594 3.6038 2.6067 1.8612 1.8612 1.3982 1.3982 1.1884 0.9944 0.9944
0.9302 0.9302 0.8582 0.8582 0.8352 0.8352
free energy = -0.997020287927E+03 energy without entropy= -0.997020287927E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.1955270E-04 ( 0.6638250E-07)
number of electron 640.0000015 magnetization
augmentation part 48.7026080 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8039
7.2257 4.5131 2.7670 1.9864 1.9864 1.5172 1.5172 0.9836 0.9836 0.9435
0.9435 0.9833 0.9833 0.8506 0.8506 0.8156 0.8156
free energy = -0.997020307480E+03 energy without entropy= -0.997020307480E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.4259782E-05 ( 0.1247609E-06)
number of electron 640.0000015 magnetization
augmentation part 48.7026080 magnetization
free energy = -0.997020311739E+03 energy without entropy= -0.997020311739E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -98.5642 2 -98.5642 3 -98.8851 4 -98.8851 5 -97.4870
6 -97.4870 7 -97.7500 8 -97.7500 9 -78.6474 10 -78.6474
11 -78.0068 12 -78.0068 13 -78.0295 14 -78.0295 15 -78.2106
16 -78.2106 17 -79.2243 18 -79.2243 19 -77.8232 20 -77.8232
21 -79.0863 22 -79.0863 23 -79.1751 24 -79.1751 25 -79.2409
26 -79.2409 27 -80.7443 28 -80.7443 29 -79.8262 30 -79.8262
31 -77.2116 32 -77.2116 33 -78.5193 34 -78.5193 35 -77.3501
36 -77.3501 37 -78.2338 38 -78.2338 39 -76.6898 40 -76.6898
41 -77.6241 42 -77.6241 43 -78.5946 44 -78.5946 45 -77.4101
46 -77.4101 47 -77.3560 48 -77.3560 49 -78.6243 50 -78.6243
51 -77.3473 52 -77.3473 53 -77.3626 54 -77.3626 55 -78.1678
56 -78.1678 57 -77.7770 58 -77.7770 59 -77.9049 60 -77.9049
61 -78.0594 62 -78.0594 63 -78.3513 64 -78.3513 65 -77.9791
66 -77.9791 67 -78.3264 68 -78.3264 69 -80.7620 70 -80.7620
71 -77.2090 72 -77.2090 73 -78.2277 74 -78.2277 75 -77.5647
76 -77.5647 77 -78.8446 78 -78.8446 79 -76.3885 80 -76.3885
81 -77.9102 82 -77.9102 83 -78.9253 84 -78.9253 85 -75.7488
86 -75.7488 87 -78.3066 88 -78.3066 89 -43.5073 90 -43.5073
91 -41.7562 92 -41.7562 93 -42.2365 94 -42.2365 95 -40.8563
96 -40.8563 97 -42.1442 98 -42.1442 99 -43.3548 100 -43.3548
101 -42.1830 102 -42.1830 103 -43.5086 104 -43.5086 105 -41.8775
106 -41.8775 107 -42.6233 108 -42.6233 109 -41.5486 110 -41.5486
111 -44.8984 112 -44.8984 113 -42.6844 114 -42.6844 115 -42.5056
116 -42.5056 117 -42.1537 118 -42.1537 119 -41.1776 120 -41.1776
121 -41.7708 122 -41.7708 123 -40.8612 124 -40.8612 125 -41.3091
126 -41.3091 127 -40.9327 128 -40.9327 129 -41.6837 130 -41.6837
131 -40.9938 132 -40.9938 133 -42.3127 134 -42.3127 135 -42.0954
136 -42.0954 137 -41.1696 138 -41.1696 139 -41.3489 140 -41.3489
141 -41.4333 142 -41.4333 143 -42.2288 144 -42.2288 145 -40.6963
146 -40.6963 147 -41.4515 148 -41.4515 149 -44.9574 150 -44.9574
151 -41.4647 152 -41.4647 153 -41.5417 154 -41.5417 155 -41.2292
156 -41.2292 157 -41.6338 158 -41.6338 159 -40.6011 160 -40.6011
161 -40.3472 162 -40.3472 163 -43.0872 164 -43.0872 165 -40.2370
166 -40.2370 167 -41.2597 168 -41.2597 169 -42.4175 170 -42.4175
171 -39.8146 172 -39.8146 173 -42.3526 174 -42.3526 175 -39.7507
176 -39.7507 177 -41.2410 178 -41.2410 179 -42.4612 180 -42.4612
181 -41.1833 182 -41.1833 183 -42.6700 184 -42.6700 185 -42.5100
186 -42.5100 187 -45.6632 188 -45.6632 189 -42.4003 190 -42.4003
191 -41.8446 192 -41.8446
E-fermi : -2.2989 XC(G=0): -3.5964 alpha+bet : -2.5444
Fermi energy: -2.2989499076
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.1611 2.00000
2 -27.1611 2.00000
3 -26.8645 2.00000
4 -26.8645 2.00000
5 -26.0593 2.00000
6 -26.0593 2.00000
7 -25.8592 2.00000
8 -25.8592 2.00000
9 -25.2339 2.00000
10 -25.2339 2.00000
11 -25.1216 2.00000
12 -25.1216 2.00000
13 -24.0271 2.00000
14 -24.0269 2.00000
15 -23.9829 2.00000
16 -23.9826 2.00000
17 -23.8080 2.00000
18 -23.8078 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
43.275 49.705 0.006 -0.009 -0.008 0.008 -0.013 -0.010
49.705 57.093 0.007 -0.011 -0.009 0.009 -0.015 -0.012
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0.008 0.009 11.940 0.001 0.001 16.191 0.002 0.001
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total augmentation occupancy for first ion, spin component: 1
56.734 -45.216 -0.259 0.674 0.419 0.203 -0.478 -0.328
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102406
Edisp (eV): -9.18098
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 135597.76833137996.22059************ 0.00000 0.00000 -451.00875
Hartree146898.28068147643.41905************ 0.00000 -0.00000 -29.86545
E(xc) -2947.18075 -2936.44562 -2937.50144 -0.00000 -0.00000 -1.77556
Local ************************277588.83869 -0.00000 -0.00000 346.40352
n-local -1700.53166 -1692.44546 -1684.57337 0.00000 -0.00000 -6.44492
augment 447.77678 417.47813 411.68647 -0.00000 -0.00000 9.04118
Kinetic 12596.28893 12128.15876 12046.23954 -0.00000 0.00000 131.19993
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.46531 -12.58184 -9.66520 0.00000 -0.00000 -0.12731
-------------------------------------------------------------------------------------
Total -5.70963 -14.15071 -14.63232 0.00000 0.00000 -2.57735
in kB -1.99850 -4.95307 -5.12164 0.00000 0.00000 -0.90213
external pressure = -4.02 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.111E+02 0.433E-10 0.861E+02 0.973E-13 0.373E-12 -.617E-11 0.111E+02 0.000E+00 -.861E+02 -.219E-03 -.246E-12 -.686E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.22284 4.99457 4.28181 0.078283 -0.005912 0.032221
22.02329 2.21590 4.28181 0.078283 0.005912 0.032221
1.37554 1.41711 4.33981 0.187515 -0.131316 0.106517
15.17599 5.79336 4.33981 0.187515 0.131316 0.106517
10.82151 1.41297 8.59981 0.102248 0.067886 0.224812
24.62196 5.79750 8.59981 0.102248 -0.067886 0.224812
3.82230 5.00507 8.71815 -0.020137 -0.139206 0.180901
17.62275 2.20540 8.71815 -0.020137 0.139206 0.180901
2.10983 2.51455 5.07999 -0.040432 -0.132702 0.012449
15.91028 4.69592 5.07999 -0.040432 0.132702 0.012449
7.79932 4.96738 5.69519 -0.120957 -0.092765 -0.077493
21.59977 2.24309 5.69519 -0.120957 0.092765 -0.077493
9.64664 5.40833 4.15488 -0.271185 0.015927 -0.068107
23.44709 1.80214 4.15488 -0.271185 -0.015927 -0.068107
8.06075 3.66238 3.62208 -0.154386 -0.120431 0.027745
21.86120 3.54809 3.62208 -0.154386 0.120431 0.027745
26.10884 6.99587 3.21006 0.048879 0.081849 0.053930
12.30839 0.21460 3.21006 0.048879 -0.081849 0.053930
1.00922 3.42367 7.54347 0.027383 -0.141465 0.079504
14.80967 3.78680 7.54347 0.027383 0.141465 0.079504
26.98979 4.18580 3.48450 -0.183407 -0.164804 0.001370
13.18934 3.02467 3.48450 -0.183407 0.164804 0.001370
10.30551 2.27939 2.93434 -0.079486 0.220831 0.134243
24.10596 4.93108 2.93434 -0.079486 -0.220831 0.134243
4.74772 2.99200 5.62013 0.086433 -0.112810 0.459150
18.54817 4.21847 5.62013 0.086433 0.112810 0.459150
4.80333 3.43892 3.05226 -0.009181 -0.105035 0.682677
18.60378 3.77155 3.05226 -0.009181 0.105035 0.682677
2.41113 4.99240 4.06667 -0.081803 0.043982 0.659850
16.21158 2.21807 4.06667 -0.081803 -0.043982 0.659850
4.57051 6.06861 9.40296 -0.010828 -0.007134 -0.011995
18.37096 1.14186 9.40296 -0.010828 0.007134 -0.011995
7.34799 6.01401 3.55580 0.133006 0.172756 -0.075492
21.14844 1.19646 3.55580 0.133006 -0.172756 -0.075492
10.07306 2.46749 7.82761 0.137309 -0.086156 -0.125013
23.87351 4.74298 7.82761 0.137309 0.086156 -0.125013
1.82253 1.34760 2.94882 0.053263 -0.022228 -0.287951
15.62298 5.86287 2.94882 0.053263 0.022228 -0.287951
10.42463 1.34857 9.98380 -0.139910 -0.143913 0.146910
24.22508 5.86190 9.98380 -0.139910 0.143913 0.146910
4.28471 4.92180 7.26743 0.027197 0.019381 -0.195467
18.08516 2.28867 7.26743 0.027197 -0.019381 -0.195467
27.50112 1.71132 4.45482 0.013557 -0.007054 -0.069363
13.70067 5.49915 4.45482 0.013557 0.007054 -0.069363
12.32248 1.75529 8.52041 -0.061878 -0.037621 -0.399989
26.12293 5.45518 8.52041 -0.061878 0.037621 -0.399989
2.35518 5.33769 8.73401 0.136512 -0.045485 -0.116857
16.15563 1.87278 8.73401 0.136512 0.045485 -0.116857
1.62011 0.09305 5.03083 0.051480 0.234168 0.162222
15.42056 7.11742 5.03083 0.051480 -0.234168 0.162222
10.64633 0.10466 7.86594 0.109000 0.115844 -0.067461
24.44678 7.10581 7.86594 0.109000 -0.115844 -0.067461
4.00408 3.66772 9.34839 -0.035734 0.082425 -0.062122
17.80453 3.54275 9.34839 -0.035734 -0.082425 -0.062122
11.10493 3.41532 5.57125 -0.050532 0.046137 -0.090149
24.90538 3.79515 5.57125 -0.050532 -0.046137 -0.090149
1.81982 0.54563 7.83831 -0.024615 0.050250 0.019934
15.62027 6.66484 7.83831 -0.024615 -0.050250 0.019934
10.29679 0.53555 5.29335 -0.013909 0.006680 -0.078218
24.09724 6.67492 5.29335 -0.013909 -0.006680 -0.078218
12.85947 4.14050 9.58854 -0.115149 -0.203068 -0.019487
26.65992 3.06997 9.58854 -0.115149 0.203068 -0.019487
26.96257 5.77466 5.87419 -0.053915 0.020870 0.163034
13.16212 1.43581 5.87419 -0.053915 -0.020870 0.163034
12.80784 5.85729 7.24548 0.080845 0.011599 0.037490
26.60829 1.35318 7.24548 0.080845 -0.011599 0.037490
1.85826 2.26529 10.15317 -0.034067 0.066254 -0.195924
15.65871 4.94518 10.15317 -0.034067 -0.066254 -0.195924
5.06744 6.37454 2.75018 -0.078956 0.183135 0.104337
18.86789 0.83593 2.75018 -0.078956 -0.183135 0.104337
7.24167 6.61386 9.92889 -0.072968 0.010922 -0.034758
21.04212 0.59661 9.92889 -0.072968 -0.010922 -0.034758
7.40352 2.80912 7.20254 0.014922 -0.006857 0.137919
21.20397 4.40135 7.20254 0.014922 0.006857 0.137919
7.38347 7.15417 7.34255 0.049553 -0.004825 0.005523
21.18392 0.05630 7.34255 0.049553 0.004825 0.005523
4.71767 7.18760 5.85118 -0.000223 -0.195813 -0.020846
18.51812 0.02287 5.85118 -0.000223 0.195813 -0.020846
7.20357 3.55308 10.12365 -0.284495 -0.659746 -0.031768
21.00402 3.65739 10.12365 -0.284495 0.659746 -0.031768
5.09821 1.38462 8.35902 0.035870 -0.030332 -0.076631
18.89866 5.82585 8.35902 0.035870 0.030332 -0.076631
6.85943 1.37834 4.54244 0.279097 -0.022296 0.136508
20.65988 5.83213 4.54244 0.279097 0.022296 0.136508
9.41975 4.99219 8.92391 0.005382 -0.018415 -0.177880
23.22020 2.21828 8.92391 0.005382 0.018415 -0.177880
13.62486 7.01896 9.88262 -0.236603 0.120376 -0.034786
27.42531 0.19151 9.88262 -0.236603 -0.120376 -0.034786
26.62444 6.84839 2.40339 0.065597 -0.097386 0.021310
12.82399 0.36208 2.40339 0.065597 0.097386 0.021310
1.45623 3.17712 6.70876 0.018602 0.050695 -0.030087
15.25668 4.03335 6.70876 0.018602 -0.050695 -0.030087
26.58721 0.53906 3.67076 -0.084499 -0.020599 0.040296
12.78676 6.67141 3.67076 -0.084499 0.020599 0.040296
1.53547 4.16162 7.98963 -0.128077 -0.061252 -0.096646
15.33592 3.04885 7.98963 -0.128077 0.061252 -0.096646
27.09760 3.31138 3.96370 0.096233 0.167172 0.039818
13.29715 3.89909 3.96370 0.096233 -0.167172 0.039818
26.88884 3.90160 2.56173 -0.143211 0.069397 -0.003570
13.08839 3.30887 2.56173 -0.143211 -0.069397 -0.003570
9.49271 2.83504 3.11800 0.092711 0.009602 0.078379
23.29316 4.37543 3.11800 0.092711 -0.009602 0.078379
24.12069 5.11941 1.98763 -0.023430 0.100769 -0.051270
10.32024 2.09106 1.98763 -0.023430 -0.100769 -0.051270
26.70548 1.54417 6.29285 -0.102980 -0.008225 0.060242
12.90503 5.66630 6.29285 -0.102980 0.008225 0.060242
3.88297 2.50601 5.65960 0.006861 0.074971 -0.272143
17.68342 4.70446 5.65960 0.006861 -0.074971 -0.272143
4.62707 3.70466 6.37180 0.036349 0.165900 -0.351527
18.42752 3.50581 6.37180 0.036349 -0.165900 -0.351527
5.27816 2.75087 2.57198 0.336820 0.007024 0.233397
19.07861 4.45960 2.57198 0.336820 -0.007024 0.233397
4.90784 3.31822 4.10902 -0.020978 -0.550891 -0.145607
18.70829 3.89225 4.10902 -0.020978 0.550891 -0.145607
2.24741 4.08892 4.55402 -0.267098 0.868808 -0.291814
16.04786 3.12155 4.55402 -0.267098 -0.868808 -0.291814
7.46301 2.15764 4.38976 -0.262083 -0.019274 -0.060386
21.26346 5.05283 4.38976 -0.262083 0.019274 -0.060386
10.71062 3.16043 6.46485 -0.046974 0.167238 -0.141650
24.51107 4.05004 6.46485 -0.046974 -0.167238 -0.141650
10.60209 4.16216 5.16123 0.026013 -0.173050 0.195376
24.40254 3.04831 5.16123 0.026013 0.173050 0.195376
2.04128 6.88389 8.28607 -0.083050 0.063168 -0.084645
15.84173 0.32658 8.28607 -0.083050 -0.063168 -0.084645
10.09666 6.87850 4.84147 -0.034445 0.171297 0.228032
23.89711 0.33197 4.84147 -0.034445 -0.171297 0.228032
12.61755 3.27527 9.12421 0.145085 0.135412 0.065959
26.41800 3.93520 9.12421 0.145085 -0.135412 0.065959
1.86955 0.37549 6.87601 0.007037 -0.000713 -0.005981
15.67000 6.83498 6.87601 0.007037 0.000713 -0.005981
10.29173 0.39658 6.29196 0.007242 -0.185621 -0.207775
24.09218 6.81389 6.29196 0.007242 0.185621 -0.207775
12.74173 3.95416 10.53122 -0.048390 0.025323 0.006070
26.54218 3.25631 10.53122 -0.048390 -0.025323 0.006070
0.09620 6.41668 5.76144 -0.140295 -0.064392 0.089586
13.89665 0.79379 5.76144 -0.140295 0.064392 0.089586
11.98594 6.39696 7.42375 0.070829 -0.044456 -0.050296
25.78639 0.81351 7.42375 0.070829 0.044456 -0.050296
2.65967 2.83489 9.97577 -0.004623 0.058302 -0.114183
16.46012 4.37558 9.97577 -0.004623 -0.058302 -0.114183
12.94814 1.53771 6.84735 0.146517 -0.016715 -0.090577
26.74859 5.67276 6.84735 0.146517 0.016715 -0.090577
6.03392 6.16110 3.23505 0.658441 -0.080297 -0.332029
19.83437 1.04937 3.23505 0.658441 0.080297 -0.332029
6.41195 6.08681 9.97920 0.110643 -0.029653 -0.069983
20.21240 1.12366 9.97920 0.110643 0.029653 -0.069983
8.30262 2.53173 7.52264 0.154278 0.042060 -0.079043
22.10307 4.67874 7.52264 0.154278 -0.042060 -0.079043
5.00451 0.10151 2.52535 0.072705 0.126157 0.114248
18.80496 7.10896 2.52535 0.072705 -0.126157 0.114248
7.15384 0.08463 10.61070 0.095508 0.146519 0.008425
20.95429 7.12584 10.61070 0.095508 -0.146519 0.008425
7.53073 3.68213 6.75238 0.090354 -0.008552 -0.102487
21.33118 3.52834 6.75238 0.090354 0.008552 -0.102487
7.64726 6.35683 6.83295 0.045335 -0.037982 0.149179
21.44771 0.85364 6.83295 0.045335 0.037982 0.149179
4.53812 6.34387 6.38396 0.053986 0.149628 0.030846
18.33857 0.86660 6.38396 0.053986 -0.149628 0.030846
6.96902 2.69399 10.53510 0.052734 0.403572 -0.187886
20.76947 4.51648 10.53510 0.052734 -0.403572 -0.187886
7.44415 6.94969 8.33489 -0.074733 -0.014189 -0.070830
21.24460 0.26078 8.33489 -0.074733 0.014189 -0.070830
4.69607 6.94348 4.90840 0.082196 0.077618 0.251474
18.49652 0.26699 4.90840 0.082196 -0.077618 0.251474
7.21398 3.33945 9.16151 0.060781 0.225833 0.367121
21.01443 3.87102 9.16151 0.060781 -0.225833 0.367121
4.79914 0.55158 8.80806 -0.019936 0.130434 -0.063950
18.59959 6.65889 8.80806 -0.019936 -0.130434 -0.063950
7.39787 0.57538 4.33873 -0.172490 0.010202 -0.046364
21.19832 6.63509 4.33873 -0.172490 -0.010202 -0.046364
9.90383 4.19427 8.63810 -0.010627 0.014744 0.067231
23.70428 3.01620 8.63810 -0.010627 -0.014744 0.067231
2.13966 5.88517 4.53906 -0.204414 -0.854635 -0.295100
15.94011 1.32530 4.53906 -0.204414 0.854635 -0.295100
9.96235 5.75839 8.65449 -0.041778 0.022149 0.007123
23.76280 1.45208 8.65449 -0.041778 -0.022149 0.007123
4.71655 2.19591 8.78035 -0.079756 -0.014987 0.037989
18.51700 5.01456 8.78035 -0.079756 0.014987 0.037989
13.09043 6.83884 10.67330 -0.108643 0.019274 -0.082469
26.89088 0.37163 10.67330 -0.108643 -0.019274 -0.082469
13.13662 0.56053 9.41205 0.216455 -0.107862 0.032499
26.93707 6.64994 9.41205 0.216455 0.107862 0.032499
15.60890 5.12518 11.09711 0.072143 0.065958 0.216487
1.80845 2.08529 11.09711 0.072143 -0.065958 0.216487
11.67996 1.78114 4.52019 0.084993 0.108266 -0.379212
25.48041 5.42933 4.52019 0.084993 -0.108266 -0.379212
3.78745 4.99974 2.79786 -0.228567 0.016986 0.188864
17.58790 2.21073 2.79786 -0.228567 -0.016986 0.188864
6.14799 1.33984 6.63851 -0.120707 -0.113119 -0.184323
19.94844 5.87063 6.63851 -0.120707 0.113119 -0.184323
14.21946 5.40182 8.67502 0.062360 -0.006278 0.110396
0.41901 1.80865 8.67502 0.062360 0.006278 0.110396
-----------------------------------------------------------------------------------
total drift: 0.000676 0.000000 0.003478
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1006.2012870794 eV
energy without entropy= -1006.2012870794 energy(sigma->0) = -1006.20128708
d Force = 0.3623077E+00[ 0.168E+00, 0.557E+00] d Energy = 0.3590292E+00 0.328E-02
d Force = 0.7990054E+02[ 0.795E+02, 0.803E+02] d Ewald = 0.7989917E+02 0.137E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.359029 1 .order -0.362308 -0.556535 -0.168080
(g-gl).g = 0.197E+01 g.g = 0.212E+01 gl.gl = 0.192E+01
g(Force) = 0.212E+01 g(Stress)= 0.000E+00 ortho =-0.175E-01
gamma = 1.02309
trial = 0.26510
opt step = 0.38902 (harmonic = 0.37981) maximal distance =0.06739422
next E = -1006.240234 (d E = -0.39798)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.4026998E-02 (-0.2191816E+01)
number of electron 640.0000014 magnetization
augmentation part 48.6822711 magnetization
free energy = -0.997024334477E+03 energy without entropy= -0.997024334477E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.4048999E-01 (-0.5069353E-01)
number of electron 640.0000014 magnetization
augmentation part 48.6920540 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8412
0.8412
free energy = -0.997064824464E+03 energy without entropy= -0.997064824464E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.4188493E-02 (-0.1197617E-02)
number of electron 640.0000014 magnetization
augmentation part 48.6840973 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3557
1.0865 1.6249
free energy = -0.997060635971E+03 energy without entropy= -0.997060635971E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2220474E-02 (-0.9872723E-03)
number of electron 640.0000014 magnetization
augmentation part 48.6822192 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3180
2.0636 0.9452 0.9452
free energy = -0.997058415497E+03 energy without entropy= -0.997058415497E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.2127592E-03 (-0.2240641E-03)
number of electron 640.0000014 magnetization
augmentation part 48.6820692 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3211
2.3607 1.0301 1.0301 0.8637
free energy = -0.997058202738E+03 energy without entropy= -0.997058202738E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1801648E-04 (-0.5203312E-04)
number of electron 640.0000014 magnetization
augmentation part 48.6825205 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3485
2.5691 1.1080 1.1080 0.9787 0.9787
free energy = -0.997058220754E+03 energy without entropy= -0.997058220754E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.8317906E-04 (-0.4565759E-05)
number of electron 640.0000014 magnetization
augmentation part 48.6827693 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3882
2.5714 1.8789 1.0220 0.8799 0.9887 0.9887
free energy = -0.997058303934E+03 energy without entropy= -0.997058303934E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1405423E-03 (-0.5289174E-05)
number of electron 640.0000014 magnetization
augmentation part 48.6828505 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3894
2.5975 2.0782 1.0575 1.0575 0.9753 0.9800 0.9800
free energy = -0.997058444476E+03 energy without entropy= -0.997058444476E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1653071E-03 (-0.3416787E-05)
number of electron 640.0000014 magnetization
augmentation part 48.6829839 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4947
2.7452 2.7452 1.3565 1.3565 0.9762 0.9762 0.9010 0.9010
free energy = -0.997058609783E+03 energy without entropy= -0.997058609783E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1498534E-03 (-0.2523799E-05)
number of electron 640.0000014 magnetization
augmentation part 48.6829367 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5632
3.4426 2.9418 1.5124 1.5124 1.0064 1.0064 0.8759 0.8759 0.8952
free energy = -0.997058759636E+03 energy without entropy= -0.997058759636E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1035796E-03 (-0.1405245E-05)
number of electron 640.0000014 magnetization
augmentation part 48.6829903 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6298
3.9355 3.1411 1.7002 1.7002 0.9170 0.9170 1.0279 1.0279 0.9656 0.9656
free energy = -0.997058863216E+03 energy without entropy= -0.997058863216E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.5050995E-04 (-0.3994845E-06)
number of electron 640.0000014 magnetization
augmentation part 48.6829759 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5685
4.0370 3.1952 1.8170 1.8170 0.9658 0.9658 1.0564 1.0564 0.9153 0.9153
0.5121
free energy = -0.997058913726E+03 energy without entropy= -0.997058913726E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.2143289E-04 ( 0.4959727E-07)
number of electron 640.0000014 magnetization
augmentation part 48.6829832 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7261
5.2881 3.2507 2.0306 2.0306 1.0665 1.0665 1.0915 1.0915 0.8880 0.8880
1.0105 1.0105
free energy = -0.997058935159E+03 energy without entropy= -0.997058935159E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.3631575E-04 (-0.1925586E-07)
number of electron 640.0000014 magnetization
augmentation part 48.6829849 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7195
5.8952 2.6566 1.9381 1.9381 1.9859 1.0305 1.0305 1.0585 1.0585 1.1049
0.9105 0.8734 0.8734
free energy = -0.997058971475E+03 energy without entropy= -0.997058971475E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.8361239E-05 ( 0.1095987E-06)
number of electron 640.0000014 magnetization
augmentation part 48.6829849 magnetization
free energy = -0.997058979836E+03 energy without entropy= -0.997058979836E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -98.6117 2 -98.6117 3 -98.8836 4 -98.8836 5 -97.5482
6 -97.5482 7 -97.8055 8 -97.8055 9 -78.6295 10 -78.6295
11 -78.0414 12 -78.0414 13 -78.0795 14 -78.0795 15 -78.2491
16 -78.2491 17 -79.2285 18 -79.2285 19 -77.8320 20 -77.8320
21 -79.0840 22 -79.0840 23 -79.1921 24 -79.1921 25 -79.2567
26 -79.2567 27 -80.6375 28 -80.6375 29 -79.7494 30 -79.7494
31 -77.2672 32 -77.2672 33 -78.5756 34 -78.5756 35 -77.4215
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102374
Edisp (eV): -9.18093
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 135568.78174137973.11001************ -0.00000 0.00000 -444.00820
Hartree146854.38450147603.49323************ 0.00000 -0.00000 -22.93580
E(xc) -2946.79145 -2936.06554 -2937.12310 0.00000 -0.00000 -1.76722
Local ************************277536.33974 -0.00000 0.00000 332.09688
n-local -1700.27285 -1692.41215 -1684.83446 0.00000 0.00000 -6.42692
augment 447.56119 417.28340 411.58686 -0.00000 0.00000 9.07577
Kinetic 12593.27013 12126.00208 12045.92832 -0.00000 0.00000 131.66547
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.47108 -12.57358 -9.66125 0.00000 -0.00000 -0.13237
-------------------------------------------------------------------------------------
Total -7.54401 -14.70642 -16.48863 0.00000 0.00000 -2.43239
in kB -2.64057 -5.14758 -5.77139 0.00000 0.00000 -0.85139
external pressure = -4.52 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
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0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
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length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.134E+02 0.407E+02 -.101E+03 -.163E+02 -.458E+02 0.981E+02 0.316E+01 0.523E+01 0.336E+01 0.541E-04 0.612E-05 -.340E-04
0.148E+01 -.181E+02 -.234E+03 -.191E+01 0.199E+02 0.243E+03 0.521E+00 -.177E+01 -.848E+01 0.428E-04 -.208E-05 -.454E-05
0.148E+01 0.181E+02 -.234E+03 -.191E+01 -.199E+02 0.243E+03 0.521E+00 0.177E+01 -.848E+01 0.428E-04 0.208E-05 -.454E-05
-.955E+00 -.288E+01 0.173E+03 0.508E+00 0.270E+01 -.172E+03 0.520E+00 0.312E+00 -.167E+01 0.824E-04 0.288E-05 -.207E-03
-.955E+00 0.288E+01 0.173E+03 0.508E+00 -.270E+01 -.172E+03 0.520E+00 -.312E+00 -.167E+01 0.824E-04 -.288E-05 -.207E-03
0.263E+02 -.608E+01 0.305E+03 -.247E+02 0.591E+01 -.301E+03 -.179E+01 0.162E+00 -.434E+01 0.294E-04 0.185E-04 0.421E-03
0.263E+02 0.608E+01 0.305E+03 -.247E+02 -.591E+01 -.301E+03 -.179E+01 -.162E+00 -.434E+01 0.294E-04 -.185E-04 0.421E-03
0.165E+01 -.452E+01 -.393E+01 -.552E+00 0.358E+01 0.576E+01 -.123E+01 0.845E+00 -.202E+01 -.114E-03 0.113E-05 -.184E-03
0.165E+01 0.452E+01 -.393E+01 -.552E+00 -.358E+01 0.576E+01 -.123E+01 -.845E+00 -.202E+01 -.114E-03 -.113E-05 -.184E-03
0.313E+01 0.351E+00 -.181E+03 -.310E+01 -.536E+00 0.181E+03 0.496E-01 0.174E+00 0.555E+00 0.904E-04 0.219E-06 -.123E-03
0.313E+01 -.351E+00 -.181E+03 -.310E+01 0.536E+00 0.181E+03 0.496E-01 -.174E+00 0.555E+00 0.904E-04 -.219E-06 -.123E-03
-----------------------------------------------------------------------------------------------
-.111E+02 -.146E-10 0.792E+02 -.261E-11 0.292E-12 -.324E-11 0.111E+02 0.000E+00 -.791E+02 0.242E-03 0.122E-13 -.304E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.21975 4.99227 4.27857 -0.006741 -0.014530 0.088408
22.02020 2.21820 4.27857 -0.006741 0.014530 0.088408
1.37718 1.41698 4.33183 0.213623 -0.139225 0.316362
15.17763 5.79349 4.33183 0.213623 0.139225 0.316362
10.82494 1.41280 8.59298 0.023756 0.049177 0.578262
24.62539 5.79767 8.59298 0.023756 -0.049177 0.578262
3.82039 5.00348 8.71640 -0.051330 -0.091360 0.078907
17.62084 2.20699 8.71640 -0.051330 0.091360 0.078907
2.11151 2.51712 5.07611 -0.111117 -0.232993 -0.046026
15.91196 4.69335 5.07611 -0.111117 0.232993 -0.046026
7.79355 4.96577 5.69360 -0.072264 -0.088157 -0.192726
21.59400 2.24470 5.69360 -0.072264 0.088157 -0.192726
9.64028 5.41387 4.14920 -0.284065 -0.016831 -0.055749
23.44073 1.79660 4.14920 -0.284065 0.016831 -0.055749
8.05934 3.65941 3.61834 -0.135454 -0.053274 0.065856
21.85979 3.55106 3.61834 -0.135454 0.053274 0.065856
26.11034 6.99579 3.20846 -0.017475 0.102802 0.158370
12.30989 0.21468 3.20846 -0.017475 -0.102802 0.158370
1.00993 3.42441 7.54451 0.001852 -0.177049 0.085325
14.81038 3.78606 7.54451 0.001852 0.177049 0.085325
26.99111 4.18537 3.48174 -0.187876 -0.130072 0.155048
13.19066 3.02510 3.48174 -0.187876 0.130072 0.155048
10.30610 2.28452 2.93472 -0.050749 0.207558 0.163188
24.10655 4.92595 2.93472 -0.050749 -0.207558 0.163188
4.74969 2.99475 5.61426 -0.022704 -0.110905 0.574467
18.55014 4.21572 5.61426 -0.022704 0.110905 0.574467
4.80172 3.42947 3.05626 -0.003870 -0.099341 0.732662
18.60217 3.78100 3.05626 -0.003870 0.099341 0.732662
2.39809 4.99285 4.06923 -0.022683 0.043592 0.673772
16.19854 2.21762 4.06923 -0.022683 -0.043592 0.673772
4.56886 6.06823 9.40084 -0.044449 -0.067388 -0.036122
18.36931 1.14224 9.40084 -0.044449 0.067388 -0.036122
7.34091 6.01116 3.55167 0.233660 0.160872 -0.037485
21.14136 1.19931 3.55167 0.233660 -0.160872 -0.037485
10.07404 2.46999 7.82355 0.195827 -0.176196 -0.084944
23.87449 4.74048 7.82355 0.195827 0.176196 -0.084944
1.82614 1.34587 2.94344 0.045237 -0.020696 -0.311349
15.62659 5.86460 2.94344 0.045237 0.020696 -0.311349
10.42448 1.34579 9.98268 -0.033583 -0.121351 -0.197383
24.22493 5.86468 9.98268 -0.033583 0.121351 -0.197383
4.28661 4.91866 7.26238 -0.008101 0.028508 -0.065520
18.08706 2.29181 7.26238 -0.008101 -0.028508 -0.065520
27.50092 1.70956 4.44861 0.076957 -0.006676 -0.077503
13.70047 5.50091 4.44861 0.076957 0.006676 -0.077503
12.32846 1.75780 8.51854 -0.188616 -0.074631 -0.419493
26.12891 5.45267 8.51854 -0.188616 0.074631 -0.419493
2.35106 5.33838 8.72716 0.278119 -0.083288 -0.087848
16.15151 1.87209 8.72716 0.278119 0.083288 -0.087848
1.62315 0.09234 5.02901 0.018552 0.346912 0.116979
15.42360 7.11813 5.02901 0.018552 -0.346912 0.116979
10.65089 0.10120 7.86070 0.115462 0.231840 -0.024652
24.45134 7.10927 7.86070 0.115462 -0.231840 -0.024652
4.00048 3.66562 9.34611 -0.036011 0.120831 -0.063708
17.80093 3.54485 9.34611 -0.036011 -0.120831 -0.063708
11.10323 3.41720 5.57281 -0.017404 0.011482 -0.115093
24.90368 3.79327 5.57281 -0.017404 -0.011482 -0.115093
1.81975 0.54402 7.83948 -0.039234 0.089324 0.026258
15.62020 6.66645 7.83948 -0.039234 -0.089324 0.026258
10.29456 0.53403 5.29534 0.003882 0.019601 -0.145725
24.09501 6.67644 5.29534 0.003882 -0.019601 -0.145725
12.86057 4.13778 9.59089 -0.112913 -0.200323 -0.184379
26.66102 3.07269 9.59089 -0.112913 0.200323 -0.184379
26.96298 5.77272 5.87655 -0.070917 0.021250 0.119343
13.16253 1.43775 5.87655 -0.070917 -0.021250 0.119343
12.80877 5.85979 7.24555 0.067208 0.026424 0.131848
26.60922 1.35068 7.24555 0.067208 -0.026424 0.131848
1.85860 2.26865 10.15362 -0.021749 0.086644 -0.272604
15.65905 4.94182 10.15362 -0.021749 -0.086644 -0.272604
5.07856 6.37762 2.73946 -0.086614 -0.111100 0.203037
18.87901 0.83285 2.73946 -0.086614 0.111100 0.203037
7.23957 6.62308 9.92195 -0.211720 -0.177798 -0.068162
21.04002 0.58739 9.92195 -0.211720 0.177798 -0.068162
7.40724 2.80779 7.19887 0.000665 -0.025452 0.178859
21.20769 4.40268 7.19887 0.000665 0.025452 0.178859
7.38457 7.15158 7.34452 0.025793 0.064937 0.010312
21.18502 0.05889 7.34452 0.025793 -0.064937 0.010312
4.71648 7.18802 5.85534 0.008832 -0.193797 0.100010
18.51693 0.02245 5.85534 0.008832 0.193797 0.100010
7.19816 3.54922 10.13649 -0.162199 -0.425734 -0.948487
20.99861 3.66125 10.13649 -0.162199 0.425734 -0.948487
5.09363 1.38475 8.35711 0.053896 0.020565 -0.081700
18.89408 5.82572 8.35711 0.053896 -0.020565 -0.081700
6.85590 1.37810 4.53713 0.284547 -0.032243 0.174346
20.65635 5.83237 4.53713 0.284547 0.032243 0.174346
9.41780 4.99269 8.91910 -0.022735 -0.030393 -0.164237
23.21825 2.21778 8.91910 -0.022735 0.030393 -0.164237
13.62201 7.01967 9.88505 -0.182334 0.172267 -0.172715
27.42246 0.19080 9.88505 -0.182334 -0.172267 -0.172715
26.62843 6.85086 2.40557 0.126138 -0.118130 -0.073067
12.82798 0.35961 2.40557 0.126138 0.118130 -0.073067
1.45747 3.17892 6.71022 0.020305 0.038620 -0.049100
15.25792 4.03155 6.71022 0.020305 -0.038620 -0.049100
26.58564 0.53966 3.67249 -0.080835 -0.027279 0.027692
12.78519 6.67081 3.67249 -0.080835 0.027279 0.027692
1.53568 4.16190 7.99076 -0.125244 -0.043919 -0.094572
15.33613 3.04857 7.99076 -0.125244 0.043919 -0.094572
27.09864 3.31218 3.96353 0.100956 0.175050 0.033036
13.29819 3.89829 3.96353 0.100956 -0.175050 0.033036
26.88442 3.89870 2.56346 -0.155018 0.031309 -0.147747
13.08397 3.31177 2.56346 -0.155018 -0.031309 -0.147747
9.49255 2.83699 3.11968 0.067222 0.025579 0.085631
23.29300 4.37348 3.11968 0.067222 -0.025579 0.085631
24.11534 5.11873 1.98962 -0.016396 0.115848 -0.091789
10.31489 2.09174 1.98962 -0.016396 -0.115848 -0.091789
26.70262 1.54407 6.29498 -0.087554 0.011614 -0.020550
12.90217 5.66640 6.29498 -0.087554 -0.011614 -0.020550
3.88329 2.50643 5.65966 0.090072 0.120063 -0.302334
17.68374 4.70404 5.65966 0.090072 -0.120063 -0.302334
4.62663 3.71017 6.37055 0.055045 0.115280 -0.417536
18.42708 3.50030 6.37055 0.055045 -0.115280 -0.417536
5.28914 2.74865 2.57631 0.307496 0.052657 0.252910
19.08959 4.46182 2.57631 0.307496 -0.052657 0.252910
4.90701 3.31122 4.12037 -0.033679 -0.549997 -0.226277
18.70746 3.89925 4.12037 -0.033679 0.549997 -0.226277
2.24092 4.08760 4.55989 -0.263553 0.901896 -0.335505
16.04137 3.12287 4.55989 -0.263553 -0.901896 -0.335505
7.46272 2.15496 4.39091 -0.261663 0.020389 -0.073030
21.26317 5.05551 4.39091 -0.261663 -0.020389 -0.073030
10.71011 3.16241 6.46679 -0.049808 0.161501 -0.147380
24.51056 4.04806 6.46679 -0.049808 -0.161501 -0.147380
10.60009 4.16254 5.16340 0.016476 -0.152199 0.183149
24.40054 3.04793 5.16340 0.016476 0.152199 0.183149
2.04217 6.88269 8.28623 -0.084816 0.051251 -0.082458
15.84262 0.32778 8.28623 -0.084816 -0.051251 -0.082458
10.09445 6.87630 4.84379 -0.032365 0.198096 0.234021
23.89490 0.33417 4.84379 -0.032365 -0.198096 0.234021
12.61706 3.27273 9.12362 0.165957 0.177168 0.098880
26.41751 3.93774 9.12362 0.165957 -0.177168 0.098880
1.87035 0.37496 6.87723 0.004918 0.002861 -0.022584
15.67080 6.83551 6.87723 0.004918 -0.002861 -0.022584
10.29207 0.39535 6.29321 0.008663 -0.192921 -0.195205
24.09252 6.81512 6.29321 0.008663 0.192921 -0.195205
12.73920 3.95365 10.53070 -0.066238 -0.006116 0.139773
26.53965 3.25682 10.53070 -0.066238 0.006116 0.139773
0.09414 6.41724 5.76438 -0.127105 -0.056247 0.083395
13.89459 0.79323 5.76438 -0.127105 0.056247 0.083395
11.98460 6.39660 7.42582 0.093667 -0.053578 -0.061727
25.78505 0.81387 7.42582 0.093667 0.053578 -0.061727
2.66085 2.83719 9.97310 -0.026652 0.042007 -0.106836
16.46130 4.37328 9.97310 -0.026652 -0.042007 -0.106836
12.94687 1.53723 6.84902 0.150242 -0.007619 -0.076001
26.74732 5.67324 6.84902 0.150242 0.007619 -0.076001
6.05538 6.16245 3.23503 0.560946 -0.095861 -0.372554
19.85583 1.04802 3.23503 0.560946 0.095861 -0.372554
6.41378 6.08350 9.98157 0.260988 0.080320 -0.084817
20.21423 1.12697 9.98157 0.260988 -0.080320 -0.084817
8.30532 2.53301 7.52454 0.149700 0.042104 -0.099467
22.10577 4.67746 7.52454 0.149700 -0.042104 -0.099467
5.00527 0.10278 2.53056 0.044545 0.357522 0.054447
18.80572 7.10769 2.53056 0.044545 -0.357522 0.054447
7.15624 0.08721 10.60817 0.088223 0.209762 0.078537
20.95669 7.12326 10.60817 0.088223 -0.209762 0.078537
7.53173 3.68291 6.75252 0.096766 -0.002022 -0.117359
21.33218 3.52756 6.75252 0.096766 0.002022 -0.117359
7.64857 6.35536 6.83605 0.059256 -0.082462 0.122633
21.44902 0.85511 6.83605 0.059256 0.082462 0.122633
4.53973 6.34252 6.38811 0.054173 0.173636 0.016061
18.34018 0.86795 6.38811 0.054173 -0.173636 0.016061
6.96664 2.69225 10.53336 -0.048733 0.031299 -0.008411
20.76709 4.51822 10.53336 -0.048733 -0.031299 -0.008411
7.44337 6.94949 8.33808 -0.077201 -0.011644 -0.078520
21.24382 0.26098 8.33808 -0.077201 0.011644 -0.078520
4.69699 6.94342 4.91510 0.081056 0.054011 0.121958
18.49744 0.26705 4.91510 0.081056 -0.054011 0.121958
7.21560 3.34023 9.15523 0.042186 0.371545 1.089695
21.01605 3.87024 9.15523 0.042186 -0.371545 1.089695
4.79953 0.55281 8.80939 -0.030051 0.104359 -0.059691
18.59998 6.65766 8.80939 -0.030051 -0.104359 -0.059691
7.39857 0.57769 4.33905 -0.172647 -0.023462 -0.057227
21.19902 6.63278 4.33905 -0.172647 0.023462 -0.057227
9.90556 4.19531 8.63988 -0.003221 -0.004268 0.063054
23.70601 3.01516 8.63988 -0.003221 0.004268 0.063054
2.13101 5.88799 4.54578 -0.187740 -0.889548 -0.344627
15.93146 1.32248 4.54578 -0.187740 0.889548 -0.344627
9.96345 5.75770 8.65512 -0.031313 0.050359 0.000921
23.76390 1.45277 8.65512 -0.031313 -0.050359 0.000921
4.71590 2.19609 8.78306 -0.069260 -0.036635 0.014683
18.51635 5.01438 8.78306 -0.069260 0.036635 0.014683
13.08441 6.84159 10.67096 -0.179878 0.000367 0.018605
26.88486 0.36888 10.67096 -0.179878 -0.000367 0.018605
13.13782 0.56267 9.40931 0.239621 -0.149361 0.070715
26.93827 6.64780 9.40931 0.239621 0.149361 0.070715
15.61381 5.12465 11.09573 0.068446 0.082227 0.293731
1.81336 2.08582 11.09573 0.068446 -0.082227 0.293731
11.68200 1.78048 4.51519 0.070059 0.117590 -0.333506
25.48245 5.42999 4.51519 0.070059 -0.117590 -0.333506
3.79536 5.00194 2.81521 -0.200977 0.032431 0.205149
17.59581 2.20853 2.81521 -0.200977 -0.032431 0.205149
6.14899 1.33808 6.63708 -0.125173 -0.117058 -0.168925
19.94944 5.87239 6.63708 -0.125173 0.117058 -0.168925
14.21914 5.40159 8.67861 0.071033 -0.005328 0.082122
0.41869 1.80888 8.67861 0.071033 0.005328 0.082122
-----------------------------------------------------------------------------------
total drift: -0.000336 -0.000000 0.001866
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1006.2399145066 eV
energy without entropy= -1006.2399145066 energy(sigma->0) = -1006.23991451
d Force = 0.3893619E-01[-0.692E-03, 0.786E-01] d Energy = 0.3862743E-01 0.309E-03
d Force = 0.3709579E+02[ 0.370E+02, 0.372E+02] d Ewald = 0.3709574E+02 0.470E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2042152E+00 (-0.3248433E+01)
number of electron 640.0000010 magnetization
augmentation part 48.7198469 magnetization
free energy = -0.997263186723E+03 energy without entropy= -0.997263186723E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.6113022E-01 (-0.7320940E-01)
number of electron 640.0000010 magnetization
augmentation part 48.7187124 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9096
0.9096
free energy = -0.997324316941E+03 energy without entropy= -0.997324316941E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.5885571E-02 (-0.1531024E-02)
number of electron 640.0000010 magnetization
augmentation part 48.7131467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3779
1.0383 1.7176
free energy = -0.997318431370E+03 energy without entropy= -0.997318431370E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2537367E-02 (-0.1085459E-02)
number of electron 640.0000010 magnetization
augmentation part 48.7129683 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3439
2.0895 0.9711 0.9711
free energy = -0.997315894003E+03 energy without entropy= -0.997315894003E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.1026347E-03 (-0.2469540E-03)
number of electron 640.0000010 magnetization
augmentation part 48.7125896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3251
2.3122 0.8574 1.0654 1.0654
free energy = -0.997315791368E+03 energy without entropy= -0.997315791368E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.3042207E-04 (-0.5800818E-04)
number of electron 640.0000010 magnetization
augmentation part 48.7123905 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3395
2.4900 1.1216 1.1216 0.9821 0.9821
free energy = -0.997315821790E+03 energy without entropy= -0.997315821790E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.6957179E-04 (-0.4940079E-05)
number of electron 640.0000010 magnetization
augmentation part 48.7126260 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4303
2.7244 1.8778 1.1228 0.8862 0.9851 0.9851
free energy = -0.997315891362E+03 energy without entropy= -0.997315891362E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1477021E-03 (-0.5053754E-05)
number of electron 640.0000010 magnetization
augmentation part 48.7126443 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4257
2.7945 1.9578 1.3285 1.0280 1.0280 0.9216 0.9216
free energy = -0.997316039064E+03 energy without entropy= -0.997316039064E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1353897E-03 (-0.5048787E-05)
number of electron 640.0000010 magnetization
augmentation part 48.7126699 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3918
2.8446 2.1041 1.0050 1.0050 1.2260 1.2260 0.8619 0.8619
free energy = -0.997316174454E+03 energy without entropy= -0.997316174454E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.1089113E-03 (-0.1036361E-05)
number of electron 640.0000010 magnetization
augmentation part 48.7127020 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5387
3.4884 2.5474 1.6454 1.3362 1.0004 1.0004 0.9180 0.9561 0.9561
free energy = -0.997316283365E+03 energy without entropy= -0.997316283365E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.1200864E-03 (-0.1339892E-05)
number of electron 640.0000010 magnetization
augmentation part 48.7127464 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6223
4.5926 2.7038 1.8355 1.0137 1.0137 1.2165 1.0583 1.0583 0.8653 0.8653
free energy = -0.997316403451E+03 energy without entropy= -0.997316403451E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.4757608E-04 (-0.9749786E-06)
number of electron 640.0000010 magnetization
augmentation part 48.7126852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5627
5.0077 2.6807 1.6706 1.4932 0.9967 0.9967 1.1083 1.1083 0.8514 0.8514
0.4241
free energy = -0.997316451028E+03 energy without entropy= -0.997316451028E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.2443173E-04 (-0.1797554E-07)
number of electron 640.0000010 magnetization
augmentation part 48.7126996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5829
5.1481 2.6863 1.7411 1.7411 0.9972 0.9972 1.1535 1.1535 0.8786 0.8786
0.8098 0.8098
free energy = -0.997316475459E+03 energy without entropy= -0.997316475459E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.2596377E-04 ( 0.4248856E-07)
number of electron 640.0000010 magnetization
augmentation part 48.7126943 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7547
6.2756 3.3181 2.4490 1.7883 1.2973 1.2973 0.9901 0.9901 0.8679 0.8679
0.9196 0.9196 0.8307
free energy = -0.997316501423E+03 energy without entropy= -0.997316501423E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.2621081E-04 (-0.9588608E-08)
number of electron 640.0000010 magnetization
augmentation part 48.7126991 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7483
6.6769 3.3864 2.5171 1.6685 1.6685 1.2799 1.0008 1.0008 0.8620 0.8620
0.9408 0.9408 0.8358 0.8358
free energy = -0.997316527634E+03 energy without entropy= -0.997316527634E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.6587303E-05 ( 0.1280177E-06)
number of electron 640.0000010 magnetization
augmentation part 48.7126991 magnetization
free energy = -0.997316534221E+03 energy without entropy= -0.997316534221E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -98.6413 2 -98.6413 3 -98.8335 4 -98.8335 5 -97.5767
6 -97.5767 7 -97.8259 8 -97.8259 9 -78.5836 10 -78.5836
11 -78.0747 12 -78.0747 13 -78.1129 14 -78.1129 15 -78.2591
16 -78.2591 17 -79.2240 18 -79.2240 19 -77.8379 20 -77.8379
21 -79.0906 22 -79.0906 23 -79.2108 24 -79.2108 25 -79.2370
26 -79.2370 27 -80.5633 28 -80.5633 29 -79.7854 30 -79.7854
31 -77.2817 32 -77.2817 33 -78.6243 34 -78.6243 35 -77.4206
36 -77.4206 37 -78.1776 38 -78.1776 39 -76.7976 40 -76.7976
41 -77.6337 42 -77.6337 43 -78.5290 44 -78.5290 45 -77.4881
46 -77.4881 47 -77.4342 48 -77.4342 49 -78.5772 50 -78.5772
51 -77.4073 52 -77.4073 53 -77.4873 54 -77.4873 55 -78.2067
56 -78.2067 57 -77.7859 58 -77.7859 59 -77.9239 60 -77.9239
61 -78.1282 62 -78.1282 63 -78.3601 64 -78.3601 65 -77.9933
66 -77.9933 67 -78.3810 68 -78.3810 69 -80.4168 70 -80.4168
71 -77.3317 72 -77.3317 73 -78.2572 74 -78.2572 75 -77.5934
76 -77.5934 77 -78.8614 78 -78.8614 79 -76.4880 80 -76.4880
81 -77.9486 82 -77.9486 83 -78.9776 84 -78.9776 85 -75.8592
86 -75.8592 87 -78.3808 88 -78.3808 89 -43.5032 90 -43.5032
91 -41.7624 92 -41.7624 93 -42.2295 94 -42.2295 95 -40.8969
96 -40.8969 97 -42.1756 98 -42.1756 99 -43.3827 100 -43.3827
101 -42.2651 102 -42.2651 103 -43.4963 104 -43.4963 105 -41.9146
106 -41.9146 107 -42.5913 108 -42.5913 109 -41.5011 110 -41.5011
111 -44.6590 112 -44.6590 113 -42.5211 114 -42.5211 115 -42.5613
116 -42.5613 117 -42.2597 118 -42.2597 119 -41.2144 120 -41.2144
121 -41.9027 122 -41.9027 123 -40.9005 124 -40.9005 125 -41.3810
126 -41.3810 127 -41.0370 128 -41.0370 129 -41.6771 130 -41.6771
131 -41.0288 132 -41.0288 133 -42.4048 134 -42.4048 135 -42.1233
136 -42.1233 137 -41.1801 138 -41.1801 139 -41.4033 140 -41.4033
141 -41.4864 142 -41.4864 143 -41.8782 144 -41.8782 145 -40.8035
146 -40.8035 147 -41.4775 148 -41.4775 149 -44.7049 150 -44.7049
151 -41.5710 152 -41.5710 153 -41.5565 154 -41.5565 155 -41.2948
156 -41.2948 157 -41.6692 158 -41.6692 159 -40.9343 160 -40.9343
161 -40.3784 162 -40.3784 163 -43.1636 164 -43.1636 165 -40.2548
166 -40.2548 167 -41.3319 168 -41.3319 169 -42.5315 170 -42.5315
171 -39.9439 172 -39.9439 173 -42.3959 174 -42.3959 175 -39.8680
176 -39.8680 177 -41.2739 178 -41.2739 179 -42.5618 180 -42.5618
181 -41.3022 182 -41.3022 183 -42.6598 184 -42.6598 185 -42.5654
186 -42.5654 187 -45.5459 188 -45.5459 189 -42.4541 190 -42.4541
191 -41.8967 192 -41.8967
E-fermi : -2.4127 XC(G=0): -3.5993 alpha+bet : -2.5444
Fermi energy: -2.4126796000
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.0606 2.00000
2 -27.0606 2.00000
3 -26.9248 2.00000
4 -26.9248 2.00000
5 -26.0988 2.00000
6 -26.0988 2.00000
7 -25.8758 2.00000
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11 -24.7949 2.00000
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15 -24.0000 2.00000
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160 -9.0319 2.00000
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213 -6.8049 2.00000
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238 -6.0670 2.00000
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249 -5.7082 2.00000
250 -5.7073 2.00000
251 -5.6593 2.00000
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253 -5.6464 2.00000
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255 -5.6036 2.00000
256 -5.5971 2.00000
257 -5.5730 2.00000
258 -5.5701 2.00000
259 -5.4846 2.00000
260 -5.4792 2.00000
261 -5.4639 2.00000
262 -5.4586 2.00000
263 -5.4129 2.00000
264 -5.4088 2.00000
265 -5.3312 2.00000
266 -5.3241 2.00000
267 -5.3067 2.00000
268 -5.3034 2.00000
269 -5.2217 2.00000
270 -5.2178 2.00000
271 -5.1528 2.00000
272 -5.1525 2.00000
273 -5.0490 2.00000
274 -5.0478 2.00000
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276 -4.9928 2.00000
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281 -4.8642 2.00000
282 -4.8599 2.00000
283 -4.8154 2.00000
284 -4.8127 2.00000
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286 -4.7885 2.00000
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306 -3.9289 2.00000
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317 -3.1065 2.00000
318 -3.1054 2.00000
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320 -2.7172 2.00000
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324 0.1264 0.00000
325 0.2091 0.00000
326 0.4282 0.00000
327 1.0118 0.00000
328 1.1236 0.00000
329 1.1859 0.00000
330 1.2404 0.00000
331 1.3263 0.00000
332 1.4249 0.00000
333 1.7018 0.00000
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345 2.4304 0.00000
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351 2.7254 0.00000
352 2.8021 0.00000
353 2.8314 0.00000
354 2.8879 0.00000
355 2.9021 0.00000
356 2.9835 0.00000
357 3.1026 0.00000
358 3.1720 0.00000
359 3.1981 0.00000
360 3.3344 0.00000
361 3.3459 0.00000
362 3.3753 0.00000
363 3.4000 0.00000
364 3.4783 0.00000
365 3.4861 0.00000
366 3.5013 0.00000
367 3.5085 0.00000
368 3.5599 0.00000
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370 3.6389 0.00000
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372 3.7042 0.00000
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374 3.7441 0.00000
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376 3.8219 0.00000
377 3.8890 0.00000
378 3.9227 0.00000
379 3.9656 0.00000
380 3.9682 0.00000
381 3.9992 0.00000
382 4.0100 0.00000
383 4.0325 0.00000
384 4.0908 0.00000
385 4.1517 0.00000
386 4.1743 0.00000
387 4.1820 0.00000
388 4.2142 0.00000
389 4.2285 0.00000
390 4.2918 0.00000
391 4.2918 0.00000
392 4.3026 0.00000
393 4.3282 0.00000
394 4.3417 0.00000
395 4.3658 0.00000
396 4.3764 0.00000
397 4.4403 0.00000
398 4.4491 0.00000
399 4.4512 0.00000
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401 4.5106 0.00000
402 4.5370 0.00000
403 4.5543 0.00000
404 4.5835 0.00000
405 4.5950 0.00000
406 4.6699 0.00000
407 4.6728 0.00000
408 4.6889 0.00000
409 4.7060 0.00000
410 4.7317 0.00000
411 4.7446 0.00000
412 4.7577 0.00000
413 4.7686 0.00000
414 4.7946 0.00000
415 4.7998 0.00000
416 4.8167 0.00000
417 4.8181 0.00000
418 4.8658 0.00000
419 4.8821 0.00000
420 4.8825 0.00000
421 4.8946 0.00000
422 4.9250 0.00000
423 4.9326 0.00000
424 4.9611 0.00000
425 4.9735 0.00000
426 5.0196 0.00000
427 5.0313 0.00000
428 5.0432 0.00000
429 5.0643 0.00000
430 5.1039 0.00000
431 5.1425 0.00000
432 5.1684 0.00000
433 5.1800 0.00000
434 5.2079 0.00000
435 5.2088 0.00000
436 5.2278 0.00000
437 5.2655 0.00000
438 5.3066 0.00000
439 5.3098 0.00000
440 5.3368 0.00000
441 5.3403 0.00000
442 5.3431 0.00000
443 5.3727 0.00000
444 5.3830 0.00000
445 5.3855 0.00000
446 5.4097 0.00000
447 5.4355 0.00000
448 5.4472 0.00000
k-point 2 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -27.0575 2.00000
2 -27.0575 2.00000
3 -26.9233 2.00000
4 -26.9233 2.00000
5 -26.0971 2.00000
6 -26.0971 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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102376
Edisp (eV): -9.17904
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 135629.21464138042.29520************ 0.00000 0.00000 -438.30238
Hartree146910.44026147661.49637************ 0.00000 -0.00000 -16.17451
E(xc) -2947.20094 -2936.52508 -2937.56273 -0.00000 -0.00000 -1.76534
Local ************************277647.91829 -0.00000 0.00000 319.01497
n-local -1701.74576 -1694.57252 -1686.77808 0.00000 -0.00000 -6.56079
augment 447.69645 417.37930 411.79089 0.00000 0.00000 9.15528
Kinetic 12594.89501 12128.34323 12049.31085 0.00000 0.00000 132.97636
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.49424 -12.60157 -9.66217 0.00000 0.00000 -0.14648
-------------------------------------------------------------------------------------
Total -7.10539 -11.34585 -15.77402 0.00000 0.00000 -1.80289
in kB -2.48705 -3.97130 -5.52126 0.00000 0.00000 -0.63105
external pressure = -3.99 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.162E+02 -.714E+02 -.181E+03 -.183E+02 0.792E+02 0.185E+03 0.196E+01 -.738E+01 -.371E+01 -.386E-04 -.181E-04 0.366E-04
-.101E+02 0.893E+01 -.126E+03 0.104E+02 -.102E+02 0.132E+03 -.430E+00 0.125E+01 -.671E+01 -.532E-04 -.373E-05 -.494E-04
-.101E+02 -.893E+01 -.126E+03 0.104E+02 0.102E+02 0.132E+03 -.430E+00 -.125E+01 -.671E+01 -.532E-04 0.373E-05 -.494E-04
0.496E+01 0.171E+02 0.136E+03 -.504E+01 -.190E+02 -.144E+03 0.139E+00 0.190E+01 0.819E+01 -.428E-04 -.180E-04 -.108E-03
0.496E+01 -.171E+02 0.136E+03 -.504E+01 0.190E+02 -.144E+03 0.139E+00 -.190E+01 0.819E+01 -.428E-04 0.180E-04 -.108E-03
-.276E+01 0.113E+02 -.463E+02 0.308E+01 -.123E+02 0.394E+02 -.292E+00 0.124E+01 0.763E+01 -.497E-04 0.974E-05 0.972E-06
-.276E+01 -.113E+02 -.463E+02 0.308E+01 0.123E+02 0.394E+02 -.292E+00 -.124E+01 0.763E+01 -.497E-04 -.974E-05 0.972E-06
0.187E+02 0.409E+02 -.130E+03 -.210E+02 -.475E+02 0.134E+03 0.218E+01 0.664E+01 -.352E+01 -.381E-04 -.679E-05 -.485E-04
0.187E+02 -.409E+02 -.130E+03 -.210E+02 0.475E+02 0.134E+03 0.218E+01 -.664E+01 -.352E+01 -.381E-04 0.679E-05 -.485E-04
-.428E+02 0.435E+02 0.102E+03 0.471E+02 -.503E+02 -.104E+03 -.431E+01 0.665E+01 0.161E+01 -.321E-04 -.172E-04 -.709E-04
-.428E+02 -.435E+02 0.102E+03 0.471E+02 0.503E+02 -.104E+03 -.431E+01 -.665E+01 0.161E+01 -.321E-04 0.172E-04 -.709E-04
-.342E+02 0.434E+02 -.776E+02 0.381E+02 -.504E+02 0.755E+02 -.394E+01 0.691E+01 0.215E+01 -.142E-04 0.119E-04 -.371E-04
-.342E+02 -.434E+02 -.776E+02 0.381E+02 0.504E+02 0.755E+02 -.394E+01 -.691E+01 0.215E+01 -.142E-04 -.119E-04 -.371E-04
0.675E+01 -.307E+02 0.591E+02 -.859E+01 0.355E+02 -.565E+02 0.158E+01 -.537E+01 -.274E+01 0.168E-04 -.112E-04 -.547E-04
0.675E+01 0.307E+02 0.591E+02 -.859E+01 -.355E+02 -.565E+02 0.158E+01 0.537E+01 -.274E+01 0.168E-04 0.112E-04 -.547E-04
-.344E+02 -.419E+02 -.796E+02 0.388E+02 0.486E+02 0.776E+02 -.441E+01 -.662E+01 0.203E+01 -.142E-04 -.999E-05 -.373E-04
-.344E+02 0.419E+02 -.796E+02 0.388E+02 -.486E+02 0.776E+02 -.441E+01 0.662E+01 0.203E+01 -.142E-04 0.999E-05 -.373E-04
0.158E+02 -.388E+02 -.124E+03 -.187E+02 0.451E+02 0.127E+03 0.280E+01 -.639E+01 -.326E+01 -.358E-04 -.627E-05 -.508E-04
0.158E+02 0.388E+02 -.124E+03 -.187E+02 -.451E+02 0.127E+03 0.280E+01 0.639E+01 -.326E+01 -.358E-04 0.627E-05 -.508E-04
0.449E+02 0.150E+02 -.219E+03 -.498E+02 -.166E+02 0.226E+03 0.464E+01 0.160E+01 -.690E+01 0.519E-04 0.453E-05 0.181E-04
0.449E+02 -.150E+02 -.219E+03 -.498E+02 0.166E+02 0.226E+03 0.464E+01 -.160E+01 -.690E+01 0.519E-04 -.453E-05 0.181E-04
0.133E+02 -.414E+02 -.101E+03 -.164E+02 0.468E+02 0.973E+02 0.319E+01 -.537E+01 0.348E+01 0.651E-04 -.265E-04 -.239E-05
0.133E+02 0.414E+02 -.101E+03 -.164E+02 -.468E+02 0.973E+02 0.319E+01 0.537E+01 0.348E+01 0.651E-04 0.265E-04 -.239E-05
0.951E+00 -.184E+02 -.233E+03 -.130E+01 0.201E+02 0.241E+03 0.452E+00 -.176E+01 -.828E+01 0.297E-04 -.412E-05 0.787E-05
0.951E+00 0.184E+02 -.233E+03 -.130E+01 -.201E+02 0.241E+03 0.452E+00 0.176E+01 -.828E+01 0.297E-04 0.412E-05 0.787E-05
-.857E+00 -.271E+01 0.174E+03 0.432E+00 0.254E+01 -.173E+03 0.469E+00 0.304E+00 -.151E+01 0.709E-04 0.717E-05 -.179E-03
-.857E+00 0.271E+01 0.174E+03 0.432E+00 -.254E+01 -.173E+03 0.469E+00 -.304E+00 -.151E+01 0.709E-04 -.717E-05 -.179E-03
0.259E+02 -.617E+01 0.303E+03 -.243E+02 0.608E+01 -.299E+03 -.179E+01 0.950E-01 -.407E+01 -.346E-05 0.383E-05 0.177E-03
0.259E+02 0.617E+01 0.303E+03 -.243E+02 -.608E+01 -.299E+03 -.179E+01 -.950E-01 -.407E+01 -.346E-05 -.383E-05 0.177E-03
0.123E+01 -.459E+01 -.391E+01 -.171E+00 0.365E+01 0.573E+01 -.118E+01 0.881E+00 -.197E+01 -.970E-04 -.443E-05 -.187E-03
0.123E+01 0.459E+01 -.391E+01 -.171E+00 -.365E+01 0.573E+01 -.118E+01 -.881E+00 -.197E+01 -.970E-04 0.443E-05 -.187E-03
0.343E+01 0.158E+00 -.182E+03 -.338E+01 -.354E+00 0.181E+03 0.879E-02 0.192E+00 0.547E+00 0.101E-03 -.137E-05 -.978E-04
0.343E+01 -.158E+00 -.182E+03 -.338E+01 0.354E+00 0.181E+03 0.879E-02 -.192E+00 0.547E+00 0.101E-03 0.137E-05 -.978E-04
-----------------------------------------------------------------------------------------------
-.857E+01 0.896E-10 0.758E+02 0.713E-12 -.274E-12 0.401E-11 0.857E+01 0.000E+00 -.757E+02 0.133E-03 -.466E-12 -.315E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.21635 4.98959 4.27632 -0.137487 -0.086815 0.010034
22.01680 2.22088 4.27632 -0.137487 0.086815 0.010034
1.38194 1.41490 4.32768 0.118144 -0.038757 0.073400
15.18239 5.79557 4.32768 0.118144 0.038757 0.073400
10.82896 1.41329 8.59374 0.042038 0.008347 0.118082
24.62941 5.79718 8.59374 0.042038 -0.008347 0.118082
3.81763 5.00050 8.71563 0.073375 0.067334 -0.215778
17.61808 2.20997 8.71563 0.073375 -0.067334 -0.215778
2.11177 2.51663 5.07129 -0.089676 -0.227631 -0.040878
15.91222 4.69384 5.07129 -0.089676 0.227631 -0.040878
7.78634 4.96281 5.68919 -0.062803 -0.070149 -0.181054
21.58679 2.24766 5.68919 -0.062803 0.070149 -0.181054
9.62948 5.41959 4.14232 -0.179197 -0.032386 -0.040982
23.42993 1.79088 4.14232 -0.179197 0.032386 -0.040982
8.05593 3.65548 3.61526 -0.123969 0.043109 0.101933
21.85638 3.55499 3.61526 -0.123969 -0.043109 0.101933
26.11171 6.99714 3.20896 -0.033101 -0.008102 0.029713
12.31126 0.21333 3.20896 -0.033101 0.008102 0.029713
1.01071 3.42273 7.54681 -0.000821 -0.208681 0.034429
14.81116 3.78774 7.54681 -0.000821 0.208681 0.034429
26.98991 4.18309 3.48094 -0.213228 0.028334 0.073561
13.18946 3.02738 3.48094 -0.213228 -0.028334 0.073561
10.30602 2.29292 2.93742 0.089135 0.075199 -0.064051
24.10647 4.91755 2.93742 0.089135 -0.075199 -0.064051
4.75149 2.99616 5.61599 -0.000173 -0.190188 0.502171
18.55194 4.21431 5.61599 -0.000173 0.190188 0.502171
4.79995 3.41793 3.07079 0.073826 -0.207571 0.440130
18.60040 3.79254 3.07079 0.073826 0.207571 0.440130
2.38378 4.99395 4.08140 0.217669 0.069378 0.240399
16.18423 2.21652 4.08140 0.217669 -0.069378 0.240399
4.56646 6.06687 9.39806 -0.064213 -0.115058 -0.030626
18.36691 1.14360 9.39806 -0.064213 0.115058 -0.030626
7.33658 6.01035 3.54672 0.291897 0.167395 -0.022836
21.13703 1.20012 3.54672 0.291897 -0.167395 -0.022836
10.07784 2.47021 7.81802 0.217530 -0.238035 0.052159
23.87829 4.74026 7.81802 0.217530 0.238035 0.052159
1.83065 1.34372 2.93332 -0.021732 -0.028289 -0.035271
15.63110 5.86675 2.93332 -0.021732 0.028289 -0.035271
10.42385 1.34111 9.97872 -0.032735 -0.097974 -0.052551
24.22430 5.86936 9.97872 -0.032735 0.097974 -0.052551
4.28853 4.91568 7.25605 -0.070436 0.053681 0.148110
18.08898 2.29479 7.25605 -0.070436 -0.053681 0.148110
27.50177 1.70758 4.44086 0.163672 -0.013875 -0.073738
13.70132 5.50289 4.44086 0.163672 0.013875 -0.073738
12.33224 1.75945 8.51066 -0.257883 -0.083267 -0.301254
26.13269 5.45102 8.51066 -0.257883 0.083267 -0.301254
2.35052 5.33794 8.71859 0.237896 -0.087961 -0.044466
16.15097 1.87253 8.71859 0.237896 0.087961 -0.044466
1.62666 0.09642 5.02869 0.029706 0.271266 0.132496
15.42711 7.11405 5.02869 0.029706 -0.271266 0.132496
10.65740 0.10072 7.85472 0.094148 0.307492 0.095544
24.45785 7.10975 7.85472 0.094148 -0.307492 0.095544
3.99612 3.66506 9.34276 -0.019562 0.021978 0.009435
17.79657 3.54541 9.34276 -0.019562 -0.021978 0.009435
11.10116 3.41938 5.57287 0.081021 -0.114272 -0.090568
24.90161 3.79109 5.57287 0.081021 0.114272 -0.090568
1.81912 0.54353 7.84111 -0.046217 0.100652 -0.010673
15.61957 6.66694 7.84111 -0.046217 -0.100652 -0.010673
10.29221 0.53267 5.29544 0.049850 0.134770 -0.145706
24.09266 6.67780 5.29544 0.049850 -0.134770 -0.145706
12.86018 4.13205 9.59083 -0.062781 -0.004833 -0.042284
26.66063 3.07842 9.59083 -0.062781 0.004833 -0.042284
26.96242 5.77093 5.88075 -0.077825 0.003483 -0.063104
13.16197 1.43954 5.88075 -0.077825 -0.003483 -0.063104
12.81071 5.86284 7.24746 0.092057 -0.002098 0.114210
26.61116 1.34763 7.24746 0.092057 0.002098 0.114210
1.85865 2.27347 10.15029 -0.055953 0.003801 0.094549
15.65910 4.93700 10.15029 -0.055953 -0.003801 0.094549
5.08928 6.37936 2.73078 -0.122054 -0.072733 0.206517
18.88973 0.83111 2.73078 -0.122054 0.072733 0.206517
7.23436 6.63050 9.91355 -0.095960 -0.025843 0.060394
21.03481 0.57997 9.91355 -0.095960 0.025843 0.060394
7.41125 2.80600 7.19744 0.011724 0.037658 0.142515
21.21170 4.40447 7.19744 0.011724 -0.037658 0.142515
7.38612 7.14971 7.34678 0.014632 0.084922 -0.039672
21.18657 0.06076 7.34678 0.014632 -0.084922 -0.039672
4.71533 7.18577 5.86120 0.054059 -0.008776 0.185659
18.51578 0.02470 5.86120 0.054059 0.008776 0.185659
7.19009 3.53911 10.13701 -0.036514 0.144547 -0.714173
20.99054 3.67136 10.13701 -0.036514 -0.144547 -0.714173
5.08946 1.38517 8.35391 0.046854 0.104514 -0.052393
18.88991 5.82530 8.35391 0.046854 -0.104514 -0.052393
6.85610 1.37739 4.53387 0.081888 -0.051893 0.251564
20.65655 5.83308 4.53387 0.081888 0.051893 0.251564
9.41538 4.99280 8.91164 -0.078954 0.004982 -0.126851
23.21583 2.21767 8.91164 -0.078954 -0.004982 -0.126851
13.61641 7.02284 9.88524 -0.057534 -0.006917 -0.077667
27.41686 0.18763 9.88524 -0.057534 0.006917 -0.077667
26.63448 6.85186 2.40689 0.081700 -0.092874 0.009287
12.83403 0.35861 2.40689 0.081700 0.092874 0.009287
1.45909 3.18140 6.71110 -0.002698 0.023958 -0.031444
15.25954 4.02907 6.71110 -0.002698 -0.023958 -0.031444
26.58282 0.53993 3.67474 -0.013558 0.051791 0.061556
12.78237 6.67054 3.67474 -0.013558 -0.051791 0.061556
1.53417 4.16158 7.99066 -0.111951 -0.018509 -0.077324
15.33462 3.04889 7.99066 -0.111951 0.018509 -0.077324
27.10116 3.31549 3.96380 0.118959 0.023597 0.090202
13.30071 3.89498 3.96380 0.118959 -0.023597 0.090202
26.87751 3.89602 2.56325 -0.146084 0.021339 -0.127520
13.07706 3.31445 2.56325 -0.146084 -0.021339 -0.127520
9.49331 2.83943 3.12269 -0.057303 0.105076 0.109351
23.29376 4.37104 3.12269 -0.057303 -0.105076 0.109351
24.10936 5.11962 1.99046 -0.020565 0.079709 0.093074
10.30891 2.09085 1.99046 -0.020565 -0.079709 0.093074
26.69831 1.54412 6.29698 -0.060885 0.024223 -0.022755
12.89786 5.66635 6.29698 -0.060885 -0.024223 -0.022755
3.88489 2.50855 5.65551 0.067544 0.119993 -0.264919
17.68534 4.70192 5.65551 0.067544 -0.119993 -0.264919
4.62693 3.71770 6.36337 0.036324 0.127894 -0.323529
18.42738 3.49277 6.36337 0.036324 -0.127894 -0.323529
5.30523 2.74701 2.58450 0.161665 0.250025 0.377916
19.10568 4.46346 2.58450 0.161665 -0.250025 0.377916
4.90565 3.29601 4.12940 -0.005461 -0.526629 -0.130512
18.70610 3.91446 4.12940 -0.005461 0.526629 -0.130512
2.23026 4.09880 4.56149 -0.329338 0.604848 -0.140390
16.03071 3.11167 4.56149 -0.329338 -0.604848 -0.140390
7.45874 2.15237 4.39113 -0.149864 0.151626 -0.101258
21.25919 5.05810 4.39113 -0.149864 -0.151626 -0.101258
10.70887 3.16679 6.46683 -0.043013 0.115875 -0.115391
24.50932 4.04368 6.46683 -0.043013 -0.115875 -0.115391
10.59818 4.16083 5.16830 -0.056831 -0.015596 0.092058
24.39863 3.04964 5.16830 -0.056831 0.015596 0.092058
2.04195 6.88211 8.28525 -0.077113 0.036992 -0.068681
15.84240 0.32836 8.28525 -0.077113 -0.036992 -0.068681
10.09162 6.87672 4.84955 -0.052931 0.108440 0.143094
23.89207 0.33375 4.84955 -0.052931 -0.108440 0.143094
12.61885 3.27248 9.12436 0.124484 0.015825 0.019436
26.41930 3.93799 9.12436 0.124484 -0.015825 0.019436
1.87128 0.37444 6.87822 -0.002238 0.024965 -0.001768
15.67173 6.83603 6.87822 -0.002238 -0.024965 -0.001768
10.29255 0.39133 6.29182 0.023039 -0.157583 -0.138403
24.09300 6.81914 6.29182 0.023039 0.157583 -0.138403
12.73557 3.95301 10.53211 -0.064045 -0.012889 0.084090
26.53602 3.25746 10.53211 -0.064045 0.012889 0.084090
0.09015 6.41705 5.76871 -0.084547 -0.013639 0.070223
13.89060 0.79342 5.76871 -0.084547 0.013639 0.070223
11.98447 6.39547 7.42718 0.066920 -0.019745 -0.040042
25.78492 0.81500 7.42718 0.066920 0.019745 -0.040042
2.66174 2.84025 9.96873 -0.017880 0.047161 -0.113397
16.46219 4.37022 9.96873 -0.017880 -0.047161 -0.113397
12.94761 1.53661 6.84975 0.099564 0.015256 0.058558
26.74806 5.67386 6.84975 0.099564 -0.015256 0.058558
6.08628 6.16255 3.22980 0.459334 -0.137999 -0.367014
19.88673 1.04792 3.22980 0.459334 0.137999 -0.367014
6.41938 6.08107 9.98293 0.154050 0.040557 -0.068078
20.21983 1.12940 9.98293 0.154050 -0.040557 -0.068078
8.31031 2.53497 7.52519 0.126887 0.036925 -0.111546
22.11076 4.67550 7.52519 0.126887 -0.036925 -0.111546
5.00671 0.10915 2.53691 0.024255 0.245794 0.066423
18.80716 7.10132 2.53691 0.024255 -0.245794 0.066423
7.16005 0.09292 10.60655 0.084355 0.081531 -0.031905
20.96050 7.11755 10.60655 0.084355 -0.081531 -0.031905
7.53415 3.68373 6.75103 0.077629 -0.093212 -0.077857
21.33460 3.52674 6.75103 0.077629 0.093212 -0.077857
7.65081 6.35263 6.84109 0.058902 -0.085373 0.113795
21.45126 0.85784 6.84109 0.058902 0.085373 0.113795
4.54221 6.34350 6.39278 0.023036 0.044786 0.082713
18.34266 0.86697 6.39278 0.023036 -0.044786 0.082713
6.96339 2.69082 10.53137 -0.159611 -0.393951 0.142925
20.76384 4.51965 10.53137 -0.159611 0.393951 0.142925
7.44145 6.94913 8.34041 -0.078972 -0.005967 -0.063960
21.24190 0.26134 8.34041 -0.078972 0.005967 -0.063960
4.69911 6.94411 4.92401 0.078104 0.000020 -0.069753
18.49956 0.26636 4.92401 0.078104 -0.000020 -0.069753
7.21794 3.34626 9.16372 0.035932 0.234656 0.698452
21.01839 3.86421 9.16372 0.035932 -0.234656 0.698452
4.79954 0.55560 8.80999 -0.039667 0.052258 -0.053692
18.59999 6.65487 8.80999 -0.039667 -0.052258 -0.053692
7.39691 0.57983 4.33860 -0.080287 -0.141713 -0.093612
21.19736 6.63064 4.33860 -0.080287 0.141713 -0.093612
9.90737 4.19636 8.64269 0.032026 -0.065444 0.033141
23.70782 3.01411 8.64269 0.032026 0.065444 0.033141
2.11910 5.87858 4.54817 -0.261479 -0.633873 -0.171081
15.91955 1.33189 4.54817 -0.261479 0.633873 -0.171081
9.96419 5.75768 8.65582 -0.017122 0.076625 -0.014574
23.76464 1.45279 8.65582 -0.017122 -0.076625 -0.014574
4.71424 2.19578 8.78618 -0.035869 -0.075903 -0.039905
18.51469 5.01469 8.78618 -0.035869 0.075903 -0.039905
13.07544 6.84454 10.66870 -0.186585 0.016223 0.011988
26.87589 0.36593 10.66870 -0.186585 -0.016223 0.011988
13.14246 0.56288 9.40736 0.135793 -0.010340 -0.008175
26.94291 6.64759 9.40736 0.135793 0.010340 -0.008175
15.62005 5.12523 11.09836 0.083190 0.018523 -0.042657
1.81960 2.08524 11.09836 0.083190 -0.018523 -0.042657
11.68516 1.78143 4.50515 0.041345 0.113060 -0.227236
25.48561 5.42904 4.50515 0.041345 -0.113060 -0.227236
3.80103 5.00476 2.83672 -0.135608 0.043848 0.229471
17.60148 2.20571 2.83672 -0.135608 -0.043848 0.229471
6.14832 1.33455 6.63318 -0.106662 -0.078370 -0.124432
19.94877 5.87592 6.63318 -0.106662 0.078370 -0.124432
14.21978 5.40126 8.68361 0.062818 0.001531 0.024628
0.41933 1.80921 8.68361 0.062818 -0.001531 0.024628
-----------------------------------------------------------------------------------
total drift: -0.001598 0.000000 0.001649
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1006.4955746139 eV
energy without entropy= -1006.4955746139 energy(sigma->0) = -1006.49557461
d Force = 0.2553130E+00[ 0.195E+00, 0.316E+00] d Energy = 0.2556601E+00-0.347E-03
d Force =-0.6820570E+02[-0.683E+02,-0.681E+02] d Ewald =-0.6820487E+02-0.830E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.255660 1 .order -0.255313 -0.315926 -0.194700
(g-gl).g = 0.972E+00 g.g = 0.109E+01 gl.gl = 0.212E+01
g(Force) = 0.109E+01 g(Stress)= 0.000E+00 ortho =-0.559E-02
gamma = 0.45896
trial = 0.28989
opt step = 0.75547 (harmonic = 0.75547) maximal distance =0.08051252
next E = -1006.651580 (d E = -0.41167)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1320672E-01 (-0.8391456E+01)
number of electron 639.9999999 magnetization
augmentation part 48.7735955 magnetization
free energy = -0.997329734357E+03 energy without entropy= -0.997329734357E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1594866E+00 (-0.1894247E+00)
number of electron 639.9999999 magnetization
augmentation part 48.7771453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9265
0.9265
free energy = -0.997489220915E+03 energy without entropy= -0.997489220915E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1522861E-01 (-0.4098228E-02)
number of electron 639.9999999 magnetization
augmentation part 48.7630101 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3663
1.0280 1.7046
free energy = -0.997473992305E+03 energy without entropy= -0.997473992305E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.6115166E-02 (-0.2661327E-02)
number of electron 639.9999999 magnetization
augmentation part 48.7607678 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3398
2.0822 0.9686 0.9686
free energy = -0.997467877139E+03 energy without entropy= -0.997467877139E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.2710642E-03 (-0.5898781E-03)
number of electron 639.9999999 magnetization
augmentation part 48.7606421 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3237
2.3203 0.8412 1.0666 1.0666
free energy = -0.997467606074E+03 energy without entropy= -0.997467606074E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.4656606E-04 (-0.1392472E-03)
number of electron 639.9999999 magnetization
augmentation part 48.7604916 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3310
2.4533 1.1065 1.1065 0.9944 0.9944
free energy = -0.997467652640E+03 energy without entropy= -0.997467652640E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.1212019E-03 (-0.1347697E-04)
number of electron 639.9999999 magnetization
augmentation part 48.7610216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4254
2.7137 1.8474 1.1433 0.8779 0.9852 0.9852
free energy = -0.997467773842E+03 energy without entropy= -0.997467773842E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2865297E-03 (-0.1363537E-04)
number of electron 639.9999999 magnetization
augmentation part 48.7610799 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4270
2.7870 1.9495 1.3287 1.0332 1.0332 0.9288 0.9288
free energy = -0.997468060372E+03 energy without entropy= -0.997468060372E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2557429E-03 (-0.1454209E-04)
number of electron 639.9999999 magnetization
augmentation part 48.7610105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3610
2.8583 2.0464 1.0264 1.0264 1.1538 1.1538 0.8792 0.7438
free energy = -0.997468316115E+03 energy without entropy= -0.997468316115E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1880205E-03 (-0.3089919E-05)
number of electron 639.9999999 magnetization
augmentation part 48.7611483 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4640
2.9953 2.4571 1.3428 1.3428 0.9617 1.0239 1.0239 1.0141 1.0141
free energy = -0.997468504135E+03 energy without entropy= -0.997468504135E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2267902E-03 (-0.2516269E-05)
number of electron 639.9999999 magnetization
augmentation part 48.7611855 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6121
4.5355 2.6939 1.7945 1.0154 1.0154 1.2408 1.0378 1.0378 0.8747 0.8747
free energy = -0.997468730926E+03 energy without entropy= -0.997468730926E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1235177E-03 (-0.2476379E-05)
number of electron 639.9999999 magnetization
augmentation part 48.7610851 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6070
5.0823 2.7002 1.6326 1.6326 0.9664 0.9664 1.0279 1.0279 0.8344 0.9033
0.9033
free energy = -0.997468854443E+03 energy without entropy= -0.997468854443E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.6558723E-04 (-0.6622168E-06)
number of electron 639.9999999 magnetization
augmentation part 48.7611371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6062
5.2169 2.6669 1.8119 1.8119 1.2497 1.0239 0.8736 0.8736 0.9824 0.9824
0.8903 0.8903
free energy = -0.997468920031E+03 energy without entropy= -0.997468920031E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.3879178E-04 ( 0.6283720E-08)
number of electron 639.9999999 magnetization
augmentation part 48.7611257 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7755
6.3806 3.3192 2.4705 1.8388 0.9915 0.9915 0.9858 0.9858 1.1930 1.1930
0.9490 0.9490 0.8340
free energy = -0.997468958822E+03 energy without entropy= -0.997468958822E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.4926977E-04 (-0.1774522E-06)
number of electron 639.9999999 magnetization
augmentation part 48.7611173 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7546
6.6860 3.3483 2.6049 1.6180 1.4754 1.2915 0.9509 0.9509 0.9863 0.9863
0.9495 0.9495 0.8831 0.8831
free energy = -0.997469008092E+03 energy without entropy= -0.997469008092E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1190123E-04 ( 0.1079407E-06)
number of electron 639.9999999 magnetization
augmentation part 48.7611212 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7779
6.8833 3.7686 2.5358 1.8173 1.8173 0.9698 0.9698 0.9927 0.9927 1.1506
1.1506 0.9329 0.9329 0.9597 0.7941
free energy = -0.997469019993E+03 energy without entropy= -0.997469019993E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1183191E-04 ( 0.1171892E-06)
number of electron 639.9999999 magnetization
augmentation part 48.7611213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7511
6.8392 3.6732 2.6555 1.8914 1.8914 0.9550 0.9550 1.2505 1.2505 0.9947
0.9947 1.0072 1.0072 0.8400 0.9059 0.9059
free energy = -0.997469031825E+03 energy without entropy= -0.997469031825E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.5019785E-05 ( 0.1495477E-06)
number of electron 639.9999999 magnetization
augmentation part 48.7611213 magnetization
free energy = -0.997469036845E+03 energy without entropy= -0.997469036845E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -98.6929 2 -98.6929 3 -98.7533 4 -98.7533 5 -97.6233
6 -97.6233 7 -97.8594 8 -97.8594 9 -78.5103 10 -78.5103
11 -78.1312 12 -78.1312 13 -78.1694 14 -78.1694 15 -78.2783
16 -78.2783 17 -79.2171 18 -79.2171 19 -77.8474 20 -77.8474
21 -79.1015 22 -79.1015 23 -79.2421 24 -79.2421 25 -79.2043
26 -79.2043 27 -80.4425 28 -80.4425 29 -79.8433 30 -79.8433
31 -77.3060 32 -77.3060 33 -78.7096 34 -78.7096 35 -77.4202
36 -77.4202 37 -78.0652 38 -78.0652 39 -76.9408 40 -76.9408
41 -77.5836 42 -77.5836 43 -78.4203 44 -78.4203 45 -77.5144
46 -77.5144 47 -77.4871 48 -77.4871 49 -78.5306 50 -78.5306
51 -77.3911 52 -77.3911 53 -77.5823 54 -77.5823 55 -78.2271
56 -78.2271 57 -77.7885 58 -77.7885 59 -77.9259 60 -77.9259
61 -78.2005 62 -78.2005 63 -78.3577 64 -78.3577 65 -77.9851
66 -77.9851 67 -78.4337 68 -78.4337 69 -80.1028 70 -80.1028
71 -77.4303 72 -77.4303 73 -78.2271 74 -78.2271 75 -77.5994
76 -77.5994 77 -78.8689 78 -78.8689 79 -76.5835 80 -76.5835
81 -77.9593 82 -77.9593 83 -79.0149 84 -79.0149 85 -75.9386
86 -75.9386 87 -78.4615 88 -78.4615 89 -43.4523 90 -43.4523
91 -41.7534 92 -41.7534 93 -42.2266 94 -42.2266 95 -40.9332
96 -40.9332 97 -42.2297 98 -42.2297 99 -43.3784 100 -43.3784
101 -42.3567 102 -42.3567 103 -43.4433 104 -43.4433 105 -41.9033
106 -41.9033 107 -42.5705 108 -42.5705 109 -41.4771 110 -41.4771
111 -44.4346 112 -44.4346 113 -42.4717 114 -42.4717 115 -42.8017
116 -42.8017 117 -42.3695 118 -42.3695 119 -41.2283 120 -41.2283
121 -42.0364 122 -42.0364 123 -40.9320 124 -40.9320 125 -41.4677
126 -41.4677 127 -41.1893 128 -41.1893 129 -41.6577 130 -41.6577
131 -41.0318 132 -41.0318 133 -42.4576 134 -42.4576 135 -42.1511
136 -42.1511 137 -41.1720 138 -41.1720 139 -41.4594 140 -41.4594
141 -41.5420 142 -41.5420 143 -41.6475 144 -41.6475 145 -40.9435
146 -40.9435 147 -41.4445 148 -41.4445 149 -44.3959 150 -44.3959
151 -41.6080 152 -41.6080 153 -41.5104 154 -41.5104 155 -41.3257
156 -41.3257 157 -41.7217 158 -41.7217 159 -41.2567 160 -41.2567
161 -40.3982 162 -40.3982 163 -43.2342 164 -43.2342 165 -40.5252
166 -40.5252 167 -41.3742 168 -41.3742 169 -42.6460 170 -42.6460
171 -40.0420 172 -40.0420 173 -42.6242 174 -42.6242 175 -39.9438
176 -39.9438 177 -41.2773 178 -41.2773 179 -42.6387 180 -42.6387
181 -41.4731 182 -41.4731 183 -42.5850 184 -42.5850 185 -42.6017
186 -42.6017 187 -45.4888 188 -45.4888 189 -42.4734 190 -42.4734
191 -41.9372 192 -41.9372
E-fermi : -2.5209 XC(G=0): -3.5973 alpha+bet : -2.5444
Fermi energy: -2.5209313902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -26.9836 2.00000
3 -26.9537 2.00000
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5 -26.1290 2.00000
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270 -5.2509 2.00000
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275 -5.0132 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
43.316 49.752 0.009 -0.010 -0.008 0.013 -0.013 -0.010
49.752 57.147 0.011 -0.011 -0.009 0.014 -0.015 -0.012
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102360
Edisp (eV): -9.17637
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 135725.39312138152.58145************ 0.00000 -0.00000 -428.78713
Hartree146999.40580147753.47219************ 0.00000 -0.00000 -5.31433
E(xc) -2947.87972 -2937.28489 -2938.28799 0.00000 -0.00000 -1.76371
Local ************************277823.22912 -0.00000 0.00000 297.82266
n-local -1704.20065 -1698.04717 -1689.86754 0.00000 -0.00000 -6.81314
augment 447.91528 417.51060 412.09802 -0.00000 0.00000 9.27802
Kinetic 12597.73463 12132.33297 12054.91196 0.00000 0.00000 135.01113
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.52840 -12.64337 -9.66631 0.00000 -0.00000 -0.17023
-------------------------------------------------------------------------------------
Total -6.09086 -5.51149 -14.27666 0.00000 0.00000 -0.73673
in kB -2.13194 -1.92914 -4.99715 0.00000 0.00000 -0.25787
external pressure = -3.02 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.256E+01 -.681E+01 0.546E+03 0.552E+01 0.463E+01 -.542E+03 -.329E+01 0.198E+01 -.356E+01 0.230E-05 -.428E-05 -.269E-03
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0.375E+02 -.608E+01 -.546E+03 -.401E+02 0.551E+01 0.552E+03 0.262E+01 0.511E+00 -.642E+01 -.390E-04 -.311E-04 -.673E-04
0.375E+02 0.608E+01 -.546E+03 -.401E+02 -.551E+01 0.552E+03 0.262E+01 -.511E+00 -.642E+01 -.390E-04 0.311E-04 -.673E-04
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-----------------------------------------------------------------------------------------------
-.463E+01 -.190E-10 0.703E+02 0.735E-12 -.200E-12 -.298E-11 0.463E+01 0.000E+00 -.703E+02 -.220E-03 -.613E-13 -.137E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.21089 4.98529 4.27271 -0.348864 -0.211509 -0.112195
22.01134 2.22518 4.27271 -0.348864 0.211509 -0.112195
1.38957 1.41156 4.32102 -0.036946 0.127355 -0.308072
15.19002 5.79891 4.32102 -0.036946 -0.127355 -0.308072
10.83541 1.41409 8.59496 0.078212 -0.052430 -0.619950
24.63586 5.79638 8.59496 0.078212 0.052430 -0.619950
3.81318 4.99572 8.71439 0.266664 0.328623 -0.673657
17.61363 2.21475 8.71439 0.266664 -0.328623 -0.673657
2.11218 2.51584 5.06355 -0.052700 -0.213661 -0.033371
15.91263 4.69463 5.06355 -0.052700 0.213661 -0.033371
7.77476 4.95804 5.68212 -0.047344 -0.039707 -0.165707
21.57521 2.25243 5.68212 -0.047344 0.039707 -0.165707
9.61213 5.42878 4.13127 -0.008154 -0.053298 -0.018545
23.41258 1.78169 4.13127 -0.008154 0.053298 -0.018545
8.05045 3.64916 3.61030 -0.105914 0.199470 0.159487
21.85090 3.56131 3.61030 -0.105914 -0.199470 0.159487
26.11390 6.99931 3.20975 -0.056884 -0.186972 -0.177034
12.31345 0.21116 3.20975 -0.056884 0.186972 -0.177034
1.01196 3.42003 7.55050 -0.004367 -0.259691 -0.048557
14.81241 3.79044 7.55050 -0.004367 0.259691 -0.048557
26.98797 4.17943 3.47965 -0.257785 0.286192 -0.065958
13.18752 3.03104 3.47965 -0.257785 -0.286192 -0.065958
10.30589 2.30642 2.94174 0.315067 -0.145071 -0.431319
24.10634 4.90405 2.94174 0.315067 0.145071 -0.431319
4.75438 2.99842 5.61876 0.033649 -0.321718 0.399243
18.55483 4.21205 5.61876 0.033649 0.321718 0.399243
4.79710 3.39940 3.09414 0.230130 -0.380526 -0.053483
18.59755 3.81107 3.09414 0.230130 0.380526 -0.053483
2.36079 4.99572 4.10095 0.641894 0.122825 -0.527743
16.16124 2.21475 4.10095 0.641894 -0.122825 -0.527743
4.56261 6.06470 9.39359 -0.095592 -0.190995 -0.021476
18.36306 1.14577 9.39359 -0.095592 0.190995 -0.021476
7.32962 6.00905 3.53876 0.457366 0.177910 0.015514
21.13007 1.20142 3.53876 0.457366 -0.177910 0.015514
10.08393 2.47057 7.80912 0.249122 -0.334748 0.271053
23.88438 4.73990 7.80912 0.249122 0.334748 0.271053
1.83790 1.34027 2.91706 -0.123206 -0.040930 0.390703
15.63835 5.87020 2.91706 -0.123206 0.040930 0.390703
10.42284 1.33359 9.97235 -0.035650 -0.062715 0.184135
24.22329 5.87688 9.97235 -0.035650 0.062715 0.184135
4.29162 4.91090 7.24588 -0.166529 0.095995 0.474417
18.09207 2.29957 7.24588 -0.166529 -0.095995 0.474417
27.50315 1.70439 4.42841 0.299331 -0.024659 -0.065456
13.70270 5.50608 4.42841 0.299331 0.024659 -0.065456
12.33831 1.76210 8.49800 -0.368312 -0.097457 -0.109285
26.13876 5.44837 8.49800 -0.368312 0.097457 -0.109285
2.34966 5.33725 8.70481 0.175397 -0.095144 0.024261
16.15011 1.87322 8.70481 0.175397 0.095144 0.024261
1.63231 0.10298 5.02817 0.050476 0.141547 0.160627
15.43276 7.10749 5.02817 0.050476 -0.141547 0.160627
10.66785 0.09996 7.84512 0.057745 0.423933 0.286917
24.46830 7.11051 7.84512 0.057745 -0.423933 0.286917
3.98911 3.66416 9.33739 0.007857 -0.142556 0.128855
17.78956 3.54631 9.33739 0.007857 0.142556 0.128855
11.09784 3.42287 5.57297 0.249430 -0.328293 -0.043183
24.89829 3.78760 5.57297 0.249430 0.328293 -0.043183
1.81811 0.54275 7.84372 -0.057210 0.119340 -0.069876
15.61856 6.66772 7.84372 -0.057210 -0.119340 -0.069876
10.28844 0.53048 5.29560 0.121292 0.324607 -0.141507
24.08889 6.67999 5.29560 0.121292 -0.324607 -0.141507
12.85954 4.12286 9.59073 0.020417 0.324523 0.198855
26.65999 3.08761 9.59073 0.020417 -0.324523 0.198855
26.96153 5.76807 5.88750 -0.085234 -0.025759 -0.364785
13.16108 1.44240 5.88750 -0.085234 0.025759 -0.364785
12.81382 5.86775 7.25053 0.131569 -0.048714 0.081556
26.61427 1.34272 7.25053 0.131569 0.048714 0.081556
1.85873 2.28122 10.14494 -0.099541 -0.129209 0.657171
15.65918 4.92925 10.14494 -0.099541 0.129209 0.657171
5.10650 6.38217 2.71685 -0.267996 0.035400 0.179666
18.90695 0.82830 2.71685 -0.267996 -0.035400 0.179666
7.22598 6.64241 9.90006 0.068367 0.214185 0.274997
21.02643 0.56806 9.90006 0.068367 -0.214185 0.274997
7.41769 2.80314 7.19514 0.030778 0.138844 0.085558
21.21814 4.40733 7.19514 0.030778 -0.138844 0.085558
7.38860 7.14671 7.35042 -0.002683 0.116481 -0.122325
21.18905 0.06376 7.35042 -0.002683 -0.116481 -0.122325
4.71348 7.18215 5.87062 0.123688 0.295175 0.327856
18.51393 0.02832 5.87062 0.123688 -0.295175 0.327856
7.17712 3.52288 10.13785 0.156014 1.115281 -0.320881
20.97757 3.68759 10.13785 0.156014 -1.115281 -0.320881
5.08278 1.38585 8.34878 0.033567 0.239969 -0.002214
18.88323 5.82462 8.34878 0.033567 -0.239969 -0.002214
6.85642 1.37625 4.52863 -0.254767 -0.085536 0.376380
20.65687 5.83422 4.52863 -0.254767 0.085536 0.376380
9.41150 4.99299 8.89966 -0.159426 0.058986 -0.076230
23.21195 2.21748 8.89966 -0.159426 -0.058986 -0.076230
13.60740 7.02794 9.88555 0.143605 -0.307913 0.087667
27.40785 0.18253 9.88555 0.143605 0.307913 0.087667
26.64419 6.85347 2.40901 0.009528 -0.051698 0.139931
12.84374 0.35700 2.40901 0.009528 0.051698 0.139931
1.46168 3.18537 6.71252 -0.040184 0.000457 -0.001672
15.26213 4.02510 6.71252 -0.040184 -0.000457 -0.001672
26.57830 0.54035 3.67835 0.094216 0.179076 0.116339
12.77785 6.67012 3.67835 0.094216 -0.179076 0.116339
1.53173 4.16106 7.99048 -0.091223 0.022529 -0.049506
15.33218 3.04941 7.99048 -0.091223 -0.022529 -0.049506
27.10522 3.32080 3.96425 0.150644 -0.223880 0.186073
13.30477 3.88967 3.96425 0.150644 0.223880 0.186073
26.86641 3.89171 2.56292 -0.130161 0.005367 -0.091690
13.06596 3.31876 2.56292 -0.130161 -0.005367 -0.091690
9.49454 2.84335 3.12753 -0.263974 0.233929 0.149821
23.29499 4.36712 3.12753 -0.263974 -0.233929 0.149821
24.09977 5.12105 1.99183 -0.022241 0.014322 0.388865
10.29932 2.08942 1.99183 -0.022241 -0.014322 0.388865
26.69139 1.54420 6.30020 -0.018404 0.043531 -0.021709
12.89094 5.66627 6.30020 -0.018404 -0.043531 -0.021709
3.88747 2.51197 5.64883 0.032731 0.121484 -0.205384
17.68792 4.69850 5.64883 0.032731 -0.121484 -0.205384
4.62741 3.72979 6.35184 0.006341 0.146493 -0.176105
18.42786 3.48068 6.35184 0.006341 -0.146493 -0.176105
5.33108 2.74438 2.59765 -0.099823 0.562944 0.593025
19.13153 4.46609 2.59765 -0.099823 -0.562944 0.593025
4.90345 3.27158 4.14389 0.041914 -0.489175 0.023986
18.70390 3.93889 4.14389 0.041914 0.489175 0.023986
2.21315 4.11679 4.56406 -0.451440 0.032823 0.216205
16.01360 3.09368 4.56406 -0.451440 -0.032823 0.216205
7.45236 2.14821 4.39148 0.035699 0.372392 -0.145935
21.25281 5.06226 4.39148 0.035699 -0.372392 -0.145935
10.70687 3.17383 6.46688 -0.030909 0.043108 -0.063797
24.50732 4.03664 6.46688 -0.030909 -0.043108 -0.063797
10.59511 4.15809 5.17615 -0.187408 0.219959 -0.061451
24.39556 3.05238 5.17615 -0.187408 -0.219959 -0.061451
2.04159 6.88119 8.28368 -0.064792 0.013634 -0.046240
15.84204 0.32928 8.28368 -0.064792 -0.013634 -0.046240
10.08709 6.87738 4.85881 -0.088189 -0.046030 -0.005646
23.88754 0.33309 4.85881 -0.088189 0.046030 -0.005646
12.62172 3.27208 9.12556 0.053898 -0.257966 -0.117074
26.42217 3.93839 9.12556 0.053898 0.257966 -0.117074
1.87278 0.37359 6.87980 -0.013884 0.060304 0.031629
15.67323 6.83688 6.87980 -0.013884 -0.060304 0.031629
10.29333 0.38487 6.28959 0.046519 -0.100481 -0.046872
24.09378 6.82560 6.28959 0.046519 0.100481 -0.046872
12.72973 3.95200 10.53436 -0.059441 -0.024709 -0.009032
26.53018 3.25847 10.53436 -0.059441 0.024709 -0.009032
0.08374 6.41675 5.77566 -0.015817 0.056074 0.048483
13.88419 0.79372 5.77566 -0.015817 -0.056074 0.048483
11.98425 6.39364 7.42937 0.025429 0.033885 -0.005062
25.78470 0.81683 7.42937 0.025429 -0.033885 -0.005062
2.66318 2.84516 9.96172 -0.004568 0.054652 -0.123486
16.46363 4.36531 9.96172 -0.004568 -0.054652 -0.123486
12.94881 1.53562 6.85092 0.016593 0.051903 0.282934
26.74926 5.67485 6.85092 0.016593 -0.051903 0.282934
6.13590 6.16272 3.22139 0.303534 -0.222241 -0.331854
19.93635 1.04775 3.22139 0.303534 0.222241 -0.331854
6.42839 6.07716 9.98511 0.004888 -0.019574 -0.039512
20.22884 1.13331 9.98511 0.004888 0.019574 -0.039512
8.31832 2.53812 7.52624 0.090134 0.028527 -0.131547
22.11877 4.67235 7.52624 0.090134 -0.028527 -0.131547
5.00903 0.11937 2.54711 -0.002148 0.034371 0.083529
18.80948 7.09110 2.54711 -0.002148 -0.034371 0.083529
7.16617 0.10209 10.60396 0.076234 -0.124103 -0.214840
20.96662 7.10838 10.60396 0.076234 0.124103 -0.214840
7.53805 3.68504 6.74864 0.047675 -0.238186 -0.014918
21.33850 3.52543 6.74864 0.047675 0.238186 -0.014918
7.65440 6.34824 6.84919 0.058610 -0.089733 0.100252
21.45485 0.86223 6.84919 0.058610 0.089733 0.100252
4.54620 6.34506 6.40029 -0.026626 -0.168538 0.193936
18.34665 0.86541 6.40029 -0.026626 0.168538 0.193936
6.95818 2.68851 10.52818 -0.348392 -1.144141 0.416821
20.75863 4.52196 10.52818 -0.348392 1.144141 0.416821
7.43836 6.94854 8.34414 -0.081713 0.003558 -0.042724
21.23881 0.26193 8.34414 -0.081713 -0.003558 -0.042724
4.70251 6.94521 4.93831 0.074176 -0.087013 -0.386767
18.50296 0.26526 4.93831 0.074176 0.087013 -0.386767
7.22169 3.35595 9.17736 0.045599 0.027447 0.022651
21.02214 3.85452 9.17736 0.045599 -0.027447 0.022651
4.79956 0.56007 8.81095 -0.053782 -0.030827 -0.043909
18.60001 6.65040 8.81095 -0.053782 0.030827 -0.043909
7.39425 0.58329 4.33787 0.073747 -0.339581 -0.152795
21.19470 6.62718 4.33787 0.073747 0.339581 -0.152795
9.91028 4.19805 8.64718 0.083629 -0.156195 -0.008746
23.71073 3.01242 8.64718 0.083629 0.156195 -0.008746
2.09997 5.86346 4.55200 -0.409082 -0.141008 0.145579
15.90042 1.34701 4.55200 -0.409082 0.141008 0.145579
9.96538 5.75763 8.65693 0.001080 0.114421 -0.036460
23.76583 1.45284 8.65693 0.001080 -0.114421 -0.036460
4.71158 2.19527 8.79118 0.018085 -0.140197 -0.129845
18.51203 5.01520 8.79118 0.018085 0.140197 -0.129845
13.06103 6.84928 10.66507 -0.196333 0.043076 -0.001257
26.86148 0.36119 10.66507 -0.196333 -0.043076 -0.001257
13.14991 0.56321 9.40422 -0.033406 0.225830 -0.145534
26.95036 6.64726 9.40422 -0.033406 -0.225830 -0.145534
15.63006 5.12616 11.10259 0.096596 -0.084446 -0.555012
1.82961 2.08431 11.10259 0.096596 0.084446 -0.555012
11.69023 1.78295 4.48904 -0.001645 0.106667 -0.059240
25.49068 5.42752 4.48904 -0.001645 -0.106667 -0.059240
3.81015 5.00928 2.87126 -0.029451 0.069980 0.254396
17.61060 2.20119 2.87126 -0.029451 -0.069980 0.254396
6.14725 1.32888 6.62691 -0.077689 -0.016729 -0.053134
19.94770 5.88159 6.62691 -0.077689 0.016729 -0.053134
14.22081 5.40074 8.69165 0.048691 0.012866 -0.067810
0.42036 1.80973 8.69165 0.048691 -0.012866 -0.067810
-----------------------------------------------------------------------------------
total drift: 0.000374 -0.000000 0.002566
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1006.6454070049 eV
energy without entropy= -1006.6454070049 energy(sigma->0) = -1006.64540700
d Force = 0.1478850E+00[-0.169E-01, 0.313E+00] d Energy = 0.1498324E+00-0.195E-02
d Force =-0.1099541E+03[-0.110E+03,-0.110E+03] d Ewald =-0.1099499E+03-0.422E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1708426E+00 (-0.2287602E+01)
number of electron 639.9999990 magnetization
augmentation part 48.7790428 magnetization
free energy = -0.997639874398E+03 energy without entropy= -0.997639874398E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4471439E-01 (-0.5468861E-01)
number of electron 639.9999990 magnetization
augmentation part 48.7718764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0208
1.0208
free energy = -0.997684588790E+03 energy without entropy= -0.997684588790E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.4212734E-02 (-0.1429296E-02)
number of electron 639.9999990 magnetization
augmentation part 48.7753582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3250
1.0641 1.5859
free energy = -0.997680376055E+03 energy without entropy= -0.997680376055E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1133392E-02 (-0.6989755E-03)
number of electron 639.9999990 magnetization
augmentation part 48.7771339 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3699
2.0658 1.0219 1.0219
free energy = -0.997679242664E+03 energy without entropy= -0.997679242664E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) : 0.8052486E-04 (-0.1276853E-03)
number of electron 639.9999990 magnetization
augmentation part 48.7765169 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3616
2.4603 1.0922 1.0922 0.8017
free energy = -0.997679162139E+03 energy without entropy= -0.997679162139E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.9151908E-04 (-0.2906037E-04)
number of electron 639.9999990 magnetization
augmentation part 48.7761042 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4101
2.5977 1.3865 1.1436 0.9613 0.9613
free energy = -0.997679253658E+03 energy without entropy= -0.997679253658E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1335616E-03 (-0.5086647E-05)
number of electron 639.9999990 magnetization
augmentation part 48.7761847 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4454
2.7745 1.9170 1.1344 0.8642 0.9912 0.9912
free energy = -0.997679387219E+03 energy without entropy= -0.997679387219E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1386069E-03 (-0.2779827E-05)
number of electron 639.9999990 magnetization
augmentation part 48.7761728 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4154
2.8925 2.1204 1.0007 1.0007 1.0023 1.0023 0.8887
free energy = -0.997679525826E+03 energy without entropy= -0.997679525826E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1286614E-03 (-0.1553264E-05)
number of electron 639.9999990 magnetization
augmentation part 48.7762457 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5039
3.0219 2.4410 1.3712 1.3712 0.9911 0.9911 0.9219 0.9219
free energy = -0.997679654488E+03 energy without entropy= -0.997679654488E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1210968E-03 (-0.9523185E-06)
number of electron 639.9999990 magnetization
augmentation part 48.7762715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6045
3.9489 2.5698 1.6535 1.3678 1.0274 1.0274 0.8690 0.9882 0.9882
free energy = -0.997679775585E+03 energy without entropy= -0.997679775585E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.9447853E-04 (-0.7346248E-06)
number of electron 639.9999990 magnetization
augmentation part 48.7763105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6708
4.5412 2.6561 2.0677 1.3244 1.3244 1.0006 1.0006 0.9433 0.9249 0.9249
free energy = -0.997679870063E+03 energy without entropy= -0.997679870063E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.5272029E-04 (-0.4381435E-06)
number of electron 639.9999990 magnetization
augmentation part 48.7763211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5966
4.8904 2.5805 2.1846 1.4652 1.2859 0.9976 0.9976 0.8960 0.9394 0.9394
0.3855
free energy = -0.997679922783E+03 energy without entropy= -0.997679922783E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1293475E-04 ( 0.5203694E-07)
number of electron 639.9999990 magnetization
augmentation part 48.7763178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6680
5.0011 2.8291 2.3760 1.4601 1.4601 0.9539 0.9141 0.9141 0.9889 0.9889
1.0649 1.0649
free energy = -0.997679935718E+03 energy without entropy= -0.997679935718E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.1924517E-04 ( 0.5877962E-07)
number of electron 639.9999990 magnetization
augmentation part 48.7763148 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7682
6.4671 2.8368 2.5610 1.7209 1.7209 1.0401 1.0401 0.9938 0.9938 1.0913
0.9195 0.9195 0.6814
free energy = -0.997679954963E+03 energy without entropy= -0.997679954963E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1011774E-04 ( 0.9353941E-07)
number of electron 639.9999990 magnetization
augmentation part 48.7763226 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7667
6.7034 2.8425 2.6077 1.9366 1.4995 1.1822 1.1822 1.2322 0.9947 0.9947
0.9385 0.9385 0.8409 0.8409
free energy = -0.997679965081E+03 energy without entropy= -0.997679965081E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.4625530E-05 ( 0.1393484E-06)
number of electron 639.9999990 magnetization
augmentation part 48.7763226 magnetization
free energy = -0.997679969707E+03 energy without entropy= -0.997679969707E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -98.7609 2 -98.7609 3 -98.7316 4 -98.7316 5 -97.6378
6 -97.6378 7 -97.8682 8 -97.8682 9 -78.4897 10 -78.4897
11 -78.1965 12 -78.1965 13 -78.1958 14 -78.1958 15 -78.3750
16 -78.3750 17 -79.2159 18 -79.2159 19 -77.8599 20 -77.8599
21 -79.1177 22 -79.1177 23 -79.2696 24 -79.2696 25 -79.2334
26 -79.2334 27 -80.4208 28 -80.4208 29 -79.9057 30 -79.9057
31 -77.3176 32 -77.3176 33 -78.8206 34 -78.8206 35 -77.4466
36 -77.4466 37 -78.0637 38 -78.0637 39 -76.9140 40 -76.9140
41 -77.6437 42 -77.6437 43 -78.4042 44 -78.4042 45 -77.5526
46 -77.5526 47 -77.4934 48 -77.4934 49 -78.4933 50 -78.4933
51 -77.4200 52 -77.4200 53 -77.5469 54 -77.5469 55 -78.2557
56 -78.2557 57 -77.7876 58 -77.7876 59 -77.9454 60 -77.9454
61 -78.2129 62 -78.2129 63 -78.3606 64 -78.3606 65 -77.9985
66 -77.9985 67 -78.4157 68 -78.4157 69 -79.9650 70 -79.9650
71 -77.4739 72 -77.4739 73 -78.2319 74 -78.2319 75 -77.6191
76 -77.6191 77 -78.8925 78 -78.8925 79 -76.6163 80 -76.6163
81 -77.9579 82 -77.9579 83 -79.0546 84 -79.0546 85 -75.9847
86 -75.9847 87 -78.4734 88 -78.4734 89 -43.4600 90 -43.4600
91 -41.7747 92 -41.7747 93 -42.1874 94 -42.1874 95 -40.9369
96 -40.9369 97 -42.2100 98 -42.2100 99 -43.3759 100 -43.3759
101 -42.3473 102 -42.3473 103 -43.5250 104 -43.5250 105 -41.9070
106 -41.9070 107 -42.6210 108 -42.6210 109 -41.5302 110 -41.5302
111 -44.4740 112 -44.4740 113 -42.4862 114 -42.4862 115 -42.9096
116 -42.9096 117 -42.3926 118 -42.3926 119 -41.2611 120 -41.2611
121 -42.0449 122 -42.0449 123 -40.9338 124 -40.9338 125 -41.4946
126 -41.4946 127 -41.1922 128 -41.1922 129 -41.6547 130 -41.6547
131 -41.0460 132 -41.0460 133 -42.4742 134 -42.4742 135 -42.1646
136 -42.1646 137 -41.1805 138 -41.1805 139 -41.3994 140 -41.3994
141 -41.5143 142 -41.5143 143 -41.5932 144 -41.5932 145 -40.9878
146 -40.9878 147 -41.4473 148 -41.4473 149 -44.2579 150 -44.2579
151 -41.6882 152 -41.6882 153 -41.5413 154 -41.5413 155 -41.3542
156 -41.3542 157 -41.7535 158 -41.7535 159 -41.0678 160 -41.0678
161 -40.4100 162 -40.4100 163 -43.1904 164 -43.1904 165 -40.6821
166 -40.6821 167 -41.3669 168 -41.3669 169 -42.6739 170 -42.6739
171 -40.0635 172 -40.0635 173 -42.7414 174 -42.7414 175 -39.9755
176 -39.9755 177 -41.2940 178 -41.2940 179 -42.6389 180 -42.6389
181 -41.4852 182 -41.4852 183 -42.6478 184 -42.6478 185 -42.6182
186 -42.6182 187 -45.4760 188 -45.4760 189 -42.4895 190 -42.4895
191 -41.9410 192 -41.9410
E-fermi : -2.5436 XC(G=0): -3.5930 alpha+bet : -2.5444
Fermi energy: -2.5436456655
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.0781 2.00000
2 -27.0781 2.00000
3 -26.9564 2.00000
4 -26.9564 2.00000
5 -26.1543 2.00000
6 -26.1543 2.00000
7 -25.9386 2.00000
8 -25.9386 2.00000
9 -24.8994 2.00000
10 -24.8994 2.00000
11 -24.3608 2.00000
12 -24.3607 2.00000
13 -24.3106 2.00000
14 -24.3104 2.00000
15 -24.0119 2.00000
16 -24.0118 2.00000
17 -23.8866 2.00000
18 -23.8858 2.00000
19 -23.8029 2.00000
20 -23.8028 2.00000
21 -23.7802 2.00000
22 -23.7786 2.00000
23 -23.6755 2.00000
24 -23.6747 2.00000
25 -23.5322 2.00000
26 -23.5322 2.00000
27 -23.2110 2.00000
28 -23.2109 2.00000
29 -23.0987 2.00000
30 -23.0973 2.00000
31 -23.0680 2.00000
32 -23.0660 2.00000
33 -23.0391 2.00000
34 -23.0381 2.00000
35 -23.0242 2.00000
36 -23.0231 2.00000
37 -22.9502 2.00000
38 -22.9492 2.00000
39 -22.9150 2.00000
40 -22.9145 2.00000
41 -22.8688 2.00000
42 -22.8684 2.00000
43 -22.8118 2.00000
44 -22.8104 2.00000
45 -22.7923 2.00000
46 -22.7914 2.00000
47 -22.7544 2.00000
48 -22.7543 2.00000
49 -22.7014 2.00000
50 -22.7010 2.00000
51 -22.6690 2.00000
52 -22.6690 2.00000
53 -22.5899 2.00000
54 -22.5868 2.00000
55 -22.5368 2.00000
56 -22.5331 2.00000
57 -22.4863 2.00000
58 -22.4850 2.00000
59 -22.4070 2.00000
60 -22.4070 2.00000
61 -22.3860 2.00000
62 -22.3859 2.00000
63 -22.1126 2.00000
64 -22.1126 2.00000
65 -21.9339 2.00000
66 -21.9336 2.00000
67 -21.8493 2.00000
68 -21.8487 2.00000
69 -21.8321 2.00000
70 -21.8318 2.00000
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72 -21.8091 2.00000
73 -21.7458 2.00000
74 -21.7458 2.00000
75 -21.6715 2.00000
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77 -21.4373 2.00000
78 -21.4373 2.00000
79 -20.7257 2.00000
80 -20.7257 2.00000
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84 -13.2265 2.00000
85 -13.1324 2.00000
86 -13.1316 2.00000
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88 -12.9438 2.00000
89 -12.5292 2.00000
90 -12.5285 2.00000
91 -12.3262 2.00000
92 -12.3255 2.00000
93 -12.2077 2.00000
94 -12.2062 2.00000
95 -11.8512 2.00000
96 -11.8467 2.00000
97 -11.7314 2.00000
98 -11.7259 2.00000
99 -11.7251 2.00000
100 -11.7208 2.00000
101 -11.5854 2.00000
102 -11.5849 2.00000
103 -11.5197 2.00000
104 -11.5190 2.00000
105 -11.4819 2.00000
106 -11.4727 2.00000
107 -11.2781 2.00000
108 -11.2759 2.00000
109 -11.1880 2.00000
110 -11.1698 2.00000
111 -11.1216 2.00000
112 -11.1200 2.00000
113 -11.1033 2.00000
114 -11.0976 2.00000
115 -11.0762 2.00000
116 -11.0652 2.00000
117 -10.9703 2.00000
118 -10.9653 2.00000
119 -10.9624 2.00000
120 -10.9549 2.00000
121 -10.9109 2.00000
122 -10.9019 2.00000
123 -10.7574 2.00000
124 -10.7540 2.00000
125 -10.7104 2.00000
126 -10.7029 2.00000
127 -10.5573 2.00000
128 -10.5493 2.00000
129 -10.4812 2.00000
130 -10.4805 2.00000
131 -10.4335 2.00000
132 -10.4324 2.00000
133 -10.3042 2.00000
134 -10.2899 2.00000
135 -10.2314 2.00000
136 -10.2208 2.00000
137 -10.0622 2.00000
138 -10.0590 2.00000
139 -10.0048 2.00000
140 -10.0016 2.00000
141 -9.8617 2.00000
142 -9.8575 2.00000
143 -9.8548 2.00000
144 -9.8503 2.00000
145 -9.7245 2.00000
146 -9.7186 2.00000
147 -9.4751 2.00000
148 -9.4616 2.00000
149 -9.4112 2.00000
150 -9.3986 2.00000
151 -9.3504 2.00000
152 -9.3442 2.00000
153 -9.3136 2.00000
154 -9.3062 2.00000
155 -9.2236 2.00000
156 -9.1964 2.00000
157 -9.1507 2.00000
158 -9.1363 2.00000
159 -9.0809 2.00000
160 -9.0765 2.00000
161 -8.9626 2.00000
162 -8.9585 2.00000
163 -8.8972 2.00000
164 -8.8882 2.00000
165 -8.8448 2.00000
166 -8.8399 2.00000
167 -8.7735 2.00000
168 -8.7619 2.00000
169 -8.6606 2.00000
170 -8.6595 2.00000
171 -8.6397 2.00000
172 -8.6345 2.00000
173 -8.4975 2.00000
174 -8.4937 2.00000
175 -8.4602 2.00000
176 -8.4598 2.00000
177 -8.3998 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
43.338 49.778 0.009 -0.011 -0.009 0.012 -0.014 -0.013
49.778 57.177 0.010 -0.012 -0.011 0.014 -0.017 -0.015
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0.012 0.014 11.953 0.001 0.002 16.209 0.002 0.003
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total augmentation occupancy for first ion, spin component: 1
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0.082 -0.060 -4.876 -0.198 -0.244 2.615 0.123 0.154
-0.509 0.405 -0.198 -5.189 0.369 0.123 2.805 -0.227
-0.588 0.477 -0.243 0.369 -5.071 0.154 -0.227 2.737
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102390
Edisp (eV): -9.17498
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 135770.83408138193.53539************ 0.00000 0.00000 -431.76942
Hartree147032.63462147786.21001************ 0.00000 -0.00000 -2.55303
E(xc) -2948.15246 -2937.58674 -2938.61361 -0.00000 -0.00000 -1.76415
Local ************************277867.38445 0.00000 -0.00000 296.36071
n-local -1704.63848 -1698.25568 -1690.51483 -0.00000 0.00000 -6.97929
augment 447.98014 417.63975 412.28853 -0.00000 -0.00000 9.41573
Kinetic 12598.42762 12133.52933 12058.24674 0.00000 -0.00000 136.94659
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.55454 -12.68252 -9.67992 0.00000 -0.00000 -0.18916
-------------------------------------------------------------------------------------
Total -5.34083 -5.95118 -11.81830 0.00000 0.00000 -0.53202
in kB -1.86941 -2.08305 -4.13667 0.00000 0.00000 -0.18622
external pressure = -2.70 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.183E+01 -.165E-09 0.666E+02 -.112E-11 0.379E-12 0.716E-11 0.183E+01 0.000E+00 -.666E+02 -.174E-03 0.374E-12 -.596E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.20441 4.98083 4.26962 -0.155873 -0.060825 -0.071049
22.00486 2.22964 4.26962 -0.155873 0.060825 -0.071049
1.39334 1.41103 4.31430 -0.079307 0.080066 -0.178413
15.19379 5.79944 4.31430 -0.079307 -0.080066 -0.178413
10.83969 1.41400 8.58938 -0.062634 -0.077812 -0.221433
24.64014 5.79647 8.58938 -0.062634 0.077812 -0.221433
3.81346 4.99643 8.70693 0.200077 0.076491 -0.397475
17.61391 2.21404 8.70693 0.200077 -0.076491 -0.397475
2.11187 2.51326 5.05902 0.000779 -0.110117 -0.027782
15.91232 4.69721 5.05902 0.000779 0.110117 -0.027782
7.76800 4.95506 5.67661 -0.083185 -0.035208 -0.120253
21.56845 2.25541 5.67661 -0.083185 0.035208 -0.120253
9.60264 5.43322 4.12508 -0.018516 -0.122284 0.014646
23.40309 1.77725 4.12508 -0.018516 0.122284 0.014646
8.04642 3.64774 3.60921 -0.133428 0.096323 0.086681
21.84687 3.56273 3.60921 -0.133428 -0.096323 0.086681
26.11451 6.99860 3.20840 -0.041573 -0.106321 -0.097279
12.31406 0.21187 3.20840 -0.041573 0.106321 -0.097279
1.01260 3.41595 7.55202 0.004208 -0.209447 -0.036642
14.81305 3.79452 7.55202 0.004208 0.209447 -0.036642
26.98432 4.18033 3.47829 -0.235245 0.181063 -0.065574
13.18387 3.03014 3.47829 -0.235245 -0.181063 -0.065574
10.30900 2.31228 2.93975 0.145972 0.018904 -0.160277
24.10945 4.89819 2.93975 0.145972 -0.018904 -0.160277
4.75629 2.99641 5.62429 0.125345 -0.299875 0.318541
18.55674 4.21406 5.62429 0.125345 0.299875 0.318541
4.79787 3.38551 3.10626 0.022206 -0.100126 -0.016310
18.59832 3.82496 3.10626 0.022206 0.100126 -0.016310
2.35478 4.99792 4.10624 0.696895 0.052066 -0.664802
16.15523 2.21255 4.10624 0.696895 -0.052066 -0.664802
4.55956 6.06159 9.39095 -0.027139 -0.109512 -0.013836
18.36001 1.14888 9.39095 -0.027139 0.109512 -0.013836
7.33045 6.01014 3.53460 0.443258 0.216867 -0.027294
21.13090 1.20033 3.53460 0.443258 -0.216867 -0.027294
10.08975 2.46740 7.80703 0.141938 -0.202382 0.211510
23.89020 4.74307 7.80703 0.141938 0.202382 0.211510
1.84059 1.33799 2.91217 -0.094980 -0.051199 0.333910
15.64104 5.87248 2.91217 -0.094980 0.051199 0.333910
10.42193 1.32888 9.97076 0.086772 -0.021026 -0.079171
24.22238 5.88159 9.97076 0.086772 0.021026 -0.079171
4.29162 4.90927 7.24514 -0.104708 0.123564 0.319656
18.09207 2.30120 7.24514 -0.104708 -0.123564 0.319656
27.50691 1.70241 4.42100 0.226423 0.010944 -0.078532
13.70646 5.50806 4.42100 0.226423 -0.010944 -0.078532
12.33790 1.76255 8.49004 -0.221633 -0.058234 -0.049838
26.13835 5.44792 8.49004 -0.221633 0.058234 -0.049838
2.35096 5.33591 8.69758 0.102053 -0.060027 0.000142
16.15141 1.87456 8.69758 0.102053 0.060027 0.000142
1.63588 0.10796 5.02951 0.049760 0.081051 0.127050
15.43633 7.10251 5.02951 0.049760 -0.081051 0.127050
10.67410 0.10381 7.84280 0.016717 0.235233 0.195743
24.47455 7.10666 7.84280 0.016717 -0.235233 0.195743
3.98539 3.66223 9.33578 0.003391 -0.011644 0.041220
17.78584 3.54824 9.33578 0.003391 0.011644 0.041220
11.09855 3.42146 5.57259 0.153527 -0.189499 -0.099851
24.89900 3.78901 5.57259 0.153527 0.189499 -0.099851
1.81699 0.54353 7.84443 -0.048508 0.089506 -0.047009
15.61744 6.66694 7.84443 -0.048508 -0.089506 -0.047009
10.28762 0.53256 5.29427 0.112557 0.268540 -0.098177
24.08807 6.67791 5.29427 0.112557 -0.268540 -0.098177
12.85940 4.12114 9.59267 0.006699 0.275413 0.134117
26.65985 3.08933 9.59267 0.006699 -0.275413 0.134117
26.96019 5.76625 5.88749 -0.095819 -0.036728 -0.260771
13.15974 1.44422 5.88749 -0.095819 0.036728 -0.260771
12.81684 5.86991 7.25302 0.082069 -0.042261 0.008287
26.61729 1.34056 7.25302 0.082069 0.042261 0.008287
1.85778 2.28411 10.14865 -0.025334 -0.018745 0.316418
15.65823 4.92636 10.14865 -0.025334 0.018745 0.316418
5.11315 6.38404 2.71110 -0.308032 0.100843 0.170539
18.91360 0.82643 2.71110 -0.308032 -0.100843 0.170539
7.22213 6.65102 9.89552 0.097890 0.098227 0.161799
21.02258 0.55945 9.89552 0.097890 -0.098227 0.161799
7.42149 2.80298 7.19475 0.045798 0.087386 0.087725
21.22194 4.40749 7.19475 0.045798 -0.087386 0.087725
7.38992 7.14625 7.35116 0.008184 0.074548 -0.138822
21.19037 0.06422 7.35116 0.008184 -0.074548 -0.138822
4.71372 7.18316 5.87903 0.113126 0.215839 0.071313
18.51417 0.02731 5.87903 0.113126 -0.215839 0.071313
7.17165 3.52531 10.13507 -0.069159 0.448501 0.571030
20.97210 3.68516 10.13507 -0.069159 -0.448501 0.571030
5.07949 1.38864 8.34597 0.059763 0.082103 -0.000675
18.87994 5.82183 8.34597 0.059763 -0.082103 -0.000675
6.85403 1.37477 4.52957 -0.155632 -0.068721 0.339941
20.65448 5.83570 4.52957 -0.155632 0.068721 0.339941
9.40779 4.99368 8.89239 -0.091228 0.023532 -0.118788
23.20824 2.21679 8.89239 -0.091228 -0.023532 -0.118788
13.60396 7.02760 9.88660 0.115399 -0.270499 0.080674
27.40441 0.18287 9.88660 0.115399 0.270499 0.080674
26.64955 6.85382 2.41157 0.034295 -0.052622 0.106804
12.84910 0.35665 2.41157 0.034295 0.052622 0.106804
1.46268 3.18753 6.71327 -0.041023 -0.032471 -0.022555
15.26313 4.02294 6.71327 -0.041023 0.032471 -0.022555
26.57679 0.54239 3.68148 0.067115 0.107266 0.060043
12.77634 6.66808 3.68148 0.067115 -0.107266 0.060043
1.52948 4.16101 7.98989 -0.096816 0.008882 -0.042807
15.32993 3.04946 7.98989 -0.096816 -0.008882 -0.042807
27.10893 3.32143 3.96636 0.134105 -0.151615 0.120510
13.30848 3.88904 3.96636 0.134105 0.151615 0.120510
26.85907 3.88943 2.56181 -0.120491 0.013684 -0.032045
13.05862 3.32104 2.56181 -0.120491 -0.013684 -0.032045
9.49254 2.84783 3.13166 -0.100495 0.122179 0.098836
23.29299 4.36264 3.13166 -0.100495 -0.122179 0.098836
24.09434 5.12197 1.99648 -0.025265 0.068811 0.154820
10.29389 2.08850 1.99648 -0.025265 -0.068811 0.154820
26.68746 1.54468 6.30172 0.006876 0.046241 0.028053
12.88701 5.66579 6.30172 0.006876 -0.046241 0.028053
3.88919 2.51505 5.64314 -0.071040 0.072093 -0.144235
17.68964 4.69542 5.64314 -0.071040 -0.072093 -0.144235
4.62773 3.73782 6.34382 -0.009043 0.103510 -0.106940
18.42818 3.47265 6.34382 -0.009043 -0.103510 -0.106940
5.34410 2.74862 2.61076 0.036176 0.380499 0.436466
19.14455 4.46185 2.61076 0.036176 -0.380499 0.436466
4.90269 3.25341 4.15200 0.066753 -0.449290 0.074890
18.70314 3.95706 4.15200 0.066753 0.449290 0.074890
2.19932 4.12688 4.56763 -0.463623 -0.177892 0.280373
15.99977 3.08359 4.56763 -0.463623 0.177892 0.280373
7.44926 2.14970 4.39020 -0.019988 0.283735 -0.126464
21.24971 5.06077 4.39020 -0.019988 -0.283735 -0.126464
10.70548 3.17808 6.46626 -0.003332 -0.010336 -0.044194
24.50593 4.03239 6.46626 -0.003332 0.010336 -0.044194
10.59156 4.15881 5.17980 -0.108047 0.140995 -0.052753
24.39201 3.05166 5.17980 -0.108047 -0.140995 -0.052753
2.04074 6.88083 8.28236 -0.065940 0.026202 -0.039240
15.84119 0.32964 8.28236 -0.065940 -0.026202 -0.039240
10.08374 6.87728 4.86377 -0.085856 -0.031417 -0.060864
23.88419 0.33319 4.86377 -0.085856 0.031417 -0.060864
12.62382 3.26926 9.12502 0.066224 -0.200864 -0.081310
26.42427 3.94121 9.12502 0.066224 0.200864 -0.081310
1.87345 0.37374 6.88098 -0.020729 0.079659 0.004209
15.67390 6.83673 6.88098 -0.020729 -0.079659 0.004209
10.29422 0.38036 6.28791 0.063427 -0.035073 -0.061163
24.09467 6.83011 6.28791 0.063427 0.035073 -0.061163
12.72596 3.95119 10.53550 -0.060730 -0.033963 0.012586
26.52641 3.25928 10.53550 -0.060730 0.033963 0.012586
0.08010 6.41716 5.77992 0.006878 0.083665 0.019998
13.88055 0.79331 5.77992 0.006878 -0.083665 0.019998
11.98439 6.39299 7.43051 0.055497 0.028296 0.011847
25.78484 0.81748 7.43051 0.055497 -0.028296 0.011847
2.66391 2.84838 9.95668 -0.070731 0.007022 -0.095690
16.46436 4.36209 9.95668 -0.070731 -0.007022 -0.095690
12.94962 1.53561 6.85441 0.004152 0.063342 0.174957
26.75007 5.67486 6.85441 0.004152 -0.063342 0.174957
6.16587 6.16057 3.21349 0.198934 -0.252594 -0.299311
19.96632 1.04990 3.21349 0.198934 0.252594 -0.299311
6.43332 6.07484 9.98590 -0.000674 -0.000679 -0.017295
20.23377 1.13563 9.98590 -0.000674 0.000679 -0.017295
8.32358 2.54012 7.52548 0.052357 0.025771 -0.137162
22.12403 4.67035 7.52548 0.052357 -0.025771 -0.137162
5.01026 0.12526 2.55349 -0.012898 -0.089842 0.088371
18.81071 7.08521 2.55349 -0.012898 0.089842 0.088371
7.17026 0.10581 10.60039 0.051418 -0.043063 -0.106157
20.97071 7.10466 10.60039 0.051418 0.043063 -0.106157
7.54065 3.68335 6.74720 0.041398 -0.222302 -0.015000
21.34110 3.52712 6.74720 0.041398 0.222302 -0.015000
7.65694 6.34495 6.85459 0.046483 -0.055420 0.102699
21.45739 0.86552 6.85459 0.046483 0.055420 0.102699
4.54810 6.34422 6.40632 -0.027309 -0.158196 0.190928
18.34855 0.86625 6.40632 -0.027309 0.158196 0.190928
6.95184 2.67575 10.53065 -0.142037 -0.360235 0.030796
20.75229 4.53472 10.53065 -0.142037 0.360235 0.030796
7.43586 6.94825 8.34573 -0.081821 0.027819 -0.046384
21.23631 0.26222 8.34573 -0.081821 -0.027819 -0.046384
4.70511 6.94494 4.94218 0.077754 -0.027900 -0.173968
18.50556 0.26553 4.94218 0.077754 0.027900 -0.173968
7.22418 3.36148 9.18498 0.070357 -0.080901 -0.483298
21.02463 3.84899 9.18498 0.070357 0.080901 -0.483298
4.79902 0.56219 8.81103 -0.030709 0.007955 -0.080142
18.59947 6.64828 8.81103 -0.030709 -0.007955 -0.080142
7.39354 0.58174 4.33594 0.037204 -0.268097 -0.134234
21.19399 6.62873 4.33594 0.037204 0.268097 -0.134234
9.91270 4.19739 8.64954 0.038678 -0.084878 0.013474
23.71315 3.01308 8.64954 0.038678 0.084878 0.013474
2.08548 5.85383 4.55555 -0.451803 0.125974 0.236286
15.88593 1.35664 4.55555 -0.451803 -0.125974 0.236286
9.96604 5.75876 8.65717 -0.025228 0.080062 -0.023710
23.76649 1.45171 8.65717 -0.025228 -0.080062 -0.023710
4.71032 2.19358 8.79259 -0.016169 -0.032457 -0.104266
18.51077 5.01689 8.79259 -0.016169 0.032457 -0.104266
13.05123 6.85229 10.66310 -0.183146 0.051318 -0.026693
26.85168 0.35818 10.66310 -0.183146 -0.051318 -0.026693
13.15362 0.56567 9.40105 -0.019460 0.181200 -0.113666
26.95407 6.64480 9.40105 -0.019460 -0.181200 -0.113666
15.63646 5.12582 11.09929 0.090506 -0.025816 -0.250974
1.83601 2.08465 11.09929 0.090506 0.025816 -0.250974
11.69297 1.78484 4.47970 -0.015835 0.088389 0.006375
25.49342 5.42563 4.47970 -0.015835 -0.088389 0.006375
3.81479 5.01244 2.89256 0.110883 0.037714 0.202269
17.61524 2.19803 2.89256 0.110883 -0.037714 0.202269
6.14588 1.32564 6.62297 -0.051879 0.032974 0.010219
19.94633 5.88483 6.62297 -0.051879 -0.032974 0.010219
14.22186 5.40058 8.69532 0.055777 0.016664 -0.064178
0.42141 1.80989 8.69532 0.055777 -0.016664 -0.064178
-----------------------------------------------------------------------------------
total drift: 0.001028 -0.000000 0.001715
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1006.8549545779 eV
energy without entropy= -1006.8549545779 energy(sigma->0) = -1006.85495458
d Force = 0.2097224E+00[ 0.150E+00, 0.270E+00] d Energy = 0.2095476E+00 0.175E-03
d Force =-0.5949585E+02[-0.595E+02,-0.595E+02] d Ewald =-0.5949636E+02 0.517E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.209548 1 .order -0.209722 -0.269783 -0.149662
(g-gl).g = 0.132E+01 g.g = 0.134E+01 gl.gl = 0.109E+01
g(Force) = 0.134E+01 g(Stress)= 0.000E+00 ortho =-0.364E-01
gamma = 1.21023
trial = 0.20867
opt step = 0.46867 (harmonic = 0.46867) maximal distance =0.06731016
next E = -1006.948364 (d E = -0.30296)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.3250719E-01 (-0.3552312E+01)
number of electron 639.9999997 magnetization
augmentation part 48.7985230 magnetization
free energy = -0.997712472271E+03 energy without entropy= -0.997712472271E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.7035110E-01 (-0.8535614E-01)
number of electron 639.9999997 magnetization
augmentation part 48.7909024 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0126
1.0126
free energy = -0.997782823373E+03 energy without entropy= -0.997782823373E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.6473706E-02 (-0.2215411E-02)
number of electron 639.9999997 magnetization
augmentation part 48.7941472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3289
1.0637 1.5941
free energy = -0.997776349668E+03 energy without entropy= -0.997776349668E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1756716E-02 (-0.1121149E-02)
number of electron 639.9999997 magnetization
augmentation part 48.7961390 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3698
2.0688 1.0202 1.0202
free energy = -0.997774592951E+03 energy without entropy= -0.997774592951E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) : 0.1262768E-03 (-0.2061696E-03)
number of electron 639.9999997 magnetization
augmentation part 48.7951769 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3608
2.4641 1.0891 1.0891 0.8008
free energy = -0.997774466674E+03 energy without entropy= -0.997774466674E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1335011E-03 (-0.4680441E-04)
number of electron 639.9999997 magnetization
augmentation part 48.7947562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4086
2.5744 1.4016 1.1328 0.9672 0.9672
free energy = -0.997774600176E+03 energy without entropy= -0.997774600176E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1843298E-03 (-0.8337259E-05)
number of electron 639.9999997 magnetization
augmentation part 48.7949049 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4419
2.7671 1.9062 1.1407 0.8548 0.9915 0.9915
free energy = -0.997774784505E+03 energy without entropy= -0.997774784505E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1882256E-03 (-0.4484353E-05)
number of electron 639.9999997 magnetization
augmentation part 48.7948949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3994
2.8674 2.0970 0.9985 0.9985 0.9327 0.9509 0.9509
free energy = -0.997774972731E+03 energy without entropy= -0.997774972731E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1672854E-03 (-0.2307910E-05)
number of electron 639.9999997 magnetization
augmentation part 48.7949558 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5088
3.0629 2.4220 1.3835 1.3835 0.9906 0.9906 0.9189 0.9189
free energy = -0.997775140016E+03 energy without entropy= -0.997775140016E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1749564E-03 (-0.1568049E-05)
number of electron 639.9999997 magnetization
augmentation part 48.7950134 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6100
3.9327 2.6322 1.7745 1.2513 1.0164 1.0164 0.8707 0.9980 0.9980
free energy = -0.997775314973E+03 energy without entropy= -0.997775314973E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.1277910E-03 (-0.1320019E-05)
number of electron 639.9999997 magnetization
augmentation part 48.7950329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6726
4.6610 2.6151 1.8291 1.6429 0.9971 0.9971 1.1760 1.0017 0.9031 0.9031
free energy = -0.997775442764E+03 energy without entropy= -0.997775442764E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.7615885E-04 (-0.7348297E-06)
number of electron 639.9999997 magnetization
augmentation part 48.7950662 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6056
4.9163 2.5363 1.9243 1.6765 0.9780 0.9780 1.0635 1.0289 0.9098 0.8247
0.8247
free energy = -0.997775518923E+03 energy without entropy= -0.997775518923E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1333369E-04 ( 0.3481188E-07)
number of electron 639.9999997 magnetization
augmentation part 48.7950526 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5798
4.7782 2.5740 1.9411 1.1306 1.1306 1.5397 0.9959 0.9959 1.0927 1.0927
0.8429 0.8429
free energy = -0.997775532256E+03 energy without entropy= -0.997775532256E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1432108E-04 ( 0.9973645E-07)
number of electron 639.9999997 magnetization
augmentation part 48.7950540 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7724
6.2188 2.4538 2.3584 2.3584 1.4320 1.4320 1.1006 1.1006 1.0001 1.0001
0.8775 0.8775 0.8319
free energy = -0.997775546577E+03 energy without entropy= -0.997775546577E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.2550827E-04 (-0.4656884E-08)
number of electron 639.9999997 magnetization
augmentation part 48.7950598 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7421
6.3502 2.8350 2.6062 1.3392 1.3392 1.5679 1.5679 1.0101 1.0101 1.0188
1.0188 0.9517 0.8871 0.8871
free energy = -0.997775572086E+03 energy without entropy= -0.997775572086E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.2870816E-05 ( 0.1312009E-06)
number of electron 639.9999997 magnetization
augmentation part 48.7950598 magnetization
free energy = -0.997775574957E+03 energy without entropy= -0.997775574957E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -98.8466 2 -98.8466 3 -98.7044 4 -98.7044 5 -97.6560
6 -97.6560 7 -97.8798 8 -97.8798 9 -78.4639 10 -78.4639
11 -78.2790 12 -78.2790 13 -78.2286 14 -78.2286 15 -78.4966
16 -78.4966 17 -79.2144 18 -79.2144 19 -77.8753 20 -77.8753
21 -79.1381 22 -79.1381 23 -79.3043 24 -79.3043 25 -79.2685
26 -79.2685 27 -80.3942 28 -80.3942 29 -79.9828 30 -79.9828
31 -77.3323 32 -77.3323 33 -78.9617 34 -78.9617 35 -77.4799
36 -77.4799 37 -78.0619 38 -78.0619 39 -76.8811 40 -76.8811
41 -77.7199 42 -77.7199 43 -78.3847 44 -78.3847 45 -77.6004
46 -77.6004 47 -77.5019 48 -77.5019 49 -78.4463 50 -78.4463
51 -77.4565 52 -77.4565 53 -77.5034 54 -77.5034 55 -78.2913
56 -78.2913 57 -77.7869 58 -77.7869 59 -77.9698 60 -77.9698
61 -78.2284 62 -78.2284 63 -78.3639 64 -78.3639 65 -78.0153
66 -78.0153 67 -78.3930 68 -78.3930 69 -79.7930 70 -79.7930
71 -77.5283 72 -77.5283 73 -78.2388 74 -78.2388 75 -77.6437
76 -77.6437 77 -78.9229 78 -78.9229 79 -76.6592 80 -76.6592
81 -77.9564 82 -77.9564 83 -79.1042 84 -79.1042 85 -76.0427
86 -76.0427 87 -78.4879 88 -78.4879 89 -43.4688 90 -43.4688
91 -41.8008 92 -41.8008 93 -42.1393 94 -42.1393 95 -40.9412
96 -40.9412 97 -42.1857 98 -42.1857 99 -43.3725 100 -43.3725
101 -42.3379 102 -42.3379 103 -43.6272 104 -43.6272 105 -41.9110
106 -41.9110 107 -42.6826 108 -42.6826 109 -41.5944 110 -41.5944
111 -44.5197 112 -44.5197 113 -42.5062 114 -42.5062 115 -43.0470
116 -43.0470 117 -42.4221 118 -42.4221 119 -41.3024 120 -41.3024
121 -42.0557 122 -42.0557 123 -40.9364 124 -40.9364 125 -41.5282
126 -41.5282 127 -41.1960 128 -41.1960 129 -41.6511 130 -41.6511
131 -41.0641 132 -41.0641 133 -42.4946 134 -42.4946 135 -42.1809
136 -42.1809 137 -41.1913 138 -41.1913 139 -41.3242 140 -41.3242
141 -41.4806 142 -41.4806 143 -41.5772 144 -41.5772 145 -41.0394
146 -41.0394 147 -41.4518 148 -41.4518 149 -44.0826 150 -44.0826
151 -41.7878 152 -41.7878 153 -41.5809 154 -41.5809 155 -41.3894
156 -41.3894 157 -41.7941 158 -41.7941 159 -40.8662 160 -40.8662
161 -40.4250 162 -40.4250 163 -43.1399 164 -43.1399 165 -40.8913
166 -40.8913 167 -41.3579 168 -41.3579 169 -42.7090 170 -42.7090
171 -40.0889 172 -40.0889 173 -42.8931 174 -42.8931 175 -40.0142
176 -40.0142 177 -41.3152 178 -41.3152 179 -42.6379 180 -42.6379
181 -41.4993 182 -41.4993 183 -42.7296 184 -42.7296 185 -42.6386
186 -42.6386 187 -45.4615 188 -45.4615 189 -42.5102 190 -42.5102
191 -41.9457 192 -41.9457
E-fermi : -2.5695 XC(G=0): -3.5942 alpha+bet : -2.5444
Fermi energy: -2.5695221862
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.1980 2.00000
2 -27.1980 2.00000
3 -26.9596 2.00000
4 -26.9596 2.00000
5 -26.1895 2.00000
6 -26.1895 2.00000
7 -25.9985 2.00000
8 -25.9985 2.00000
9 -24.9237 2.00000
10 -24.9237 2.00000
11 -24.4923 2.00000
12 -24.4923 2.00000
13 -24.1661 2.00000
14 -24.1661 2.00000
15 -24.0263 2.00000
16 -24.0261 2.00000
17 -23.9072 2.00000
18 -23.9059 2.00000
19 -23.8150 2.00000
20 -23.8129 2.00000
21 -23.7978 2.00000
22 -23.7977 2.00000
23 -23.7157 2.00000
24 -23.7147 2.00000
25 -23.5436 2.00000
26 -23.5436 2.00000
27 -23.2167 2.00000
28 -23.2166 2.00000
29 -23.1442 2.00000
30 -23.1441 2.00000
31 -23.1149 2.00000
32 -23.1144 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
43.367 49.811 0.009 -0.012 -0.012 0.012 -0.016 -0.016
49.811 57.214 0.010 -0.013 -0.013 0.013 -0.018 -0.018
0.009 0.010 8.831 0.001 0.002 11.961 0.001 0.002
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-0.012 -0.013 0.002 -0.002 8.831 0.002 -0.003 11.960
0.012 0.013 11.961 0.001 0.002 16.218 0.002 0.003
-0.016 -0.018 0.001 11.962 -0.003 0.002 16.220 -0.004
-0.016 -0.018 0.002 -0.003 11.960 0.003 -0.004 16.218
total augmentation occupancy for first ion, spin component: 1
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-45.811 37.431 0.032 -0.527 -0.587 -0.086 0.402 0.455
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0.116 -0.086 -4.962 -0.212 -0.262 2.666 0.132 0.166
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-0.561 0.455 -0.261 0.391 -5.042 0.166 -0.241 2.720
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102342
Edisp (eV): -9.17381
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 135827.37460138243.31577************ 0.00000 0.00000 -435.26474
Hartree147073.50897147826.23723************ 0.00000 -0.00000 0.74816
E(xc) -2948.49275 -2937.96662 -2939.01847 0.00000 -0.00000 -1.76576
Local ************************277920.36020 0.00000 -0.00000 294.63880
n-local -1705.21939 -1698.46095 -1691.27798 -0.00000 -0.00000 -7.20162
augment 448.05162 417.79455 412.51112 -0.00000 0.00000 9.58134
Kinetic 12599.32216 12135.21274 12062.39751 0.00000 -0.00000 139.26546
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.58719 -12.72983 -9.69770 0.00000 -0.00000 -0.21244
-------------------------------------------------------------------------------------
Total -4.17868 -6.34772 -8.56504 0.00000 0.00000 -0.21081
in kB -1.46263 -2.22184 -2.99796 0.00000 0.00000 -0.07379
external pressure = -2.23 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.162E+01 -.424E-09 0.621E+02 0.186E-12 -.436E-12 0.895E-11 -.162E+01 0.000E+00 -.621E+02 -.552E-03 0.403E-12 -.629E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.19634 4.97527 4.26577 0.087937 0.132939 -0.021249
21.99679 2.23520 4.26577 0.087937 -0.132939 -0.021249
1.39804 1.41037 4.30593 -0.131535 0.019638 -0.016589
15.19849 5.80010 4.30593 -0.131535 -0.019638 -0.016589
10.84503 1.41388 8.58242 -0.236054 -0.109467 0.268392
24.64548 5.79659 8.58242 -0.236054 0.109467 0.268392
3.81380 4.99732 8.69764 0.111220 -0.230562 -0.045796
17.61425 2.21315 8.69764 0.111220 0.230562 -0.045796
2.11148 2.51004 5.05338 0.068673 0.022155 -0.020266
15.91193 4.70043 5.05338 0.068673 -0.022155 -0.020266
7.75958 4.95135 5.66975 -0.129355 -0.028876 -0.062680
21.56003 2.25912 5.66975 -0.129355 0.028876 -0.062680
9.59082 5.43876 4.11738 -0.032775 -0.210010 0.057407
23.39127 1.77171 4.11738 -0.032775 0.210010 0.057407
8.04139 3.64598 3.60786 -0.168056 -0.036803 -0.007038
21.84184 3.56449 3.60786 -0.168056 0.036803 -0.007038
26.11528 6.99772 3.20672 -0.024108 -0.008118 -0.001037
12.31483 0.21275 3.20672 -0.024108 0.008118 -0.001037
1.01339 3.41087 7.55391 0.016247 -0.145756 -0.023069
14.81384 3.79960 7.55391 0.016247 0.145756 -0.023069
26.97977 4.18145 3.47660 -0.204712 0.048963 -0.065842
13.17932 3.02902 3.47660 -0.204712 -0.048963 -0.065842
10.31286 2.31959 2.93726 -0.055419 0.223576 0.178139
24.11331 4.89088 2.93726 -0.055419 -0.223576 0.178139
4.75866 2.99391 5.63117 0.234898 -0.272316 0.232244
18.55911 4.21656 5.63117 0.234898 0.272316 0.232244
4.79883 3.36822 3.12137 -0.233116 0.221609 0.020605
18.59928 3.84225 3.12137 -0.233116 -0.221609 0.020605
2.34729 5.00065 4.11283 0.783088 -0.041421 -0.851830
16.14774 2.20982 4.11283 0.783088 0.041421 -0.851830
4.55576 6.05773 9.38766 0.058430 -0.007605 -0.003272
18.35621 1.15274 9.38766 0.058430 0.007605 -0.003272
7.33148 6.01149 3.52941 0.476468 0.261318 -0.065756
21.13193 1.19898 3.52941 0.476468 -0.261318 -0.065756
10.09699 2.46344 7.80442 0.003375 -0.032012 0.133920
23.89744 4.74703 7.80442 0.003375 0.032012 0.133920
1.84394 1.33514 2.90608 -0.059531 -0.064138 0.262286
15.64439 5.87533 2.90608 -0.059531 0.064138 0.262286
10.42080 1.32301 9.96877 0.236167 0.031994 -0.392966
24.22125 5.88746 9.96877 0.236167 -0.031994 -0.392966
4.29162 4.90724 7.24422 -0.023459 0.156076 0.117071
18.09207 2.30323 7.24422 -0.023459 -0.156076 0.117071
27.51160 1.69995 4.41177 0.135193 0.054906 -0.094863
13.71115 5.51052 4.41177 0.135193 -0.054906 -0.094863
12.33739 1.76312 8.48012 -0.032120 -0.007320 0.024845
26.13784 5.44735 8.48012 -0.032120 0.007320 0.024845
2.35258 5.33425 8.68857 0.010037 -0.016263 -0.030332
16.15303 1.87622 8.68857 0.010037 0.016263 -0.030332
1.64033 0.11417 5.03118 0.048654 0.004647 0.083914
15.44078 7.09630 5.03118 0.048654 -0.004647 0.083914
10.68189 0.10862 7.83991 -0.035420 -0.007941 0.077986
24.48234 7.10185 7.83991 -0.035420 0.007941 0.077986
3.98075 3.65983 9.33376 -0.000543 0.145090 -0.065684
17.78120 3.55064 9.33376 -0.000543 -0.145090 -0.065684
11.09943 3.41971 5.57212 0.033703 -0.018110 -0.166940
24.89988 3.79076 5.57212 0.033703 0.018110 -0.166940
1.81559 0.54450 7.84532 -0.037500 0.051797 -0.018582
15.61604 6.66597 7.84532 -0.037500 -0.051797 -0.018582
10.28659 0.53515 5.29260 0.100684 0.195492 -0.043082
24.08704 6.67532 5.29260 0.100684 -0.195492 -0.043082
12.85922 4.11900 9.59510 -0.009770 0.214212 0.054140
26.65967 3.09147 9.59510 -0.009770 -0.214212 0.054140
26.95852 5.76399 5.88748 -0.106673 -0.048984 -0.134757
13.15807 1.44648 5.88748 -0.106673 0.048984 -0.134757
12.82059 5.87262 7.25612 0.018388 -0.035350 -0.085614
26.62104 1.33785 7.25612 0.018388 0.035350 -0.085614
1.85659 2.28773 10.15328 0.059525 0.124666 -0.125059
15.65704 4.92274 10.15328 0.059525 -0.124666 -0.125059
5.12143 6.38638 2.70394 -0.397185 0.196076 0.150262
18.92188 0.82409 2.70394 -0.397185 -0.196076 0.150262
7.21733 6.66176 9.88985 0.117633 -0.052131 0.021486
21.01778 0.54871 9.88985 0.117633 0.052131 0.021486
7.42623 2.80278 7.19426 0.065798 0.024956 0.091492
21.22668 4.40769 7.19426 0.065798 -0.024956 0.091492
7.39156 7.14568 7.35208 0.021795 0.021086 -0.160160
21.19201 0.06479 7.35208 0.021795 -0.021086 -0.160160
4.71402 7.18442 5.88951 0.099979 0.117153 -0.237209
18.51447 0.02605 5.88951 0.099979 -0.117153 -0.237209
7.16484 3.52833 10.13161 -0.329872 -0.261435 1.675370
20.96529 3.68214 10.13161 -0.329872 0.261435 1.675370
5.07539 1.39211 8.34248 0.092872 -0.114543 0.000380
18.87584 5.81836 8.34248 0.092872 0.114543 0.000380
6.85105 1.37293 4.53075 -0.033013 -0.048117 0.294009
20.65150 5.83754 4.53075 -0.033013 0.048117 0.294009
9.40316 4.99454 8.88334 0.003191 -0.022843 -0.171337
23.20361 2.21593 8.88334 0.003191 0.022843 -0.171337
13.59967 7.02718 9.88790 0.077198 -0.221607 0.072513
27.40012 0.18329 9.88790 0.077198 0.221607 0.072513
26.65624 6.85426 2.41476 0.064289 -0.053197 0.067864
12.85579 0.35621 2.41476 0.064289 0.053197 0.067864
1.46393 3.19023 6.71420 -0.042723 -0.072712 -0.046969
15.26438 4.02024 6.71420 -0.042723 0.072712 -0.046969
26.57491 0.54492 3.68538 0.036287 0.019877 -0.009863
12.77446 6.66555 3.68538 0.036287 -0.019877 -0.009863
1.52669 4.16095 7.98915 -0.104313 -0.009556 -0.034751
15.32714 3.04952 7.98915 -0.104313 0.009556 -0.034751
27.11356 3.32222 3.96899 0.111288 -0.062625 0.037903
13.31311 3.88825 3.96899 0.111288 0.062625 0.037903
26.84994 3.88659 2.56044 -0.107286 0.024613 0.042917
13.04949 3.32388 2.56044 -0.107286 -0.024613 0.042917
9.49006 2.85342 3.13680 0.098996 -0.011559 0.034405
23.29051 4.35705 3.13680 0.098996 0.011559 0.034405
24.08758 5.12312 2.00228 -0.034465 0.142849 -0.137324
10.28713 2.08735 2.00228 -0.034465 -0.142849 -0.137324
26.68255 1.54528 6.30362 0.039096 0.048614 0.092739
12.88210 5.66519 6.30362 0.039096 -0.048614 0.092739
3.89134 2.51888 5.63605 -0.197788 0.014082 -0.072499
17.69179 4.69159 5.63605 -0.197788 -0.014082 -0.072499
4.62814 3.74783 6.33382 -0.026765 0.046855 -0.028067
18.42859 3.46264 6.33382 -0.026765 -0.046855 -0.028067
5.36031 2.75390 2.62708 0.208231 0.174084 0.249213
19.16076 4.45657 2.62708 0.208231 -0.174084 0.249213
4.90173 3.23076 4.16210 0.098147 -0.401091 0.137248
18.70218 3.97971 4.16210 0.098147 0.401091 0.137248
2.18209 4.13945 4.57207 -0.483646 -0.453527 0.364946
15.98254 3.07102 4.57207 -0.483646 0.453527 0.364946
7.44539 2.15156 4.38861 -0.088091 0.173957 -0.101845
21.24584 5.05891 4.38861 -0.088091 -0.173957 -0.101845
10.70374 3.18338 6.46550 0.031204 -0.076133 -0.020322
24.50419 4.02709 6.46550 0.031204 0.076133 -0.020322
10.58713 4.15971 5.18434 -0.009093 0.043432 -0.043948
24.38758 3.05076 5.18434 -0.009093 -0.043432 -0.043948
2.03968 6.88038 8.28072 -0.067523 0.042200 -0.030559
15.84013 0.33009 8.28072 -0.067523 -0.042200 -0.030559
10.07957 6.87715 4.86995 -0.082835 -0.012017 -0.129132
23.88002 0.33332 4.86995 -0.082835 0.012017 -0.129132
12.62644 3.26575 9.12436 0.081003 -0.129912 -0.036545
26.42689 3.94472 9.12436 0.081003 0.129912 -0.036545
1.87428 0.37393 6.88245 -0.029145 0.103745 -0.029799
15.67473 6.83654 6.88245 -0.029145 -0.103745 -0.029799
10.29533 0.37473 6.28581 0.084343 0.047097 -0.079691
24.09578 6.83574 6.28581 0.084343 -0.047097 -0.079691
12.72127 3.95020 10.53691 -0.062381 -0.045383 0.038590
26.52172 3.26027 10.53691 -0.062381 0.045383 0.038590
0.07557 6.41766 5.78522 0.034378 0.117513 -0.015221
13.87602 0.79281 5.78522 0.034378 -0.117513 -0.015221
11.98457 6.39218 7.43193 0.094045 0.021420 0.033148
25.78502 0.81829 7.43193 0.094045 -0.021420 0.033148
2.66483 2.85238 9.95039 -0.150917 -0.050487 -0.059969
16.46528 4.35809 9.95039 -0.150917 0.050487 -0.059969
12.95064 1.53559 6.85875 -0.012251 0.078633 0.043327
26.75109 5.67488 6.85875 -0.012251 -0.078633 0.043327
6.20321 6.15790 3.20365 0.051328 -0.292487 -0.257401
20.00366 1.05257 3.20365 0.051328 0.292487 -0.257401
6.43947 6.07195 9.98687 0.003768 0.029552 0.008601
20.23992 1.13852 9.98687 0.003768 -0.029552 0.008601
8.33012 2.54260 7.52454 0.005771 0.022200 -0.144208
22.13057 4.66787 7.52454 0.005771 -0.022200 -0.144208
5.01180 0.13260 2.56143 -0.023192 -0.254276 0.092124
18.81225 7.07787 2.56143 -0.023192 0.254276 0.092124
7.17536 0.11045 10.59594 0.025660 0.056730 0.031197
20.97581 7.10002 10.59594 0.025660 -0.056730 0.031197
7.54388 3.68125 6.74539 0.033722 -0.202155 -0.015189
21.34433 3.52922 6.74539 0.033722 0.202155 -0.015189
7.66011 6.34086 6.86132 0.031372 -0.011616 0.106463
21.46056 0.86961 6.86132 0.031372 0.011616 0.106463
4.55046 6.34316 6.41383 -0.027854 -0.144305 0.186572
18.35091 0.86731 6.41383 -0.027854 0.144305 0.186572
6.94395 2.65984 10.53372 0.079013 0.504010 -0.393768
20.74440 4.55063 10.53372 0.079013 -0.504010 -0.393768
7.43275 6.94790 8.34772 -0.081532 0.058348 -0.051577
21.23320 0.26257 8.34772 -0.081532 -0.058348 -0.051577
4.70834 6.94459 4.94699 0.080046 0.043421 0.080154
18.50879 0.26588 4.94699 0.080046 -0.043421 0.080154
7.22729 3.36837 9.19449 0.117373 -0.224266 -1.163518
21.02774 3.84210 9.19449 0.117373 0.224266 -1.163518
4.79836 0.56482 8.81113 -0.002440 0.056097 -0.125868
18.59881 6.64565 8.81113 -0.002440 -0.056097 -0.125868
7.39266 0.57981 4.33353 -0.008498 -0.179635 -0.110700
21.19311 6.63066 4.33353 -0.008498 0.179635 -0.110700
9.91571 4.19658 8.65247 -0.022948 0.008633 0.040630
23.71616 3.01389 8.65247 -0.022948 -0.008633 0.040630
2.06742 5.84185 4.55997 -0.517896 0.477542 0.358622
15.86787 1.36862 4.55997 -0.517896 -0.477542 0.358622
9.96685 5.76016 8.65746 -0.061687 0.034858 -0.007367
23.76730 1.45031 8.65746 -0.061687 -0.034858 -0.007367
4.70874 2.19148 8.79434 -0.058884 0.102114 -0.070613
18.50919 5.01899 8.79434 -0.058884 -0.102114 -0.070613
13.03903 6.85604 10.66063 -0.163949 0.062355 -0.061511
26.83948 0.35443 10.66063 -0.163949 -0.062355 -0.061511
13.15824 0.56873 9.39710 -0.001645 0.122696 -0.071498
26.95869 6.64174 9.39710 -0.001645 -0.122696 -0.071498
15.64444 5.12539 11.09518 0.088725 0.054499 0.143488
1.84399 2.08508 11.09518 0.088725 -0.054499 0.143488
11.69638 1.78721 4.46807 -0.033611 0.065394 0.088561
25.49683 5.42326 4.46807 -0.033611 -0.065394 0.088561
3.82058 5.01638 2.91909 0.279149 0.006856 0.134854
17.62103 2.19409 2.91909 0.279149 -0.006856 0.134854
6.14418 1.32161 6.61807 -0.019306 0.094723 0.089667
19.94463 5.88886 6.61807 -0.019306 -0.094723 0.089667
14.22317 5.40039 8.69990 0.064492 0.021400 -0.058961
0.42272 1.81008 8.69990 0.064492 -0.021400 -0.058961
-----------------------------------------------------------------------------------
total drift: 0.000660 -0.000000 -0.000136
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1006.9493810210 eV
energy without entropy= -1006.9493810210 energy(sigma->0) = -1006.94938102
d Force = 0.9458572E-01[ 0.270E-02, 0.186E+00] d Energy = 0.9442644E-01 0.159E-03
d Force =-0.7405902E+02[-0.740E+02,-0.741E+02] d Ewald =-0.7405983E+02 0.811E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1549620E+00 (-0.2469953E+01)
number of electron 640.0000008 magnetization
augmentation part 48.7892910 magnetization
free energy = -0.997930534056E+03 energy without entropy= -0.997930534056E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.4281605E-01 (-0.5519768E-01)
number of electron 640.0000008 magnetization
augmentation part 48.7807622 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9047
0.9047
free energy = -0.997973350107E+03 energy without entropy= -0.997973350107E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.4551989E-02 (-0.1553837E-02)
number of electron 640.0000008 magnetization
augmentation part 48.7864094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3894
1.1015 1.6772
free energy = -0.997968798119E+03 energy without entropy= -0.997968798119E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1810648E-02 (-0.1046706E-02)
number of electron 640.0000008 magnetization
augmentation part 48.7905035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3495
2.1603 0.9440 0.9440
free energy = -0.997966987470E+03 energy without entropy= -0.997966987470E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.7000867E-04 (-0.1888058E-03)
number of electron 640.0000008 magnetization
augmentation part 48.7892018 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3509
2.4978 1.0414 1.0414 0.8231
free energy = -0.997966917462E+03 energy without entropy= -0.997966917462E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1002196E-03 (-0.5481025E-04)
number of electron 640.0000008 magnetization
augmentation part 48.7886766 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3469
2.5259 1.0960 1.0960 1.0082 1.0082
free energy = -0.997967017681E+03 energy without entropy= -0.997967017681E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1161821E-03 (-0.6962977E-05)
number of electron 640.0000008 magnetization
augmentation part 48.7886326 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4035
2.7763 1.7193 0.9850 0.9850 1.1335 0.8218
free energy = -0.997967133864E+03 energy without entropy= -0.997967133864E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1567686E-03 (-0.4233969E-05)
number of electron 640.0000008 magnetization
augmentation part 48.7885574 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3718
2.5754 1.9418 1.0307 1.0307 1.1974 0.9132 0.9132
free energy = -0.997967290632E+03 energy without entropy= -0.997967290632E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1065011E-03 (-0.2070701E-05)
number of electron 640.0000008 magnetization
augmentation part 48.7885905 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3722
2.6641 2.2996 1.2329 1.2329 0.9941 0.9941 0.8268 0.7326
free energy = -0.997967397133E+03 energy without entropy= -0.997967397133E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1359116E-03 (-0.8191991E-06)
number of electron 640.0000008 magnetization
augmentation part 48.7886660 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4898
3.4222 2.4971 1.4637 1.4637 0.9850 0.9850 0.9141 0.9141 0.7635
free energy = -0.997967533045E+03 energy without entropy= -0.997967533045E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1117058E-03 (-0.1509462E-05)
number of electron 640.0000008 magnetization
augmentation part 48.7886778 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5476
4.1535 2.5710 1.5052 1.5052 0.9933 0.9933 1.0525 1.0525 0.8248 0.8248
free energy = -0.997967644751E+03 energy without entropy= -0.997967644751E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.7042415E-04 (-0.7641480E-06)
number of electron 640.0000008 magnetization
augmentation part 48.7886790 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5920
4.8185 2.5039 1.7409 1.7409 0.9767 0.9767 1.1402 0.9762 0.9762 0.8311
0.8311
free energy = -0.997967715175E+03 energy without entropy= -0.997967715175E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.3080540E-04 (-0.1096739E-06)
number of electron 640.0000008 magnetization
augmentation part 48.7886993 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6240
5.4066 2.6396 2.0829 1.4095 1.4095 0.9979 0.9979 0.9789 0.9789 0.9296
0.8729 0.7832
free energy = -0.997967745980E+03 energy without entropy= -0.997967745980E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.1650913E-04 ( 0.5750159E-07)
number of electron 640.0000008 magnetization
augmentation part 48.7886982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6948
5.9069 2.8389 2.1674 1.6468 1.6468 1.1291 1.1291 1.0045 1.0045 0.9653
0.9653 0.8137 0.8137
free energy = -0.997967762489E+03 energy without entropy= -0.997967762489E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.1631348E-04 ( 0.6233939E-07)
number of electron 640.0000008 magnetization
augmentation part 48.7886981 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7031
6.4278 2.5031 2.4682 1.6436 1.6436 1.2914 1.2914 0.9992 0.9992 0.9927
0.9927 0.9402 0.8249 0.8249
free energy = -0.997967778803E+03 energy without entropy= -0.997967778803E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.4966932E-05 ( 0.1303500E-06)
number of electron 640.0000008 magnetization
augmentation part 48.7886981 magnetization
free energy = -0.997967783770E+03 energy without entropy= -0.997967783770E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -98.9114 2 -98.9114 3 -98.7073 4 -98.7073 5 -97.6792
6 -97.6792 7 -97.8867 8 -97.8867 9 -78.4653 10 -78.4653
11 -78.3361 12 -78.3361 13 -78.2796 14 -78.2796 15 -78.5673
16 -78.5673 17 -79.2238 18 -79.2238 19 -77.8933 20 -77.8933
21 -79.1558 22 -79.1558 23 -79.3349 24 -79.3349 25 -79.2951
26 -79.2951 27 -80.3656 28 -80.3656 29 -79.9626 30 -79.9626
31 -77.3160 32 -77.3160 33 -79.0788 34 -79.0788 35 -77.5049
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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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102336
Edisp (eV): -9.17403
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 135848.72964138252.18705************ -0.00000 0.00000 -447.15565
Hartree147077.61058147827.48743************ 0.00000 -0.00000 0.18706
E(xc) -2948.51043 -2937.99259 -2939.08425 0.00000 -0.00000 -1.76789
Local ************************277903.90242 0.00000 -0.00000 304.85093
n-local -1704.58850 -1697.43800 -1689.20055 -0.00000 0.00000 -7.76351
augment 447.90405 417.79186 412.78259 -0.00000 0.00000 9.69054
Kinetic 12597.98448 12135.08304 12064.47886 0.00000 -0.00000 141.50227
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.62140 -12.76204 -9.73044 0.00000 -0.00000 -0.21924
-------------------------------------------------------------------------------------
Total -2.76631 -7.51094 -9.02727 0.00000 0.00000 -0.67549
in kB -0.96827 -2.62900 -3.15975 0.00000 0.00000 -0.23644
external pressure = -2.25 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
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0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 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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0.107E+02 -.430E+02 -.993E+02 -.136E+02 0.485E+02 0.957E+02 0.295E+01 -.549E+01 0.365E+01 0.737E-04 -.736E-05 0.214E-04
0.107E+02 0.430E+02 -.993E+02 -.136E+02 -.485E+02 0.957E+02 0.295E+01 0.549E+01 0.365E+01 0.737E-04 0.736E-05 0.214E-04
-.163E+01 -.205E+02 -.234E+03 0.158E+01 0.225E+02 0.242E+03 0.169E+00 -.197E+01 -.842E+01 0.446E-05 -.383E-05 -.251E-04
-.163E+01 0.205E+02 -.234E+03 0.158E+01 -.225E+02 0.242E+03 0.169E+00 0.197E+01 -.842E+01 0.446E-05 0.383E-05 -.251E-04
-.167E+00 -.159E+01 0.175E+03 -.116E+00 0.145E+01 -.174E+03 0.245E+00 0.202E+00 -.946E+00 0.112E-03 -.497E-05 -.102E-03
-.167E+00 0.159E+01 0.175E+03 -.116E+00 -.145E+01 -.174E+03 0.245E+00 -.202E+00 -.946E+00 0.112E-03 0.497E-05 -.102E-03
0.219E+02 -.563E+01 0.294E+03 -.203E+02 0.600E+01 -.290E+03 -.120E+01 -.398E+00 -.335E+01 0.108E-05 0.116E-04 0.206E-03
0.219E+02 0.563E+01 0.294E+03 -.203E+02 -.600E+01 -.290E+03 -.120E+01 0.398E+00 -.335E+01 0.108E-05 -.116E-04 0.206E-03
-.144E+01 -.507E+01 -.465E+01 0.226E+01 0.408E+01 0.638E+01 -.848E+00 0.113E+01 -.163E+01 -.161E-03 -.537E-05 -.439E-04
-.144E+01 0.507E+01 -.465E+01 0.226E+01 -.408E+01 0.638E+01 -.848E+00 -.113E+01 -.163E+01 -.161E-03 0.537E-05 -.439E-04
0.439E+01 -.295E+00 -.184E+03 -.420E+01 0.857E-01 0.184E+03 -.126E+00 0.230E+00 0.568E+00 0.112E-03 0.831E-06 0.335E-05
0.439E+01 0.295E+00 -.184E+03 -.420E+01 -.857E-01 0.184E+03 -.126E+00 -.230E+00 0.568E+00 0.112E-03 -.831E-06 0.335E-05
-----------------------------------------------------------------------------------------------
0.344E+01 0.286E-10 0.613E+02 -.240E-12 0.251E-12 -.122E-10 -.344E+01 0.000E+00 -.613E+02 -.191E-03 -.152E-13 -.629E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.19190 4.97311 4.26286 0.144130 0.093330 0.030806
21.99235 2.23736 4.26286 0.144130 -0.093330 0.030806
1.39961 1.41016 4.29997 -0.056042 -0.039272 0.166839
15.20006 5.80031 4.29997 -0.056042 0.039272 0.166839
10.84573 1.41242 8.58102 -0.104645 -0.060519 0.108547
24.64618 5.79805 8.58102 -0.104645 0.060519 0.108547
3.81543 4.99503 8.69068 -0.036716 -0.143655 0.276694
17.61588 2.21544 8.69068 -0.036716 0.143655 0.276694
2.11208 2.50811 5.04924 0.093388 0.119619 0.001874
15.91253 4.70236 5.04924 0.093388 -0.119619 0.001874
7.75216 4.94843 5.66425 -0.151184 -0.010194 -0.036226
21.55261 2.26204 5.66425 -0.151184 0.010194 -0.036226
9.58227 5.43993 4.11281 0.087774 -0.219023 0.089808
23.38272 1.77054 4.11281 0.087774 0.219023 0.089808
8.03581 3.64430 3.60685 -0.184655 -0.054449 -0.051059
21.83626 3.56617 3.60685 -0.184655 0.054449 -0.051059
26.11551 6.99702 3.20555 0.003018 0.084481 0.077162
12.31506 0.21345 3.20555 0.003018 -0.084481 0.077162
1.01414 3.40555 7.55492 0.022686 -0.081968 -0.003825
14.81459 3.80492 7.55492 0.022686 0.081968 -0.003825
26.97407 4.18283 3.47460 -0.147644 -0.108837 0.044945
13.17362 3.02764 3.47460 -0.147644 0.108837 0.044945
10.31482 2.32742 2.93779 -0.080859 0.222512 0.125285
24.11527 4.88305 2.93779 -0.080859 -0.222512 0.125285
4.76325 2.98876 5.63882 0.176389 -0.268226 0.195524
18.56370 4.22171 5.63882 0.176389 0.268226 0.195524
4.79655 3.35911 3.13201 -0.261127 0.248950 0.078187
18.59700 3.85136 3.13201 -0.261127 -0.248950 0.078187
2.35199 5.00201 4.10665 0.356362 -0.045609 -0.212873
16.15244 2.20846 4.10665 0.356362 0.045609 -0.212873
4.55389 6.05497 9.38535 0.088199 -0.001909 -0.025952
18.35434 1.15550 9.38535 0.088199 0.001909 -0.025952
7.33819 6.01571 3.52502 0.386195 0.322215 -0.141890
21.13864 1.19476 3.52502 0.386195 -0.322215 -0.141890
10.10202 2.46032 7.80431 -0.116400 0.092242 0.073508
23.90247 4.75015 7.80431 -0.116400 -0.092242 0.073508
1.84549 1.33238 2.90519 -0.006966 -0.078660 0.095187
15.64594 5.87809 2.90519 -0.006966 0.078660 0.095187
10.42300 1.31937 9.96246 0.175545 0.029297 -0.140155
24.22345 5.89110 9.96246 0.175545 -0.029297 -0.140155
4.29132 4.90781 7.24506 0.078406 0.137269 -0.140553
18.09177 2.30266 7.24506 0.078406 -0.137269 -0.140553
27.51652 1.69894 4.40422 -0.019175 0.099697 -0.080649
13.71607 5.51153 4.40422 -0.019175 -0.099697 -0.080649
12.33663 1.76342 8.47361 0.072046 0.013463 0.096075
26.13708 5.44705 8.47361 0.072046 -0.013463 0.096075
2.35382 5.33290 8.68200 -0.014711 -0.013647 -0.057359
16.15427 1.87757 8.68200 -0.014711 0.013647 -0.057359
1.64401 0.11850 5.03338 0.024041 -0.061024 0.068158
15.44446 7.09197 5.03338 0.024041 0.061024 0.068158
10.68680 0.11182 7.83891 -0.083189 -0.193439 -0.000543
24.48725 7.09865 7.83891 -0.083189 0.193439 -0.000543
3.97755 3.66001 9.33155 0.036015 0.096320 -0.098247
17.77800 3.55046 9.33155 0.036015 -0.096320 -0.098247
11.10046 3.41828 5.56969 -0.088573 0.101492 -0.132981
24.90091 3.79219 5.56969 -0.088573 -0.101492 -0.132981
1.81416 0.54582 7.84570 -0.028834 0.026112 -0.003008
15.61461 6.66465 7.84570 -0.028834 -0.026112 -0.003008
10.28715 0.53940 5.29091 0.048477 -0.001493 -0.057023
24.08760 6.67107 5.29091 0.048477 0.001493 -0.057023
12.85898 4.12022 9.59745 -0.062734 0.033968 -0.043068
26.65943 3.09025 9.59745 -0.062734 -0.033968 -0.043068
26.95603 5.76182 5.88578 -0.022937 0.020944 0.020654
13.15558 1.44865 5.88578 -0.022937 -0.020944 0.020654
12.82340 5.87403 7.25717 -0.024049 -0.011149 -0.053809
26.62385 1.33644 7.25717 -0.024049 0.011149 -0.053809
1.85652 2.29178 10.15489 0.023841 0.121734 -0.219917
15.65697 4.91869 10.15489 0.023841 -0.121734 -0.219917
5.12212 6.39045 2.70091 -0.317530 -0.019318 0.190074
18.92257 0.82002 2.70091 -0.317530 0.019318 0.190074
7.21551 6.66849 9.88622 0.107678 -0.133403 -0.040878
21.01596 0.54198 9.88622 0.107678 0.133403 -0.040878
7.43031 2.80296 7.19508 0.015066 -0.055517 0.135618
21.23076 4.40751 7.19508 0.015066 0.055517 0.135618
7.39296 7.14556 7.35070 0.021734 0.017766 -0.086704
21.19341 0.06491 7.35070 0.021734 -0.017766 -0.086704
4.71548 7.18676 5.89374 0.053755 -0.085626 -0.150073
18.51593 0.02371 5.89374 0.053755 0.085626 -0.150073
7.15601 3.52711 10.15030 -0.152367 -0.208725 0.169813
20.95646 3.68336 10.15030 -0.152367 0.208725 0.169813
5.07374 1.39305 8.34008 0.098885 -0.071323 0.010155
18.87419 5.81742 8.34008 0.098885 0.071323 0.010155
6.84859 1.37106 4.53526 0.164651 -0.037171 0.211302
20.64904 5.83941 4.53526 0.164651 0.037171 0.211302
9.40002 4.99485 8.87496 0.024004 -0.031373 -0.186674
23.20047 2.21562 8.87496 0.024004 0.031373 -0.186674
13.59770 7.02410 9.88972 -0.029450 -0.041019 -0.016823
27.39815 0.18637 9.88972 -0.029450 0.041019 -0.016823
26.66164 6.85389 2.41781 0.084535 -0.057040 0.039440
12.86119 0.35658 2.41781 0.084535 0.057040 0.039440
1.46425 3.19116 6.71425 -0.035940 -0.101358 -0.070114
15.26470 4.01931 6.71425 -0.035940 0.101358 -0.070114
26.57408 0.54691 3.68793 -0.005241 -0.065511 -0.071538
12.77363 6.66356 3.68793 -0.005241 0.065511 -0.071538
1.52346 4.16079 7.98821 -0.105558 -0.024184 -0.030452
15.32391 3.04968 7.98821 -0.105558 0.024184 -0.030452
27.11815 3.32197 3.97128 0.072886 0.083165 -0.069280
13.31770 3.88850 3.97128 0.072886 -0.083165 -0.069280
26.84231 3.88495 2.56003 -0.106356 0.013186 0.030891
13.04186 3.32552 2.56003 -0.106356 -0.013186 0.030891
9.48960 2.85712 3.14077 0.125219 -0.033820 0.010078
23.29005 4.35335 3.14077 0.125219 0.033820 0.010078
24.08249 5.12570 2.00454 -0.041587 0.128974 -0.081608
10.28204 2.08477 2.00454 -0.041587 -0.128974 -0.081608
26.67967 1.54630 6.30609 0.056022 0.066686 0.050104
12.87922 5.66417 6.30609 0.056022 -0.066686 0.050104
3.89033 2.52169 5.63026 -0.171730 0.022537 -0.022962
17.69078 4.68878 5.63026 -0.171730 -0.022537 -0.022962
4.62808 3.75530 6.32659 -0.022481 -0.023360 -0.003730
18.42853 3.45517 6.32659 -0.022481 0.023360 -0.003730
5.37408 2.75972 2.64145 0.256066 0.121936 0.155603
19.17453 4.45075 2.64145 0.256066 -0.121936 0.155603
4.90231 3.21015 4.17077 0.082688 -0.308447 0.124008
18.70276 4.00032 4.17077 0.082688 0.308447 0.124008
2.16416 4.14239 4.57972 -0.337835 -0.225584 0.080873
15.96461 3.06808 4.57972 -0.337835 0.225584 0.080873
7.44163 2.15502 4.38623 -0.183691 0.021811 -0.070161
21.24208 5.05545 4.38623 -0.183691 -0.021811 -0.070161
10.70294 3.18607 6.46472 0.081383 -0.107246 -0.057202
24.50339 4.02440 6.46472 0.081383 0.107246 -0.057202
10.58397 4.16088 5.18691 0.065855 -0.035850 -0.036588
24.38442 3.04959 5.18691 0.065855 0.035850 -0.036588
2.03811 6.88060 8.27921 -0.060197 0.041030 -0.022228
15.83856 0.32987 8.27921 -0.060197 -0.041030 -0.022228
10.07566 6.87691 4.87258 -0.047437 0.122218 -0.121362
23.87611 0.33356 4.87258 -0.047437 -0.122218 -0.121362
12.62926 3.26170 9.12345 0.116370 0.023306 0.042295
26.42971 3.94877 9.12345 0.116370 -0.023306 0.042295
1.87449 0.37536 6.88309 -0.032416 0.116978 -0.049072
15.67494 6.83511 6.88309 -0.032416 -0.116978 -0.049072
10.29716 0.37146 6.28337 0.098925 0.109373 -0.085454
24.09761 6.83901 6.28337 0.098925 -0.109373 -0.085454
12.71726 3.94894 10.53836 -0.053811 -0.037966 0.039442
26.51771 3.26153 10.53836 -0.053811 0.037966 0.039442
0.07289 6.41948 5.78868 -0.033572 0.061883 -0.032674
13.87334 0.79099 5.78868 -0.033572 -0.061883 -0.032674
11.98587 6.39190 7.43332 0.115200 0.017202 0.040738
25.78632 0.81857 7.43332 0.115200 -0.017202 0.040738
2.66356 2.85450 9.94532 -0.125308 -0.035263 -0.044063
16.46401 4.35597 9.94532 -0.125308 0.035263 -0.044063
12.95118 1.53656 6.86228 -0.023778 0.087959 -0.101964
26.75163 5.67391 6.86228 -0.023778 -0.087959 -0.101964
6.22953 6.15238 3.19364 -0.050598 -0.278637 -0.221544
20.02998 1.05809 3.19364 -0.050598 0.278637 -0.221544
6.44375 6.07034 9.98766 0.022217 0.065316 0.021744
20.24420 1.14013 9.98766 0.022217 -0.065316 0.021744
8.33470 2.54459 7.52208 0.044882 -0.005622 -0.126387
22.13515 4.66588 7.52208 0.044882 0.005622 -0.126387
5.01257 0.13445 2.56805 -0.056368 -0.090191 0.055300
18.81302 7.07602 2.56805 -0.056368 0.090191 0.055300
7.17918 0.11435 10.59327 0.010786 0.091042 0.087201
20.97963 7.09612 10.59327 0.010786 -0.091042 0.087201
7.54653 3.67727 6.74396 0.035310 -0.105771 -0.055609
21.34698 3.53320 6.74396 0.035310 0.105771 -0.055609
7.66268 6.33790 6.86728 0.032986 -0.023013 0.070740
21.46313 0.87257 6.86728 0.032986 0.023013 0.070740
4.55173 6.34062 6.42134 0.003056 0.032916 0.071977
18.35218 0.86985 6.42134 0.003056 -0.032916 0.071977
6.93952 2.65524 10.53088 -0.002656 0.212413 -0.229826
20.73997 4.55523 10.53088 -0.002656 -0.212413 -0.229826
7.42959 6.94839 8.34844 -0.082319 0.088715 -0.086375
21.23004 0.26208 8.34844 -0.082319 -0.088715 -0.086375
4.71156 6.94490 4.95131 0.078922 0.046305 0.081333
18.51201 0.26557 4.95131 0.078922 -0.046305 0.081333
7.23091 3.37029 9.18639 0.028130 0.018847 0.160734
21.03136 3.84018 9.18639 0.028130 -0.018847 0.160734
4.79787 0.56734 8.80962 -0.010421 0.008012 -0.108439
18.59832 6.64313 8.80962 -0.010421 -0.008012 -0.108439
7.39195 0.57623 4.33048 -0.100123 -0.025492 -0.066699
21.19240 6.63424 4.33048 -0.100123 0.025492 -0.066699
9.91750 4.19612 8.65499 -0.035474 0.041339 0.044163
23.71795 3.01435 8.65499 -0.035474 -0.041339 0.044163
2.04849 5.83961 4.56752 -0.332442 0.266419 0.075177
15.84894 1.37086 4.56752 -0.332442 -0.266419 0.075177
9.96664 5.76157 8.65757 -0.075187 0.007480 -0.003837
23.76709 1.44890 8.65757 -0.075187 -0.007480 -0.003837
4.70692 2.19131 8.79466 -0.049738 0.102514 -0.088206
18.50737 5.01916 8.79466 -0.049738 -0.102514 -0.088206
13.02858 6.85940 10.65816 -0.146910 0.051826 -0.073152
26.82903 0.35107 10.65816 -0.146910 -0.051826 -0.073152
13.16139 0.57237 9.39349 0.081588 -0.028499 0.017638
26.96184 6.63810 9.39349 0.081588 0.028499 0.017638
15.65104 5.12577 11.09416 0.095291 0.070370 0.224549
1.85059 2.08470 11.09416 0.095291 -0.070370 0.224549
11.69830 1.78966 4.46118 -0.040797 0.048265 0.125717
25.49875 5.42081 4.46118 -0.040797 -0.048265 0.125717
3.82808 5.01917 2.93904 0.418206 0.002847 0.022026
17.62853 2.19130 2.93904 0.418206 -0.002847 0.022026
6.14276 1.32002 6.61583 -0.008263 0.117098 0.115476
19.94321 5.89045 6.61583 -0.008263 -0.117098 0.115476
14.22488 5.40053 8.70231 0.059211 0.024384 -0.042645
0.42443 1.80994 8.70231 0.059211 -0.024384 -0.042645
-----------------------------------------------------------------------------------
total drift: 0.000679 0.000000 -0.001865
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1007.1418104133 eV
energy without entropy= -1007.1418104133 energy(sigma->0) = -1007.14181041
d Force = 0.1933380E+00[ 0.106E+00, 0.280E+00] d Energy = 0.1924294E+00 0.909E-03
d Force =-0.2921876E+02[-0.290E+02,-0.294E+02] d Ewald =-0.2921888E+02 0.115E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.192429 1 .order -0.193338 -0.280207 -0.106469
(g-gl).g = 0.917E+00 g.g = 0.107E+01 gl.gl = 0.134E+01
g(Force) = 0.107E+01 g(Stress)= 0.000E+00 ortho = 0.104E-01
gamma = 0.68593
trial = 0.26067
opt step = 0.42911 (harmonic = 0.42041) maximal distance =0.04333637
next E = -1007.175965 (d E = -0.22658)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1837318E-01 (-0.1030798E+01)
number of electron 640.0000013 magnetization
augmentation part 48.7841952 magnetization
free energy = -0.997986151978E+03 energy without entropy= -0.997986151978E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1777318E-01 (-0.2296403E-01)
number of electron 640.0000013 magnetization
augmentation part 48.7780951 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8901
0.8901
free energy = -0.998003925153E+03 energy without entropy= -0.998003925153E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.1912759E-02 (-0.6526476E-03)
number of electron 640.0000013 magnetization
augmentation part 48.7825376 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3894
1.1044 1.6745
free energy = -0.998002012395E+03 energy without entropy= -0.998002012395E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.8187779E-03 (-0.4486376E-03)
number of electron 640.0000013 magnetization
augmentation part 48.7853793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3472
2.1641 0.9388 0.9388
free energy = -0.998001193617E+03 energy without entropy= -0.998001193617E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.4902443E-04 (-0.8102281E-04)
number of electron 640.0000013 magnetization
augmentation part 48.7845443 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3532
2.5145 1.0357 1.0357 0.8271
free energy = -0.998001144592E+03 energy without entropy= -0.998001144592E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.4183561E-04 (-0.2471904E-04)
number of electron 640.0000013 magnetization
augmentation part 48.7842122 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3476
2.5384 1.0797 1.0797 1.0202 1.0202
free energy = -0.998001186428E+03 energy without entropy= -0.998001186428E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.5808471E-04 (-0.3062426E-05)
number of electron 640.0000013 magnetization
augmentation part 48.7841167 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4044
2.7830 1.7234 0.9850 0.9850 1.1293 0.8208
free energy = -0.998001244513E+03 energy without entropy= -0.998001244513E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.7914341E-04 (-0.1663196E-05)
number of electron 640.0000013 magnetization
augmentation part 48.7840725 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3925
2.6166 1.9797 1.0284 1.0284 1.1545 1.0675 0.8720
free energy = -0.998001323656E+03 energy without entropy= -0.998001323656E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.6172617E-04 (-0.7938045E-06)
number of electron 640.0000013 magnetization
augmentation part 48.7840963 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4098
2.7295 2.3856 1.2891 1.2891 0.9849 0.9849 0.8075 0.8075
free energy = -0.998001385382E+03 energy without entropy= -0.998001385382E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.7736097E-04 (-0.3968338E-06)
number of electron 640.0000013 magnetization
augmentation part 48.7841537 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5146
3.4975 2.5491 1.4861 1.4861 0.9887 0.9887 0.9327 0.9327 0.7695
free energy = -0.998001462743E+03 energy without entropy= -0.998001462743E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.5387959E-04 (-0.5450529E-06)
number of electron 640.0000013 magnetization
augmentation part 48.7841393 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5518
4.1681 2.6025 1.5352 1.5352 1.0020 1.0020 1.0009 1.0009 0.8356 0.8356
free energy = -0.998001516623E+03 energy without entropy= -0.998001516623E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.3360969E-04 (-0.1879265E-06)
number of electron 640.0000013 magnetization
augmentation part 48.7841761 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5773
4.7850 2.5733 1.7168 1.4832 1.2504 0.9727 0.9727 0.8592 0.8592 0.9390
0.9390
free energy = -0.998001550232E+03 energy without entropy= -0.998001550232E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.1467823E-04 ( 0.4492443E-07)
number of electron 640.0000013 magnetization
augmentation part 48.7841670 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6313
5.1465 2.6915 2.1941 1.4718 1.4718 1.0321 1.0321 0.9707 0.9707 0.9388
0.8843 0.7713
free energy = -0.998001564911E+03 energy without entropy= -0.998001564911E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.1119479E-04 ( 0.1005289E-06)
number of electron 640.0000013 magnetization
augmentation part 48.7841669 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7209
6.1779 2.9066 2.3174 1.6054 1.6054 1.0263 1.0263 1.0958 1.0958 0.9368
0.9368 0.8204 0.8204
free energy = -0.998001576105E+03 energy without entropy= -0.998001576105E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.7762108E-05 ( 0.1124551E-06)
number of electron 640.0000013 magnetization
augmentation part 48.7841669 magnetization
free energy = -0.998001583867E+03 energy without entropy= -0.998001583867E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -98.9533 2 -98.9533 3 -98.7092 4 -98.7092 5 -97.6942
6 -97.6942 7 -97.8913 8 -97.8913 9 -78.4665 10 -78.4665
11 -78.3733 12 -78.3733 13 -78.3126 14 -78.3126 15 -78.6134
16 -78.6134 17 -79.2300 18 -79.2300 19 -77.9049 20 -77.9049
21 -79.1672 22 -79.1672 23 -79.3547 24 -79.3547 25 -79.3117
26 -79.3117 27 -80.3468 28 -80.3468 29 -79.9484 30 -79.9484
31 -77.3057 32 -77.3057 33 -79.1547 34 -79.1547 35 -77.5212
36 -77.5212 37 -78.0875 38 -78.0875 39 -76.9610 40 -76.9610
41 -77.8450 42 -77.8450 43 -78.4298 44 -78.4298 45 -77.6334
46 -77.6334 47 -77.4760 48 -77.4760 49 -78.4306 50 -78.4306
51 -77.5055 52 -77.5055 53 -77.5040 54 -77.5040 55 -78.3439
56 -78.3439 57 -77.7941 58 -77.7941 59 -78.0155 60 -78.0155
61 -78.2310 62 -78.2310 63 -78.3737 64 -78.3737 65 -78.0561
66 -78.0561 67 -78.3845 68 -78.3845 69 -79.5927 70 -79.5927
71 -77.5893 72 -77.5893 73 -78.3181 74 -78.3181 75 -77.6801
76 -77.6801 77 -78.9222 78 -78.9222 79 -76.6678 80 -76.6678
81 -77.9683 82 -77.9683 83 -79.1355 84 -79.1355 85 -76.1273
86 -76.1273 87 -78.4915 88 -78.4915 89 -43.4916 90 -43.4916
91 -41.8520 92 -41.8520 93 -42.1088 94 -42.1088 95 -40.9408
96 -40.9408 97 -42.1381 98 -42.1381 99 -43.4024 100 -43.4024
101 -42.3957 102 -42.3957 103 -43.6455 104 -43.6455 105 -41.9837
106 -41.9837 107 -42.6938 108 -42.6938 109 -41.6636 110 -41.6636
111 -44.4985 112 -44.4985 113 -42.4813 114 -42.4813 115 -42.8635
116 -42.8635 117 -42.3908 118 -42.3908 119 -41.3334 120 -41.3334
121 -42.0782 122 -42.0782 123 -40.9381 124 -40.9381 125 -41.5335
126 -41.5335 127 -41.1194 128 -41.1194 129 -41.6564 130 -41.6564
131 -41.1051 132 -41.1051 133 -42.4985 134 -42.4985 135 -42.1628
136 -42.1628 137 -41.2251 138 -41.2251 139 -41.3244 140 -41.3244
141 -41.4111 142 -41.4111 143 -41.5911 144 -41.5911 145 -41.0783
146 -41.0783 147 -41.5373 148 -41.5373 149 -43.9926 150 -43.9926
151 -41.8747 152 -41.8747 153 -41.7120 154 -41.7120 155 -41.4600
156 -41.4600 157 -41.7252 158 -41.7252 159 -41.0004 160 -41.0004
161 -40.4328 162 -40.4328 163 -43.1258 164 -43.1258 165 -40.3678
166 -40.3678 167 -41.3913 168 -41.3913 169 -42.6831 170 -42.6831
171 -40.1545 172 -40.1545 173 -42.6826 174 -42.6826 175 -40.0824
176 -40.0824 177 -41.3149 178 -41.3149 179 -42.6308 180 -42.6308
181 -41.4240 182 -41.4240 183 -42.7560 184 -42.7560 185 -42.6551
186 -42.6551 187 -45.3274 188 -45.3274 189 -42.5238 190 -42.5238
191 -41.9472 192 -41.9472
E-fermi : -2.7090 XC(G=0): -3.5887 alpha+bet : -2.5444
Fermi energy: -2.7090321129
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.3589 2.00000
2 -27.3589 2.00000
3 -27.0240 2.00000
4 -27.0240 2.00000
5 -26.2535 2.00000
6 -26.2535 2.00000
7 -26.1376 2.00000
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11 -24.3756 2.00000
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240 -6.0960 2.00000
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250 -5.8298 2.00000
251 -5.7779 2.00000
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254 -5.7440 2.00000
255 -5.7201 2.00000
256 -5.7167 2.00000
257 -5.6603 2.00000
258 -5.6598 2.00000
259 -5.5903 2.00000
260 -5.5880 2.00000
261 -5.5646 2.00000
262 -5.5625 2.00000
263 -5.5083 2.00000
264 -5.5064 2.00000
265 -5.4101 2.00000
266 -5.4087 2.00000
267 -5.3988 2.00000
268 -5.3982 2.00000
269 -5.3123 2.00000
270 -5.3074 2.00000
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272 -5.2856 2.00000
273 -5.1646 2.00000
274 -5.1631 2.00000
275 -5.1043 2.00000
276 -5.0999 2.00000
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280 -5.0087 2.00000
281 -4.9630 2.00000
282 -4.9626 2.00000
283 -4.8981 2.00000
284 -4.8940 2.00000
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286 -4.8703 2.00000
287 -4.8035 2.00000
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310 -3.8515 2.00000
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316 -3.6230 2.00000
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318 -3.2862 2.00000
319 -2.9550 2.00000
320 -2.9549 2.00000
321 -0.9875 0.00000
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323 0.0483 0.00000
324 0.2343 0.00000
325 0.4527 0.00000
326 0.7211 0.00000
327 1.0159 0.00000
328 1.1144 0.00000
329 1.2328 0.00000
330 1.2932 0.00000
331 1.3767 0.00000
332 1.5599 0.00000
333 1.6420 0.00000
334 1.8064 0.00000
335 1.8332 0.00000
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338 2.1081 0.00000
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344 2.4484 0.00000
345 2.4672 0.00000
346 2.5415 0.00000
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350 2.6655 0.00000
351 2.7251 0.00000
352 2.8009 0.00000
353 2.8600 0.00000
354 2.8833 0.00000
355 2.9847 0.00000
356 3.0391 0.00000
357 3.1632 0.00000
358 3.2471 0.00000
359 3.2738 0.00000
360 3.3392 0.00000
361 3.3605 0.00000
362 3.3842 0.00000
363 3.4566 0.00000
364 3.4949 0.00000
365 3.5530 0.00000
366 3.5635 0.00000
367 3.5662 0.00000
368 3.5913 0.00000
369 3.6199 0.00000
370 3.6306 0.00000
371 3.6562 0.00000
372 3.6892 0.00000
373 3.7156 0.00000
374 3.7705 0.00000
375 3.8015 0.00000
376 3.8753 0.00000
377 3.9134 0.00000
378 3.9159 0.00000
379 3.9372 0.00000
380 3.9875 0.00000
381 4.0004 0.00000
382 4.0296 0.00000
383 4.0455 0.00000
384 4.0849 0.00000
385 4.1275 0.00000
386 4.1596 0.00000
387 4.1597 0.00000
388 4.2003 0.00000
389 4.2270 0.00000
390 4.2536 0.00000
391 4.2615 0.00000
392 4.3060 0.00000
393 4.3298 0.00000
394 4.3387 0.00000
395 4.3638 0.00000
396 4.3996 0.00000
397 4.4155 0.00000
398 4.4835 0.00000
399 4.5027 0.00000
400 4.5155 0.00000
401 4.5213 0.00000
402 4.5409 0.00000
403 4.5600 0.00000
404 4.6170 0.00000
405 4.6428 0.00000
406 4.6662 0.00000
407 4.6763 0.00000
408 4.7027 0.00000
409 4.7256 0.00000
410 4.7439 0.00000
411 4.7534 0.00000
412 4.7737 0.00000
413 4.7808 0.00000
414 4.7956 0.00000
415 4.7988 0.00000
416 4.8355 0.00000
417 4.8436 0.00000
418 4.8651 0.00000
419 4.9003 0.00000
420 4.9102 0.00000
421 4.9195 0.00000
422 4.9366 0.00000
423 4.9394 0.00000
424 4.9576 0.00000
425 5.0156 0.00000
426 5.0262 0.00000
427 5.0308 0.00000
428 5.0409 0.00000
429 5.0889 0.00000
430 5.1143 0.00000
431 5.1336 0.00000
432 5.1684 0.00000
433 5.1892 0.00000
434 5.2197 0.00000
435 5.2428 0.00000
436 5.2738 0.00000
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438 5.2891 0.00000
439 5.3214 0.00000
440 5.3344 0.00000
441 5.3489 0.00000
442 5.3587 0.00000
443 5.3671 0.00000
444 5.3946 0.00000
445 5.4080 0.00000
446 5.4102 0.00000
447 5.4226 0.00000
448 5.4280 0.00000
k-point 2 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -27.3575 2.00000
2 -27.3575 2.00000
3 -27.0204 2.00000
4 -27.0204 2.00000
5 -26.2520 2.00000
6 -26.2520 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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102346
Edisp (eV): -9.17440
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 135862.42543138257.38058************ 0.00000 0.00000 -454.52244
Hartree147080.02885147827.93090************ 0.00000 -0.00000 -0.19645
E(xc) -2948.51506 -2938.00285 -2939.12074 -0.00000 0.00000 -1.76867
Local ************************277892.62735 0.00000 0.00000 311.31919
n-local -1704.16341 -1696.74983 -1687.81585 -0.00000 -0.00000 -8.15273
augment 447.80470 417.78609 412.94334 -0.00000 0.00000 9.75387
Kinetic 12597.09135 12135.02871 12065.81717 -0.00000 0.00000 142.87963
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.64363 -12.78278 -9.75136 0.00000 -0.00000 -0.22374
-------------------------------------------------------------------------------------
Total -1.82792 -8.23105 -9.16970 0.00000 0.00000 -0.91134
in kB -0.63981 -2.88105 -3.20960 0.00000 0.00000 -0.31899
external pressure = -2.24 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.144E+02 0.715E+02 -.178E+03 -.162E+02 -.787E+02 0.181E+03 0.179E+01 0.730E+01 -.334E+01 -.338E-04 0.261E-05 0.252E-04
0.144E+02 -.715E+02 -.178E+03 -.162E+02 0.787E+02 0.181E+03 0.179E+01 -.730E+01 -.334E+01 -.338E-04 -.261E-05 0.252E-04
-.943E+01 0.877E+01 -.124E+03 0.965E+01 -.987E+01 0.131E+03 -.287E+00 0.119E+01 -.654E+01 -.518E-04 0.670E-05 0.253E-05
-.943E+01 -.877E+01 -.124E+03 0.965E+01 0.987E+01 0.131E+03 -.287E+00 -.119E+01 -.654E+01 -.518E-04 -.670E-05 0.253E-05
0.410E+01 0.180E+02 0.135E+03 -.406E+01 -.198E+02 -.143E+03 0.201E-01 0.186E+01 0.804E+01 -.537E-04 0.150E-06 -.242E-04
0.410E+01 -.180E+02 0.135E+03 -.406E+01 0.198E+02 -.143E+03 0.201E-01 -.186E+01 0.804E+01 -.537E-04 -.150E-06 -.242E-04
-.720E+01 0.823E+01 -.470E+02 0.787E+01 -.900E+01 0.404E+02 -.704E+00 0.908E+00 0.755E+01 -.492E-04 -.567E-05 0.218E-04
-.720E+01 -.823E+01 -.470E+02 0.787E+01 0.900E+01 0.404E+02 -.704E+00 -.908E+00 0.755E+01 -.492E-04 0.567E-05 0.218E-04
0.178E+02 0.418E+02 -.132E+03 -.199E+02 -.484E+02 0.136E+03 0.210E+01 0.667E+01 -.367E+01 -.487E-04 0.945E-06 -.502E-05
0.178E+02 -.418E+02 -.132E+03 -.199E+02 0.484E+02 0.136E+03 0.210E+01 -.667E+01 -.367E+01 -.487E-04 -.945E-06 -.502E-05
-.430E+02 0.427E+02 0.103E+03 0.472E+02 -.491E+02 -.104E+03 -.427E+01 0.653E+01 0.169E+01 -.469E-04 0.312E-05 -.325E-04
-.430E+02 -.427E+02 0.103E+03 0.472E+02 0.491E+02 -.104E+03 -.427E+01 -.653E+01 0.169E+01 -.469E-04 -.312E-05 -.325E-04
-.356E+02 0.435E+02 -.832E+02 0.397E+02 -.503E+02 0.816E+02 -.412E+01 0.684E+01 0.167E+01 0.165E-04 -.520E-05 0.199E-04
-.356E+02 -.435E+02 -.832E+02 0.397E+02 0.503E+02 0.816E+02 -.412E+01 -.684E+01 0.167E+01 0.165E-04 0.520E-05 0.199E-04
0.134E+02 -.320E+02 0.553E+02 -.158E+02 0.379E+02 -.523E+02 0.221E+01 -.581E+01 -.318E+01 0.213E-04 0.556E-05 -.120E-04
0.134E+02 0.320E+02 0.553E+02 -.158E+02 -.379E+02 -.523E+02 0.221E+01 0.581E+01 -.318E+01 0.213E-04 -.556E-05 -.120E-04
-.354E+02 -.418E+02 -.834E+02 0.398E+02 0.484E+02 0.817E+02 -.451E+01 -.657E+01 0.166E+01 0.193E-04 0.270E-05 0.171E-04
-.354E+02 0.418E+02 -.834E+02 0.398E+02 -.484E+02 0.817E+02 -.451E+01 0.657E+01 0.166E+01 0.193E-04 -.270E-05 0.171E-04
0.149E+02 -.382E+02 -.127E+03 -.177E+02 0.447E+02 0.130E+03 0.280E+01 -.637E+01 -.350E+01 -.457E-04 0.103E-06 -.425E-06
0.149E+02 0.382E+02 -.127E+03 -.177E+02 -.447E+02 0.130E+03 0.280E+01 0.637E+01 -.350E+01 -.457E-04 -.103E-06 -.425E-06
0.474E+02 0.140E+02 -.217E+03 -.524E+02 -.154E+02 0.224E+03 0.490E+01 0.145E+01 -.669E+01 0.404E-04 -.558E-05 0.894E-05
0.474E+02 -.140E+02 -.217E+03 -.524E+02 0.154E+02 0.224E+03 0.490E+01 -.145E+01 -.669E+01 0.404E-04 0.558E-05 0.894E-05
0.101E+02 -.429E+02 -.993E+02 -.129E+02 0.482E+02 0.958E+02 0.287E+01 -.543E+01 0.361E+01 0.530E-04 -.377E-05 0.123E-04
0.101E+02 0.429E+02 -.993E+02 -.129E+02 -.482E+02 0.958E+02 0.287E+01 0.543E+01 0.361E+01 0.530E-04 0.377E-05 0.123E-04
-.198E+01 -.208E+02 -.234E+03 0.197E+01 0.229E+02 0.242E+03 0.133E+00 -.200E+01 -.845E+01 -.533E-07 -.168E-05 -.223E-04
-.198E+01 0.208E+02 -.234E+03 0.197E+01 -.229E+02 0.242E+03 0.133E+00 0.200E+01 -.845E+01 -.533E-07 0.168E-05 -.223E-04
-.116E+00 -.137E+01 0.175E+03 -.149E+00 0.124E+01 -.174E+03 0.223E+00 0.179E+00 -.904E+00 0.761E-04 -.592E-05 -.745E-04
-.116E+00 0.137E+01 0.175E+03 -.149E+00 -.124E+01 -.174E+03 0.223E+00 -.179E+00 -.904E+00 0.761E-04 0.592E-05 -.745E-04
0.210E+02 -.552E+01 0.293E+03 -.195E+02 0.594E+01 -.290E+03 -.103E+01 -.453E+00 -.335E+01 0.586E-06 0.931E-05 0.181E-03
0.210E+02 0.552E+01 0.293E+03 -.195E+02 -.594E+01 -.290E+03 -.103E+01 0.453E+00 -.335E+01 0.586E-06 -.931E-05 0.181E-03
-.183E+01 -.513E+01 -.495E+01 0.261E+01 0.412E+01 0.664E+01 -.796E+00 0.116E+01 -.158E+01 -.121E-03 -.324E-05 -.353E-04
-.183E+01 0.513E+01 -.495E+01 0.261E+01 -.412E+01 0.664E+01 -.796E+00 -.116E+01 -.158E+01 -.121E-03 0.324E-05 -.353E-04
0.449E+01 -.323E+00 -.185E+03 -.429E+01 0.116E+00 0.184E+03 -.144E+00 0.230E+00 0.576E+00 0.761E-04 0.250E-05 -.253E-05
0.449E+01 0.323E+00 -.185E+03 -.429E+01 -.116E+00 0.184E+03 -.144E+00 -.230E+00 0.576E+00 0.761E-04 -.250E-05 -.253E-05
-----------------------------------------------------------------------------------------------
0.456E+01 0.220E-09 0.606E+02 -.663E-12 -.176E-12 0.455E-12 -.456E+01 0.000E+00 -.606E+02 0.113E-03 -.204E-12 -.396E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.18903 4.97172 4.26097 0.179779 0.067641 0.064110
21.98948 2.23875 4.26097 0.179779 -0.067641 0.064110
1.40063 1.41003 4.29612 -0.006952 -0.077494 0.288335
15.20108 5.80044 4.29612 -0.006952 0.077494 0.288335
10.84619 1.41148 8.58011 -0.017901 -0.027739 0.003507
24.64664 5.79899 8.58011 -0.017901 0.027739 0.003507
3.81649 4.99355 8.68618 -0.134830 -0.087440 0.493102
17.61694 2.21692 8.68618 -0.134830 0.087440 0.493102
2.11247 2.50686 5.04656 0.109266 0.183093 0.016427
15.91292 4.70361 5.04656 0.109266 -0.183093 0.016427
7.74737 4.94654 5.66069 -0.165549 0.002193 -0.018785
21.54782 2.26393 5.66069 -0.165549 -0.002193 -0.018785
9.57675 5.44068 4.10985 0.167608 -0.225147 0.111258
23.37720 1.76979 4.10985 0.167608 0.225147 0.111258
8.03221 3.64322 3.60619 -0.195364 -0.066029 -0.080016
21.83266 3.56725 3.60619 -0.195364 0.066029 -0.080016
26.11565 6.99656 3.20480 0.020184 0.143301 0.126273
12.31520 0.21391 3.20480 0.020184 -0.143301 0.126273
1.01462 3.40210 7.55557 0.027510 -0.040109 0.008040
14.81507 3.80837 7.55557 0.027510 0.040109 0.008040
26.97039 4.18372 3.47332 -0.108795 -0.209478 0.115194
13.16994 3.02675 3.47332 -0.108795 0.209478 0.115194
10.31609 2.33248 2.93814 -0.098862 0.220331 0.087053
24.11654 4.87799 2.93814 -0.098862 -0.220331 0.087053
4.76621 2.98543 5.64377 0.132035 -0.263350 0.175852
18.56666 4.22504 5.64377 0.132035 0.263350 0.175852
4.79509 3.35322 3.13889 -0.272585 0.257979 0.109553
18.59554 3.85725 3.13889 -0.272585 -0.257979 0.109553
2.35503 5.00289 4.10266 0.058008 -0.051956 0.201296
16.15548 2.20758 4.10266 0.058008 0.051956 0.201296
4.55267 6.05319 9.38387 0.107305 0.001559 -0.040820
18.35312 1.15728 9.38387 0.107305 -0.001559 -0.040820
7.34252 6.01843 3.52218 0.338475 0.359864 -0.187600
21.14297 1.19204 3.52218 0.338475 -0.359864 -0.187600
10.10527 2.45830 7.80424 -0.195093 0.174277 0.033294
23.90572 4.75217 7.80424 -0.195093 -0.174277 0.033294
1.84650 1.33059 2.90462 0.028414 -0.088589 -0.015941
15.64695 5.87988 2.90462 0.028414 0.088589 -0.015941
10.42441 1.31702 9.95838 0.135249 0.027059 0.027629
24.22486 5.89345 9.95838 0.135249 -0.027059 0.027629
4.29113 4.90817 7.24560 0.147118 0.124442 -0.314743
18.09158 2.30230 7.24560 0.147118 -0.124442 -0.314743
27.51970 1.69830 4.39935 -0.120595 0.129009 -0.071371
13.71925 5.51217 4.39935 -0.120595 -0.129009 -0.071371
12.33614 1.76361 8.46940 0.140244 0.027178 0.142461
26.13659 5.44686 8.46940 0.140244 -0.027178 0.142461
2.35462 5.33203 8.67775 -0.031017 -0.011890 -0.074850
16.15507 1.87844 8.67775 -0.031017 0.011890 -0.074850
1.64638 0.12130 5.03480 0.008032 -0.104144 0.057700
15.44683 7.08917 5.03480 0.008032 0.104144 0.057700
10.68998 0.11389 7.83826 -0.114162 -0.315878 -0.053081
24.49043 7.09658 7.83826 -0.114162 0.315878 -0.053081
3.97549 3.66012 9.33012 0.059650 0.065077 -0.119478
17.77594 3.55035 9.33012 0.059650 -0.065077 -0.119478
11.10113 3.41735 5.56812 -0.167735 0.178883 -0.110134
24.90158 3.79312 5.56812 -0.167735 -0.178883 -0.110134
1.81323 0.54667 7.84595 -0.023097 0.009279 0.007049
15.61368 6.66380 7.84595 -0.023097 -0.009279 0.007049
10.28752 0.54214 5.28982 0.014352 -0.128239 -0.064306
24.08797 6.66833 5.28982 0.014352 0.128239 -0.064306
12.85882 4.12101 9.59897 -0.095305 -0.079477 -0.103650
26.65927 3.08946 9.59897 -0.095305 0.079477 -0.103650
26.95442 5.76042 5.88467 0.032107 0.066771 0.118524
13.15397 1.45005 5.88467 0.032107 -0.066771 0.118524
12.82522 5.87495 7.25786 -0.051361 0.004515 -0.033740
26.62567 1.33552 7.25786 -0.051361 -0.004515 -0.033740
1.85647 2.29440 10.15594 0.000680 0.120537 -0.279613
15.65692 4.91607 10.15594 0.000680 -0.120537 -0.279613
5.12257 6.39309 2.69895 -0.276346 -0.157875 0.210722
18.92302 0.81738 2.69895 -0.276346 0.157875 0.210722
7.21433 6.67283 9.88388 0.098274 -0.187408 -0.080283
21.01478 0.53764 9.88388 0.098274 0.187408 -0.080283
7.43295 2.80308 7.19561 -0.017535 -0.107842 0.165589
21.23340 4.40739 7.19561 -0.017535 0.107842 0.165589
7.39387 7.14548 7.34981 0.021533 0.015039 -0.040281
21.19432 0.06499 7.34981 0.021533 -0.015039 -0.040281
4.71643 7.18827 5.89647 0.024368 -0.213220 -0.096608
18.51688 0.02220 5.89647 0.024368 0.213220 -0.096608
7.15030 3.52633 10.16238 -0.034991 -0.144950 -0.668494
20.95075 3.68414 10.16238 -0.034991 0.144950 -0.668494
5.07268 1.39366 8.33853 0.102760 -0.043099 0.016525
18.87313 5.81681 8.33853 0.102760 0.043099 0.016525
6.84699 1.36985 4.53817 0.290244 -0.029882 0.155965
20.64744 5.84062 4.53817 0.290244 0.029882 0.155965
9.39799 4.99505 8.86954 0.041382 -0.038100 -0.197444
23.19844 2.21542 8.86954 0.041382 0.038100 -0.197444
13.59642 7.02211 9.89089 -0.097450 0.073414 -0.070933
27.39687 0.18836 9.89089 -0.097450 -0.073414 -0.070933
26.66513 6.85366 2.41978 0.097129 -0.059355 0.022103
12.86468 0.35681 2.41978 0.097129 0.059355 0.022103
1.46446 3.19177 6.71429 -0.031886 -0.119563 -0.084423
15.26491 4.01870 6.71429 -0.031886 0.119563 -0.084423
26.57354 0.54820 3.68959 -0.031202 -0.119812 -0.111112
12.77309 6.66227 3.68959 -0.031202 0.119812 -0.111112
1.52137 4.16068 7.98760 -0.106513 -0.034324 -0.027855
15.32182 3.04979 7.98760 -0.106513 0.034324 -0.027855
27.12111 3.32181 3.97276 0.046497 0.175267 -0.138108
13.32066 3.88866 3.97276 0.046497 -0.175267 -0.138108
26.83738 3.88388 2.55977 -0.105568 0.005843 0.023481
13.03693 3.32659 2.55977 -0.105568 -0.005843 0.023481
9.48930 2.85950 3.14334 0.142817 -0.048464 -0.005547
23.28975 4.35097 3.14334 0.142817 0.048464 -0.005547
24.07921 5.12737 2.00600 -0.045390 0.118380 -0.041838
10.27876 2.08310 2.00600 -0.045390 -0.118380 -0.041838
26.67781 1.54696 6.30769 0.066687 0.078454 0.023018
12.87736 5.66351 6.30769 0.066687 -0.078454 0.023018
3.88968 2.52351 5.62652 -0.150398 0.029637 0.008654
17.69013 4.68696 5.62652 -0.150398 -0.029637 0.008654
4.62804 3.76013 6.32191 -0.018169 -0.071705 0.008665
18.42849 3.45034 6.32191 -0.018169 0.071705 0.008665
5.38298 2.76348 2.65073 0.281033 0.097465 0.102406
19.18343 4.44699 2.65073 0.281033 -0.097465 0.102406
4.90268 3.19683 4.17637 0.072367 -0.249259 0.113385
18.70313 4.01364 4.17637 0.072367 0.249259 0.113385
2.15258 4.14429 4.58467 -0.233825 -0.085197 -0.102930
15.95303 3.06618 4.58467 -0.233825 0.085197 -0.102930
7.43919 2.15726 4.38470 -0.243781 -0.074923 -0.048892
21.23964 5.05321 4.38470 -0.243781 0.074923 -0.048892
10.70242 3.18780 6.46421 0.113827 -0.127470 -0.081099
24.50287 4.02267 6.46421 0.113827 0.127470 -0.081099
10.58193 4.16163 5.18857 0.114407 -0.086997 -0.032505
24.38238 3.04884 5.18857 0.114407 0.086997 -0.032505
2.03709 6.88074 8.27823 -0.055522 0.040404 -0.016937
15.83754 0.32973 8.27823 -0.055522 -0.040404 -0.016937
10.07313 6.87676 4.87428 -0.024358 0.208336 -0.117336
23.87358 0.33371 4.87428 -0.024358 -0.208336 -0.117336
12.63108 3.25909 9.12286 0.137466 0.119233 0.091550
26.43153 3.95138 9.12286 0.137466 -0.119233 0.091550
1.87463 0.37629 6.88350 -0.034511 0.125521 -0.061464
15.67508 6.83418 6.88350 -0.034511 -0.125521 -0.061464
10.29834 0.36934 6.28179 0.108428 0.149733 -0.089720
24.09879 6.84113 6.28179 0.108428 -0.149733 -0.089720
12.71466 3.94813 10.53930 -0.048209 -0.033113 0.039408
26.51511 3.26234 10.53930 -0.048209 0.033113 0.039408
0.07115 6.42066 5.79091 -0.077453 0.025653 -0.044260
13.87160 0.78981 5.79091 -0.077453 -0.025653 -0.044260
11.98671 6.39171 7.43421 0.129013 0.014502 0.045711
25.78716 0.81876 7.43421 0.129013 -0.014502 0.045711
2.66273 2.85587 9.94204 -0.109296 -0.025915 -0.033858
16.46318 4.35460 9.94204 -0.109296 0.025915 -0.033858
12.95153 1.53719 6.86456 -0.032290 0.094439 -0.192950
26.75198 5.67328 6.86456 -0.032290 -0.094439 -0.192950
6.24654 6.14881 3.18717 -0.118711 -0.269928 -0.198348
20.04699 1.06166 3.18717 -0.118711 0.269928 -0.198348
6.44651 6.06930 9.98816 0.036238 0.090173 0.029580
20.24696 1.14117 9.98816 0.036238 -0.090173 0.029580
8.33766 2.54588 7.52049 0.070377 -0.023567 -0.114805
22.13811 4.66459 7.52049 0.070377 0.023567 -0.114805
5.01306 0.13564 2.57233 -0.077765 0.016362 0.033406
18.81351 7.07483 2.57233 -0.077765 -0.016362 0.033406
7.18166 0.11687 10.59155 0.001993 0.112851 0.123292
20.98211 7.09360 10.59155 0.001993 -0.112851 0.123292
7.54824 3.67469 6.74304 0.036290 -0.042472 -0.082625
21.34869 3.53578 6.74304 0.036290 0.042472 -0.082625
7.66434 6.33599 6.87114 0.034012 -0.029820 0.048487
21.46479 0.87448 6.87114 0.034012 0.029820 0.048487
4.55255 6.33898 6.42619 0.022132 0.143496 0.000338
18.35300 0.87149 6.42619 0.022132 -0.143496 0.000338
6.93665 2.65227 10.52905 -0.053665 0.024714 -0.131292
20.73710 4.55820 10.52905 -0.053665 -0.024714 -0.131292
7.42754 6.94870 8.34890 -0.082534 0.108350 -0.108731
21.22799 0.26177 8.34890 -0.082534 -0.108350 -0.108731
4.71365 6.94510 4.95411 0.078044 0.048385 0.082281
18.51410 0.26537 4.95411 0.078044 -0.048385 0.082281
7.23324 3.37153 9.18116 -0.034201 0.145199 0.889029
21.03369 3.83894 9.18116 -0.034201 -0.145199 0.889029
4.79755 0.56897 8.80864 -0.015592 -0.023252 -0.097003
18.59800 6.64150 8.80864 -0.015592 0.023252 -0.097003
7.39150 0.57391 4.32851 -0.158768 0.072370 -0.037430
21.19195 6.63656 4.32851 -0.158768 -0.072370 -0.037430
9.91865 4.19583 8.65663 -0.045894 0.064901 0.046982
23.71910 3.01464 8.65663 -0.045894 -0.064901 0.046982
2.03626 5.83816 4.57240 -0.204277 0.141049 -0.106920
15.83671 1.37231 4.57240 -0.204277 -0.141049 -0.106920
9.96650 5.76248 8.65764 -0.085274 -0.011301 -0.001236
23.76695 1.44799 8.65764 -0.085274 0.011301 -0.001236
4.70574 2.19121 8.79487 -0.043833 0.102733 -0.099683
18.50619 5.01926 8.79487 -0.043833 -0.102733 -0.099683
13.02182 6.86157 10.65657 -0.133746 0.045509 -0.083326
26.82227 0.34890 10.65657 -0.133746 -0.045509 -0.083326
13.16343 0.57473 9.39115 0.132345 -0.124390 0.074318
26.96388 6.63574 9.39115 0.132345 0.124390 0.074318
15.65531 5.12603 11.09350 0.100163 0.080790 0.275469
1.85486 2.08444 11.09350 0.100163 -0.080790 0.275469
11.69954 1.79124 4.45673 -0.045702 0.036752 0.150156
25.49999 5.41923 4.45673 -0.045702 -0.036752 0.150156
3.83292 5.02098 2.95192 0.513382 0.001299 -0.053511
17.63337 2.18949 2.95192 0.513382 -0.001299 -0.053511
6.14185 1.31900 6.61438 -0.000952 0.131243 0.132755
19.94230 5.89147 6.61438 -0.000952 -0.131243 0.132755
14.22598 5.40062 8.70387 0.055587 0.026360 -0.032015
0.42553 1.80985 8.70387 0.055587 -0.026360 -0.032015
-----------------------------------------------------------------------------------
total drift: 0.000715 0.000000 -0.002561
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1007.1759809193 eV
energy without entropy= -1007.1759809193 energy(sigma->0) = -1007.17598092
d Force = 0.3436915E-01[-0.603E-04, 0.688E-01] d Energy = 0.3417051E-01 0.199E-03
d Force =-0.1868103E+02[-0.186E+02,-0.188E+02] d Ewald =-0.1868103E+02 0.644E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1036650E+00 (-0.1259361E+01)
number of electron 640.0000018 magnetization
augmentation part 48.7883942 magnetization
free energy = -0.998105241060E+03 energy without entropy= -0.998105241060E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.2142060E-01 (-0.2572192E-01)
number of electron 640.0000018 magnetization
augmentation part 48.7883039 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0497
1.0497
free energy = -0.998126661663E+03 energy without entropy= -0.998126661663E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.2303145E-02 (-0.7192424E-03)
number of electron 640.0000018 magnetization
augmentation part 48.7865236 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3766
1.0377 1.7155
free energy = -0.998124358518E+03 energy without entropy= -0.998124358518E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.7669629E-03 (-0.3040601E-03)
number of electron 640.0000018 magnetization
augmentation part 48.7866355 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3508
2.1228 0.9647 0.9647
free energy = -0.998123591555E+03 energy without entropy= -0.998123591555E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.3273319E-04 (-0.6695820E-04)
number of electron 640.0000018 magnetization
augmentation part 48.7862770 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3096
2.2666 1.0624 1.0624 0.8472
free energy = -0.998123558822E+03 energy without entropy= -0.998123558822E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.9623152E-05 (-0.1598842E-04)
number of electron 640.0000018 magnetization
augmentation part 48.7864442 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3288
2.4246 1.1747 1.1747 0.9350 0.9350
free energy = -0.998123568445E+03 energy without entropy= -0.998123568445E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2331940E-04 (-0.1522500E-05)
number of electron 640.0000018 magnetization
augmentation part 48.7865508 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4293
2.6652 1.9078 1.1404 0.9428 0.9599 0.9599
free energy = -0.998123591765E+03 energy without entropy= -0.998123591765E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.5494364E-04 (-0.2532314E-05)
number of electron 640.0000018 magnetization
augmentation part 48.7865907 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4401
2.8131 1.9708 1.3652 1.0073 1.0073 0.9586 0.9586
free energy = -0.998123646708E+03 energy without entropy= -0.998123646708E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.5598267E-04 (-0.2309299E-05)
number of electron 640.0000018 magnetization
augmentation part 48.7865765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4412
3.0370 2.1517 1.3416 1.3416 0.9789 0.9789 0.8500 0.8500
free energy = -0.998123702691E+03 energy without entropy= -0.998123702691E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.3994800E-04 (-0.6024596E-06)
number of electron 640.0000018 magnetization
augmentation part 48.7865864 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5110
3.5190 2.3476 1.5231 1.2402 0.9359 0.9936 0.9936 1.0230 1.0230
free energy = -0.998123742639E+03 energy without entropy= -0.998123742639E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.3148819E-04 (-0.1878909E-06)
number of electron 640.0000018 magnetization
augmentation part 48.7865768 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6664
4.8064 2.6139 1.5667 1.5667 1.0015 1.0015 1.1636 1.1636 0.8901 0.8901
free energy = -0.998123774127E+03 energy without entropy= -0.998123774127E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.2826100E-04 (-0.1307772E-06)
number of electron 640.0000018 magnetization
augmentation part 48.7865766 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6348
4.8100 2.5914 1.8997 1.8997 0.9919 0.9919 1.1007 1.1007 0.8276 0.8848
0.8848
free energy = -0.998123802388E+03 energy without entropy= -0.998123802388E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1368725E-04 ( 0.3684932E-07)
number of electron 640.0000018 magnetization
augmentation part 48.7865724 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6877
5.1095 2.7453 2.5098 2.1028 0.9916 0.9916 1.1344 1.0667 0.8873 0.8873
0.9132 0.9132
free energy = -0.998123816076E+03 energy without entropy= -0.998123816076E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.1362516E-04 ( 0.8173187E-07)
number of electron 640.0000018 magnetization
augmentation part 48.7865749 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7169
5.7680 3.0646 2.5023 1.7650 1.4069 1.0442 1.0442 0.9777 0.9777 1.0646
0.9619 0.9619 0.7808
free energy = -0.998123829701E+03 energy without entropy= -0.998123829701E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.5593727E-05 ( 0.1309243E-06)
number of electron 640.0000018 magnetization
augmentation part 48.7865749 magnetization
free energy = -0.998123835295E+03 energy without entropy= -0.998123835294E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
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186 -42.6656 187 -45.2324 188 -45.2324 189 -42.4971 190 -42.4971
191 -41.9600 192 -41.9600
E-fermi : -2.7294 XC(G=0): -3.5890 alpha+bet : -2.5444
Fermi energy: -2.7294080244
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102348
Edisp (eV): -9.17977
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 135925.81361138323.07285************ 0.00000 -0.00000 -456.29554
Hartree147134.89358147881.94685************ 0.00000 -0.00000 -1.30005
E(xc) -2948.58048 -2938.09220 -2939.25146 -0.00000 0.00000 -1.77474
Local ************************278022.05409 -0.00000 0.00000 313.90531
n-local -1704.11933 -1696.34972 -1687.90723 0.00000 0.00000 -8.21672
augment 447.68439 417.70863 413.16334 0.00000 -0.00000 9.78740
Kinetic 12595.61295 12133.90456 12069.38385 0.00000 -0.00000 143.45273
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.66877 -12.78776 -9.77434 0.00000 0.00000 -0.21499
-------------------------------------------------------------------------------------
Total -0.99463 -7.42909 -9.81499 0.00000 0.00000 -0.65660
in kB -0.34814 -2.60035 -3.43547 0.00000 0.00000 -0.22983
external pressure = -2.13 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.616E+01 0.401E+02 -.160E+02 -.729E+01 -.457E+02 0.198E+02 0.113E+01 0.568E+01 -.382E+01 0.266E-05 0.587E-05 -.564E-04
0.616E+01 -.401E+02 -.160E+02 -.729E+01 0.457E+02 0.198E+02 0.113E+01 -.568E+01 -.382E+01 0.266E-05 -.587E-05 -.564E-04
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0.396E+01 0.180E+02 0.136E+03 -.391E+01 -.199E+02 -.144E+03 0.397E-02 0.186E+01 0.814E+01 -.626E-06 -.430E-05 -.293E-04
0.396E+01 -.180E+02 0.136E+03 -.391E+01 0.199E+02 -.144E+03 0.397E-02 -.186E+01 0.814E+01 -.626E-06 0.430E-05 -.293E-04
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0.180E+02 0.420E+02 -.133E+03 -.201E+02 -.487E+02 0.136E+03 0.212E+01 0.670E+01 -.368E+01 -.723E-05 -.710E-05 -.354E-04
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0.471E+01 -.401E+00 -.185E+03 -.450E+01 0.192E+00 0.184E+03 -.192E+00 0.232E+00 0.595E+00 0.723E-04 0.595E-06 -.415E-04
0.471E+01 0.401E+00 -.185E+03 -.450E+01 -.192E+00 0.184E+03 -.192E+00 -.232E+00 0.595E+00 0.723E-04 -.595E-06 -.415E-04
-----------------------------------------------------------------------------------------------
0.636E+01 0.870E-10 0.625E+02 -.105E-11 -.717E-13 0.733E-11 -.636E+01 0.000E+00 -.625E+02 0.544E-03 -.111E-12 -.153E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.18898 4.97143 4.26018 0.050195 -0.054260 -0.006354
21.98943 2.23904 4.26018 0.050195 0.054260 -0.006354
1.40145 1.40880 4.29673 0.038062 -0.008663 0.117118
15.20190 5.80167 4.29673 0.038062 0.008663 0.117118
10.84635 1.41024 8.57933 0.090741 -0.010012 -0.199513
24.64680 5.80023 8.57933 0.090741 0.010012 -0.199513
3.81553 4.99097 8.68911 -0.055432 0.113840 0.066728
17.61598 2.21950 8.68911 -0.055432 -0.113840 0.066728
2.11437 2.50833 5.04438 0.077564 0.153669 0.039085
15.91482 4.70214 5.04438 0.077564 -0.153669 0.039085
7.74068 4.94487 5.65721 -0.153122 0.027726 -0.023255
21.54113 2.26560 5.65721 -0.153122 -0.027726 -0.023255
9.57413 5.43817 4.10876 0.284896 -0.209897 0.133272
23.37458 1.77230 4.10876 0.284896 0.209897 0.133272
8.02618 3.64130 3.60446 -0.179396 0.049644 -0.053156
21.82663 3.56917 3.60446 -0.179396 -0.049644 -0.053156
26.11607 6.99818 3.20591 0.025131 0.038319 -0.000235
12.31562 0.21229 3.20591 0.025131 -0.038319 -0.000235
1.01545 3.39842 7.55627 0.025018 -0.039317 -0.023997
14.81590 3.81205 7.55627 0.025018 0.039317 -0.023997
26.96551 4.18156 3.47379 -0.112561 -0.096547 0.050844
13.16506 3.02891 3.47379 -0.112561 0.096547 0.050844
10.31584 2.34019 2.93968 0.061591 0.061524 -0.134123
24.11629 4.87028 2.93968 0.061591 -0.061524 -0.134123
4.77077 2.97868 5.65074 0.020676 -0.298025 0.134061
18.57122 4.23179 5.65074 0.020676 0.298025 0.134061
4.78989 3.35156 3.14667 -0.003367 -0.040909 0.019353
18.59034 3.85891 3.14667 -0.003367 0.040909 0.019353
2.35860 5.00295 4.10191 -0.173996 0.013720 0.497053
16.15905 2.20752 4.10191 -0.173996 -0.013720 0.497053
4.55310 6.05160 9.38194 0.103126 0.012308 0.017987
18.35355 1.15887 9.38194 0.103126 -0.012308 0.017987
7.35124 6.02601 3.51695 0.256414 0.333013 -0.207841
21.15169 1.18446 3.51695 0.256414 -0.333013 -0.207841
10.10543 2.45895 7.80464 -0.172156 0.133049 0.038079
23.90588 4.75152 7.80464 -0.172156 -0.133049 0.038079
1.84781 1.32772 2.90387 0.012569 -0.096179 0.072215
15.64826 5.88275 2.90387 0.012569 0.096179 0.072215
10.42761 1.31528 9.95508 0.073031 0.012179 0.201546
24.22806 5.89519 9.95508 0.073031 -0.012179 0.201546
4.29304 4.91027 7.24162 0.085537 0.102721 -0.118833
18.09349 2.30020 7.24162 0.085537 -0.102721 -0.118833
27.52087 1.69954 4.39392 -0.109069 0.115695 -0.014363
13.72042 5.51093 4.39392 -0.109069 -0.115695 -0.014363
12.33768 1.76417 8.46762 0.091344 0.005226 0.144198
26.13813 5.44630 8.46762 0.091344 -0.005226 0.144198
2.35491 5.33107 8.67284 -0.063407 -0.011142 -0.024961
16.15536 1.87940 8.67284 -0.063407 0.011142 -0.024961
1.64864 0.12235 5.03690 -0.019539 -0.130810 0.096013
15.44909 7.08812 5.03690 -0.019539 0.130810 0.096013
10.69123 0.11127 7.83691 -0.117039 -0.247304 -0.030651
24.49168 7.09920 7.83691 -0.117039 0.247304 -0.030651
3.97447 3.66115 9.32713 0.082060 -0.109575 -0.015779
17.77492 3.54932 9.32713 0.082060 0.109575 -0.015779
11.09935 3.41905 5.56514 -0.080647 0.031073 -0.003836
24.89980 3.79142 5.56514 -0.080647 -0.031073 -0.003836
1.81206 0.54758 7.84627 -0.021341 0.008873 -0.014630
15.61251 6.66289 7.84627 -0.021341 -0.008873 -0.014630
10.28805 0.54280 5.28792 0.027811 -0.073806 -0.053974
24.08850 6.66767 5.28792 0.027811 0.073806 -0.053974
12.85733 4.12060 9.59887 -0.089409 -0.050582 0.008653
26.65778 3.08987 9.59887 -0.089409 0.050582 0.008653
26.95342 5.76010 5.88536 0.046588 0.066307 0.054061
13.15297 1.45037 5.88536 0.046588 -0.066307 0.054061
12.82614 5.87584 7.25799 0.009532 -0.020970 0.008902
26.62659 1.33463 7.25799 0.009532 0.020970 0.008902
1.85644 2.29848 10.15291 -0.092920 -0.031750 0.133418
15.65689 4.91199 10.15291 -0.092920 0.031750 0.133418
5.11906 6.39323 2.70017 -0.153894 -0.093178 0.192388
18.91951 0.81724 2.70017 -0.153894 0.093178 0.192388
7.21466 6.67410 9.88062 0.130107 -0.012795 0.087493
21.01511 0.53637 9.88062 0.130107 0.012795 0.087493
7.43509 2.80165 7.19844 -0.037616 -0.042680 0.116975
21.23554 4.40882 7.19844 -0.037616 0.042680 0.116975
7.39500 7.14562 7.34843 0.019454 0.023806 -0.021317
21.19545 0.06485 7.34843 0.019454 -0.023806 -0.021317
4.71763 7.18661 5.89756 0.038185 -0.123662 0.047809
18.51808 0.02386 5.89756 0.038185 0.123662 0.047809
7.14464 3.52357 10.16381 -0.024548 0.012559 -0.450954
20.94509 3.68690 10.16381 -0.024548 -0.012559 -0.450954
5.07317 1.39360 8.33736 0.072435 0.064235 0.061851
18.87362 5.81687 8.33736 0.072435 -0.064235 0.061851
6.84968 1.36833 4.54302 0.168631 -0.015414 0.168967
20.65013 5.84214 4.54302 0.168631 0.015414 0.168967
9.39674 4.99468 8.86184 -0.047796 0.004529 -0.159391
23.19719 2.21579 8.86184 -0.047796 -0.004529 -0.159391
13.59388 7.02136 9.89094 -0.091059 0.041210 -0.021612
27.39433 0.18911 9.89094 -0.091059 -0.041210 -0.021612
26.66967 6.85260 2.42187 0.045560 -0.042306 0.097449
12.86922 0.35787 2.42187 0.045560 0.042306 0.097449
1.46419 3.19062 6.71312 -0.037482 -0.115599 -0.062101
15.26464 4.01985 6.71312 -0.037482 0.115599 -0.062101
26.57261 0.54766 3.68950 0.008621 -0.048568 -0.069640
12.77216 6.66281 3.68950 0.008621 0.048568 -0.069640
1.51797 4.16010 7.98665 -0.088396 -0.029197 -0.029089
15.31842 3.05037 7.98665 -0.088396 0.029197 -0.029089
27.12445 3.32415 3.97214 0.048929 0.077111 -0.097662
13.32400 3.88632 3.97214 0.048929 -0.077111 -0.097662
26.83142 3.88300 2.55986 -0.098700 -0.001355 0.038389
13.03097 3.32747 2.55986 -0.098700 0.001355 0.038389
9.49106 2.86098 3.14558 -0.006031 0.037365 0.012872
23.29151 4.34949 3.14558 -0.006031 -0.037365 0.012872
24.07559 5.13057 2.00672 -0.050952 0.062007 0.147265
10.27514 2.07990 2.00672 -0.050952 -0.062007 0.147265
26.67707 1.54867 6.30946 0.064210 0.088193 -0.025234
12.87662 5.66180 6.30946 0.064210 -0.088193 -0.025234
3.88696 2.52558 5.62326 -0.061696 0.057369 0.035684
17.68741 4.68489 5.62326 -0.061696 -0.057369 0.035684
4.62774 3.76348 6.31781 -0.007723 -0.085219 0.044192
18.42819 3.44699 6.31781 -0.007723 0.085219 0.044192
5.39502 2.76827 2.66058 0.101034 0.277074 0.195676
19.19547 4.44220 2.66058 0.101034 -0.277074 0.195676
4.90405 3.18124 4.18305 0.028107 -0.153646 0.099416
18.70450 4.02923 4.18305 0.028107 0.153646 0.099416
2.13878 4.14480 4.58767 -0.125743 0.038500 -0.249151
15.93923 3.06567 4.58767 -0.125743 -0.038500 -0.249151
7.43353 2.15822 4.38261 -0.176638 -0.041608 -0.054027
21.23398 5.05225 4.38261 -0.176638 0.041608 -0.054027
10.70357 3.18757 6.46260 0.116028 -0.117445 -0.096167
24.50402 4.02290 6.46260 0.116028 0.117445 -0.096167
10.58171 4.16108 5.18961 0.025386 0.042434 -0.100036
24.38216 3.04939 5.18961 0.025386 -0.042434 -0.100036
2.03538 6.88144 8.27710 -0.044221 0.026236 -0.016756
15.83583 0.32903 8.27710 -0.044221 -0.026236 -0.016756
10.07050 6.87958 4.87415 -0.027998 0.155028 -0.149311
23.87095 0.33089 4.87415 -0.027998 -0.155028 -0.149311
12.63468 3.25842 9.12362 0.115477 0.078504 0.064456
26.43513 3.95205 9.12362 0.115477 -0.078504 0.064456
1.87426 0.37891 6.88300 -0.032186 0.125350 -0.039691
15.67471 6.83156 6.88300 -0.032186 -0.125350 -0.039691
10.30094 0.36955 6.27908 0.104545 0.147226 -0.062570
24.10139 6.84092 6.27908 0.104545 -0.147226 -0.062570
12.71164 3.94692 10.54071 -0.032302 -0.015247 -0.050087
26.51209 3.26355 10.54071 -0.032302 0.015247 -0.050087
0.06849 6.42209 5.79230 -0.077313 0.027598 -0.042010
13.86894 0.78838 5.79230 -0.077313 -0.027598 -0.042010
11.98930 6.39175 7.43568 0.074444 0.043478 0.047206
25.78975 0.81872 7.43568 0.074444 -0.043478 0.047206
2.66044 2.85674 9.93859 -0.020132 0.030093 -0.049090
16.46089 4.35373 9.93859 -0.020132 -0.030093 -0.049090
12.95139 1.53910 6.86388 -0.047443 0.097249 -0.134646
26.75184 5.67137 6.86388 -0.047443 -0.097249 -0.134646
6.26025 6.14176 3.17851 -0.110779 -0.237358 -0.147087
20.06070 1.06871 3.17851 -0.110779 0.237358 -0.147087
6.44953 6.06963 9.98904 -0.003208 0.061659 0.033507
20.24998 1.14084 9.98904 -0.003208 -0.061659 0.033507
8.34133 2.54671 7.51742 0.098738 -0.049260 -0.086743
22.14178 4.66376 7.51742 0.098738 0.049260 -0.086743
5.01241 0.13696 2.57667 -0.078764 -0.014295 0.032928
18.81286 7.07351 2.57667 -0.078764 0.014295 0.032928
7.18392 0.12075 10.59174 0.007513 -0.037192 -0.035272
20.98437 7.08972 10.59174 0.007513 0.037192 -0.035272
7.55030 3.67176 6.74103 0.013309 -0.075477 -0.057031
21.35075 3.53871 6.74103 0.013309 0.075477 -0.057031
7.66633 6.33384 6.87532 0.030098 -0.036066 0.026931
21.46678 0.87663 6.87532 0.030098 0.036066 0.026931
4.55361 6.33953 6.43058 0.014587 0.105135 -0.010744
18.35406 0.87094 6.43058 0.014587 -0.105135 -0.010744
6.93330 2.64993 10.52553 -0.081605 -0.089495 -0.078261
20.73375 4.56054 10.52553 -0.081605 0.089495 -0.078261
7.42452 6.95053 8.34778 -0.076072 0.112257 -0.108411
21.22497 0.25994 8.34778 -0.076072 -0.112257 -0.108411
4.71665 6.94597 4.95780 0.072254 -0.005750 -0.057949
18.51710 0.26450 4.95780 0.072254 0.005750 -0.057949
7.23487 3.37471 9.18905 -0.010680 0.105265 0.614662
21.03532 3.83576 9.18905 -0.010680 -0.105265 0.614662
4.79704 0.57011 8.80637 -0.027502 -0.059776 -0.074974
18.59749 6.64036 8.80637 -0.027502 0.059776 -0.074974
7.38883 0.57284 4.32620 -0.103255 0.030994 -0.050004
21.18928 6.63763 4.32620 -0.103255 -0.030994 -0.050004
9.91904 4.19649 8.65877 0.009900 -0.001621 0.020680
23.71949 3.01398 8.65877 0.009900 0.001621 0.020680
2.02229 5.83886 4.57530 -0.050992 -0.033384 -0.282321
15.82274 1.37161 4.57530 -0.050992 0.033384 -0.282321
9.96517 5.76314 8.65769 -0.056807 0.010669 -0.015237
23.76562 1.44733 8.65769 -0.056807 -0.010669 -0.015237
4.70405 2.19257 8.79364 -0.005208 0.025563 -0.144216
18.50450 5.01790 8.79364 -0.005208 -0.025563 -0.144216
13.01381 6.86418 10.65394 -0.113293 0.043250 -0.105791
26.81426 0.34629 10.65394 -0.113293 -0.043250 -0.105791
13.16715 0.57509 9.39009 0.107904 -0.091170 0.046814
26.96760 6.63538 9.39009 0.107904 0.091170 0.046814
15.66059 5.12740 11.09682 0.099157 -0.002491 -0.100815
1.86014 2.08307 11.09682 0.099157 0.002491 -0.100815
11.70002 1.79319 4.45483 -0.049184 0.029996 0.156870
25.50047 5.41728 4.45483 -0.049184 -0.029996 0.156870
3.84459 5.02263 2.96282 0.400618 -0.017379 -0.035009
17.64504 2.18784 2.96282 0.400618 0.017379 -0.035009
6.14101 1.31993 6.61495 -0.002177 0.127175 0.110983
19.94146 5.89054 6.61495 -0.002177 -0.127175 0.110983
14.22777 5.40107 8.70482 0.025675 0.027285 -0.038141
0.42732 1.80940 8.70482 0.025675 -0.027285 -0.038141
-----------------------------------------------------------------------------------
total drift: 0.000394 0.000000 -0.004640
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1007.3036049229 eV
energy without entropy= -1007.3036049229 energy(sigma->0) = -1007.30360492
d Force = 0.1275440E+00[ 0.944E-01, 0.161E+00] d Energy = 0.1276240E+00-0.800E-04
d Force =-0.5318214E+02[-0.530E+02,-0.534E+02] d Ewald =-0.5318147E+02-0.678E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.127624 1 .order -0.127544 -0.160643 -0.094445
(g-gl).g = 0.553E+00 g.g = 0.546E+00 gl.gl = 0.107E+01
g(Force) = 0.546E+00 g(Stress)= 0.000E+00 ortho =-0.358E-03
gamma = 0.51765
trial = 0.29436
opt step = 0.71433 (harmonic = 0.71433) maximal distance =0.03783500
next E = -1007.370898 (d E = -0.19492)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2045852E-01 (-0.2562815E+01)
number of electron 640.0000029 magnetization
augmentation part 48.7908358 magnetization
free energy = -0.998144288221E+03 energy without entropy= -0.998144288221E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4395551E-01 (-0.5262749E-01)
number of electron 640.0000029 magnetization
augmentation part 48.7922447 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0450
1.0450
free energy = -0.998188243733E+03 energy without entropy= -0.998188243733E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.4592376E-02 (-0.1487626E-02)
number of electron 640.0000029 magnetization
augmentation part 48.7883844 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3747
1.0385 1.7108
free energy = -0.998183651356E+03 energy without entropy= -0.998183651356E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1518818E-02 (-0.6260458E-03)
number of electron 640.0000029 magnetization
augmentation part 48.7882759 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3484
2.1197 0.9627 0.9627
free energy = -0.998182132538E+03 energy without entropy= -0.998182132538E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.5961127E-04 (-0.1393909E-03)
number of electron 640.0000029 magnetization
augmentation part 48.7877954 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3079
2.2651 1.0582 1.0582 0.8500
free energy = -0.998182072927E+03 energy without entropy= -0.998182072927E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1539190E-04 (-0.3425663E-04)
number of electron 640.0000029 magnetization
augmentation part 48.7880910 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3281
2.4233 1.1647 1.1647 0.9438 0.9438
free energy = -0.998182088319E+03 energy without entropy= -0.998182088319E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.3877634E-04 (-0.3522717E-05)
number of electron 640.0000029 magnetization
augmentation part 48.7882622 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4243
2.6551 1.8886 1.1487 0.9350 0.9592 0.9592
free energy = -0.998182127095E+03 energy without entropy= -0.998182127095E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.9364869E-04 (-0.4969972E-05)
number of electron 640.0000029 magnetization
augmentation part 48.7883205 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4365
2.7806 1.9568 1.3818 1.0076 1.0076 0.9605 0.9605
free energy = -0.998182220744E+03 energy without entropy= -0.998182220744E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.9341234E-04 (-0.4904126E-05)
number of electron 640.0000029 magnetization
augmentation part 48.7883069 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4033
2.9599 2.0797 1.2894 1.2894 0.9853 0.9853 0.8538 0.7840
free energy = -0.998182314156E+03 energy without entropy= -0.998182314156E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.6325066E-04 (-0.1245469E-05)
number of electron 640.0000029 magnetization
augmentation part 48.7882993 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4629
3.2530 2.2593 1.4762 1.1556 0.9481 1.0061 1.0061 1.0309 1.0309
free energy = -0.998182377407E+03 energy without entropy= -0.998182377407E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.5351994E-04 (-0.3656616E-06)
number of electron 640.0000029 magnetization
augmentation part 48.7882922 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6403
4.6629 2.5901 1.5810 1.5810 1.0058 1.0058 1.0915 1.0915 0.8967 0.8967
free energy = -0.998182430927E+03 energy without entropy= -0.998182430927E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.5482565E-04 (-0.3792543E-06)
number of electron 640.0000029 magnetization
augmentation part 48.7883009 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6705
4.9072 2.5965 1.9174 1.9174 1.0478 1.0478 0.8924 1.0086 1.0086 1.0162
1.0162
free energy = -0.998182485753E+03 energy without entropy= -0.998182485753E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.2953445E-04 (-0.2086846E-06)
number of electron 640.0000029 magnetization
augmentation part 48.7882853 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6588
5.1792 2.5400 2.4251 2.1299 1.0373 1.0373 0.9630 0.9630 1.0399 1.0399
0.9255 0.6252
free energy = -0.998182515287E+03 energy without entropy= -0.998182515287E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1640385E-04 ( 0.5623840E-07)
number of electron 640.0000029 magnetization
augmentation part 48.7882861 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6870
5.6580 2.7953 2.4777 1.8558 1.0386 1.0386 1.3044 0.9716 0.9716 0.9338
0.9338 0.9761 0.9761
free energy = -0.998182531691E+03 energy without entropy= -0.998182531691E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1002624E-04 ( 0.1133026E-06)
number of electron 640.0000029 magnetization
augmentation part 48.7882851 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7499
6.2444 3.4830 2.5975 1.7121 1.7121 1.0909 1.0909 0.9967 0.9967 1.0281
1.0281 0.8954 0.8954 0.7272
free energy = -0.998182541717E+03 energy without entropy= -0.998182541717E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1193029E-04 ( 0.9761600E-07)
number of electron 640.0000029 magnetization
augmentation part 48.7882846 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7686
6.7412 3.5864 2.6176 1.7190 1.2727 1.2727 1.4631 1.1036 1.1036 0.9613
0.9613 0.9903 0.9903 0.9294 0.8171
free energy = -0.998182553647E+03 energy without entropy= -0.998182553647E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.3056499E-05 ( 0.1444209E-06)
number of electron 640.0000029 magnetization
augmentation part 48.7882846 magnetization
free energy = -0.998182556704E+03 energy without entropy= -0.998182556704E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -98.9844 2 -98.9844 3 -98.6874 4 -98.6874 5 -97.7295
6 -97.7295 7 -97.9065 8 -97.9065 9 -78.4561 10 -78.4561
11 -78.4177 12 -78.4177 13 -78.3861 14 -78.3861 15 -78.6054
16 -78.6054 17 -79.2495 18 -79.2495 19 -77.9421 20 -77.9421
21 -79.1894 22 -79.1894 23 -79.3908 24 -79.3908 25 -79.2467
26 -79.2467 27 -80.2587 28 -80.2587 29 -79.7863 30 -79.7863
31 -77.3333 32 -77.3333 33 -79.2160 34 -79.2160 35 -77.5465
36 -77.5465 37 -77.9950 38 -77.9950 39 -77.0545 40 -77.0545
41 -77.7037 42 -77.7037 43 -78.4154 44 -78.4154 45 -77.6283
46 -77.6283 47 -77.5095 48 -77.5095 49 -78.4641 50 -78.4641
51 -77.5279 52 -77.5279 53 -77.6464 54 -77.6464 55 -78.3875
56 -78.3875 57 -77.8274 58 -77.8274 59 -78.0646 60 -78.0646
61 -78.2679 62 -78.2679 63 -78.4115 64 -78.4115 65 -78.0863
66 -78.0863 67 -78.4675 68 -78.4675 69 -79.4213 70 -79.4213
71 -77.6451 72 -77.6451 73 -78.2862 74 -78.2862 75 -77.6672
76 -77.6672 77 -78.8212 78 -78.8212 79 -76.7360 80 -76.7360
81 -77.9871 82 -77.9871 83 -79.1039 84 -79.1039 85 -76.1793
86 -76.1793 87 -78.5443 88 -78.5443 89 -43.4391 90 -43.4391
91 -41.8649 92 -41.8649 93 -42.1894 94 -42.1894 95 -40.9906
96 -40.9906 97 -42.2300 98 -42.2300 99 -43.4116 100 -43.4116
101 -42.5515 102 -42.5515 103 -43.5570 104 -43.5570 105 -42.0487
106 -42.0487 107 -42.5627 108 -42.5627 109 -41.5530 110 -41.5530
111 -44.2384 112 -44.2384 113 -42.3645 114 -42.3645 115 -42.6187
116 -42.6187 117 -42.4138 118 -42.4138 119 -41.3586 120 -41.3586
121 -42.2388 122 -42.2388 123 -40.9902 124 -40.9902 125 -41.6449
126 -41.6449 127 -41.1798 128 -41.1798 129 -41.6632 130 -41.6632
131 -41.1605 132 -41.1605 133 -42.4825 134 -42.4825 135 -42.2082
136 -42.2082 137 -41.2886 138 -41.2886 139 -41.5098 140 -41.5098
141 -41.4688 142 -41.4688 143 -41.5399 144 -41.5399 145 -41.1636
146 -41.1636 147 -41.5399 148 -41.5399 149 -43.8371 150 -43.8371
151 -41.8031 152 -41.8031 153 -41.6751 154 -41.6751 155 -41.4720
156 -41.4720 157 -41.6085 158 -41.6085 159 -41.1551 160 -41.1551
161 -40.4401 162 -40.4401 163 -43.1285 164 -43.1285 165 -40.5905
166 -40.5905 167 -41.4515 168 -41.4515 169 -42.7000 170 -42.7000
171 -40.2621 172 -40.2621 173 -42.3879 174 -42.3879 175 -40.1546
176 -40.1546 177 -41.3065 178 -41.3065 179 -42.6595 180 -42.6595
181 -41.4987 182 -41.4987 183 -42.6112 184 -42.6112 185 -42.6807
186 -42.6807 187 -45.0973 188 -45.0973 189 -42.4593 190 -42.4593
191 -41.9780 192 -41.9780
E-fermi : -2.7397 XC(G=0): -3.5910 alpha+bet : -2.5444
Fermi energy: -2.7397358477
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.3901 2.00000
2 -27.3901 2.00000
3 -26.9885 2.00000
4 -26.9885 2.00000
5 -26.2825 2.00000
6 -26.2825 2.00000
7 -26.1699 2.00000
8 -26.1699 2.00000
9 -24.7785 2.00000
10 -24.7785 2.00000
11 -24.1257 2.00000
12 -24.1245 2.00000
13 -24.0934 2.00000
14 -24.0916 2.00000
15 -23.9651 2.00000
16 -23.9634 2.00000
17 -23.9271 2.00000
18 -23.9263 2.00000
19 -23.8345 2.00000
20 -23.8344 2.00000
21 -23.7582 2.00000
22 -23.7572 2.00000
23 -23.6637 2.00000
24 -23.6629 2.00000
25 -23.4577 2.00000
26 -23.4576 2.00000
27 -23.3195 2.00000
28 -23.3194 2.00000
29 -23.2445 2.00000
30 -23.2444 2.00000
31 -23.1752 2.00000
32 -23.1742 2.00000
33 -23.1674 2.00000
34 -23.1673 2.00000
35 -23.0870 2.00000
36 -23.0851 2.00000
37 -23.0751 2.00000
38 -23.0745 2.00000
39 -22.9730 2.00000
40 -22.9722 2.00000
41 -22.9254 2.00000
42 -22.9245 2.00000
43 -22.8739 2.00000
44 -22.8730 2.00000
45 -22.8477 2.00000
46 -22.8425 2.00000
47 -22.8296 2.00000
48 -22.8276 2.00000
49 -22.8169 2.00000
50 -22.8152 2.00000
51 -22.7368 2.00000
52 -22.7359 2.00000
53 -22.6781 2.00000
54 -22.6745 2.00000
55 -22.6335 2.00000
56 -22.6300 2.00000
57 -22.5881 2.00000
58 -22.5871 2.00000
59 -22.4969 2.00000
60 -22.4967 2.00000
61 -22.4592 2.00000
62 -22.4591 2.00000
63 -22.2244 2.00000
64 -22.2243 2.00000
65 -22.0593 2.00000
66 -22.0593 2.00000
67 -22.0267 2.00000
68 -22.0263 2.00000
69 -21.9224 2.00000
70 -21.9211 2.00000
71 -21.9015 2.00000
72 -21.9008 2.00000
73 -21.8820 2.00000
74 -21.8818 2.00000
75 -21.7912 2.00000
76 -21.7912 2.00000
77 -21.4741 2.00000
78 -21.4741 2.00000
79 -20.9115 2.00000
80 -20.9115 2.00000
81 -14.2761 2.00000
82 -14.2761 2.00000
83 -13.0882 2.00000
84 -13.0880 2.00000
85 -12.9115 2.00000
86 -12.9109 2.00000
87 -12.5397 2.00000
88 -12.5388 2.00000
89 -12.4513 2.00000
90 -12.4511 2.00000
91 -12.3648 2.00000
92 -12.3629 2.00000
93 -12.2713 2.00000
94 -12.2708 2.00000
95 -11.9497 2.00000
96 -11.9486 2.00000
97 -11.7428 2.00000
98 -11.7428 2.00000
99 -11.6849 2.00000
100 -11.6833 2.00000
101 -11.6535 2.00000
102 -11.6508 2.00000
103 -11.5512 2.00000
104 -11.5446 2.00000
105 -11.4685 2.00000
106 -11.4659 2.00000
107 -11.3032 2.00000
108 -11.2971 2.00000
109 -11.2068 2.00000
110 -11.1979 2.00000
111 -11.1681 2.00000
112 -11.1447 2.00000
113 -11.1203 2.00000
114 -11.1120 2.00000
115 -11.0629 2.00000
116 -11.0489 2.00000
117 -11.0048 2.00000
118 -10.9923 2.00000
119 -10.9751 2.00000
120 -10.9737 2.00000
121 -10.9345 2.00000
122 -10.9204 2.00000
123 -10.7868 2.00000
124 -10.7717 2.00000
125 -10.7265 2.00000
126 -10.7139 2.00000
127 -10.6179 2.00000
128 -10.6170 2.00000
129 -10.5045 2.00000
130 -10.4912 2.00000
131 -10.4679 2.00000
132 -10.4592 2.00000
133 -10.3732 2.00000
134 -10.3498 2.00000
135 -10.2537 2.00000
136 -10.2441 2.00000
137 -10.2057 2.00000
138 -10.2025 2.00000
139 -10.0140 2.00000
140 -10.0134 2.00000
141 -9.9855 2.00000
142 -9.9832 2.00000
143 -9.8719 2.00000
144 -9.8678 2.00000
145 -9.8489 2.00000
146 -9.8443 2.00000
147 -9.5499 2.00000
148 -9.5331 2.00000
149 -9.4905 2.00000
150 -9.4753 2.00000
151 -9.4337 2.00000
152 -9.4246 2.00000
153 -9.3528 2.00000
154 -9.3486 2.00000
155 -9.3126 2.00000
156 -9.2964 2.00000
157 -9.2033 2.00000
158 -9.1910 2.00000
159 -9.1827 2.00000
160 -9.1827 2.00000
161 -9.0363 2.00000
162 -9.0216 2.00000
163 -8.9512 2.00000
164 -8.9454 2.00000
165 -8.8738 2.00000
166 -8.8435 2.00000
167 -8.8108 2.00000
168 -8.7839 2.00000
169 -8.7347 2.00000
170 -8.7235 2.00000
171 -8.6336 2.00000
172 -8.6214 2.00000
173 -8.5876 2.00000
174 -8.5793 2.00000
175 -8.5573 2.00000
176 -8.5572 2.00000
177 -8.4050 2.00000
178 -8.4003 2.00000
179 -8.2237 2.00000
180 -8.2135 2.00000
181 -8.1498 2.00000
182 -8.1464 2.00000
183 -8.0251 2.00000
184 -8.0192 2.00000
185 -7.9338 2.00000
186 -7.9067 2.00000
187 -7.8722 2.00000
188 -7.8446 2.00000
189 -7.8257 2.00000
190 -7.8034 2.00000
191 -7.7645 2.00000
192 -7.7615 2.00000
193 -7.7007 2.00000
194 -7.6754 2.00000
195 -7.6250 2.00000
196 -7.6131 2.00000
197 -7.5062 2.00000
198 -7.4973 2.00000
199 -7.4091 2.00000
200 -7.3710 2.00000
201 -7.3421 2.00000
202 -7.3382 2.00000
203 -7.2949 2.00000
204 -7.2792 2.00000
205 -7.1695 2.00000
206 -7.1636 2.00000
207 -7.1502 2.00000
208 -7.1408 2.00000
209 -7.0412 2.00000
210 -7.0387 2.00000
211 -6.9038 2.00000
212 -6.8846 2.00000
213 -6.8421 2.00000
214 -6.8413 2.00000
215 -6.7988 2.00000
216 -6.7971 2.00000
217 -6.7219 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
43.413 49.864 0.011 -0.012 -0.011 0.015 -0.017 -0.015
49.864 57.275 0.013 -0.014 -0.013 0.018 -0.019 -0.017
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102398
Edisp (eV): -9.18772
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 136015.73892138416.13646************ 0.00000 0.00000 -458.52701
Hartree147212.76166147958.47272************ -0.00000 -0.00000 -2.86529
E(xc) -2948.64829 -2938.19833 -2939.41487 -0.00000 0.00000 -1.78238
Local ************************278206.15521 -0.00000 0.00000 317.40281
n-local -1703.98305 -1695.67671 -1687.94675 0.00000 -0.00000 -8.31787
augment 447.50034 417.58161 413.45502 0.00000 0.00000 9.82889
Kinetic 12593.40003 12132.27471 12074.37788 0.00000 -0.00000 144.16840
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.70357 -12.79428 -9.80467 0.00000 -0.00000 -0.20431
-------------------------------------------------------------------------------------
Total 0.10796 -6.19473 -10.62489 0.00000 0.00000 -0.29677
in kB 0.03779 -2.16830 -3.71895 0.00000 0.00000 -0.10388
external pressure = -1.95 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.892E+01 0.165E-09 0.650E+02 -.161E-11 0.120E-12 -.136E-11 -.892E+01 0.000E+00 -.650E+02 0.475E-03 -.205E-12 -.184E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.18892 4.97100 4.25905 -0.141033 -0.225574 -0.103724
21.98937 2.23947 4.25905 -0.141033 0.225574 -0.103724
1.40262 1.40706 4.29759 0.101047 0.089526 -0.126760
15.20307 5.80341 4.29759 0.101047 -0.089526 -0.126760
10.84657 1.40846 8.57823 0.245977 0.016194 -0.495023
24.64702 5.80201 8.57823 0.245977 -0.016194 -0.495023
3.81416 4.98729 8.69329 0.048044 0.418204 -0.527746
17.61461 2.22318 8.69329 0.048044 -0.418204 -0.527746
2.11708 2.51043 5.04126 0.032515 0.111918 0.071828
15.91753 4.70004 5.04126 0.032515 -0.111918 0.071828
7.73114 4.94248 5.65223 -0.134148 0.064876 -0.031226
21.53159 2.26799 5.65223 -0.134148 -0.064876 -0.031226
9.57040 5.43458 4.10720 0.458692 -0.187659 0.164760
23.37085 1.77589 4.10720 0.458692 0.187659 0.164760
8.01758 3.63856 3.60199 -0.155233 0.212894 -0.016751
21.81803 3.57191 3.60199 -0.155233 -0.212894 -0.016751
26.11666 7.00049 3.20749 0.031360 -0.115000 -0.181130
12.31621 0.20998 3.20749 0.031360 0.115000 -0.181130
1.01663 3.39317 7.55728 0.022969 -0.036599 -0.069833
14.81708 3.81730 7.55728 0.022969 0.036599 -0.069833
26.95855 4.17847 3.47446 -0.121222 0.063459 -0.041342
13.15810 3.03200 3.47446 -0.121222 -0.063459 -0.041342
10.31547 2.35119 2.94189 0.297919 -0.174593 -0.451968
24.11592 4.85928 2.94189 0.297919 0.174593 -0.451968
4.77727 2.96905 5.66069 -0.153570 -0.338649 0.076649
18.57772 4.24142 5.66069 -0.153570 0.338649 0.076649
4.78247 3.34919 3.15777 0.396803 -0.460092 -0.103246
18.58292 3.86128 3.15777 0.396803 0.460092 -0.103246
2.36370 5.00303 4.10083 -0.526364 0.090184 0.908712
16.16415 2.20744 4.10083 -0.526364 -0.090184 0.908712
4.55371 6.04934 9.37919 0.097183 0.027307 0.101152
18.35416 1.16113 9.37919 0.097183 -0.027307 0.101152
7.36369 6.03681 3.50948 0.137983 0.286357 -0.235856
21.16414 1.17366 3.50948 0.137983 -0.286357 -0.235856
10.10567 2.45987 7.80523 -0.139517 0.074509 0.044877
23.90612 4.75060 7.80523 -0.139517 -0.074509 0.044877
1.84969 1.32362 2.90281 -0.009738 -0.106696 0.196920
15.65014 5.88685 2.90281 -0.009738 0.106696 0.196920
10.43218 1.31280 9.95038 -0.016859 -0.009733 0.455873
24.23263 5.89767 9.95038 -0.016859 0.009733 0.455873
4.29578 4.91327 7.23595 0.003810 0.068626 0.142106
18.09623 2.29720 7.23595 0.003810 -0.068626 0.142106
27.52253 1.70132 4.38619 -0.092334 0.096935 0.066765
13.72208 5.50915 4.38619 -0.092334 -0.096935 0.066765
12.33989 1.76497 8.46507 0.022806 -0.025816 0.146782
26.14034 5.44550 8.46507 0.022806 0.025816 0.146782
2.35531 5.32971 8.66584 -0.107555 -0.010347 0.045719
16.15576 1.88076 8.66584 -0.107555 0.010347 0.045719
1.65187 0.12385 5.03991 -0.058598 -0.169926 0.150783
15.45232 7.08662 5.03991 -0.058598 0.169926 0.150783
10.69301 0.10755 7.83500 -0.121480 -0.150211 0.001081
24.49346 7.10292 7.83500 -0.121480 0.150211 0.001081
3.97301 3.66262 9.32287 0.115823 -0.373309 0.137846
17.77346 3.54785 9.32287 0.115823 0.373309 0.137846
11.09681 3.42148 5.56089 0.048707 -0.187599 0.150798
24.89726 3.78899 5.56089 0.048707 0.187599 0.150798
1.81040 0.54887 7.84672 -0.018445 0.008231 -0.045672
15.61085 6.66160 7.84672 -0.018445 -0.008231 -0.045672
10.28881 0.54374 5.28521 0.047996 0.005278 -0.038729
24.08926 6.66673 5.28521 0.047996 -0.005278 -0.038729
12.85519 4.12000 9.59873 -0.082074 -0.009530 0.166531
26.65564 3.09047 9.59873 -0.082074 0.009530 0.166531
26.95199 5.75964 5.88634 0.067615 0.066291 -0.038878
13.15154 1.45083 5.88634 0.067615 -0.066291 -0.038878
12.82744 5.87711 7.25819 0.097472 -0.057303 0.069039
26.62789 1.33336 7.25819 0.097472 0.057303 0.069039
1.85640 2.30430 10.14858 -0.224926 -0.249660 0.693151
15.65685 4.90617 10.14858 -0.224926 0.249660 0.693151
5.11404 6.39342 2.70190 0.016509 0.010474 0.160298
18.91449 0.81705 2.70190 0.016509 -0.010474 0.160298
7.21513 6.67592 9.87597 0.175981 0.228085 0.318786
21.01558 0.53455 9.87597 0.175981 -0.228085 0.318786
7.43815 2.79961 7.20248 -0.064600 0.050342 0.047480
21.23860 4.41086 7.20248 -0.064600 -0.050342 0.047480
7.39661 7.14582 7.34647 0.016954 0.034371 0.005114
21.19706 0.06465 7.34647 0.016954 -0.034371 0.005114
4.71934 7.18424 5.89913 0.056925 0.004591 0.259597
18.51979 0.02623 5.89913 0.056925 -0.004591 0.259597
7.13657 3.51962 10.16585 -0.018847 0.238467 -0.122785
20.93702 3.69085 10.16585 -0.018847 -0.238467 -0.122785
5.07388 1.39352 8.33569 0.029784 0.216408 0.125434
18.87433 5.81695 8.33569 0.029784 -0.216408 0.125434
6.85350 1.36616 4.54994 0.005445 0.006230 0.190549
20.65395 5.84431 4.54994 0.005445 -0.006230 0.190549
9.39496 4.99417 8.85085 -0.169525 0.064213 -0.112367
23.19541 2.21630 8.85085 -0.169525 -0.064213 -0.112367
13.59026 7.02028 9.89101 -0.085946 -0.004092 0.050638
27.39071 0.19019 9.89101 -0.085946 0.004092 0.050638
26.67615 6.85109 2.42486 -0.028674 -0.017191 0.203533
12.87570 0.35938 2.42486 -0.028674 0.017191 0.203533
1.46382 3.18898 6.71145 -0.045650 -0.110148 -0.029827
15.26427 4.02149 6.71145 -0.045650 0.110148 -0.029827
26.57128 0.54690 3.68939 0.067030 0.055918 -0.008546
12.77083 6.66357 3.68939 0.067030 -0.055918 -0.008546
1.51311 4.15926 7.98530 -0.063741 -0.022908 -0.031360
15.31356 3.05121 7.98530 -0.063741 0.022908 -0.031360
27.12921 3.32749 3.97125 0.055625 -0.062345 -0.040196
13.32876 3.88298 3.97125 0.055625 0.062345 -0.040196
26.82291 3.88175 2.56000 -0.088535 -0.011885 0.059799
13.02246 3.32872 2.56000 -0.088535 0.011885 0.059799
9.49357 2.86308 3.14878 -0.228546 0.162841 0.043059
23.29402 4.34739 3.14878 -0.228546 -0.162841 0.043059
24.07043 5.13512 2.00776 -0.056230 -0.025132 0.415419
10.26998 2.07535 2.00776 -0.056230 0.025132 0.415419
26.67602 1.55112 6.31199 0.060367 0.102570 -0.093822
12.87557 5.65935 6.31199 0.060367 -0.102570 -0.093822
3.88307 2.52852 5.61861 0.075179 0.096446 0.076193
17.68352 4.68195 5.61861 0.075179 -0.096446 0.076193
4.62733 3.76826 6.31196 0.010666 -0.109801 0.090361
18.42778 3.44221 6.31196 0.010666 0.109801 0.090361
5.41220 2.77510 2.67463 -0.170788 0.525205 0.327870
19.21265 4.43537 2.67463 -0.170788 -0.525205 0.327870
4.90600 3.15899 4.19258 -0.036350 -0.018669 0.074885
18.70645 4.05148 4.19258 -0.036350 0.018669 0.074885
2.11909 4.14552 4.59197 0.041948 0.213627 -0.457026
15.91954 3.06495 4.59197 0.041948 -0.213627 -0.457026
7.42545 2.15960 4.37964 -0.086679 0.002838 -0.062580
21.22590 5.05087 4.37964 -0.086679 -0.002838 -0.062580
10.70521 3.18722 6.46031 0.119261 -0.102833 -0.118423
24.50566 4.02325 6.46031 0.119261 0.102833 -0.118423
10.58140 4.16029 5.19109 -0.106860 0.234810 -0.198486
24.38185 3.05018 5.19109 -0.106860 -0.234810 -0.198486
2.03294 6.88244 8.27550 -0.028210 0.005889 -0.016479
15.83339 0.32803 8.27550 -0.028210 -0.005889 -0.016479
10.06674 6.88360 4.87396 -0.034729 0.077744 -0.195410
23.86719 0.32687 4.87396 -0.034729 -0.077744 -0.195410
12.63981 3.25746 9.12471 0.084984 0.020752 0.026334
26.44026 3.95301 9.12471 0.084984 -0.020752 0.026334
1.87373 0.38264 6.88229 -0.028982 0.124920 -0.008619
15.67418 6.82783 6.88229 -0.028982 -0.124920 -0.008619
10.30466 0.36986 6.27523 0.099288 0.143626 -0.023929
24.10511 6.84061 6.27523 0.099288 -0.143626 -0.023929
12.70731 3.94520 10.54273 -0.009541 0.009919 -0.175815
26.50776 3.26527 10.54273 -0.009541 -0.009919 -0.175815
0.06468 6.42412 5.79429 -0.077649 0.030118 -0.038635
13.86513 0.78635 5.79429 -0.077649 -0.030118 -0.038635
11.99300 6.39180 7.43776 -0.004194 0.085263 0.049805
25.79345 0.81867 7.43776 -0.004194 -0.085263 0.049805
2.65717 2.85798 9.93367 0.112397 0.112919 -0.072599
16.45762 4.35249 9.93367 0.112397 -0.112919 -0.072599
12.95119 1.54183 6.86292 -0.068992 0.101613 -0.050801
26.75164 5.66864 6.86292 -0.068992 -0.101613 -0.050801
6.27980 6.13169 3.16614 -0.092175 -0.187518 -0.072263
20.08025 1.07878 3.16614 -0.092175 0.187518 -0.072263
6.45383 6.07011 9.99029 -0.058247 0.021343 0.039583
20.25428 1.14036 9.99029 -0.058247 -0.021343 0.039583
8.34657 2.54789 7.51304 0.138028 -0.085547 -0.047912
22.14702 4.66258 7.51304 0.138028 0.085547 -0.047912
5.01147 0.13883 2.58287 -0.079464 -0.059687 0.032174
18.81192 7.07164 2.58287 -0.079464 0.059687 0.032174
7.18715 0.12629 10.59201 0.013658 -0.243357 -0.253645
20.98760 7.08418 10.59201 0.013658 0.243357 -0.253645
7.55324 3.66757 6.73816 -0.019908 -0.122977 -0.019407
21.35369 3.54290 6.73816 -0.019908 0.122977 -0.019407
7.66916 6.33077 6.88127 0.024309 -0.043622 -0.002243
21.46961 0.87970 6.88127 0.024309 0.043622 -0.002243
4.55512 6.34032 6.43685 0.003946 0.050524 -0.026934
18.35557 0.87015 6.43685 0.003946 -0.050524 -0.026934
6.92852 2.64659 10.52050 -0.121436 -0.255882 -0.003668
20.72897 4.56388 10.52050 -0.121436 0.255882 -0.003668
7.42021 6.95313 8.34617 -0.066907 0.118087 -0.109054
21.22066 0.25734 8.34617 -0.066907 -0.118087 -0.109054
4.72092 6.94721 4.96307 0.064684 -0.083387 -0.263769
18.52137 0.26326 4.96307 0.064684 0.083387 -0.263769
7.23719 3.37925 9.20031 0.031616 0.050576 0.206533
21.03764 3.83122 9.20031 0.031616 -0.050576 0.206533
4.79632 0.57174 8.80315 -0.045001 -0.112584 -0.043248
18.59677 6.63873 8.80315 -0.045001 0.112584 -0.043248
7.38502 0.57132 4.32290 -0.028117 -0.025687 -0.069577
21.18547 6.63915 4.32290 -0.028117 0.025687 -0.069577
9.91960 4.19742 8.66183 0.086885 -0.092986 -0.012294
23.72005 3.01305 8.66183 0.086885 0.092986 -0.012294
2.00236 5.83985 4.57943 0.177419 -0.263154 -0.522255
15.80281 1.37062 4.57943 0.177419 0.263154 -0.522255
9.96326 5.76408 8.65776 -0.018987 0.039699 -0.032803
23.76371 1.44639 8.65776 -0.018987 -0.039699 -0.032803
4.70164 2.19452 8.79188 0.049663 -0.083154 -0.206682
18.50209 5.01595 8.79188 0.049663 0.083154 -0.206682
13.00238 6.86790 10.65019 -0.081479 0.040556 -0.140747
26.80283 0.34257 10.65019 -0.081479 -0.040556 -0.140747
13.17246 0.57562 9.38859 0.074394 -0.044825 0.008556
26.97291 6.63485 9.38859 0.074394 0.044825 0.008556
15.66813 5.12936 11.10155 0.091113 -0.119632 -0.606210
1.86768 2.08111 11.10155 0.091113 0.119632 -0.606210
11.70069 1.79598 4.45213 -0.054499 0.020060 0.166774
25.50114 5.41449 4.45213 -0.054499 -0.020060 0.166774
3.86124 5.02499 2.97837 0.234295 -0.049471 -0.005512
17.66169 2.18548 2.97837 0.234295 0.049471 -0.005512
6.13981 1.32127 6.61577 -0.003038 0.120299 0.080402
19.94026 5.88920 6.61577 -0.003038 -0.120299 0.080402
14.23033 5.40172 8.70618 -0.017451 0.029018 -0.046735
0.42988 1.80875 8.70618 -0.017451 -0.029018 -0.046735
-----------------------------------------------------------------------------------
total drift: 0.001318 0.000000 -0.002963
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1007.3702773344 eV
energy without entropy= -1007.3702773344 energy(sigma->0) = -1007.37027733
d Force = 0.6647527E-01[-0.180E-02, 0.135E+00] d Energy = 0.6667241E-01-0.197E-03
d Force =-0.7513078E+02[-0.747E+02,-0.756E+02] d Ewald =-0.7512879E+02-0.199E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.8363926E-01 (-0.8862308E+00)
number of electron 640.0000031 magnetization
augmentation part 48.7923503 magnetization
free energy = -0.998266192910E+03 energy without entropy= -0.998266192910E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1499005E-01 (-0.1779644E-01)
number of electron 640.0000031 magnetization
augmentation part 48.7956252 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9970
0.9970
free energy = -0.998281182959E+03 energy without entropy= -0.998281182959E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1208431E-02 (-0.4701731E-03)
number of electron 640.0000031 magnetization
augmentation part 48.7908757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4337
1.0664 1.8010
free energy = -0.998279974528E+03 energy without entropy= -0.998279974528E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.4004977E-03 (-0.2286672E-03)
number of electron 640.0000031 magnetization
augmentation part 48.7900298 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3759
2.2151 0.9562 0.9562
free energy = -0.998279574030E+03 energy without entropy= -0.998279574030E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1146988E-04 (-0.4561973E-04)
number of electron 640.0000031 magnetization
augmentation part 48.7898552 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3383
2.3509 1.0880 1.0880 0.8263
free energy = -0.998279585500E+03 energy without entropy= -0.998279585500E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.2601036E-04 (-0.1442111E-04)
number of electron 640.0000031 magnetization
augmentation part 48.7902330 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3452
2.5142 1.1532 1.1532 0.9528 0.9528
free energy = -0.998279611510E+03 energy without entropy= -0.998279611510E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2551326E-04 (-0.1220452E-05)
number of electron 640.0000031 magnetization
augmentation part 48.7903370 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3684
2.5174 1.7331 1.1723 0.8490 0.9693 0.9693
free energy = -0.998279637024E+03 energy without entropy= -0.998279637024E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.3443782E-04 (-0.6187342E-06)
number of electron 640.0000031 magnetization
augmentation part 48.7904124 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3779
2.5486 2.0617 1.0834 0.9972 0.9972 0.9784 0.9784
free energy = -0.998279671462E+03 energy without entropy= -0.998279671462E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.2988793E-04 (-0.2122055E-06)
number of electron 640.0000031 magnetization
augmentation part 48.7904375 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4620
2.5020 2.5020 1.4230 1.4230 0.9850 0.9850 0.9379 0.9379
free energy = -0.998279701349E+03 energy without entropy= -0.998279701349E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.3618181E-04 (-0.1280645E-06)
number of electron 640.0000031 magnetization
augmentation part 48.7904303 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5375
3.1693 2.7324 1.7217 0.9934 0.9934 1.3384 0.9329 0.9783 0.9783
free energy = -0.998279737531E+03 energy without entropy= -0.998279737531E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.2267308E-04 (-0.1060581E-06)
number of electron 640.0000031 magnetization
augmentation part 48.7904363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5458
3.9067 2.5635 1.6053 1.6053 1.0152 1.0152 0.9914 0.9914 1.0020 0.7617
free energy = -0.998279760204E+03 energy without entropy= -0.998279760204E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.1262990E-04 ( 0.4206652E-07)
number of electron 640.0000031 magnetization
augmentation part 48.7904523 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5744
4.4761 2.5074 1.8202 1.4542 1.1291 0.9446 0.9446 0.9923 0.9923 1.0287
1.0287
free energy = -0.998279772834E+03 energy without entropy= -0.998279772834E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.6555827E-05 ( 0.1095894E-06)
number of electron 640.0000031 magnetization
augmentation part 48.7904523 magnetization
free energy = -0.998279779390E+03 energy without entropy= -0.998279779390E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.0175 2 -99.0175 3 -98.6903 4 -98.6903 5 -97.7375
6 -97.7375 7 -97.9163 8 -97.9163 9 -78.4592 10 -78.4592
11 -78.4513 12 -78.4513 13 -78.4088 14 -78.4088 15 -78.6586
16 -78.6586 17 -79.2544 18 -79.2544 19 -77.9545 20 -77.9545
21 -79.1986 22 -79.1986 23 -79.4072 24 -79.4072 25 -79.2586
26 -79.2586 27 -80.2698 28 -80.2698 29 -79.7755 30 -79.7755
31 -77.3499 32 -77.3499 33 -79.2512 34 -79.2512 35 -77.5654
36 -77.5654 37 -78.0041 38 -78.0041 39 -77.0192 40 -77.0192
41 -77.7113 42 -77.7113 43 -78.4156 44 -78.4156 45 -77.6451
46 -77.6451 47 -77.5268 48 -77.5268 49 -78.4600 50 -78.4600
51 -77.5496 52 -77.5496 53 -77.6363 54 -77.6363 55 -78.4052
56 -78.4052 57 -77.8360 58 -77.8360 59 -78.0875 60 -78.0875
61 -78.2709 62 -78.2709 63 -78.4273 64 -78.4273 65 -78.0938
66 -78.0938 67 -78.4612 68 -78.4612 69 -79.4085 70 -79.4085
71 -77.6463 72 -77.6463 73 -78.2822 74 -78.2822 75 -77.6711
76 -77.6711 77 -78.8110 78 -78.8110 79 -76.7419 80 -76.7419
81 -77.9864 82 -77.9864 83 -79.1149 84 -79.1149 85 -76.1867
86 -76.1867 87 -78.5495 88 -78.5495 89 -43.4555 90 -43.4555
91 -41.8747 92 -41.8747 93 -42.1975 94 -42.1975 95 -41.0089
96 -41.0089 97 -42.2489 98 -42.2489 99 -43.4247 100 -43.4247
101 -42.5587 102 -42.5587 103 -43.6105 104 -43.6105 105 -42.0528
106 -42.0528 107 -42.5762 108 -42.5762 109 -41.5447 110 -41.5447
111 -44.2873 112 -44.2873 113 -42.3612 114 -42.3612 115 -42.6320
116 -42.6320 117 -42.4486 118 -42.4486 119 -41.3943 120 -41.3943
121 -42.2424 122 -42.2424 123 -41.0058 124 -41.0058 125 -41.6821
126 -41.6821 127 -41.1960 128 -41.1960 129 -41.6672 130 -41.6672
131 -41.1876 132 -41.1876 133 -42.4971 134 -42.4971 135 -42.2331
136 -42.2331 137 -41.2975 138 -41.2975 139 -41.4787 140 -41.4787
141 -41.4925 142 -41.4925 143 -41.5526 144 -41.5526 145 -41.1528
146 -41.1528 147 -41.5297 148 -41.5297 149 -43.8294 150 -43.8294
151 -41.8307 152 -41.8307 153 -41.6828 154 -41.6828 155 -41.4775
156 -41.4775 157 -41.6136 158 -41.6136 159 -41.1366 160 -41.1366
161 -40.4534 162 -40.4534 163 -43.1022 164 -43.1022 165 -40.6732
166 -40.6732 167 -41.4480 168 -41.4480 169 -42.7162 170 -42.7162
171 -40.2639 172 -40.2639 173 -42.3984 174 -42.3984 175 -40.1640
176 -40.1640 177 -41.3180 178 -41.3180 179 -42.6674 180 -42.6674
181 -41.5221 182 -41.5221 183 -42.6554 184 -42.6554 185 -42.6909
186 -42.6909 187 -45.0854 188 -45.0854 189 -42.4482 190 -42.4482
191 -41.9810 192 -41.9810
E-fermi : -2.7481 XC(G=0): -3.5844 alpha+bet : -2.5444
Fermi energy: -2.7481171645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4084 2.00000
2 -27.4084 2.00000
3 -26.9793 2.00000
4 -26.9793 2.00000
5 -26.2771 2.00000
6 -26.2771 2.00000
7 -26.1550 2.00000
8 -26.1550 2.00000
9 -24.8041 2.00000
10 -24.8041 2.00000
11 -24.1297 2.00000
12 -24.1271 2.00000
13 -24.1146 2.00000
14 -24.1114 2.00000
15 -23.9773 2.00000
16 -23.9759 2.00000
17 -23.9319 2.00000
18 -23.9313 2.00000
19 -23.8488 2.00000
20 -23.8488 2.00000
21 -23.7709 2.00000
22 -23.7698 2.00000
23 -23.6764 2.00000
24 -23.6756 2.00000
25 -23.4488 2.00000
26 -23.4487 2.00000
27 -23.3393 2.00000
28 -23.3392 2.00000
29 -23.2570 2.00000
30 -23.2568 2.00000
31 -23.2074 2.00000
32 -23.2068 2.00000
33 -23.1798 2.00000
34 -23.1779 2.00000
35 -23.0991 2.00000
36 -23.0964 2.00000
37 -23.0859 2.00000
38 -23.0851 2.00000
39 -22.9901 2.00000
40 -22.9893 2.00000
41 -22.9317 2.00000
42 -22.9310 2.00000
43 -22.8779 2.00000
44 -22.8769 2.00000
45 -22.8537 2.00000
46 -22.8482 2.00000
47 -22.8385 2.00000
48 -22.8363 2.00000
49 -22.8187 2.00000
50 -22.8171 2.00000
51 -22.7453 2.00000
52 -22.7443 2.00000
53 -22.6926 2.00000
54 -22.6896 2.00000
55 -22.6414 2.00000
56 -22.6395 2.00000
57 -22.5935 2.00000
58 -22.5934 2.00000
59 -22.5019 2.00000
60 -22.5017 2.00000
61 -22.4668 2.00000
62 -22.4668 2.00000
63 -22.2159 2.00000
64 -22.2158 2.00000
65 -22.0327 2.00000
66 -22.0320 2.00000
67 -22.0137 2.00000
68 -22.0135 2.00000
69 -21.9370 2.00000
70 -21.9354 2.00000
71 -21.9105 2.00000
72 -21.9094 2.00000
73 -21.8917 2.00000
74 -21.8916 2.00000
75 -21.8099 2.00000
76 -21.8099 2.00000
77 -21.5028 2.00000
78 -21.5028 2.00000
79 -20.9164 2.00000
80 -20.9164 2.00000
81 -14.2863 2.00000
82 -14.2862 2.00000
83 -13.0930 2.00000
84 -13.0928 2.00000
85 -12.9092 2.00000
86 -12.9086 2.00000
87 -12.5482 2.00000
88 -12.5472 2.00000
89 -12.4576 2.00000
90 -12.4574 2.00000
91 -12.3817 2.00000
92 -12.3799 2.00000
93 -12.2912 2.00000
94 -12.2905 2.00000
95 -11.9801 2.00000
96 -11.9787 2.00000
97 -11.7504 2.00000
98 -11.7501 2.00000
99 -11.7064 2.00000
100 -11.7046 2.00000
101 -11.6713 2.00000
102 -11.6691 2.00000
103 -11.5558 2.00000
104 -11.5496 2.00000
105 -11.4741 2.00000
106 -11.4714 2.00000
107 -11.3213 2.00000
108 -11.3154 2.00000
109 -11.2183 2.00000
110 -11.2101 2.00000
111 -11.1767 2.00000
112 -11.1553 2.00000
113 -11.1376 2.00000
114 -11.1286 2.00000
115 -11.0732 2.00000
116 -11.0616 2.00000
117 -11.0197 2.00000
118 -11.0045 2.00000
119 -10.9897 2.00000
120 -10.9883 2.00000
121 -10.9450 2.00000
122 -10.9308 2.00000
123 -10.8018 2.00000
124 -10.7869 2.00000
125 -10.7392 2.00000
126 -10.7276 2.00000
127 -10.6355 2.00000
128 -10.6347 2.00000
129 -10.5145 2.00000
130 -10.4991 2.00000
131 -10.4809 2.00000
132 -10.4688 2.00000
133 -10.3826 2.00000
134 -10.3620 2.00000
135 -10.2637 2.00000
136 -10.2539 2.00000
137 -10.2131 2.00000
138 -10.2114 2.00000
139 -10.0297 2.00000
140 -10.0264 2.00000
141 -10.0012 2.00000
142 -9.9958 2.00000
143 -9.8869 2.00000
144 -9.8869 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
43.423 49.875 0.011 -0.012 -0.011 0.015 -0.017 -0.015
49.875 57.289 0.012 -0.014 -0.013 0.017 -0.019 -0.018
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total augmentation occupancy for first ion, spin component: 1
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-0.798 0.647 -0.397 0.507 -5.092 0.248 -0.311 2.751
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102394
Edisp (eV): -9.19374
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 136048.91025138454.58743************ 0.00000 -0.00000 -459.08768
Hartree147238.16901147985.46759************ -0.00000 -0.00000 -2.38998
E(xc) -2948.66175 -2938.24584 -2939.50563 0.00000 0.00000 -1.79427
Local ************************278280.34429 0.00000 -0.00000 316.82443
n-local -1704.17272 -1695.81573 -1688.78972 0.00000 -0.00000 -8.14307
augment 447.38663 417.47387 413.58874 0.00000 -0.00000 9.85984
Kinetic 12591.75958 12131.11892 12077.60873 -0.00000 0.00000 144.44273
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.71603 -12.79259 -9.81416 0.00000 0.00000 -0.20307
-------------------------------------------------------------------------------------
Total -0.57186 -6.00269 -9.52172 0.00000 0.00000 -0.49107
in kB -0.20017 -2.10108 -3.33282 0.00000 0.00000 -0.17189
external pressure = -1.88 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.111E+02 0.568E-10 0.663E+02 -.828E-12 -.125E-12 0.108E-11 -.111E+02 0.000E+00 -.663E+02 0.587E-03 -.173E-12 0.815E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.18786 4.96915 4.25772 -0.072348 -0.096163 -0.095775
21.98831 2.24132 4.25772 -0.072348 0.096163 -0.095775
1.40396 1.40682 4.29712 0.072557 0.075443 -0.047163
15.20441 5.80365 4.29712 0.072557 -0.075443 -0.047163
10.84847 1.40767 8.57407 0.139734 -0.001393 -0.153401
24.64892 5.80280 8.57407 0.139734 0.001393 -0.153401
3.81381 4.98845 8.69159 0.077973 0.266168 -0.501144
17.61426 2.22202 8.69159 0.077973 -0.266168 -0.501144
2.11871 2.51231 5.04019 0.000633 0.062375 0.052629
15.91916 4.69816 5.04019 0.000633 -0.062375 0.052629
7.72530 4.94173 5.64947 -0.126626 0.075486 -0.072655
21.52575 2.26874 5.64947 -0.126626 -0.075486 -0.072655
9.57183 5.43138 4.10760 0.374603 -0.237163 0.188273
23.37228 1.77909 4.10760 0.374603 0.237163 0.188273
8.01205 3.63871 3.60060 -0.151628 0.194205 -0.052581
21.81250 3.57176 3.60060 -0.151628 -0.194205 -0.052581
26.11720 7.00084 3.20698 -0.006587 -0.124632 -0.138820
12.31675 0.20963 3.20698 -0.006587 0.124632 -0.138820
1.01740 3.39022 7.55728 0.009105 -0.033634 -0.074225
14.81785 3.82025 7.55728 0.009105 0.033634 -0.074225
26.95412 4.17735 3.47450 -0.109382 0.115431 -0.046103
13.15367 3.03312 3.47450 -0.109382 -0.115431 -0.046103
10.31745 2.35553 2.93973 0.233930 -0.085975 -0.266282
24.11790 4.85494 2.93973 0.233930 0.085975 -0.266282
4.77947 2.96168 5.66632 -0.156091 -0.245089 0.072598
18.57992 4.24879 5.66632 -0.156091 0.245089 0.072598
4.78157 3.34464 3.16269 0.324860 -0.396095 0.032030
18.58202 3.86583 3.16269 0.324860 0.396095 0.032030
2.36247 5.00373 4.10689 -0.435081 0.085732 0.758234
16.16292 2.20674 4.10689 -0.435081 -0.085732 0.758234
4.55472 6.04838 9.37852 0.081213 0.043316 0.102241
18.35517 1.16209 9.37852 0.081213 -0.043316 0.102241
7.37105 6.04441 3.50396 0.090708 0.206120 -0.228374
21.17150 1.16606 3.50396 0.090708 -0.206120 -0.228374
10.10478 2.46089 7.80585 -0.102164 0.035859 0.017047
23.90523 4.74958 7.80585 -0.102164 -0.035859 0.017047
1.85057 1.32075 2.90370 0.014474 -0.107787 0.154619
15.65102 5.88972 2.90370 0.014474 0.107787 0.154619
10.43439 1.31146 9.95129 0.050138 0.000613 0.212544
24.23484 5.89901 9.95129 0.050138 -0.000613 0.212544
4.29720 4.91530 7.23408 -0.005157 0.051993 0.155609
18.09765 2.29517 7.23408 -0.005157 -0.051993 0.155609
27.52271 1.70293 4.38272 -0.040986 0.082021 0.089676
13.72226 5.50754 4.38272 -0.040986 -0.082021 0.089676
12.34119 1.76519 8.46484 0.019859 -0.033847 0.090161
26.14164 5.44528 8.46484 0.019859 0.033847 0.090161
2.35474 5.32893 8.66260 -0.097428 0.006271 0.057001
16.15519 1.88154 8.66260 -0.097428 -0.006271 0.057001
1.65309 0.12338 5.04254 -0.089378 -0.088008 0.118416
15.45354 7.08709 5.04254 -0.089378 0.088008 0.118416
10.69304 0.10455 7.83403 -0.103099 -0.089178 -0.019152
24.49349 7.10592 7.83403 -0.103099 0.089178 -0.019152
3.97311 3.66065 9.32169 0.085697 -0.253712 0.081910
17.77356 3.54982 9.32169 0.085697 0.253712 0.081910
11.09587 3.42136 5.55981 0.054509 -0.151411 0.093182
24.89632 3.78911 5.55981 0.054509 0.151411 0.093182
1.80942 0.54958 7.84663 -0.014869 0.011446 -0.036673
15.60987 6.66089 7.84663 -0.014869 -0.011446 -0.036673
10.28954 0.54426 5.28355 0.057634 0.056183 -0.038455
24.08999 6.66621 5.28355 0.057634 -0.056183 -0.038455
12.85351 4.11963 9.59987 -0.056704 0.024709 0.109495
26.65396 3.09084 9.59987 -0.056704 -0.024709 0.109495
26.95176 5.75989 5.88656 0.033354 0.029811 -0.071581
13.15131 1.45058 5.88656 0.033354 -0.029811 -0.071581
12.82882 5.87734 7.25879 0.103504 -0.063105 0.047574
26.62927 1.33313 7.25879 0.103504 0.063105 0.047574
1.85474 2.30545 10.15142 -0.167553 -0.159777 0.465832
15.65519 4.90502 10.15142 -0.167553 0.159777 0.465832
5.11160 6.39360 2.70396 0.089813 0.049335 0.139345
18.91205 0.81687 2.70396 0.089813 -0.049335 0.139345
7.21665 6.67850 9.87591 0.124962 0.113249 0.243348
21.01710 0.53197 9.87591 0.124962 -0.113249 0.243348
7.43923 2.79894 7.20488 -0.029838 0.057046 0.031865
21.23968 4.41153 7.20488 -0.029838 -0.057046 0.031865
7.39755 7.14617 7.34550 0.016524 0.024413 -0.019122
21.19800 0.06430 7.34550 0.016524 -0.024413 -0.019122
4.72063 7.18306 5.90181 0.068690 0.048604 0.153934
18.52108 0.02741 5.90181 0.068690 -0.048604 0.153934
7.13231 3.51934 10.16600 -0.071901 0.188327 0.221029
20.93276 3.69113 10.16600 -0.071901 -0.188327 0.221029
5.07445 1.39505 8.33575 0.046577 0.122688 0.112091
18.87490 5.81542 8.33575 0.046577 -0.122688 0.112091
6.85549 1.36510 4.55486 -0.059250 0.008913 0.188650
20.65594 5.84537 4.55486 -0.059250 -0.008913 0.188650
9.39282 4.99437 8.84442 -0.168725 0.035672 -0.117792
23.19327 2.21610 8.84442 -0.168725 -0.035672 -0.117792
13.58778 7.01970 9.89142 -0.045461 -0.025243 0.042345
27.38823 0.19077 9.89142 -0.045461 0.025243 0.042345
26.67924 6.85020 2.42786 0.002643 -0.028346 0.153728
12.87879 0.36027 2.42786 0.002643 0.028346 0.153728
1.46329 3.18734 6.71039 -0.040864 -0.106640 -0.026208
15.26374 4.02313 6.71039 -0.040864 0.106640 -0.026208
26.57109 0.54691 3.68926 0.070737 0.068988 -0.001154
12.77064 6.66356 3.68926 0.070737 -0.068988 -0.001154
1.51017 4.15867 7.98438 -0.048282 -0.022675 -0.035465
15.31062 3.05180 7.98438 -0.048282 0.022675 -0.035465
27.13205 3.32875 3.97050 0.053336 -0.104447 -0.022911
13.33160 3.88172 3.97050 0.053336 0.104447 -0.022911
26.81793 3.88102 2.56050 -0.091844 -0.021232 0.042187
13.01748 3.32945 2.56050 -0.091844 0.021232 0.042187
9.49319 2.86533 3.15073 -0.156985 0.112633 0.010962
23.29364 4.34514 3.15073 -0.156985 -0.112633 0.010962
24.06739 5.13726 2.01131 -0.068121 0.019278 0.258577
10.26694 2.07321 2.01131 -0.068121 -0.019278 0.258577
26.67592 1.55311 6.31260 0.056569 0.096266 -0.072798
12.87547 5.65736 6.31260 0.056569 -0.096266 -0.072798
3.88163 2.53073 5.61679 0.047133 0.060032 0.094706
17.68208 4.67974 5.61679 0.047133 -0.060032 0.094706
4.62719 3.76991 6.30962 0.027932 -0.162310 0.085070
18.42764 3.44056 6.30962 0.027932 0.162310 0.085070
5.41973 2.78240 2.68419 -0.063289 0.419095 0.213244
19.22018 4.42807 2.68419 -0.063289 -0.419095 0.213244
4.90673 3.14750 4.19799 -0.058168 0.028278 0.054495
18.70718 4.06297 4.19799 -0.058168 -0.028278 0.054495
2.10934 4.14745 4.59084 0.052425 0.166419 -0.419516
15.90979 3.06302 4.59084 0.052425 -0.166419 -0.419516
7.42070 2.16032 4.37767 -0.046840 0.013177 -0.060268
21.22115 5.05015 4.37767 -0.046840 -0.013177 -0.060268
10.70691 3.18630 6.45828 0.087576 -0.099627 -0.070628
24.50736 4.02417 6.45828 0.087576 0.099627 -0.070628
10.58046 4.16159 5.19041 -0.086866 0.205054 -0.179452
24.38091 3.04888 5.19041 -0.086866 -0.205054 -0.179452
2.03149 6.88300 8.27456 -0.024837 0.001051 -0.020308
15.83194 0.32747 8.27456 -0.024837 -0.001051 -0.020308
10.06457 6.88622 4.87244 -0.038160 0.034002 -0.207980
23.86502 0.32425 4.87244 -0.038160 -0.034002 -0.207980
12.64305 3.25712 9.12546 0.068659 0.006798 0.020666
26.44350 3.95335 9.12546 0.068659 -0.006798 0.020666
1.87326 0.38546 6.88186 -0.027549 0.117010 -0.013571
15.67371 6.82501 6.88186 -0.027549 -0.117010 -0.013571
10.30728 0.37105 6.27309 0.091028 0.126615 -0.008406
24.10773 6.83942 6.27309 0.091028 -0.126615 -0.008406
12.70504 3.94440 10.54248 -0.016894 -0.000394 -0.117865
26.50549 3.26607 10.54248 -0.016894 0.000394 -0.117865
0.06217 6.42538 5.79502 -0.041961 0.062493 -0.037204
13.86262 0.78509 5.79502 -0.041961 -0.062493 -0.037204
11.99486 6.39245 7.43919 -0.009802 0.080550 0.042798
25.79531 0.81802 7.43919 -0.009802 -0.080550 0.042798
2.65631 2.85944 9.93063 0.063462 0.073645 -0.051686
16.45676 4.35103 9.93063 0.063462 -0.073645 -0.051686
12.95058 1.54396 6.86205 -0.065315 0.098032 -0.020618
26.75103 5.66651 6.86205 -0.065315 -0.098032 -0.020618
6.28910 6.12518 3.15931 -0.050728 -0.143872 -0.028051
20.08955 1.08529 3.15931 -0.050728 0.143872 -0.028051
6.45560 6.07051 9.99121 -0.008340 0.059132 0.034912
20.25605 1.13996 9.99121 -0.008340 -0.059132 0.034912
8.35025 2.54787 7.51046 0.107955 -0.088755 -0.039848
22.15070 4.66260 7.51046 0.107955 0.088755 -0.039848
5.01042 0.13936 2.58627 -0.075687 -0.066929 0.030764
18.81087 7.07111 2.58627 -0.075687 0.066929 0.030764
7.18890 0.12735 10.59031 0.010703 -0.169676 -0.171299
20.98935 7.08312 10.59031 0.010703 0.169676 -0.171299
7.55460 3.66454 6.73656 -0.032704 -0.120679 -0.006709
21.35505 3.54593 6.73656 -0.032704 0.120679 -0.006709
7.67078 6.32888 6.88430 0.015550 -0.024867 -0.001127
21.47123 0.88159 6.88430 0.015550 0.024867 -0.001127
4.55592 6.34109 6.43986 -0.002991 0.004532 -0.020277
18.35637 0.86938 6.43986 -0.002991 -0.004532 -0.020277
6.92519 2.64303 10.51791 -0.101221 -0.165556 -0.031161
20.72564 4.56744 10.51791 -0.101221 0.165556 -0.031161
7.41752 6.95532 8.34456 -0.054998 0.114846 -0.077495
21.21797 0.25515 8.34456 -0.054998 -0.114846 -0.077495
4.72357 6.94723 4.96384 0.061096 -0.073361 -0.181222
18.52402 0.26324 4.96384 0.061096 0.073361 -0.181222
7.23860 3.38194 9.20756 0.069954 0.014774 -0.109677
21.03905 3.82853 9.20756 0.069954 -0.014774 -0.109677
4.79562 0.57175 8.80118 -0.036822 -0.077479 -0.050619
18.59607 6.63872 8.80118 -0.036822 0.077479 -0.050619
7.38287 0.57036 4.32071 -0.002201 -0.039789 -0.073375
21.18332 6.64011 4.32071 -0.002201 0.039789 -0.073375
9.92052 4.19722 8.66330 0.075015 -0.067476 -0.007066
23.72097 3.01325 8.66330 0.075015 0.067476 -0.007066
1.99348 5.83844 4.57774 0.183525 -0.212615 -0.479024
15.79393 1.37203 4.57774 0.183525 0.212615 -0.479024
9.96215 5.76485 8.65755 -0.014449 0.040342 -0.032173
23.76260 1.44562 8.65755 -0.014449 -0.040342 -0.032173
4.70077 2.19491 8.78949 0.024828 -0.033642 -0.171220
18.50122 5.01556 8.78949 0.024828 0.033642 -0.171220
12.99596 6.87010 10.64726 -0.099251 0.031416 -0.115358
26.79641 0.34037 10.64726 -0.099251 -0.031416 -0.115358
13.17572 0.57556 9.38788 0.053602 -0.018656 -0.006666
26.97617 6.63491 9.38788 0.053602 0.018656 -0.006666
15.67264 5.12950 11.09956 0.089583 -0.073304 -0.408737
1.87219 2.08097 11.09956 0.089583 0.073304 -0.408737
11.70064 1.79755 4.45197 -0.048512 0.009110 0.153362
25.50109 5.41292 4.45197 -0.048512 -0.009110 0.153362
3.87144 5.02583 2.98627 0.070519 -0.102563 0.072678
17.67189 2.18464 2.98627 0.070519 0.102563 0.072678
6.13918 1.32283 6.61677 -0.000409 0.110092 0.080073
19.93963 5.88764 6.61677 -0.000409 -0.110092 0.080073
14.23150 5.40226 8.70653 -0.030534 0.025074 -0.023462
0.43105 1.80821 8.70653 -0.030534 -0.025074 -0.023462
-----------------------------------------------------------------------------------
total drift: 0.001609 0.000000 -0.000498
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1007.4735232839 eV
energy without entropy= -1007.4735232839 energy(sigma->0) = -1007.47352328
d Force = 0.1032739E+00[ 0.872E-01, 0.119E+00] d Energy = 0.1032459E+00 0.280E-04
d Force =-0.2703861E+02[-0.269E+02,-0.272E+02] d Ewald =-0.2703873E+02 0.124E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.103246 1 .order -0.103274 -0.119367 -0.087181
(g-gl).g = 0.777E+00 g.g = 0.798E+00 gl.gl = 0.546E+00
g(Force) = 0.798E+00 g(Stress)= 0.000E+00 ortho =-0.428E-02
gamma = 1.42283
trial = 0.15066
opt step = 0.55876 (harmonic = 0.55876) maximal distance =0.04261234
next E = -1007.591626 (d E = -0.22135)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1298022E-02 (-0.6490275E+01)
number of electron 640.0000010 magnetization
augmentation part 48.7981460 magnetization
free energy = -0.998278474812E+03 energy without entropy= -0.998278474812E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1134270E+00 (-0.1332889E+00)
number of electron 640.0000010 magnetization
augmentation part 48.8135399 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9824
0.9824
free energy = -0.998391901848E+03 energy without entropy= -0.998391901848E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.8267771E-02 (-0.3579499E-02)
number of electron 640.0000010 magnetization
augmentation part 48.7945073 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4208
1.0619 1.7797
free energy = -0.998383634077E+03 energy without entropy= -0.998383634077E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.2631129E-02 (-0.1765241E-02)
number of electron 640.0000010 magnetization
augmentation part 48.7907070 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3685
2.2116 0.9470 0.9470
free energy = -0.998381002948E+03 energy without entropy= -0.998381002948E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.9403788E-04 (-0.3455086E-03)
number of electron 640.0000010 magnetization
augmentation part 48.7903508 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3385
2.3613 1.0774 1.0774 0.8379
free energy = -0.998381096986E+03 energy without entropy= -0.998381096986E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1685906E-03 (-0.1185267E-03)
number of electron 640.0000010 magnetization
augmentation part 48.7917144 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3424
2.5175 1.1293 1.1293 0.9680 0.9680
free energy = -0.998381265576E+03 energy without entropy= -0.998381265576E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.1354268E-03 (-0.1137554E-04)
number of electron 640.0000010 magnetization
augmentation part 48.7921056 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3661
2.5501 1.6947 1.1660 0.8493 0.9683 0.9683
free energy = -0.998381401003E+03 energy without entropy= -0.998381401003E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1697627E-03 (-0.5099564E-05)
number of electron 640.0000010 magnetization
augmentation part 48.7923419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3312
2.4666 1.9771 0.9588 0.9588 1.1347 0.9112 0.9112
free energy = -0.998381570766E+03 energy without entropy= -0.998381570766E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.1081371E-03 (-0.1623470E-05)
number of electron 640.0000010 magnetization
augmentation part 48.7923655 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4177
2.6431 2.2230 1.3493 1.3493 0.9173 0.9173 0.9713 0.9713
free energy = -0.998381678903E+03 energy without entropy= -0.998381678903E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1641271E-03 (-0.1614629E-05)
number of electron 640.0000010 magnetization
augmentation part 48.7924087 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
3.0441 2.6518 1.5863 1.4006 0.9674 0.9674 0.9236 0.9236 0.7897
free energy = -0.998381843030E+03 energy without entropy= -0.998381843030E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.9895964E-04 (-0.1158655E-05)
number of electron 640.0000010 magnetization
augmentation part 48.7923479 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5113
3.6778 2.5352 1.6997 1.3272 1.0016 1.0016 1.0283 1.0283 0.9068 0.9068
free energy = -0.998381941990E+03 energy without entropy= -0.998381941990E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.7024160E-04 (-0.8137961E-06)
number of electron 640.0000010 magnetization
augmentation part 48.7924052 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5618
4.3630 2.5047 1.8512 1.3935 1.3935 0.9808 0.9808 0.9282 0.9282 0.9278
0.9278
free energy = -0.998382012231E+03 energy without entropy= -0.998382012231E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.3650761E-04 (-0.1225428E-06)
number of electron 640.0000010 magnetization
augmentation part 48.7924092 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5775
4.9118 2.4555 2.0620 1.4275 1.4275 1.0471 1.0471 0.9744 0.9744 0.9212
0.9212 0.7601
free energy = -0.998382048739E+03 energy without entropy= -0.998382048739E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1803352E-04 ( 0.2816361E-07)
number of electron 640.0000010 magnetization
augmentation part 48.7924201 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6462
5.6483 2.4976 2.0979 1.6923 1.2929 1.2929 1.2381 0.9831 0.9831 0.9056
0.9056 0.9314 0.9314
free energy = -0.998382066772E+03 energy without entropy= -0.998382066772E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.1709293E-04 ( 0.5134077E-07)
number of electron 640.0000010 magnetization
augmentation part 48.7924253 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7329
6.3308 2.6563 2.6563 1.7659 1.4977 1.4977 0.9975 0.9975 1.1718 1.0273
1.0273 0.8866 0.8739 0.8739
free energy = -0.998382083865E+03 energy without entropy= -0.998382083865E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.9106661E-05 ( 0.9357407E-07)
number of electron 640.0000010 magnetization
augmentation part 48.7924253 magnetization
free energy = -0.998382092972E+03 energy without entropy= -0.998382092972E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.1073 2 -99.1073 3 -98.6982 4 -98.6982 5 -97.7608
6 -97.7608 7 -97.9440 8 -97.9440 9 -78.4681 10 -78.4681
11 -78.5431 12 -78.5431 13 -78.4716 14 -78.4716 15 -78.8038
16 -78.8038 17 -79.2681 18 -79.2681 19 -77.9885 20 -77.9885
21 -79.2238 22 -79.2238 23 -79.4524 24 -79.4524 25 -79.2903
26 -79.2903 27 -80.2976 28 -80.2976 29 -79.7446 30 -79.7446
31 -77.3960 32 -77.3960 33 -79.3457 34 -79.3457 35 -77.6176
36 -77.6176 37 -78.0290 38 -78.0290 39 -76.9261 40 -76.9261
41 -77.7338 42 -77.7338 43 -78.4164 44 -78.4164 45 -77.6922
46 -77.6922 47 -77.5744 48 -77.5744 49 -78.4493 50 -78.4493
51 -77.6094 52 -77.6094 53 -77.6108 54 -77.6108 55 -78.4535
56 -78.4535 57 -77.8598 58 -77.8598 59 -78.1504 60 -78.1504
61 -78.2791 62 -78.2791 63 -78.4710 64 -78.4710 65 -78.1146
66 -78.1146 67 -78.4447 68 -78.4447 69 -79.3745 70 -79.3745
71 -77.6510 72 -77.6510 73 -78.2728 74 -78.2728 75 -77.6827
76 -77.6827 77 -78.7850 78 -78.7850 79 -76.7597 80 -76.7597
81 -77.9856 82 -77.9856 83 -79.1444 84 -79.1444 85 -76.2080
86 -76.2080 87 -78.5637 88 -78.5637 89 -43.4997 90 -43.4997
91 -41.9010 92 -41.9010 93 -42.2199 94 -42.2199 95 -41.0579
96 -41.0579 97 -42.2978 98 -42.2978 99 -43.4601 100 -43.4601
101 -42.5791 102 -42.5791 103 -43.7549 104 -43.7549 105 -42.0642
106 -42.0642 107 -42.6049 108 -42.6049 109 -41.5188 110 -41.5188
111 -44.4115 112 -44.4115 113 -42.3515 114 -42.3515 115 -42.6637
116 -42.6637 117 -42.5389 118 -42.5389 119 -41.4923 120 -41.4923
121 -42.2528 122 -42.2528 123 -41.0487 124 -41.0487 125 -41.7841
126 -41.7841 127 -41.2398 128 -41.2398 129 -41.6780 130 -41.6780
131 -41.2624 132 -41.2624 133 -42.5375 134 -42.5375 135 -42.3011
136 -42.3011 137 -41.3223 138 -41.3223 139 -41.3950 140 -41.3950
141 -41.5575 142 -41.5575 143 -41.5937 144 -41.5937 145 -41.1252
146 -41.1252 147 -41.5024 148 -41.5024 149 -43.8086 150 -43.8086
151 -41.9090 152 -41.9090 153 -41.7042 154 -41.7042 155 -41.4920
156 -41.4920 157 -41.6300 158 -41.6300 159 -41.0879 160 -41.0879
161 -40.4906 162 -40.4906 163 -43.0337 164 -43.0337 165 -40.9164
166 -40.9164 167 -41.4393 168 -41.4393 169 -42.7570 170 -42.7570
171 -40.2655 172 -40.2655 173 -42.4236 174 -42.4236 175 -40.1880
176 -40.1880 177 -41.3508 178 -41.3508 179 -42.6867 180 -42.6867
181 -41.5848 182 -41.5848 183 -42.7804 184 -42.7804 185 -42.7193
186 -42.7193 187 -45.0536 188 -45.0536 189 -42.4199 190 -42.4199
191 -41.9899 192 -41.9899
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102410
Edisp (eV): -9.21079
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 136138.40867138556.26591************ 0.00000 0.00000 -460.04616
Hartree147306.11319148057.25928************ -0.00000 -0.00000 -1.09279
E(xc) -2948.64195 -2938.32598 -2939.70055 -0.00000 -0.00000 -1.82144
Local ************************278479.78853 0.00000 -0.00000 314.93034
n-local -1704.52362 -1695.96954 -1690.85973 0.00000 -0.00000 -7.70535
augment 447.04493 417.15986 413.90860 0.00000 0.00000 9.92785
Kinetic 12586.99397 12127.95878 12086.10833 -0.00000 0.00000 144.95302
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.74870 -12.78696 -9.83670 0.00000 0.00000 -0.20221
-------------------------------------------------------------------------------------
Total -2.42873 -5.61775 -6.41001 0.00000 0.00000 -1.05674
in kB -0.85011 -1.96634 -2.24365 0.00000 0.00000 -0.36988
external pressure = -1.69 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.167E+02 0.143E-09 0.698E+02 0.134E-12 -.155E-12 0.153E-11 -.167E+02 0.000E+00 -.699E+02 -.210E-03 -.724E-13 0.123E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.18500 4.96412 4.25411 0.115821 0.255545 -0.067498
21.98545 2.24635 4.25411 0.115821 -0.255545 -0.067498
1.40757 1.40617 4.29582 -0.004044 0.039827 0.168202
15.20802 5.80430 4.29582 -0.004044 -0.039827 0.168202
10.85363 1.40553 8.56280 -0.135537 -0.046443 0.731752
24.65408 5.80494 8.56280 -0.135537 0.046443 0.731752
3.81286 4.99160 8.68698 0.155818 -0.133488 -0.433208
17.61331 2.21887 8.68698 0.155818 0.133488 -0.433208
2.12310 2.51741 5.03729 -0.083509 -0.070140 0.002301
15.92355 4.69306 5.03729 -0.083509 0.070140 0.002301
7.70947 4.93970 5.64198 -0.103394 0.104966 -0.185402
21.50992 2.27077 5.64198 -0.103394 -0.104966 -0.185402
9.57570 5.42273 4.10869 0.150286 -0.368625 0.249907
23.37615 1.78774 4.10869 0.150286 0.368625 0.249907
7.99710 3.63912 3.59686 -0.142151 0.143711 -0.151416
21.79755 3.57135 3.59686 -0.142151 -0.143711 -0.151416
26.11864 7.00177 3.20561 -0.109616 -0.150153 -0.027417
12.31819 0.20870 3.20561 -0.109616 0.150153 -0.027417
1.01949 3.38223 7.55730 -0.025512 -0.023190 -0.085513
14.81994 3.82824 7.55730 -0.025512 0.023190 -0.085513
26.94211 4.17433 3.47461 -0.078235 0.247685 -0.053728
13.14166 3.03614 3.47461 -0.078235 -0.247685 -0.053728
10.32281 2.36730 2.93388 0.067052 0.163383 0.230421
24.12326 4.84317 2.93388 0.067052 -0.163383 0.230421
4.78544 2.94170 5.68159 -0.197241 0.012362 0.061464
18.58589 4.26877 5.68159 -0.197241 -0.012362 0.061464
4.77913 3.33230 3.17600 0.132093 -0.253719 0.373683
18.57958 3.87817 3.17600 0.132093 0.253719 0.373683
2.35915 5.00562 4.12329 -0.201104 0.071746 0.391532
16.15960 2.20485 4.12329 -0.201104 -0.071746 0.391532
4.55747 6.04578 9.37671 0.038438 0.086139 0.104566
18.35792 1.16469 9.37671 0.038438 -0.086139 0.104566
7.39097 6.06499 3.48900 -0.053232 -0.032195 -0.209459
21.19142 1.14548 3.48900 -0.053232 0.032195 -0.209459
10.10236 2.46363 7.80754 -0.000439 -0.068716 -0.057293
23.90281 4.74684 7.80754 -0.000439 0.068716 -0.057293
1.85297 1.31298 2.90610 0.080351 -0.111521 0.038803
15.65342 5.89749 2.90610 0.080351 0.111521 0.038803
10.44038 1.30784 9.95376 0.217918 0.026517 -0.409262
24.24083 5.90263 9.95376 0.217918 -0.026517 -0.409262
4.30106 4.92079 7.22903 -0.028786 0.004404 0.190570
18.10151 2.28968 7.22903 -0.028786 -0.004404 0.190570
27.52319 1.70729 4.37334 0.095919 0.042437 0.151849
13.72274 5.50318 4.37334 0.095919 -0.042437 0.151849
12.34469 1.76579 8.46421 0.012093 -0.054975 -0.061858
26.14514 5.44468 8.46421 0.012093 0.054975 -0.061858
2.35318 5.32684 8.65382 -0.069539 0.050953 0.087168
16.15363 1.88363 8.65382 -0.069539 -0.050953 0.087168
1.65639 0.12211 5.04966 -0.171641 0.130058 0.031205
15.45684 7.08836 5.04966 -0.171641 -0.130058 0.031205
10.69311 0.09644 7.83140 -0.053328 0.075596 -0.073755
24.49356 7.11403 7.83140 -0.053328 -0.075596 -0.073755
3.97337 3.65533 9.31851 0.004979 0.058616 -0.062919
17.77382 3.55514 9.31851 0.004979 -0.058616 -0.062919
11.09332 3.42102 5.55690 0.071316 -0.053045 -0.064653
24.89377 3.78945 5.55690 0.071316 0.053045 -0.064653
1.80675 0.55153 7.84636 -0.004660 0.019514 -0.012926
15.60720 6.65894 7.84636 -0.004660 -0.019514 -0.012926
10.29154 0.54566 5.27904 0.085121 0.193627 -0.037408
24.09199 6.66481 5.27904 0.085121 -0.193627 -0.037408
12.84894 4.11863 9.60295 0.010513 0.115237 -0.048352
26.64939 3.09184 9.60295 0.010513 -0.115237 -0.048352
26.95112 5.76056 5.88715 -0.059571 -0.069624 -0.159942
13.15067 1.44991 5.88715 -0.059571 0.069624 -0.159942
12.83254 5.87797 7.26042 0.119033 -0.079236 -0.011683
26.63299 1.33250 7.26042 0.119033 0.079236 -0.011683
1.85025 2.30859 10.15909 -0.027205 0.092669 -0.172988
15.65070 4.90188 10.15909 -0.027205 -0.092669 -0.172988
5.10499 6.39408 2.70951 0.290178 0.175310 0.077335
18.90544 0.81639 2.70951 0.290178 -0.175310 0.077335
7.22077 6.68550 9.87575 -0.010463 -0.203587 0.031953
21.02122 0.52497 9.87575 -0.010463 0.203587 0.031953
7.44218 2.79712 7.21140 0.069750 0.077761 -0.012092
21.24263 4.41335 7.21140 0.069750 -0.077761 -0.012092
7.40010 7.14712 7.34288 0.017469 -0.006900 -0.085862
21.20055 0.06335 7.34288 0.017469 0.006900 -0.085862
4.72412 7.17988 5.90909 0.102558 0.171425 -0.130862
18.52457 0.03059 5.90909 0.102558 -0.171425 -0.130862
7.12078 3.51858 10.16641 -0.243593 0.056332 1.217725
20.92123 3.69189 10.16641 -0.243593 -0.056332 1.217725
5.07602 1.39919 8.33592 0.093762 -0.134164 0.076885
18.87647 5.81128 8.33592 0.093762 0.134164 0.076885
6.86089 1.36222 4.56818 -0.209302 0.016888 0.184058
20.66134 5.84825 4.56818 -0.209302 -0.016888 0.184058
9.38702 4.99492 8.82702 -0.148682 -0.047895 -0.136923
23.18747 2.21555 8.82702 -0.148682 0.047895 -0.136923
13.58108 7.01813 9.89252 0.058233 -0.083228 0.025164
27.38153 0.19234 9.89252 0.058233 0.083228 0.025164
26.68763 6.84777 2.43600 0.087742 -0.059050 0.021990
12.88718 0.36270 2.43600 0.087742 0.059050 0.021990
1.46187 3.18290 6.70750 -0.028420 -0.096912 -0.016026
15.26232 4.02757 6.70750 -0.028420 0.096912 -0.016026
26.57057 0.54696 3.68893 0.080565 0.104638 0.018981
12.77012 6.66351 3.68893 0.080565 -0.104638 0.018981
1.50221 4.15707 7.98190 -0.008662 -0.024059 -0.047811
15.30266 3.05340 7.98190 -0.008662 0.024059 -0.047811
27.13973 3.33214 3.96848 0.048491 -0.210554 0.018950
13.33928 3.87833 3.96848 0.048491 0.210554 0.018950
26.80443 3.87906 2.56187 -0.100747 -0.046928 -0.005957
13.00398 3.33141 2.56187 -0.100747 0.046928 -0.005957
9.49215 2.87144 3.15600 0.037965 -0.020515 -0.077050
23.29260 4.33903 3.15600 0.037965 0.020515 -0.077050
24.05915 5.14306 2.02092 -0.107925 0.152078 -0.159578
10.25870 2.06741 2.02092 -0.107925 -0.152078 -0.159578
26.67566 1.55851 6.31425 0.046534 0.078382 -0.014586
12.87521 5.65196 6.31425 0.046534 -0.078382 -0.014586
3.87773 2.53670 5.61186 -0.004671 -0.028018 0.142681
17.67818 4.67377 5.61186 -0.004671 0.028018 0.142681
4.62682 3.77435 6.30331 0.080609 -0.312994 0.072119
18.42727 3.43612 6.30331 0.080609 0.312994 0.072119
5.44011 2.80218 2.71007 0.225953 0.166259 -0.074334
19.24056 4.40829 2.71007 0.225953 -0.166259 -0.074334
4.90870 3.11638 4.21264 -0.117065 0.152194 -0.001133
18.70915 4.09409 4.21264 -0.117065 -0.152194 -0.001133
2.08294 4.15265 4.58778 0.080476 0.046175 -0.330087
15.88339 3.05782 4.58778 0.080476 -0.046175 -0.330087
7.40782 2.16227 4.37233 0.047548 0.031711 -0.054964
21.20827 5.04820 4.37233 0.047548 -0.031711 -0.054964
10.71152 3.18380 6.45277 0.001671 -0.091969 0.062014
24.51197 4.02667 6.45277 0.001671 0.091969 0.062014
10.57792 4.16512 5.18855 -0.033920 0.125196 -0.128713
24.37837 3.04535 5.18855 -0.033920 -0.125196 -0.128713
2.02756 6.88450 8.27201 -0.015744 -0.012099 -0.030764
15.82801 0.32597 8.27201 -0.015744 0.012099 -0.030764
10.05870 6.89331 4.86834 -0.049268 -0.083825 -0.241856
23.85915 0.31716 4.86834 -0.049268 0.083825 -0.241856
12.65183 3.25620 9.12749 0.026304 -0.028689 0.006750
26.45228 3.95427 9.12749 0.026304 0.028689 0.006750
1.87196 0.39309 6.88070 -0.023802 0.095518 -0.026301
15.67241 6.81738 6.88070 -0.023802 -0.095518 -0.026301
10.31438 0.37430 6.26728 0.068714 0.080391 0.033090
24.11483 6.83617 6.26728 0.068714 -0.080391 0.033090
12.69887 3.94222 10.54180 -0.037622 -0.029217 0.041371
26.49932 3.26825 10.54180 -0.037622 0.029217 0.041371
0.05538 6.42880 5.79701 0.054454 0.151238 -0.032944
13.85583 0.78167 5.79701 0.054454 -0.151238 -0.032944
11.99989 6.39421 7.44305 -0.024588 0.067242 0.023749
25.80034 0.81626 7.44305 -0.024588 -0.067242 0.023749
2.65400 2.86338 9.92240 -0.066723 -0.030869 0.007928
16.45445 4.34709 9.92240 -0.066723 0.030869 0.007928
12.94895 1.54973 6.85972 -0.054970 0.088809 0.060348
26.74940 5.66074 6.85972 -0.054970 -0.088809 0.060348
6.31432 6.10757 3.14079 0.073851 -0.014303 0.090031
20.11477 1.10290 3.14079 0.073851 0.014303 0.090031
6.46040 6.07160 9.99372 0.124589 0.161327 0.021972
20.26085 1.13887 9.99372 0.124589 -0.161327 0.021972
8.36021 2.54782 7.50346 0.022372 -0.097233 -0.018087
22.16066 4.66265 7.50346 0.022372 0.097233 -0.018087
5.00756 0.14077 2.59547 -0.064268 -0.087259 0.026348
18.80801 7.06970 2.59547 -0.064268 0.087259 0.026348
7.19364 0.13022 10.58569 0.002658 0.036161 0.058770
20.99409 7.08025 10.58569 0.002658 -0.036161 0.058770
7.55828 3.65633 6.73221 -0.068150 -0.116997 0.029045
21.35873 3.55414 6.73221 -0.068150 0.116997 0.029045
7.67518 6.32377 6.89249 -0.008565 0.028916 0.003958
21.47563 0.88670 6.89249 -0.008565 -0.028916 0.003958
4.55809 6.34318 6.44800 -0.022185 -0.121249 -0.001026
18.35854 0.86729 6.44800 -0.022185 0.121249 -0.001026
6.91618 2.63338 10.51088 -0.048750 0.078562 -0.102715
20.71663 4.57709 10.51088 -0.048750 -0.078562 -0.102715
7.41025 6.96124 8.34020 -0.023851 0.106489 0.007354
21.21070 0.24923 8.34020 -0.023851 -0.106489 0.007354
4.73075 6.94730 4.96594 0.050135 -0.047772 0.039242
18.53120 0.26317 4.96594 0.050135 0.047772 0.039242
7.24243 3.38921 9.22719 0.203481 -0.085371 -1.034629
21.04288 3.82126 9.22719 0.203481 0.085371 -1.034629
4.79374 0.57179 8.79587 -0.014143 0.018415 -0.070413
18.59419 6.63868 8.79587 -0.014143 -0.018415 -0.070413
7.37705 0.56774 4.31478 0.057552 -0.068987 -0.083158
21.17750 6.64273 4.31478 0.057552 0.068987 -0.083158
9.92300 4.19669 8.66729 0.031583 0.013355 0.008352
23.72345 3.01378 8.66729 0.031583 -0.013355 0.008352
1.96942 5.83463 4.57317 0.199305 -0.081227 -0.373100
15.76987 1.37584 4.57317 0.199305 0.081227 -0.373100
9.95914 5.76693 8.65700 -0.008698 0.036729 -0.027483
23.75959 1.44354 8.65700 -0.008698 -0.036729 -0.027483
4.69842 2.19596 8.78299 -0.044583 0.102134 -0.075510
18.49887 5.01451 8.78299 -0.044583 -0.102134 -0.075510
12.97855 6.87605 10.63930 -0.144541 0.009263 -0.053584
26.77900 0.33442 10.63930 -0.144541 -0.009263 -0.053584
13.18453 0.57539 9.38596 0.000468 0.050701 -0.046647
26.98498 6.63508 9.38596 0.000468 -0.050701 -0.046647
15.68485 5.12985 11.09416 0.098640 0.062607 0.146099
1.88440 2.08062 11.09416 0.098640 -0.062607 0.146099
11.70051 1.80179 4.45151 -0.032336 -0.020806 0.117538
25.50096 5.40868 4.45151 -0.032336 0.020806 0.117538
3.89907 5.02811 3.00766 -0.367638 -0.264488 0.274941
17.69952 2.18236 3.00766 -0.367638 0.264488 0.274941
6.13746 1.32704 6.61949 0.008296 0.079646 0.080626
19.93791 5.88343 6.61949 0.008296 -0.079646 0.080626
14.23469 5.40373 8.70749 -0.066032 0.014969 0.040083
0.43424 1.80674 8.70749 -0.066032 -0.014969 0.040083
-----------------------------------------------------------------------------------
total drift: 0.000721 0.000000 -0.001532
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1007.5928838930 eV
energy without entropy= -1007.5928838930 energy(sigma->0) = -1007.59288389
d Force = 0.1197596E+00[ 0.337E-02, 0.236E+00] d Energy = 0.1193606E+00 0.399E-03
d Force =-0.7142972E+02[-0.701E+02,-0.728E+02] d Ewald =-0.7143168E+02 0.197E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.7634556E-01 (-0.2214661E+01)
number of electron 639.9999994 magnetization
augmentation part 48.7772728 magnetization
free energy = -0.998458429430E+03 energy without entropy= -0.998458429430E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.3912896E-01 (-0.4679683E-01)
number of electron 639.9999994 magnetization
augmentation part 48.7834572 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0278
1.0278
free energy = -0.998497558392E+03 energy without entropy= -0.998497558392E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.3474571E-02 (-0.1060951E-02)
number of electron 639.9999994 magnetization
augmentation part 48.7786460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4432
1.0480 1.8384
free energy = -0.998494083821E+03 energy without entropy= -0.998494083821E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1119888E-02 (-0.6169112E-03)
number of electron 639.9999994 magnetization
augmentation part 48.7775149 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3591
2.1775 0.9499 0.9499
free energy = -0.998492963933E+03 energy without entropy= -0.998492963933E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.3698427E-04 (-0.1123441E-03)
number of electron 639.9999994 magnetization
augmentation part 48.7774316 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3418
2.3582 1.0859 1.0859 0.8371
free energy = -0.998493000917E+03 energy without entropy= -0.998493000917E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.3629169E-04 (-0.2827353E-04)
number of electron 639.9999994 magnetization
augmentation part 48.7778825 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3283
2.4826 1.1508 1.1508 0.9286 0.9286
free energy = -0.998493037209E+03 energy without entropy= -0.998493037209E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4046627E-04 (-0.2391277E-05)
number of electron 639.9999994 magnetization
augmentation part 48.7779598 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3840
2.6350 1.6671 1.2068 0.8438 0.9756 0.9756
free energy = -0.998493077675E+03 energy without entropy= -0.998493077675E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.6456357E-04 (-0.1764332E-05)
number of electron 639.9999994 magnetization
augmentation part 48.7780455 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3357
2.6625 1.7409 1.2701 0.9771 0.9771 0.8612 0.8612
free energy = -0.998493142239E+03 energy without entropy= -0.998493142239E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.4322937E-04 (-0.5353404E-06)
number of electron 639.9999994 magnetization
augmentation part 48.7780510 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3874
2.7454 2.1401 1.2027 1.2027 1.0026 1.0026 0.9018 0.9018
free energy = -0.998493185468E+03 energy without entropy= -0.998493185468E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.5557995E-04 (-0.2385097E-06)
number of electron 639.9999994 magnetization
augmentation part 48.7780406 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4859
2.8988 2.7942 1.5035 1.5035 0.9928 0.9928 0.9351 0.9351 0.8175
free energy = -0.998493241048E+03 energy without entropy= -0.998493241048E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.5343993E-04 (-0.4228318E-06)
number of electron 639.9999994 magnetization
augmentation part 48.7780452 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5606
3.9626 2.6192 1.7721 1.0046 1.0046 1.1779 1.1779 1.1772 0.8552 0.8552
free energy = -0.998493294488E+03 energy without entropy= -0.998493294488E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.3438948E-04 (-0.3023938E-06)
number of electron 639.9999994 magnetization
augmentation part 48.7780627 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5689
4.4493 2.5138 1.8271 1.3531 1.3531 0.9865 0.9865 0.9767 0.9767 0.9176
0.9176
free energy = -0.998493328877E+03 energy without entropy= -0.998493328877E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.1241130E-04 ( 0.2664964E-07)
number of electron 639.9999994 magnetization
augmentation part 48.7780706 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5603
4.9380 2.5036 1.8931 1.3591 1.3591 1.0045 1.0045 0.9898 0.9898 0.9828
0.8851 0.8146
free energy = -0.998493341289E+03 energy without entropy= -0.998493341289E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.5899710E-05 ( 0.1131852E-06)
number of electron 639.9999994 magnetization
augmentation part 48.7780706 magnetization
free energy = -0.998493347188E+03 energy without entropy= -0.998493347188E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.1484 2 -99.1484 3 -98.6988 4 -98.6988 5 -97.7828
6 -97.7828 7 -97.9461 8 -97.9461 9 -78.4799 10 -78.4799
11 -78.5798 12 -78.5798 13 -78.5287 14 -78.5287 15 -78.8424
16 -78.8424 17 -79.2602 18 -79.2602 19 -77.9927 20 -77.9927
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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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102380
Edisp (eV): -9.21996
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 136187.52468138596.56801************ -0.00000 0.00000 -463.78097
Hartree147342.36323148092.81254************ -0.00000 -0.00000 1.34226
E(xc) -2948.41178 -2938.14888 -2939.59113 -0.00000 0.00000 -1.83009
Local ************************278565.04345 -0.00000 0.00000 315.16728
n-local -1704.30665 -1696.09177 -1689.60680 0.00000 -0.00000 -7.96328
augment 446.71143 416.91232 414.15908 -0.00000 0.00000 9.91794
Kinetic 12583.11293 12126.41219 12088.81840 0.00000 0.00000 145.46386
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.75471 -12.79046 -9.84206 0.00000 0.00000 -0.20719
-------------------------------------------------------------------------------------
Total -3.31347 -6.32682 -6.72980 0.00000 0.00000 -1.89020
in kB -1.15979 -2.21453 -2.35558 0.00000 0.00000 -0.66161
external pressure = -1.91 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
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0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
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length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.501E+02 0.128E+02 -.216E+03 -.555E+02 -.141E+02 0.222E+03 0.523E+01 0.125E+01 -.652E+01 -.509E-06 -.320E-04 -.882E-05
0.501E+02 -.128E+02 -.216E+03 -.555E+02 0.141E+02 0.222E+03 0.523E+01 -.125E+01 -.652E+01 -.509E-06 0.320E-04 -.882E-05
0.757E+01 -.451E+02 -.976E+02 -.103E+02 0.508E+02 0.938E+02 0.269E+01 -.569E+01 0.382E+01 0.123E-04 -.162E-04 -.181E-04
0.757E+01 0.451E+02 -.976E+02 -.103E+02 -.508E+02 0.938E+02 0.269E+01 0.569E+01 0.382E+01 0.123E-04 0.162E-04 -.181E-04
-.569E+01 -.228E+02 -.233E+03 0.607E+01 0.251E+02 0.242E+03 -.266E+00 -.217E+01 -.837E+01 -.104E-03 -.249E-04 -.180E-03
-.569E+01 0.228E+02 -.233E+03 0.607E+01 -.251E+02 0.242E+03 -.266E+00 0.217E+01 -.837E+01 -.104E-03 0.249E-04 -.180E-03
-.226E+00 0.395E+00 0.175E+03 0.778E-02 -.405E+00 -.175E+03 0.201E+00 -.961E-02 -.891E+00 0.918E-05 0.849E-05 0.103E-03
-.226E+00 -.395E+00 0.175E+03 0.778E-02 0.405E+00 -.175E+03 0.201E+00 0.961E-02 -.891E+00 0.918E-05 -.849E-05 0.103E-03
0.224E+02 -.336E+01 0.285E+03 -.209E+02 0.418E+01 -.283E+03 -.201E+01 -.110E+01 -.229E+01 0.622E-04 0.879E-04 0.201E-03
0.224E+02 0.336E+01 0.285E+03 -.209E+02 -.418E+01 -.283E+03 -.201E+01 0.110E+01 -.229E+01 0.622E-04 -.879E-04 0.201E-03
-.338E+01 -.399E+01 -.711E+01 0.397E+01 0.305E+01 0.865E+01 -.584E+00 0.101E+01 -.147E+01 -.183E-04 -.472E-04 0.628E-04
-.338E+01 0.399E+01 -.711E+01 0.397E+01 -.305E+01 0.865E+01 -.584E+00 -.101E+01 -.147E+01 -.183E-04 0.472E-04 0.628E-04
0.529E+01 -.267E+00 -.187E+03 -.500E+01 0.963E-01 0.186E+03 -.362E+00 0.175E+00 0.768E+00 -.281E-04 0.836E-05 -.235E-04
0.529E+01 0.267E+00 -.187E+03 -.500E+01 -.963E-01 0.186E+03 -.362E+00 -.175E+00 0.768E+00 -.281E-04 -.836E-05 -.235E-04
-----------------------------------------------------------------------------------------------
0.187E+02 -.104E-09 0.751E+02 0.175E-12 0.618E-13 -.136E-11 -.187E+02 0.000E+00 -.751E+02 0.801E-03 -.906E-12 0.993E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.18497 4.96466 4.25169 0.068306 0.233513 -0.074180
21.98542 2.24581 4.25169 0.068306 -0.233513 -0.074180
1.40919 1.40632 4.29711 -0.011289 -0.008880 0.135223
15.20964 5.80415 4.29711 -0.011289 0.008880 0.135223
10.85448 1.40402 8.56580 -0.058842 -0.007751 0.206039
24.65493 5.80645 8.56580 -0.058842 0.007751 0.206039
3.81417 4.99155 8.68000 0.092306 -0.101637 -0.038900
17.61462 2.21892 8.68000 0.092306 0.101637 -0.038900
2.12419 2.51898 5.03598 -0.079788 -0.071068 0.003754
15.92464 4.69149 5.03598 -0.079788 0.071068 0.003754
7.70101 4.93994 5.63645 -0.093874 0.134965 -0.212162
21.50146 2.27053 5.63645 -0.093874 -0.134965 -0.212162
9.57917 5.41460 4.11199 0.110196 -0.344554 0.247597
23.37962 1.79587 4.11199 0.110196 0.344554 0.247597
7.98861 3.64092 3.59344 -0.120338 0.168257 -0.174455
21.78906 3.56955 3.59344 -0.120338 -0.168257 -0.174455
26.11808 7.00052 3.20466 -0.069913 -0.051723 0.049353
12.31763 0.20995 3.20466 -0.069913 0.051723 0.049353
1.02017 3.37829 7.55634 -0.048449 -0.012922 -0.065198
14.82062 3.83218 7.55634 -0.048449 0.012922 -0.065198
26.93570 4.17571 3.47406 -0.010209 0.108941 0.008010
13.13525 3.03476 3.47406 -0.010209 -0.108941 0.008010
10.32603 2.37456 2.93377 0.005343 0.163134 0.151280
24.12648 4.83591 2.93377 0.005343 -0.163134 0.151280
4.78598 2.93262 5.68931 -0.157732 0.129195 0.074646
18.58643 4.27785 5.68931 -0.157732 -0.129195 0.074646
4.77948 3.32377 3.18633 0.015923 -0.147018 0.381727
18.57993 3.88670 3.18633 0.015923 0.147018 0.381727
2.35537 5.00729 4.13525 0.070418 0.009789 0.030034
16.15582 2.20318 4.13525 0.070418 -0.009789 0.030034
4.55917 6.04555 9.37705 -0.045773 -0.012379 -0.002444
18.35962 1.16492 9.37705 -0.045773 0.012379 -0.002444
7.39957 6.07412 3.47975 -0.018836 -0.125217 -0.172287
21.20002 1.13635 3.47975 -0.018836 0.125217 -0.172287
10.10124 2.46413 7.80767 0.070606 -0.169231 0.022109
23.90169 4.74634 7.80767 0.070606 0.169231 0.022109
1.85498 1.30815 2.90765 0.084347 -0.098957 0.050624
15.65543 5.90232 2.90765 0.084347 0.098957 0.050624
10.44558 1.30646 9.95032 0.105180 -0.004606 -0.060444
24.24603 5.90401 9.95032 0.105180 0.004606 -0.060444
4.30251 4.92337 7.22883 0.019457 -0.025547 0.026199
18.10296 2.28710 7.22883 0.019457 0.025547 0.026199
27.52448 1.70978 4.37071 0.094949 0.044420 0.161234
13.72403 5.50069 4.37071 0.094949 -0.044420 0.161234
12.34644 1.76545 8.46323 -0.031882 -0.069874 -0.056831
26.14689 5.44502 8.46323 -0.031882 0.069874 -0.056831
2.35168 5.32645 8.65075 0.026046 0.036381 0.059409
16.15213 1.88402 8.65075 0.026046 -0.036381 0.059409
1.65599 0.12298 5.05330 -0.189561 0.179799 0.017255
15.45644 7.08749 5.05330 -0.189561 -0.179799 0.017255
10.69255 0.09354 7.82937 -0.026400 0.186284 0.001717
24.49300 7.11693 7.82937 -0.026400 -0.186284 0.001717
3.97355 3.65353 9.31634 -0.010414 0.158661 -0.156717
17.77400 3.55694 9.31634 -0.010414 -0.158661 -0.156717
11.09294 3.42027 5.55483 0.000302 0.070319 -0.118323
24.89339 3.79020 5.55483 0.000302 -0.070319 -0.118323
1.80547 0.55264 7.84609 0.000559 0.028006 -0.002537
15.60592 6.65783 7.84609 0.000559 -0.028006 -0.002537
10.29341 0.54848 5.27654 0.039348 0.080519 -0.084960
24.09386 6.66199 5.27654 0.039348 -0.080519 -0.084960
12.84695 4.11945 9.60383 0.008481 0.098242 -0.062392
26.64740 3.09102 9.60383 0.008481 -0.098242 -0.062392
26.95015 5.76009 5.88563 -0.024744 -0.041141 -0.107354
13.14970 1.45038 5.88563 -0.024744 0.041141 -0.107354
12.83559 5.87737 7.26104 0.046971 -0.037729 -0.025185
26.63604 1.33310 7.26104 0.046971 0.037729 -0.025185
1.84787 2.31107 10.16069 0.003188 0.135635 -0.247115
15.64832 4.89940 10.16069 0.003188 -0.135635 -0.247115
5.10519 6.39627 2.71294 0.281856 0.006264 0.078296
18.90564 0.81420 2.71294 0.281856 -0.006264 0.078296
7.22255 6.68644 9.87604 0.064610 -0.165500 -0.012826
21.02300 0.52403 9.87604 0.064610 0.165500 -0.012826
7.44432 2.79715 7.21427 0.081673 0.011508 0.026691
21.24477 4.41332 7.21427 0.081673 -0.011508 0.026691
7.40148 7.14749 7.34071 0.004251 0.014799 -0.063743
21.20193 0.06298 7.34071 0.004251 -0.014799 -0.063743
4.72688 7.18033 5.91098 0.078836 0.096627 -0.121349
18.52733 0.03014 5.91098 0.078836 -0.096627 -0.121349
7.11273 3.51886 10.18024 -0.078166 0.080817 0.244801
20.91318 3.69161 10.18024 -0.078166 -0.080817 0.244801
5.07779 1.39960 8.33685 0.116702 -0.106817 0.046886
18.87824 5.81087 8.33685 0.116702 0.106817 0.046886
6.86103 1.36109 4.57639 -0.118083 -0.012425 0.109324
20.66148 5.84938 4.57639 -0.118083 0.012425 0.109324
9.38268 4.99464 8.81746 -0.079071 -0.047676 -0.154177
23.18313 2.21583 8.81746 -0.079071 0.047676 -0.154177
13.57864 7.01647 9.89330 0.047251 -0.056298 0.018783
27.37909 0.19400 9.89330 0.047251 0.056298 0.018783
26.69248 6.84599 2.44000 0.104193 -0.077172 -0.014246
12.89203 0.36448 2.44000 0.104193 0.077172 -0.014246
1.46089 3.17977 6.70598 -0.015067 -0.092547 -0.027585
15.26134 4.03070 6.70598 -0.015067 0.092547 -0.027585
26.57124 0.54815 3.68899 0.027090 0.031341 -0.019089
12.77079 6.66232 3.68899 0.027090 -0.031341 -0.019089
1.49844 4.15606 7.98021 0.010359 -0.020720 -0.053235
15.29889 3.05441 7.98021 0.010359 0.020720 -0.053235
27.14382 3.33135 3.96776 0.008009 -0.096301 -0.041472
13.34337 3.87912 3.96776 0.008009 0.096301 -0.041472
26.79707 3.87762 2.56243 -0.108328 -0.039574 -0.013903
12.99662 3.33285 2.56243 -0.108328 0.039574 -0.013903
9.49210 2.87403 3.15757 0.078743 -0.045420 -0.089681
23.29255 4.33644 3.15757 0.078743 0.045420 -0.089681
24.05414 5.14744 2.02357 -0.099577 0.133241 -0.080333
10.25369 2.06303 2.02357 -0.099577 -0.133241 -0.080333
26.67606 1.56187 6.31485 0.042135 0.070866 0.015022
12.87561 5.64860 6.31485 0.042135 -0.070866 0.015022
3.87589 2.53914 5.61118 -0.079880 -0.090105 0.160819
17.67634 4.67133 5.61118 -0.079880 0.090105 0.160819
4.62756 3.77290 6.30120 0.096979 -0.361641 0.068138
18.42801 3.43757 6.30120 0.096979 0.361641 0.068138
5.45205 2.81317 2.72118 0.336543 0.079899 -0.149972
19.25250 4.39730 2.72118 0.336543 -0.079899 -0.149972
4.90830 3.10373 4.21938 -0.100323 0.154969 0.031411
18.70875 4.10674 4.21938 -0.100323 -0.154969 0.031411
2.07167 4.15558 4.58267 0.015352 -0.103399 -0.186249
15.87212 3.05489 4.58267 0.015352 0.103399 -0.186249
7.40241 2.16353 4.36925 0.027111 -0.019268 -0.030239
21.20286 5.04694 4.36925 0.027111 0.019268 -0.030239
10.71367 3.18162 6.45093 -0.015308 -0.078867 0.077393
24.51412 4.02885 6.45093 -0.015308 0.078867 0.077393
10.57637 4.16815 5.18625 0.046468 -0.000307 -0.060847
24.37682 3.04232 5.18625 0.046468 0.000307 -0.060847
2.02558 6.88506 8.27049 -0.007474 -0.024836 -0.035360
15.82603 0.32541 8.27049 -0.007474 0.024836 -0.035360
10.05544 6.89564 4.86374 -0.006220 0.017172 -0.174971
23.85589 0.31483 4.86374 -0.006220 -0.017172 -0.174971
12.65617 3.25546 9.12850 0.017895 -0.017915 0.001725
26.45662 3.95501 9.12850 0.017895 0.017915 0.001725
1.87109 0.39768 6.87987 -0.024469 0.081646 -0.025701
15.67154 6.81279 6.87987 -0.024469 -0.081646 -0.025701
10.31842 0.37670 6.26498 0.059792 0.066917 0.031615
24.11887 6.83377 6.26498 0.059792 -0.066917 0.031615
12.69561 3.94088 10.54195 -0.030536 -0.022432 0.053414
26.49606 3.26959 10.54195 -0.030536 0.022432 0.053414
0.05286 6.43207 5.79755 0.015560 0.112081 -0.023776
13.85331 0.77840 5.79755 0.015560 -0.112081 -0.023776
12.00194 6.39577 7.44510 0.030454 0.025408 0.002201
25.80239 0.81470 7.44510 0.030454 -0.025408 0.002201
2.65219 2.86485 9.91869 -0.087149 -0.046200 0.016941
16.45264 4.34562 9.91869 -0.087149 0.046200 0.016941
12.94758 1.55339 6.85932 -0.042116 0.075703 0.012389
26.74803 5.65708 6.85932 -0.042116 -0.075703 0.012389
6.32678 6.09928 3.13326 0.098090 0.062630 0.123542
20.12723 1.11119 3.13326 0.098090 -0.062630 0.123542
6.46400 6.07391 9.99513 0.047156 0.099968 0.032922
20.26445 1.13656 9.99513 0.047156 -0.099968 0.032922
8.36506 2.54671 7.50003 0.007401 -0.095275 -0.012370
22.16551 4.66376 7.50003 0.007401 0.095275 -0.012370
5.00552 0.14045 2.60001 -0.068324 0.027656 0.013014
18.80597 7.07002 2.60001 -0.068324 -0.027656 0.013014
7.19585 0.13195 10.58422 -0.001944 0.062486 0.089232
20.99630 7.07852 10.58422 -0.001944 -0.062486 0.089232
7.55921 3.65123 6.73053 -0.060420 -0.033761 0.002958
21.35966 3.55924 6.73053 -0.060420 0.033761 0.002958
7.67711 6.32174 6.89632 -0.006846 0.021828 -0.009286
21.47756 0.88873 6.89632 -0.006846 -0.021828 -0.009286
4.55884 6.34278 6.45174 -0.005049 -0.050060 -0.055704
18.35929 0.86769 6.45174 -0.005049 0.050060 -0.055704
6.91148 2.62981 10.50649 -0.100213 -0.097804 -0.002185
20.71193 4.58066 10.50649 -0.100213 0.097804 -0.002185
7.40662 6.96517 8.33827 -0.011157 0.096066 0.019908
21.20707 0.24530 8.33827 -0.011157 -0.096066 0.019908
4.73463 6.94680 4.96734 0.052133 -0.038977 0.069591
18.53508 0.26367 4.96734 0.052133 0.038977 0.069591
7.24648 3.39161 9.22465 0.097070 0.067195 -0.172625
21.04693 3.81886 9.22465 0.097070 -0.067195 -0.172625
4.79271 0.57201 8.79263 -0.031180 -0.012728 -0.034956
18.59316 6.63846 8.79263 -0.031180 0.012728 -0.034956
7.37501 0.56577 4.31111 -0.005316 0.023244 -0.043674
21.17546 6.64470 4.31111 -0.005316 -0.023244 -0.043674
9.92450 4.19659 8.66922 -0.004160 0.058454 0.010790
23.72495 3.01388 8.66922 -0.004160 -0.058454 0.010790
1.96055 5.83196 4.56688 0.090890 0.115694 -0.196002
15.76100 1.37851 4.56688 0.090890 -0.115694 -0.196002
9.95765 5.76831 8.65644 -0.049966 -0.011973 -0.021213
23.75810 1.44216 8.65644 -0.049966 0.011973 -0.021213
4.69684 2.19759 8.77915 -0.053809 0.102129 -0.056346
18.49729 5.01288 8.77915 -0.053809 -0.102129 -0.056346
12.96891 6.87889 10.63504 -0.138137 -0.004838 -0.046171
26.76936 0.33158 10.63504 -0.138137 0.004838 -0.046171
13.18859 0.57589 9.38456 0.007860 0.041708 -0.047618
26.98904 6.63458 9.38456 0.007860 -0.041708 -0.047618
15.69159 5.13072 11.09331 0.097285 0.083769 0.206357
1.89114 2.07975 11.09331 0.097285 -0.083769 0.206357
11.70008 1.80352 4.45262 -0.018700 -0.028435 0.093417
25.50053 5.40695 4.45262 -0.018700 0.028435 0.093417
3.90770 5.02620 3.02060 -0.452044 -0.256754 0.325110
17.70815 2.18427 3.02060 -0.452044 0.256754 0.325110
6.13676 1.32988 6.62164 0.015328 0.048717 0.075484
19.93721 5.88059 6.62164 0.015328 -0.048717 0.075484
14.23542 5.40457 8.70839 -0.069926 0.008423 0.054007
0.43497 1.80590 8.70839 -0.069926 -0.008423 0.054007
-----------------------------------------------------------------------------------
total drift: 0.000967 -0.000000 -0.000850
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1007.7133026048 eV
energy without entropy= -1007.7133026048 energy(sigma->0) = -1007.71330260
d Force = 0.1207444E+00[ 0.800E-01, 0.161E+00] d Energy = 0.1204187E+00 0.326E-03
d Force =-0.3824796E+02[-0.379E+02,-0.386E+02] d Ewald =-0.3824853E+02 0.572E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.120419 1 .order -0.120744 -0.161496 -0.079993
(g-gl).g = 0.647E+00 g.g = 0.689E+00 gl.gl = 0.798E+00
g(Force) = 0.689E+00 g(Stress)= 0.000E+00 ortho = 0.826E-02
gamma = 0.81033
trial = 0.23228
opt step = 0.47193 (harmonic = 0.46026) maximal distance =0.02810541
next E = -1007.754211 (d E = -0.16133)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.6267272E-02 (-0.2355710E+01)
number of electron 639.9999985 magnetization
augmentation part 48.7604707 magnetization
free energy = -0.998487074016E+03 energy without entropy= -0.998487074016E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.4175989E-01 (-0.4987422E-01)
number of electron 639.9999985 magnetization
augmentation part 48.7677554 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0354
1.0354
free energy = -0.998528833908E+03 energy without entropy= -0.998528833908E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.3699822E-02 (-0.1122680E-02)
number of electron 639.9999985 magnetization
augmentation part 48.7625757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4474
1.0434 1.8515
free energy = -0.998525134085E+03 energy without entropy= -0.998525134085E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1158412E-02 (-0.6581507E-03)
number of electron 639.9999985 magnetization
augmentation part 48.7612455 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3525
2.1695 0.9439 0.9439
free energy = -0.998523975673E+03 energy without entropy= -0.998523975673E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.3782948E-04 (-0.1166683E-03)
number of electron 639.9999985 magnetization
augmentation part 48.7611920 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3379
2.3580 1.0798 1.0798 0.8340
free energy = -0.998524013503E+03 energy without entropy= -0.998524013503E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.3866656E-04 (-0.2944177E-04)
number of electron 639.9999985 magnetization
augmentation part 48.7616959 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3251
2.4794 1.1458 1.1458 0.9272 0.9272
free energy = -0.998524052169E+03 energy without entropy= -0.998524052169E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.4361435E-04 (-0.2516548E-05)
number of electron 639.9999985 magnetization
augmentation part 48.7617855 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3802
2.6380 1.6418 1.2182 0.8388 0.9722 0.9722
free energy = -0.998524095784E+03 energy without entropy= -0.998524095784E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.6832503E-04 (-0.1861152E-05)
number of electron 639.9999985 magnetization
augmentation part 48.7618687 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3388
2.6548 1.7423 1.2689 0.9740 0.9740 0.8788 0.8788
free energy = -0.998524164109E+03 energy without entropy= -0.998524164109E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.4692732E-04 (-0.5763132E-06)
number of electron 639.9999985 magnetization
augmentation part 48.7618775 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3917
2.7585 2.1439 1.2216 1.2216 0.9963 0.9963 0.8978 0.8978
free energy = -0.998524211036E+03 energy without entropy= -0.998524211036E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.5885813E-04 (-0.2668064E-06)
number of electron 639.9999985 magnetization
augmentation part 48.7618717 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4852
2.9439 2.7345 1.5063 1.5063 0.9897 0.9897 0.9369 0.9369 0.8226
free energy = -0.998524269894E+03 energy without entropy= -0.998524269894E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.5685976E-04 (-0.4342139E-06)
number of electron 639.9999985 magnetization
augmentation part 48.7618743 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5790
4.0564 2.6139 1.8073 1.2291 1.2291 0.9955 0.9955 1.1430 0.8601 0.8601
free energy = -0.998524326754E+03 energy without entropy= -0.998524326754E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.3868011E-04 (-0.3697626E-06)
number of electron 639.9999985 magnetization
augmentation part 48.7618926 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5810
4.4969 2.5347 1.7992 1.4038 1.4038 0.9877 0.9877 0.9839 0.9839 0.9045
0.9045
free energy = -0.998524365434E+03 energy without entropy= -0.998524365434E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1241625E-04 ( 0.8046872E-08)
number of electron 639.9999985 magnetization
augmentation part 48.7618989 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5588
4.9782 2.5194 1.8945 1.3593 1.3593 0.9802 0.9802 0.9814 0.9814 0.9816
0.9100 0.7806
free energy = -0.998524377850E+03 energy without entropy= -0.998524377850E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.5332840E-05 ( 0.1131442E-06)
number of electron 639.9999985 magnetization
augmentation part 48.7618989 magnetization
free energy = -0.998524383183E+03 energy without entropy= -0.998524383183E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.1911 2 -99.1911 3 -98.6999 4 -98.6999 5 -97.8058
6 -97.8058 7 -97.9487 8 -97.9487 9 -78.4925 10 -78.4925
11 -78.6179 12 -78.6179 13 -78.5878 14 -78.5878 15 -78.8828
16 -78.8828 17 -79.2524 18 -79.2524 19 -77.9972 20 -77.9972
21 -79.2092 22 -79.2092 23 -79.4740 24 -79.4740 25 -79.3573
26 -79.3573 27 -80.3622 28 -80.3622 29 -79.8065 30 -79.8065
31 -77.3406 32 -77.3406 33 -79.4496 34 -79.4496 35 -77.6099
36 -77.6099 37 -78.0201 38 -78.0201 39 -77.0898 40 -77.0898
41 -77.8637 42 -77.8637 43 -78.4306 44 -78.4306 45 -77.7153
46 -77.7153 47 -77.5489 48 -77.5489 49 -78.4352 50 -78.4352
51 -77.6131 52 -77.6131 53 -77.5660 54 -77.5660 55 -78.4490
56 -78.4490 57 -77.8548 58 -77.8548 59 -78.1772 60 -78.1772
61 -78.2908 62 -78.2908 63 -78.4668 64 -78.4668 65 -78.1056
66 -78.1056 67 -78.4195 68 -78.4195 69 -79.3253 70 -79.3253
71 -77.6601 72 -77.6601 73 -78.3202 74 -78.3202 75 -77.6963
76 -77.6963 77 -78.7703 78 -78.7703 79 -76.7343 80 -76.7343
81 -77.9766 82 -77.9766 83 -79.1554 84 -79.1554 85 -76.2319
86 -76.2319 87 -78.5755 88 -78.5755 89 -43.4955 90 -43.4955
91 -41.9233 92 -41.9233 93 -42.1552 94 -42.1552 95 -41.0649
96 -41.0649 97 -42.2035 98 -42.2035 99 -43.4471 100 -43.4471
101 -42.6069 102 -42.6069 103 -43.7226 104 -43.7226 105 -42.0515
106 -42.0515 107 -42.6973 108 -42.6973 109 -41.6090 110 -41.6090
111 -44.5213 112 -44.5213 113 -42.4586 114 -42.4586 115 -42.8438
116 -42.8438 117 -42.5476 118 -42.5476 119 -41.5033 120 -41.5033
121 -42.1709 122 -42.1709 123 -41.0467 124 -41.0467 125 -41.7756
126 -41.7756 127 -41.2569 128 -41.2569 129 -41.6694 130 -41.6694
131 -41.2725 132 -41.2725 133 -42.5507 134 -42.5507 135 -42.2673
136 -42.2673 137 -41.2655 138 -41.2655 139 -41.3379 140 -41.3379
141 -41.5259 142 -41.5259 143 -41.6695 144 -41.6695 145 -41.1759
146 -41.1759 147 -41.5029 148 -41.5029 149 -43.8309 150 -43.8309
151 -41.9354 152 -41.9354 153 -41.8166 154 -41.8166 155 -41.5262
156 -41.5262 157 -41.6053 158 -41.6053 159 -41.1463 160 -41.1463
161 -40.5147 162 -40.5147 163 -43.0076 164 -43.0076 165 -40.4579
166 -40.4579 167 -41.4488 168 -41.4488 169 -42.7085 170 -42.7085
171 -40.2529 172 -40.2529 173 -42.6435 174 -42.6435 175 -40.1718
176 -40.1718 177 -41.3260 178 -41.3260 179 -42.6954 180 -42.6954
181 -41.5990 182 -41.5990 183 -42.7846 184 -42.7846 185 -42.6871
186 -42.6871 187 -45.1001 188 -45.1001 189 -42.4007 190 -42.4007
191 -41.9770 192 -41.9770
E-fermi : -2.6889 XC(G=0): -3.5768 alpha+bet : -2.5444
Fermi energy: -2.6888505228
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.5135 2.00000
2 -27.5135 2.00000
3 -26.9567 2.00000
4 -26.9567 2.00000
5 -26.2330 2.00000
6 -26.2330 2.00000
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11 -24.2801 2.00000
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27 -23.3998 2.00000
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250 -5.8798 2.00000
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255 -5.7342 2.00000
256 -5.7263 2.00000
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258 -5.6922 2.00000
259 -5.6732 2.00000
260 -5.6663 2.00000
261 -5.5918 2.00000
262 -5.5871 2.00000
263 -5.5736 2.00000
264 -5.5700 2.00000
265 -5.5211 2.00000
266 -5.5182 2.00000
267 -5.4664 2.00000
268 -5.4657 2.00000
269 -5.4601 2.00000
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272 -5.3898 2.00000
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279 -5.1006 2.00000
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282 -5.0946 2.00000
283 -4.9941 2.00000
284 -4.9915 2.00000
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287 -4.9214 2.00000
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320 -3.0388 2.00000
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323 0.0812 0.00000
324 0.2859 0.00000
325 0.5924 0.00000
326 0.9319 0.00000
327 1.0184 0.00000
328 1.1194 0.00000
329 1.2832 0.00000
330 1.3314 0.00000
331 1.4059 0.00000
332 1.6320 0.00000
333 1.6678 0.00000
334 1.8233 0.00000
335 1.8367 0.00000
336 1.9551 0.00000
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338 2.0790 0.00000
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345 2.4953 0.00000
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351 2.7287 0.00000
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353 2.8525 0.00000
354 2.8533 0.00000
355 3.0096 0.00000
356 3.0758 0.00000
357 3.1868 0.00000
358 3.2630 0.00000
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360 3.2896 0.00000
361 3.3264 0.00000
362 3.3819 0.00000
363 3.4680 0.00000
364 3.4887 0.00000
365 3.4985 0.00000
366 3.5366 0.00000
367 3.5775 0.00000
368 3.5868 0.00000
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370 3.6175 0.00000
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378 3.8327 0.00000
379 3.8918 0.00000
380 3.9344 0.00000
381 3.9422 0.00000
382 3.9904 0.00000
383 3.9944 0.00000
384 4.0081 0.00000
385 4.0901 0.00000
386 4.1286 0.00000
387 4.1565 0.00000
388 4.1736 0.00000
389 4.1785 0.00000
390 4.2048 0.00000
391 4.2057 0.00000
392 4.2448 0.00000
393 4.2999 0.00000
394 4.3020 0.00000
395 4.3343 0.00000
396 4.3345 0.00000
397 4.4250 0.00000
398 4.4370 0.00000
399 4.4713 0.00000
400 4.4912 0.00000
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402 4.5547 0.00000
403 4.5633 0.00000
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405 4.6246 0.00000
406 4.6366 0.00000
407 4.6567 0.00000
408 4.6790 0.00000
409 4.6897 0.00000
410 4.7120 0.00000
411 4.7224 0.00000
412 4.7398 0.00000
413 4.7692 0.00000
414 4.7813 0.00000
415 4.7820 0.00000
416 4.8181 0.00000
417 4.8488 0.00000
418 4.8532 0.00000
419 4.8673 0.00000
420 4.8849 0.00000
421 4.9223 0.00000
422 4.9416 0.00000
423 4.9430 0.00000
424 4.9610 0.00000
425 4.9659 0.00000
426 5.0034 0.00000
427 5.0336 0.00000
428 5.0393 0.00000
429 5.0808 0.00000
430 5.0913 0.00000
431 5.1041 0.00000
432 5.1104 0.00000
433 5.1572 0.00000
434 5.1980 0.00000
435 5.2157 0.00000
436 5.2403 0.00000
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438 5.2645 0.00000
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440 5.3068 0.00000
441 5.3286 0.00000
442 5.3466 0.00000
443 5.3520 0.00000
444 5.3586 0.00000
445 5.3588 0.00000
446 5.3832 0.00000
447 5.4075 0.00000
448 5.4273 0.00000
k-point 2 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -27.5121 2.00000
2 -27.5121 2.00000
3 -26.9528 2.00000
4 -26.9527 2.00000
5 -26.2315 2.00000
6 -26.2315 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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102346
Edisp (eV): -9.22975
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 136237.79589138637.19946************ 0.00000 -0.00000 -467.10052
Hartree147379.24299148128.84051************ 0.00000 -0.00000 3.92597
E(xc) -2948.15343 -2937.94707 -2939.45920 0.00000 -0.00000 -1.83688
Local ************************278652.02197 -0.00000 -0.00000 314.97905
n-local -1704.02661 -1696.14007 -1688.23005 0.00000 -0.00000 -8.24863
augment 446.35845 416.64943 414.39773 0.00000 -0.00000 9.89976
Kinetic 12579.00761 12124.78636 12091.53807 0.00000 0.00000 145.87116
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.76086 -12.79369 -9.84707 0.00000 0.00000 -0.21247
-------------------------------------------------------------------------------------
Total -4.24979 -7.08982 -6.94837 0.00000 0.00000 -2.72257
in kB -1.48752 -2.48159 -2.43209 0.00000 0.00000 -0.95296
external pressure = -2.13 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.130E+02 0.741E+02 -.174E+03 -.149E+02 -.821E+02 0.177E+03 0.173E+01 0.772E+01 -.290E+01 0.302E-04 0.896E-04 -.800E-04
0.130E+02 -.741E+02 -.174E+03 -.149E+02 0.821E+02 0.177E+03 0.173E+01 -.772E+01 -.290E+01 0.302E-04 -.896E-04 -.800E-04
-.703E+01 0.783E+01 -.125E+03 0.710E+01 -.888E+01 0.132E+03 -.550E-01 0.110E+01 -.672E+01 -.290E-05 -.450E-05 -.120E-04
-.703E+01 -.783E+01 -.125E+03 0.710E+01 0.888E+01 0.132E+03 -.550E-01 -.110E+01 -.672E+01 -.290E-05 0.450E-05 -.120E-04
0.333E+01 0.179E+02 0.135E+03 -.321E+01 -.197E+02 -.143E+03 -.880E-01 0.176E+01 0.807E+01 -.114E-04 0.278E-04 0.151E-04
0.333E+01 -.179E+02 0.135E+03 -.321E+01 0.197E+02 -.143E+03 -.880E-01 -.176E+01 0.807E+01 -.114E-04 -.278E-04 0.151E-04
-.126E+02 0.614E+01 -.478E+02 0.138E+02 -.667E+01 0.408E+02 -.121E+01 0.723E+00 0.767E+01 -.176E-04 0.112E-04 0.447E-04
-.126E+02 -.614E+01 -.478E+02 0.138E+02 0.667E+01 0.408E+02 -.121E+01 -.723E+00 0.767E+01 -.176E-04 -.112E-04 0.447E-04
0.192E+02 0.431E+02 -.131E+03 -.215E+02 -.499E+02 0.135E+03 0.222E+01 0.678E+01 -.356E+01 0.199E-05 0.359E-04 -.609E-04
0.192E+02 -.431E+02 -.131E+03 -.215E+02 0.499E+02 0.135E+03 0.222E+01 -.678E+01 -.356E+01 0.199E-05 -.359E-04 -.609E-04
-.404E+02 0.418E+02 0.108E+03 0.443E+02 -.482E+02 -.110E+03 -.399E+01 0.654E+01 0.220E+01 0.310E-04 -.577E-04 0.873E-05
-.404E+02 -.418E+02 0.108E+03 0.443E+02 0.482E+02 -.110E+03 -.399E+01 -.654E+01 0.220E+01 0.310E-04 0.577E-04 0.873E-05
-.377E+02 0.436E+02 -.904E+02 0.419E+02 -.503E+02 0.894E+02 -.434E+01 0.683E+01 0.106E+01 0.439E-04 0.506E-05 -.313E-04
-.377E+02 -.436E+02 -.904E+02 0.419E+02 0.503E+02 0.894E+02 -.434E+01 -.683E+01 0.106E+01 0.439E-04 -.506E-05 -.313E-04
0.208E+02 -.318E+02 0.605E+02 -.237E+02 0.381E+02 -.575E+02 0.287E+01 -.596E+01 -.292E+01 -.353E-04 0.700E-04 0.870E-04
0.208E+02 0.318E+02 0.605E+02 -.237E+02 -.381E+02 -.575E+02 0.287E+01 0.596E+01 -.292E+01 -.353E-04 -.700E-04 0.870E-04
-.357E+02 -.419E+02 -.886E+02 0.402E+02 0.484E+02 0.874E+02 -.457E+01 -.661E+01 0.119E+01 0.447E-04 0.797E-05 -.455E-04
-.357E+02 0.419E+02 -.886E+02 0.402E+02 -.484E+02 0.874E+02 -.457E+01 0.661E+01 0.119E+01 0.447E-04 -.797E-05 -.455E-04
0.163E+02 -.378E+02 -.125E+03 -.192E+02 0.442E+02 0.129E+03 0.292E+01 -.639E+01 -.335E+01 0.812E-05 -.373E-04 -.343E-04
0.163E+02 0.378E+02 -.125E+03 -.192E+02 -.442E+02 0.129E+03 0.292E+01 0.639E+01 -.335E+01 0.812E-05 0.373E-04 -.343E-04
0.506E+02 0.126E+02 -.216E+03 -.561E+02 -.138E+02 0.222E+03 0.530E+01 0.121E+01 -.647E+01 0.322E-05 -.334E-04 -.912E-05
0.506E+02 -.126E+02 -.216E+03 -.561E+02 0.138E+02 0.222E+03 0.530E+01 -.121E+01 -.647E+01 0.322E-05 0.334E-04 -.912E-05
0.702E+01 -.453E+02 -.975E+02 -.966E+01 0.510E+02 0.936E+02 0.264E+01 -.570E+01 0.383E+01 0.160E-04 -.186E-04 -.159E-04
0.702E+01 0.453E+02 -.975E+02 -.966E+01 -.510E+02 0.936E+02 0.264E+01 0.570E+01 0.383E+01 0.160E-04 0.186E-04 -.159E-04
-.648E+01 -.232E+02 -.233E+03 0.696E+01 0.255E+02 0.242E+03 -.354E+00 -.221E+01 -.840E+01 -.111E-03 -.284E-04 -.198E-03
-.648E+01 0.232E+02 -.233E+03 0.696E+01 -.255E+02 0.242E+03 -.354E+00 0.221E+01 -.840E+01 -.111E-03 0.284E-04 -.198E-03
-.196E+00 0.718E+00 0.175E+03 -.140E-01 -.707E+00 -.174E+03 0.207E+00 -.391E-01 -.918E+00 0.186E-04 0.109E-04 0.104E-03
-.196E+00 -.718E+00 0.175E+03 -.140E-01 0.707E+00 -.174E+03 0.207E+00 0.391E-01 -.918E+00 0.186E-04 -.109E-04 0.104E-03
0.225E+02 -.309E+01 0.284E+03 -.209E+02 0.398E+01 -.282E+03 -.210E+01 -.115E+01 -.213E+01 0.552E-04 0.926E-04 0.205E-03
0.225E+02 0.309E+01 0.284E+03 -.209E+02 -.398E+01 -.282E+03 -.210E+01 0.115E+01 -.213E+01 0.552E-04 -.926E-04 0.205E-03
-.371E+01 -.388E+01 -.767E+01 0.427E+01 0.293E+01 0.918E+01 -.546E+00 0.984E+00 -.145E+01 -.225E-04 -.503E-04 0.727E-04
-.371E+01 0.388E+01 -.767E+01 0.427E+01 -.293E+01 0.918E+01 -.546E+00 -.984E+00 -.145E+01 -.225E-04 0.503E-04 0.727E-04
0.533E+01 -.209E+00 -.187E+03 -.503E+01 0.485E-01 0.187E+03 -.377E+00 0.158E+00 0.799E+00 -.234E-04 0.868E-05 -.211E-04
0.533E+01 0.209E+00 -.187E+03 -.503E+01 -.485E-01 0.187E+03 -.377E+00 -.158E+00 0.799E+00 -.234E-04 -.868E-05 -.211E-04
-----------------------------------------------------------------------------------------------
0.208E+02 0.265E-09 0.805E+02 -.147E-11 0.332E-13 0.110E-10 -.208E+02 0.000E+00 -.805E+02 0.772E-03 0.788E-12 0.109E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.18495 4.96523 4.24920 0.022873 0.211322 -0.079493
21.98540 2.24524 4.24920 0.022873 -0.211322 -0.079493
1.41086 1.40647 4.29844 -0.018136 -0.059208 0.100351
15.21131 5.80400 4.29844 -0.018136 0.059208 0.100351
10.85537 1.40247 8.56890 0.026615 0.033955 -0.352749
24.65582 5.80800 8.56890 0.026615 -0.033955 -0.352749
3.81552 4.99151 8.67280 0.022203 -0.068605 0.375873
17.61597 2.21896 8.67280 0.022203 0.068605 0.375873
2.12531 2.52060 5.03463 -0.075506 -0.071730 0.005397
15.92576 4.68987 5.03463 -0.075506 0.071730 0.005397
7.69228 4.94019 5.63074 -0.082225 0.166564 -0.240995
21.49273 2.27028 5.63074 -0.082225 -0.166564 -0.240995
9.58275 5.40622 4.11539 0.065346 -0.320477 0.244817
23.38320 1.80425 4.11539 0.065346 0.320477 0.244817
7.97985 3.64277 3.58990 -0.097329 0.195284 -0.198048
21.78030 3.56770 3.58990 -0.097329 -0.195284 -0.198048
26.11749 6.99923 3.20369 -0.028786 0.047663 0.125107
12.31704 0.21124 3.20369 -0.028786 -0.047663 0.125107
1.02087 3.37422 7.55536 -0.071307 -0.001543 -0.043875
14.82132 3.83625 7.55536 -0.071307 0.001543 -0.043875
26.92908 4.17713 3.47350 0.062971 -0.033099 0.069898
13.12863 3.03334 3.47350 0.062971 0.033099 0.069898
10.32936 2.38205 2.93365 -0.062371 0.157058 0.060580
24.12981 4.82842 2.93365 -0.062371 -0.157058 0.060580
4.78653 2.92325 5.69729 -0.125185 0.250352 0.089884
18.58698 4.28722 5.69729 -0.125185 -0.250352 0.089884
4.77984 3.31497 3.19698 -0.090226 -0.054140 0.376248
18.58029 3.89550 3.19698 -0.090226 0.054140 0.376248
2.35146 5.00902 4.14758 0.363509 -0.064912 -0.327764
16.15191 2.20145 4.14758 0.363509 0.064912 -0.327764
4.56093 6.04531 9.37740 -0.130817 -0.111568 -0.112520
18.36138 1.16516 9.37740 -0.130817 0.111568 -0.112520
7.40844 6.08354 3.47021 0.012343 -0.225244 -0.133294
21.20889 1.12693 3.47021 0.012343 0.225244 -0.133294
10.10009 2.46464 7.80781 0.142233 -0.270310 0.102311
23.90054 4.74583 7.80781 0.142233 0.270310 0.102311
1.85705 1.30316 2.90924 0.088037 -0.086017 0.063739
15.65750 5.90731 2.90924 0.088037 0.086017 0.063739
10.45094 1.30505 9.94676 -0.015719 -0.038343 0.318663
24.25139 5.90542 9.94676 -0.015719 0.038343 0.318663
4.30401 4.92603 7.22863 0.072441 -0.056927 -0.152260
18.10446 2.28444 7.22863 0.072441 0.056927 -0.152260
27.52582 1.71235 4.36800 0.094239 0.046624 0.170877
13.72537 5.49812 4.36800 0.094239 -0.046624 0.170877
12.34825 1.76510 8.46222 -0.076941 -0.085039 -0.051515
26.14870 5.44537 8.46222 -0.076941 0.085039 -0.051515
2.35014 5.32604 8.64758 0.123253 0.021574 0.030381
16.15059 1.88443 8.64758 0.123253 -0.021574 0.030381
1.65558 0.12388 5.05705 -0.207976 0.230892 0.003069
15.45603 7.08659 5.05705 -0.207976 -0.230892 0.003069
10.69197 0.09056 7.82726 0.001351 0.297609 0.078546
24.49242 7.11991 7.82726 0.001351 -0.297609 0.078546
3.97373 3.65167 9.31410 -0.025682 0.258975 -0.252478
17.77418 3.55880 9.31410 -0.025682 -0.258975 -0.252478
11.09255 3.41950 5.55270 -0.070442 0.194429 -0.170724
24.89300 3.79097 5.55270 -0.070442 -0.194429 -0.170724
1.80415 0.55379 7.84582 0.006126 0.036437 0.007767
15.60460 6.65668 7.84582 0.006126 -0.036437 0.007767
10.29534 0.55138 5.27396 -0.008900 -0.035133 -0.133431
24.09579 6.65909 5.27396 -0.008900 0.035133 -0.133431
12.84490 4.12031 9.60474 0.006185 0.079321 -0.077233
26.64535 3.09016 9.60474 0.006185 -0.079321 -0.077233
26.94916 5.75961 5.88406 0.011206 -0.011380 -0.053276
13.14871 1.45086 5.88406 0.011206 0.011380 -0.053276
12.83874 5.87675 7.26168 -0.026346 0.004314 -0.039959
26.63919 1.33372 7.26168 -0.026346 -0.004314 -0.039959
1.84542 2.31363 10.16234 0.034057 0.179403 -0.319078
15.64587 4.89684 10.16234 0.034057 -0.179403 -0.319078
5.10540 6.39853 2.71648 0.274189 -0.169564 0.080829
18.90585 0.81194 2.71648 0.274189 0.169564 0.080829
7.22439 6.68742 9.87634 0.143206 -0.125423 -0.059363
21.02484 0.52305 9.87634 0.143206 0.125423 -0.059363
7.44653 2.79718 7.21723 0.095337 -0.057050 0.067808
21.24698 4.41329 7.21723 0.095337 0.057050 0.067808
7.40290 7.14786 7.33847 -0.008863 0.035680 -0.041080
21.20335 0.06261 7.33847 -0.008863 -0.035680 -0.041080
4.72973 7.18079 5.91292 0.054308 0.020170 -0.111729
18.53018 0.02968 5.91292 0.054308 -0.020170 -0.111729
7.10442 3.51915 10.19451 0.091805 0.117844 -0.640583
20.90487 3.69132 10.19451 0.091805 -0.117844 -0.640583
5.07962 1.40002 8.33782 0.139939 -0.078183 0.017961
18.88007 5.81045 8.33782 0.139939 0.078183 0.017961
6.86118 1.35992 4.58485 -0.018162 -0.040219 0.025188
20.66163 5.85055 4.58485 -0.018162 0.040219 0.025188
9.37820 4.99435 8.80759 0.001368 -0.050649 -0.170997
23.17865 2.21612 8.80759 0.001368 0.050649 -0.170997
13.57613 7.01476 9.89412 0.032436 -0.027803 0.014912
27.37658 0.19571 9.89412 0.032436 0.027803 0.014912
26.69749 6.84416 2.44413 0.119901 -0.095468 -0.049240
12.89704 0.36631 2.44413 0.119901 0.095468 -0.049240
1.45989 3.17654 6.70442 -0.001471 -0.087855 -0.039476
15.26034 4.03393 6.70442 -0.001471 0.087855 -0.039476
26.57192 0.54938 3.68905 -0.027056 -0.042439 -0.057420
12.77147 6.66109 3.68905 -0.027056 0.042439 -0.057420
1.49454 4.15502 7.97848 0.029437 -0.018026 -0.059354
15.29499 3.05545 7.97848 0.029437 0.018026 -0.059354
27.14804 3.33053 3.96701 -0.036347 0.019813 -0.102895
13.34759 3.87994 3.96701 -0.036347 -0.019813 -0.102895
26.78948 3.87615 2.56301 -0.116090 -0.032016 -0.021413
12.98903 3.33432 2.56301 -0.116090 0.032016 -0.021413
9.49205 2.87670 3.15919 0.122194 -0.070903 -0.102417
23.29250 4.33377 3.15919 0.122194 0.070903 -0.102417
24.04897 5.15196 2.02630 -0.088098 0.108527 0.009939
10.24852 2.05851 2.02630 -0.088098 -0.108527 0.009939
26.67647 1.56535 6.31546 0.037709 0.062821 0.046194
12.87602 5.64512 6.31546 0.037709 -0.062821 0.046194
3.87398 2.54166 5.61049 -0.151729 -0.150615 0.178239
17.67443 4.66881 5.61049 -0.151729 0.150615 0.178239
4.62831 3.77139 6.29903 0.115273 -0.414278 0.063263
18.42876 3.43908 6.29903 0.115273 0.414278 0.063263
5.46436 2.82451 2.73263 0.436969 0.009050 -0.214721
19.26481 4.38596 2.73263 0.436969 -0.009050 -0.214721
4.90789 3.09068 4.22634 -0.082552 0.156347 0.064870
18.70834 4.11979 4.22634 -0.082552 -0.156347 0.064870
2.06004 4.15859 4.57739 -0.057108 -0.261610 -0.045644
15.86049 3.05188 4.57739 -0.057108 0.261610 -0.045644
7.39683 2.16482 4.36607 0.002503 -0.076165 -0.001981
21.19728 5.04565 4.36607 0.002503 0.076165 -0.001981
10.71588 3.17937 6.44902 -0.032601 -0.065231 0.093044
24.51633 4.03110 6.44902 -0.032601 0.065231 0.093044
10.57477 4.17128 5.18388 0.126649 -0.126689 0.007027
24.37522 3.03919 5.18388 0.126649 0.126689 0.007027
2.02352 6.88563 8.26893 0.001040 -0.037850 -0.040237
15.82397 0.32484 8.26893 0.001040 0.037850 -0.040237
10.05207 6.89804 4.85899 0.039066 0.120356 -0.106049
23.85252 0.31243 4.85899 0.039066 -0.120356 -0.106049
12.66065 3.25469 9.12955 0.009428 -0.005557 -0.002659
26.46110 3.95578 9.12955 0.009428 0.005557 -0.002659
1.87020 0.40241 6.87902 -0.025212 0.067355 -0.024457
15.67065 6.80806 6.87902 -0.025212 -0.067355 -0.024457
10.32259 0.37917 6.26260 0.050372 0.052933 0.030029
24.12304 6.83130 6.26260 0.050372 -0.052933 0.030029
12.69224 3.93951 10.54210 -0.023316 -0.015409 0.065562
26.49269 3.27096 10.54210 -0.023316 0.015409 0.065562
0.05025 6.43544 5.79812 -0.024509 0.070971 -0.014472
13.85070 0.77503 5.79812 -0.024509 -0.070971 -0.014472
12.00405 6.39738 7.44722 0.085772 -0.017252 -0.019966
25.80450 0.81309 7.44722 0.085772 0.017252 -0.019966
2.65031 2.86637 9.91487 -0.108737 -0.062128 0.026697
16.45076 4.34410 9.91487 -0.108737 0.062128 0.026697
12.94616 1.55716 6.85891 -0.028859 0.061808 -0.036639
26.74661 5.65331 6.85891 -0.028859 -0.061808 -0.036639
6.33963 6.09073 3.12549 0.124072 0.143355 0.156116
20.14008 1.11974 3.12549 0.124072 -0.143355 0.156116
6.46773 6.07629 9.99657 -0.033760 0.035740 0.044543
20.26818 1.13418 9.99657 -0.033760 -0.035740 0.044543
8.37006 2.54556 7.49650 -0.009292 -0.093127 -0.005951
22.17051 4.66491 7.49650 -0.009292 0.093127 -0.005951
5.00341 0.14011 2.60470 -0.073707 0.148267 -0.001187
18.80386 7.07036 2.60470 -0.073707 -0.148267 -0.001187
7.19814 0.13374 10.58271 -0.006615 0.089854 0.120628
20.99859 7.07673 10.58271 -0.006615 -0.089854 0.120628
7.56017 3.64597 6.72880 -0.052674 0.052144 -0.025399
21.36062 3.56450 6.72880 -0.052674 -0.052144 -0.025399
7.67910 6.31965 6.90026 -0.005274 0.015552 -0.021678
21.47955 0.89082 6.90026 -0.005274 -0.015552 -0.021678
4.55962 6.34237 6.45560 0.012850 0.022713 -0.111911
18.36007 0.86810 6.45560 0.012850 -0.022713 -0.111911
6.90663 2.62612 10.50196 -0.149817 -0.269275 0.090244
20.70708 4.58435 10.50196 -0.149817 0.269275 0.090244
7.40288 6.96922 8.33628 0.001881 0.085467 0.031824
21.20333 0.24125 8.33628 0.001881 -0.085467 0.031824
4.73863 6.94628 4.96879 0.054076 -0.029830 0.100748
18.53908 0.26419 4.96879 0.054076 0.029830 0.100748
7.25065 3.39409 9.22203 -0.015595 0.202148 0.609051
21.05110 3.81638 9.22203 -0.015595 -0.202148 0.609051
4.79165 0.57224 8.78928 -0.048748 -0.044511 0.000845
18.59210 6.63823 8.78928 -0.048748 0.044511 0.000845
7.37291 0.56373 4.30732 -0.071844 0.119936 0.000727
21.17336 6.64674 4.30732 -0.071844 -0.119936 0.000727
9.92605 4.19649 8.67121 -0.046644 0.110042 0.012920
23.72650 3.01398 8.67121 -0.046644 -0.110042 0.012920
1.95141 5.82921 4.56039 -0.033077 0.333801 -0.017762
15.75186 1.38126 4.56039 -0.033077 -0.333801 -0.017762
9.95612 5.76972 8.65586 -0.095451 -0.064105 -0.015522
23.75657 1.44075 8.65586 -0.095451 0.064105 -0.015522
4.69520 2.19927 8.77519 -0.062908 0.101254 -0.037344
18.49565 5.01120 8.77519 -0.062908 -0.101254 -0.037344
12.95895 6.88183 10.63063 -0.128524 -0.018468 -0.042463
26.75940 0.32864 10.63063 -0.128524 0.018468 -0.042463
13.19279 0.57640 9.38310 0.015925 0.030934 -0.047276
26.99324 6.63407 9.38310 0.015925 -0.030934 -0.047276
15.69854 5.13161 11.09243 0.096859 0.104904 0.263549
1.89809 2.07886 11.09243 0.096859 -0.104904 0.263549
11.69964 1.80530 4.45377 -0.004475 -0.036533 0.068421
25.50009 5.40517 4.45377 -0.004475 0.036533 0.068421
3.91660 5.02423 3.03396 -0.535579 -0.247771 0.373741
17.71705 2.18624 3.03396 -0.535579 0.247771 0.373741
6.13604 1.33281 6.62387 0.022991 0.016019 0.071109
19.93649 5.87766 6.62387 0.022991 -0.016019 0.071109
14.23617 5.40545 8.70931 -0.073956 0.001616 0.068445
0.43572 1.80502 8.70931 -0.073956 -0.001616 0.068445
-----------------------------------------------------------------------------------
total drift: 0.000673 0.000000 -0.000490
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1007.7541317681 eV
energy without entropy= -1007.7541317681 energy(sigma->0) = -1007.75413177
d Force = 0.4114525E-01[-0.241E-03, 0.825E-01] d Energy = 0.4082916E-01 0.316E-03
d Force =-0.3872620E+02[-0.384E+02,-0.391E+02] d Ewald =-0.3872675E+02 0.544E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.6561529E-01 (-0.2363983E+01)
number of electron 639.9999993 magnetization
augmentation part 48.7493956 magnetization
free energy = -0.998589993141E+03 energy without entropy= -0.998589993141E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.4310475E-01 (-0.4844310E-01)
number of electron 639.9999993 magnetization
augmentation part 48.7529139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9361
0.9361
free energy = -0.998633097893E+03 energy without entropy= -0.998633097893E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.3030860E-02 (-0.8684078E-03)
number of electron 639.9999993 magnetization
augmentation part 48.7536698 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4286
1.0196 1.8376
free energy = -0.998630067033E+03 energy without entropy= -0.998630067033E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.9537305E-03 (-0.6741083E-03)
number of electron 639.9999993 magnetization
augmentation part 48.7531237 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3388
2.1396 0.9385 0.9385
free energy = -0.998629113302E+03 energy without entropy= -0.998629113302E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.3158302E-04 (-0.1258221E-03)
number of electron 639.9999993 magnetization
augmentation part 48.7534366 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3459
2.4080 0.8095 1.0831 1.0831
free energy = -0.998629144885E+03 energy without entropy= -0.998629144885E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.4991700E-04 (-0.3582483E-04)
number of electron 639.9999993 magnetization
augmentation part 48.7535022 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3066
2.4443 1.0798 1.0798 0.9644 0.9644
free energy = -0.998629194802E+03 energy without entropy= -0.998629194802E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2805715E-04 (-0.2821119E-05)
number of electron 639.9999993 magnetization
augmentation part 48.7536950 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3776
2.6732 1.6661 0.9910 0.9910 1.1560 0.7882
free energy = -0.998629222859E+03 energy without entropy= -0.998629222859E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.5112936E-04 (-0.1641763E-05)
number of electron 639.9999993 magnetization
augmentation part 48.7536208 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3725
2.6778 1.8217 1.0224 1.0224 1.2436 0.9099 0.9099
free energy = -0.998629273989E+03 energy without entropy= -0.998629273989E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.3377108E-04 (-0.3008033E-06)
number of electron 639.9999993 magnetization
augmentation part 48.7536040 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3913
2.6772 2.2214 1.2661 1.2661 1.0061 1.0061 0.8437 0.8437
free energy = -0.998629307760E+03 energy without entropy= -0.998629307760E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.3520054E-04 (-0.1150990E-06)
number of electron 639.9999993 magnetization
augmentation part 48.7536215 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4562
2.9450 2.4936 1.5982 0.9964 0.9964 1.2980 0.8434 0.9676 0.9676
free energy = -0.998629342960E+03 energy without entropy= -0.998629342960E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.3112989E-04 (-0.8560453E-07)
number of electron 639.9999993 magnetization
augmentation part 48.7536287 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5472
3.6891 2.5710 1.6939 1.5297 1.0078 1.0078 1.1364 1.1364 0.8500 0.8500
free energy = -0.998629374090E+03 energy without entropy= -0.998629374090E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.2308433E-04 (-0.1024780E-06)
number of electron 639.9999993 magnetization
augmentation part 48.7536429 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5890
4.3620 2.5553 1.8453 1.8453 1.0030 1.0030 1.0529 1.0529 0.9233 0.9181
0.9181
free energy = -0.998629397175E+03 energy without entropy= -0.998629397175E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.9027222E-05 ( 0.4855266E-07)
number of electron 639.9999993 magnetization
augmentation part 48.7536429 magnetization
free energy = -0.998629406202E+03 energy without entropy= -0.998629406202E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
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E-fermi : -2.8003 XC(G=0): -3.5762 alpha+bet : -2.5444
Fermi energy: -2.8002576970
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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102364
Edisp (eV): -9.24087
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 136332.49864138711.51800************ 0.00000 0.00000 -460.65891
Hartree147454.26814148196.56886************ -0.00000 -0.00000 6.47761
E(xc) -2948.03085 -2937.86672 -2939.46598 -0.00000 0.00000 -1.81850
Local ************************278806.67331 -0.00000 -0.00000 306.73845
n-local -1703.43229 -1695.28700 -1687.51487 0.00000 -0.00000 -8.26706
augment 446.03690 416.63312 414.68307 -0.00000 -0.00000 9.90042
Kinetic 12574.58673 12123.88282 12095.80869 0.00000 0.00000 145.73615
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.77330 -12.80716 -9.84974 0.00000 0.00000 -0.21747
-------------------------------------------------------------------------------------
Total -3.95327 -7.32281 -8.07003 0.00000 0.00000 -2.10931
in kB -1.38373 -2.56315 -2.82469 0.00000 0.00000 -0.73830
external pressure = -2.26 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
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0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
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length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.660E+01 0.381E+02 -.171E+02 -.777E+01 -.436E+02 0.208E+02 0.117E+01 0.554E+01 -.385E+01 0.258E-04 0.463E-05 -.129E-04
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0.334E+01 0.182E+02 0.136E+03 -.319E+01 -.201E+02 -.144E+03 -.996E-01 0.179E+01 0.812E+01 0.349E-04 0.137E-04 0.834E-04
0.334E+01 -.182E+02 0.136E+03 -.319E+01 0.201E+02 -.144E+03 -.996E-01 -.179E+01 0.812E+01 0.349E-04 -.137E-04 0.834E-04
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0.197E+02 0.432E+02 -.131E+03 -.220E+02 -.501E+02 0.135E+03 0.227E+01 0.679E+01 -.354E+01 0.179E-04 0.418E-05 -.712E-04
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0.539E+01 -.233E+00 -.188E+03 -.508E+01 0.780E-01 0.187E+03 -.386E+00 0.149E+00 0.804E+00 0.304E-04 0.106E-04 -.419E-04
0.539E+01 0.233E+00 -.188E+03 -.508E+01 -.780E-01 0.187E+03 -.386E+00 -.149E+00 0.804E+00 0.304E-04 -.106E-04 -.419E-04
-----------------------------------------------------------------------------------------------
0.221E+02 -.467E-09 0.844E+02 0.117E-11 0.711E-13 0.171E-12 -.221E+02 0.000E+00 -.844E+02 0.158E-02 -.112E-11 0.395E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.18524 4.96860 4.24584 -0.076337 0.011570 -0.135028
21.98569 2.24187 4.24584 -0.076337 -0.011570 -0.135028
1.41214 1.40581 4.30101 -0.042095 0.006727 -0.077891
15.21259 5.80466 4.30101 -0.042095 -0.006727 -0.077891
10.85654 1.40151 8.56696 0.037087 0.012345 -0.140773
24.65699 5.80896 8.56696 0.037087 -0.012345 -0.140773
3.81706 4.99054 8.67131 -0.058870 0.067702 0.217617
17.61751 2.21993 8.67131 -0.058870 -0.067702 0.217617
2.12532 2.52111 5.03347 -0.034150 -0.022687 0.037185
15.92577 4.68936 5.03347 -0.034150 0.022687 0.037185
7.68320 4.94267 5.62227 -0.098055 0.193159 -0.171782
21.48365 2.26780 5.62227 -0.098055 -0.193159 -0.171782
9.58691 5.39424 4.12181 0.086781 -0.219187 0.210439
23.38736 1.81623 4.12181 0.086781 0.219187 0.210439
7.97054 3.64711 3.58400 -0.068742 0.225518 -0.195763
21.77099 3.56336 3.58400 -0.068742 -0.225518 -0.195763
26.11657 6.99870 3.20449 0.084181 0.057841 0.021193
12.31612 0.21177 3.20449 0.084181 -0.057841 0.021193
1.02054 3.37048 7.55387 -0.071788 0.016079 -0.038966
14.82099 3.83999 7.55387 -0.071788 -0.016079 -0.038966
26.92389 4.17799 3.47393 0.101527 -0.122847 0.011712
13.12344 3.03248 3.47393 0.101527 0.122847 0.011712
10.33155 2.39100 2.93436 0.007159 0.024874 -0.162295
24.13200 4.81947 2.93436 0.007159 -0.024874 -0.162295
4.78535 2.91809 5.70578 -0.142997 0.114202 0.017111
18.58580 4.29238 5.70578 -0.142997 -0.114202 0.017111
4.77896 3.30620 3.21180 0.118708 -0.171279 0.019059
18.57941 3.90427 3.21180 0.118708 0.171279 0.019059
2.35281 5.00972 4.15441 0.301467 -0.053234 -0.321786
16.15326 2.20075 4.15441 0.301467 0.053234 -0.321786
4.56076 6.04359 9.37620 -0.095297 -0.062193 -0.071840
18.36121 1.16688 9.37620 -0.095297 0.062193 -0.071840
7.41670 6.08910 3.45969 0.123205 -0.223227 -0.098703
21.21715 1.12137 3.45969 0.123205 0.223227 -0.098703
10.10095 2.46146 7.80933 0.107335 -0.180092 0.033210
23.90140 4.74901 7.80933 0.107335 0.180092 0.033210
1.86013 1.29745 2.91156 0.068765 -0.074307 0.116457
15.66058 5.91302 2.91156 0.068765 0.074307 0.116457
10.45563 1.30323 9.94783 0.001843 -0.033634 0.225745
24.25608 5.90724 9.94783 0.001843 0.033634 0.225745
4.30636 4.92770 7.22639 0.054848 -0.048594 -0.103844
18.10681 2.28277 7.22639 0.054848 0.048594 -0.103844
27.52831 1.71533 4.36784 0.051307 0.048795 0.160389
13.72786 5.49514 4.36784 0.051307 -0.048795 0.160389
12.34886 1.76363 8.46060 -0.035690 -0.067439 -0.071955
26.14931 5.44684 8.46060 -0.035690 0.067439 -0.071955
2.35039 5.32596 8.64509 0.143673 0.012269 0.028388
16.15084 1.88451 8.64509 0.143673 -0.012269 0.028388
1.65240 0.12782 5.06051 -0.178957 0.092802 0.069397
15.45285 7.08265 5.06051 -0.178957 -0.092802 0.069397
10.69145 0.09185 7.82641 0.008329 0.218021 0.023968
24.49190 7.11862 7.82641 0.008329 -0.218021 0.023968
3.97355 3.65348 9.30864 0.002599 0.098801 -0.180109
17.77400 3.55699 9.30864 0.002599 -0.098801 -0.180109
11.09124 3.42142 5.54845 -0.045317 0.053709 0.024158
24.89169 3.78905 5.54845 -0.045317 -0.053709 0.024158
1.80303 0.55533 7.84567 0.012673 0.024730 0.006541
15.60348 6.65514 7.84567 0.012673 -0.024730 0.006541
10.29699 0.55356 5.26980 -0.025496 -0.066314 -0.058407
24.09744 6.65691 5.26980 -0.025496 0.066314 -0.058407
12.84311 4.12216 9.60453 -0.024007 0.010430 0.011565
26.64356 3.08831 9.60453 -0.024007 -0.010430 0.011565
26.94840 5.75901 5.88191 0.052329 0.026503 0.010138
13.14795 1.45146 5.88191 0.052329 -0.026503 0.010138
12.84126 5.87625 7.26173 -0.062631 0.035993 -0.010506
26.64171 1.33422 7.26173 -0.062631 -0.035993 -0.010506
1.84364 2.31840 10.15953 -0.011528 0.029190 0.111885
15.64409 4.89207 10.15953 -0.011528 -0.029190 0.111885
5.10930 6.39829 2.72081 0.160383 -0.158026 0.071790
18.90975 0.81218 2.72081 0.160383 0.158026 0.071790
7.22800 6.68662 9.87580 0.176861 0.024805 0.055662
21.02845 0.52385 9.87580 0.176861 -0.024805 0.055662
7.44984 2.79644 7.22085 0.070303 -0.048364 0.042521
21.25029 4.41403 7.22085 0.070303 0.048364 0.042521
7.40407 7.14868 7.33587 -0.010917 0.045118 0.010713
21.20452 0.06179 7.33587 -0.010917 -0.045118 0.010713
4.73306 7.18149 5.91319 0.026170 -0.009141 0.013402
18.53351 0.02898 5.91319 0.026170 0.009141 0.013402
7.09808 3.52100 10.19888 0.039630 -0.165273 -0.533336
20.89853 3.68947 10.19888 0.039630 0.165273 -0.533336
5.08318 1.39934 8.33895 0.096166 0.041105 0.069202
18.88363 5.81113 8.33895 0.096166 -0.041105 0.069202
6.86107 1.35830 4.59292 0.045345 -0.000839 -0.038084
20.66152 5.85217 4.59292 0.045345 0.000839 -0.038084
9.37413 4.99340 8.79627 -0.004484 -0.007359 -0.170011
23.17458 2.21707 8.79627 -0.004484 0.007359 -0.170011
13.57427 7.01283 9.89506 -0.022967 0.026211 0.022976
27.37472 0.19764 9.89506 -0.022967 -0.026211 0.022976
26.70368 6.84119 2.44723 0.032015 -0.083796 0.051237
12.90323 0.36928 2.44723 0.032015 0.083796 0.051237
1.45895 3.17240 6.70246 0.000006 -0.077248 -0.027335
15.25940 4.03807 6.70246 0.000006 0.077248 -0.027335
26.57218 0.54993 3.68833 -0.049989 -0.057296 -0.054626
12.77173 6.66054 3.68833 -0.049989 0.057296 -0.054626
1.49139 4.15383 7.97609 0.042501 -0.023373 -0.068760
15.29184 3.05664 7.97609 0.042501 0.023373 -0.068760
27.15140 3.33005 3.96494 -0.060474 0.066463 -0.114192
13.35095 3.88042 3.96494 -0.060474 -0.066463 -0.114192
26.78099 3.87436 2.56326 -0.112417 0.000535 0.040392
12.98054 3.33611 2.56326 -0.112417 -0.000535 0.040392
9.49366 2.87818 3.15928 0.023258 -0.007347 -0.069779
23.29411 4.33229 3.15928 0.023258 0.007347 -0.069779
24.04306 5.15756 2.02892 -0.065392 0.048110 0.188879
10.24261 2.05291 2.02892 -0.065392 -0.048110 0.188879
26.67736 1.56937 6.31665 0.029856 0.063241 0.032047
12.87691 5.64110 6.31665 0.029856 -0.063241 0.032047
3.87018 2.54192 5.61226 -0.119735 -0.148249 0.200050
17.67063 4.66855 5.61226 -0.119735 0.148249 0.200050
4.63056 3.76442 6.29791 0.092209 -0.293416 0.153328
18.43101 3.44605 6.29791 0.092209 0.293416 0.153328
5.48151 2.83498 2.74019 0.195290 0.178319 -0.018725
19.28196 4.37549 2.74019 0.195290 -0.178319 -0.018725
4.90640 3.08088 4.23356 -0.033123 0.120577 0.159360
18.70685 4.12959 4.23356 -0.033123 -0.120577 0.159360
2.04865 4.15780 4.57196 -0.052894 -0.248636 -0.015543
15.84910 3.05267 4.57196 -0.052894 0.248636 -0.015543
7.39178 2.16498 4.36314 -0.022071 -0.112407 0.023100
21.19223 5.04549 4.36314 -0.022071 0.112407 0.023100
10.71746 3.17643 6.44855 -0.001291 -0.003816 -0.030132
24.51791 4.03404 6.44855 -0.001291 0.003816 -0.030132
10.57502 4.17242 5.18181 0.061274 -0.056031 -0.017347
24.37547 3.03805 5.18181 0.061274 0.056031 -0.017347
2.02167 6.88564 8.26695 0.009321 -0.039150 -0.051602
15.82212 0.32483 8.26695 0.009321 0.039150 -0.051602
10.04953 6.90187 4.85322 0.060165 0.130987 -0.070806
23.84998 0.30860 4.85322 0.060165 -0.130987 -0.070806
12.66486 3.25391 9.13046 0.005366 0.022638 -0.002670
26.46531 3.95656 9.13046 0.005366 -0.022638 -0.002670
1.86905 0.40764 6.87791 -0.024995 0.056504 0.000538
15.66950 6.80283 6.87791 -0.024995 -0.056504 0.000538
10.32708 0.38214 6.26083 0.032317 0.038676 -0.050051
24.12753 6.82833 6.26083 0.032317 -0.038676 -0.050051
12.68885 3.93804 10.54313 -0.001730 0.014132 -0.027098
26.48930 3.27243 10.54313 -0.001730 -0.014132 -0.027098
0.04755 6.43948 5.79843 -0.077514 0.019040 -0.001759
13.84800 0.77099 5.79843 -0.077514 -0.019040 -0.001759
12.00714 6.39862 7.44888 0.107539 -0.043779 -0.042333
25.80759 0.81185 7.44888 0.107539 0.043779 -0.042333
2.64713 2.86692 9.91173 -0.027980 -0.003942 -0.003989
16.44758 4.34355 9.91173 -0.027980 0.003942 -0.003989
12.94448 1.56144 6.85803 -0.008287 0.046108 -0.089312
26.74493 5.64903 6.85803 -0.008287 -0.046108 -0.089312
6.35304 6.08487 3.12051 0.076179 0.196916 0.154463
20.15349 1.12560 3.12051 0.076179 -0.196916 0.154463
6.47067 6.07895 9.99850 -0.084462 -0.013365 0.040379
20.27112 1.13152 9.99850 -0.084462 0.013365 0.040379
8.37450 2.54325 7.49318 -0.001143 -0.088774 0.006853
22.17495 4.66722 7.49318 -0.001143 0.088774 0.006853
5.00050 0.14181 2.60896 -0.057113 0.012386 0.017382
18.80095 7.06866 2.60896 -0.057113 -0.012386 0.017382
7.20013 0.13658 10.58295 0.004204 -0.008894 0.005425
21.00058 7.07389 10.58295 0.004204 0.008894 0.005425
7.56034 3.64188 6.72687 -0.043706 0.068820 -0.015904
21.36079 3.56859 6.72687 -0.043706 -0.068820 -0.015904
7.68085 6.31794 6.90357 -0.009719 0.012522 -0.031202
21.48130 0.89253 6.90357 -0.009719 -0.012522 -0.031202
4.56050 6.34231 6.45761 0.024999 0.061495 -0.137092
18.36095 0.86816 6.45761 0.024999 -0.061495 -0.137092
6.90018 2.61912 10.49905 -0.092704 0.007960 0.005301
20.70063 4.59135 10.49905 -0.092704 -0.007960 0.005301
7.39949 6.97407 8.33489 0.013848 0.074967 0.010703
21.19994 0.23640 8.33489 0.013848 -0.074967 0.010703
4.74301 6.94540 4.97148 0.062821 -0.046175 0.000736
18.54346 0.26507 4.97148 0.062821 0.046175 0.000736
7.25426 3.39908 9.22787 -0.014596 0.210742 0.583702
21.05471 3.81139 9.22787 -0.014596 -0.210742 0.583702
4.79002 0.57185 8.78624 -0.059921 -0.059801 0.021856
18.59047 6.63862 8.78624 -0.059921 0.059801 0.021856
7.37001 0.56349 4.30388 -0.096389 0.141870 0.025246
21.17046 6.64698 4.30388 -0.096389 -0.141870 0.025246
9.92683 4.19789 8.67321 -0.028495 0.076571 0.004980
23.72728 3.01258 8.67321 -0.028495 -0.076571 0.004980
1.94262 5.83121 4.55422 -0.024164 0.313233 0.013423
15.74307 1.37926 4.55422 -0.024164 -0.313233 0.013423
9.95343 5.77015 8.65512 -0.110714 -0.075228 -0.013354
23.75388 1.44032 8.65512 -0.110714 0.075228 -0.013354
4.69286 2.20218 8.77106 -0.020383 0.000352 -0.073950
18.49331 5.00829 8.77106 -0.020383 -0.000352 -0.073950
12.94813 6.88426 10.62604 -0.096705 -0.023008 -0.071407
26.74858 0.32621 10.62604 -0.096705 0.023008 -0.071407
13.19684 0.57728 9.38114 0.035158 -0.010529 -0.025139
26.99729 6.63319 9.38114 0.035158 0.010529 -0.025139
15.70620 5.13385 11.09519 0.064355 0.015100 -0.121122
1.90575 2.07662 11.09519 0.064355 -0.015100 -0.121122
11.69918 1.80643 4.45574 0.003742 -0.026150 0.035164
25.49963 5.40404 4.45574 0.003742 0.026150 0.035164
3.91748 5.01908 3.05120 -0.400063 -0.144813 0.307947
17.71793 2.19139 3.05120 -0.400063 0.144813 0.307947
6.13569 1.33569 6.62686 0.028718 -0.014039 0.043638
19.93614 5.87478 6.62686 0.028718 0.014039 0.043638
14.23586 5.40626 8.71107 -0.075321 -0.001924 0.057754
0.43541 1.80421 8.71107 -0.075321 0.001924 0.057754
-----------------------------------------------------------------------------------
total drift: 0.000570 -0.000000 -0.003414
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1007.8702728258 eV
energy without entropy= -1007.8702728258 energy(sigma->0) = -1007.87027283
d Force = 0.1159442E+00[ 0.888E-01, 0.143E+00] d Energy = 0.1161411E+00-0.197E-03
d Force =-0.7710695E+02[-0.767E+02,-0.776E+02] d Ewald =-0.7710572E+02-0.124E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.116141 1 .order -0.115944 -0.143052 -0.088836
(g-gl).g = 0.538E+00 g.g = 0.511E+00 gl.gl = 0.689E+00
g(Force) = 0.511E+00 g(Stress)= 0.000E+00 ortho =-0.100E-02
gamma = 0.78071
trial = 0.28021
opt step = 0.73936 (harmonic = 0.73936) maximal distance =0.04550284
next E = -1007.942859 (d E = -0.18873)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.5618203E-01 (-0.6346416E+01)
number of electron 640.0000009 magnetization
augmentation part 48.7296137 magnetization
free energy = -0.998573215140E+03 energy without entropy= -0.998573215140E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1172933E+00 (-0.1317085E+00)
number of electron 640.0000009 magnetization
augmentation part 48.7400347 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9318
0.9318
free energy = -0.998690508425E+03 energy without entropy= -0.998690508425E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.8086987E-02 (-0.2374244E-02)
number of electron 640.0000009 magnetization
augmentation part 48.7375182 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4232
1.0203 1.8262
free energy = -0.998682421438E+03 energy without entropy= -0.998682421438E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.2529548E-02 (-0.1827876E-02)
number of electron 640.0000009 magnetization
augmentation part 48.7353016 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3394
2.1289 0.9447 0.9447
free energy = -0.998679891890E+03 energy without entropy= -0.998679891890E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.8240077E-04 (-0.3399862E-03)
number of electron 640.0000009 magnetization
augmentation part 48.7361652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3450
2.4055 0.8064 1.0841 1.0841
free energy = -0.998679974291E+03 energy without entropy= -0.998679974291E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1315881E-03 (-0.9541091E-04)
number of electron 640.0000009 magnetization
augmentation part 48.7363885 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3082
2.4414 1.0883 1.0883 0.9614 0.9614
free energy = -0.998680105879E+03 energy without entropy= -0.998680105879E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.6300824E-04 (-0.7910461E-05)
number of electron 640.0000009 magnetization
augmentation part 48.7368200 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3716
2.6553 1.6388 0.9915 0.9915 1.1670 0.7853
free energy = -0.998680168887E+03 energy without entropy= -0.998680168887E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1144210E-03 (-0.4730996E-05)
number of electron 640.0000009 magnetization
augmentation part 48.7366803 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3671
2.6663 1.7736 1.0196 1.0196 1.2734 0.9086 0.9086
free energy = -0.998680283308E+03 energy without entropy= -0.998680283308E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.7379867E-04 (-0.1062495E-05)
number of electron 640.0000009 magnetization
augmentation part 48.7366678 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3755
2.6429 2.1616 1.2500 1.2500 1.0050 1.0050 0.8448 0.8448
free energy = -0.998680357107E+03 energy without entropy= -0.998680357107E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.7159993E-04 (-0.4542429E-06)
number of electron 640.0000009 magnetization
augmentation part 48.7366971 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4587
2.9873 2.4700 1.6402 0.9926 0.9926 1.2467 0.8561 0.9715 0.9715
free energy = -0.998680428707E+03 energy without entropy= -0.998680428707E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.7166868E-04 (-0.4939446E-06)
number of electron 640.0000009 magnetization
augmentation part 48.7367129 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5307
3.5724 2.5567 1.6241 1.6241 1.0032 1.0032 1.1036 1.1036 0.8578 0.8578
free energy = -0.998680500376E+03 energy without entropy= -0.998680500376E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.4549093E-04 (-0.5386659E-06)
number of electron 640.0000009 magnetization
augmentation part 48.7367172 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5520
4.2092 2.5408 1.7943 1.7943 0.9947 0.9947 1.0767 1.0767 0.8692 0.8609
0.8609
free energy = -0.998680545867E+03 energy without entropy= -0.998680545867E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1863760E-04 (-0.5682394E-07)
number of electron 640.0000009 magnetization
augmentation part 48.7367420 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5399
4.5875 2.5017 1.8418 1.5703 1.0348 1.0348 1.0080 1.0080 1.1151 1.1151
0.8310 0.8310
free energy = -0.998680564504E+03 energy without entropy= -0.998680564504E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.6537448E-05 ( 0.8765797E-07)
number of electron 640.0000009 magnetization
augmentation part 48.7367420 magnetization
free energy = -0.998680571042E+03 energy without entropy= -0.998680571042E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.2216 2 -99.2216 3 -98.7072 4 -98.7072 5 -97.8458
6 -97.8458 7 -97.9188 8 -97.9188 9 -78.5353 10 -78.5353
11 -78.6412 12 -78.6412 13 -78.6928 14 -78.6928 15 -78.8317
16 -78.8317 17 -79.2661 18 -79.2661 19 -78.0123 20 -78.0123
21 -79.2069 22 -79.2069 23 -79.5027 24 -79.5027 25 -79.3730
26 -79.3730 27 -80.3674 28 -80.3674 29 -79.8572 30 -79.8572
31 -77.3254 32 -77.3254 33 -79.5435 34 -79.5435 35 -77.6940
36 -77.6940 37 -77.9805 38 -77.9805 39 -77.0766 40 -77.0766
41 -77.7838 42 -77.7838 43 -78.4350 44 -78.4350 45 -77.7596
46 -77.7596 47 -77.4917 48 -77.4917 49 -78.5032 50 -78.5032
51 -77.6841 52 -77.6841 53 -77.6174 54 -77.6174 55 -78.4519
56 -78.4519 57 -77.8606 58 -77.8606 59 -78.2427 60 -78.2427
61 -78.3337 62 -78.3337 63 -78.4944 64 -78.4944 65 -78.1425
66 -78.1425 67 -78.4742 68 -78.4742 69 -79.1567 70 -79.1567
71 -77.6952 72 -77.6952 73 -78.3512 74 -78.3512 75 -77.6946
76 -77.6946 77 -78.6974 78 -78.6974 79 -76.7625 80 -76.7625
81 -77.9906 82 -77.9906 83 -79.1460 84 -79.1460 85 -76.3055
86 -76.3055 87 -78.6011 88 -78.6011 89 -43.4035 90 -43.4035
91 -41.9336 92 -41.9336 93 -42.1599 94 -42.1599 95 -41.0633
96 -41.0633 97 -42.1519 98 -42.1519 99 -43.3928 100 -43.3928
101 -42.7314 102 -42.7314 103 -43.6053 104 -43.6053 105 -42.0971
106 -42.0971 107 -42.6896 108 -42.6896 109 -41.7837 110 -41.7837
111 -44.2670 112 -44.2670 113 -42.6271 114 -42.6271 115 -42.8889
116 -42.8889 117 -42.5145 118 -42.5145 119 -41.4489 120 -41.4489
121 -42.2348 122 -42.2348 123 -41.0304 124 -41.0304 125 -41.8508
126 -41.8508 127 -41.2890 128 -41.2890 129 -41.6706 130 -41.6706
131 -41.2776 132 -41.2776 133 -42.5187 134 -42.5187 135 -42.2522
136 -42.2522 137 -41.2947 138 -41.2947 139 -41.4889 140 -41.4889
141 -41.5084 142 -41.5084 143 -41.7482 144 -41.7482 145 -41.2463
146 -41.2463 147 -41.5460 148 -41.5460 149 -43.6002 150 -43.6002
151 -41.8613 152 -41.8613 153 -41.8733 154 -41.8733 155 -41.5397
156 -41.5397 157 -41.4778 158 -41.4778 159 -40.9741 160 -40.9741
161 -40.5151 162 -40.5151 163 -43.0030 164 -43.0030 165 -40.4802
166 -40.4802 167 -41.4834 168 -41.4834 169 -42.6856 170 -42.6856
171 -40.3501 172 -40.3501 173 -42.6968 174 -42.6968 175 -40.2275
176 -40.2275 177 -41.2631 178 -41.2631 179 -42.6765 180 -42.6765
181 -41.5938 182 -41.5938 183 -42.5794 184 -42.5794 185 -42.6678
186 -42.6678 187 -45.0605 188 -45.0605 189 -42.3540 190 -42.3540
191 -41.9838 192 -41.9838
E-fermi : -2.8223 XC(G=0): -3.5774 alpha+bet : -2.5444
Fermi energy: -2.8222729216
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.5632 2.00000
2 -27.5632 2.00000
3 -27.0278 2.00000
4 -27.0278 2.00000
5 -26.2450 2.00000
6 -26.2450 2.00000
7 -26.2393 2.00000
8 -26.2393 2.00000
9 -24.9661 2.00000
10 -24.9661 2.00000
11 -24.3233 2.00000
12 -24.3233 2.00000
13 -24.1800 2.00000
14 -24.1800 2.00000
15 -23.9847 2.00000
16 -23.9841 2.00000
17 -23.9616 2.00000
18 -23.9601 2.00000
19 -23.8777 2.00000
20 -23.8763 2.00000
21 -23.8199 2.00000
22 -23.8198 2.00000
23 -23.7275 2.00000
24 -23.7268 2.00000
25 -23.5475 2.00000
26 -23.5475 2.00000
27 -23.3610 2.00000
28 -23.3598 2.00000
29 -23.3218 2.00000
30 -23.3192 2.00000
31 -23.3050 2.00000
32 -23.3037 2.00000
33 -23.1584 2.00000
34 -23.1563 2.00000
35 -23.0919 2.00000
36 -23.0900 2.00000
37 -23.0769 2.00000
38 -23.0755 2.00000
39 -23.0044 2.00000
40 -23.0018 2.00000
41 -22.9937 2.00000
42 -22.9899 2.00000
43 -22.9575 2.00000
44 -22.9563 2.00000
45 -22.9468 2.00000
46 -22.9419 2.00000
47 -22.8793 2.00000
48 -22.8788 2.00000
49 -22.8667 2.00000
50 -22.8663 2.00000
51 -22.7969 2.00000
52 -22.7965 2.00000
53 -22.7214 2.00000
54 -22.7210 2.00000
55 -22.6653 2.00000
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58 -22.6260 2.00000
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60 -22.5306 2.00000
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81 -14.4000 2.00000
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93 -12.3221 2.00000
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99 -11.6841 2.00000
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102 -11.6361 2.00000
103 -11.5745 2.00000
104 -11.5626 2.00000
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108 -11.4168 2.00000
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112 -11.1832 2.00000
113 -11.1633 2.00000
114 -11.1553 2.00000
115 -11.0781 2.00000
116 -11.0632 2.00000
117 -11.0453 2.00000
118 -11.0316 2.00000
119 -11.0043 2.00000
120 -10.9967 2.00000
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124 -10.8492 2.00000
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130 -10.5444 2.00000
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135 -10.2898 2.00000
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137 -10.2635 2.00000
138 -10.2631 2.00000
139 -10.2094 2.00000
140 -10.2043 2.00000
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145 -9.8761 2.00000
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148 -9.6070 2.00000
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150 -9.5699 2.00000
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210 -7.0341 2.00000
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216 -6.8647 2.00000
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232 -6.4114 2.00000
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236 -6.2646 2.00000
237 -6.2022 2.00000
238 -6.1975 2.00000
239 -6.1644 2.00000
240 -6.1638 2.00000
241 -6.1066 2.00000
242 -6.1008 2.00000
243 -6.0809 2.00000
244 -6.0561 2.00000
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250 -5.9001 2.00000
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253 -5.8162 2.00000
254 -5.8086 2.00000
255 -5.7418 2.00000
256 -5.7234 2.00000
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258 -5.7113 2.00000
259 -5.6772 2.00000
260 -5.6713 2.00000
261 -5.6227 2.00000
262 -5.6211 2.00000
263 -5.5720 2.00000
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268 -5.5121 2.00000
269 -5.4914 2.00000
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275 -5.2782 2.00000
276 -5.2763 2.00000
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279 -5.1348 2.00000
280 -5.1329 2.00000
281 -5.1219 2.00000
282 -5.1202 2.00000
283 -5.0280 2.00000
284 -5.0216 2.00000
285 -5.0133 2.00000
286 -5.0103 2.00000
287 -4.9573 2.00000
288 -4.9570 2.00000
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290 -4.9059 2.00000
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296 -4.6635 2.00000
297 -4.6366 2.00000
298 -4.6287 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102324
Edisp (eV): -9.25958
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 136486.21152138831.59776************ 0.00000 -0.00000 -449.13218
Hartree147575.80027148306.00816************ -0.00000 -0.00000 10.76431
E(xc) -2947.77643 -2937.68549 -2939.42346 -0.00000 0.00000 -1.78527
Local ************************279057.80412 0.00000 -0.00000 292.45200
n-local -1702.31791 -1693.70758 -1686.22981 0.00000 -0.00000 -8.30002
augment 445.48654 416.58139 415.11798 -0.00000 0.00000 9.88483
Kinetic 12567.09324 12122.22483 12102.55475 -0.00000 0.00000 145.29144
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.79123 -12.82794 -9.85206 0.00000 0.00000 -0.22616
-------------------------------------------------------------------------------------
Total -3.64660 -7.74966 -9.91170 0.00000 0.00000 -1.05105
in kB -1.27639 -2.71255 -3.46932 0.00000 0.00000 -0.36789
external pressure = -2.49 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.401E+02 -.737E+01 -.545E+03 -.426E+02 0.680E+01 0.551E+03 0.267E+01 0.540E+00 -.552E+01 0.129E-03 -.608E-04 -.162E-03
0.401E+02 0.737E+01 -.545E+03 -.426E+02 -.680E+01 0.551E+03 0.267E+01 -.540E+00 -.552E+01 0.129E-03 0.608E-04 -.162E-03
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-----------------------------------------------------------------------------------------------
0.241E+02 0.117E-09 0.908E+02 0.551E-12 -.192E-12 0.625E-11 -.241E+02 0.000E+00 -.908E+02 0.193E-02 0.849E-13 -.358E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.18571 4.97412 4.24035 -0.226167 -0.306733 -0.225668
21.98616 2.23635 4.24035 -0.226167 0.306733 -0.225668
1.41424 1.40473 4.30522 -0.081545 0.119501 -0.375284
15.21469 5.80574 4.30522 -0.081545 -0.119501 -0.375284
10.85845 1.39994 8.56378 0.059151 -0.024707 0.208096
24.65890 5.81053 8.56378 0.059151 0.024707 0.208096
3.81957 4.98895 8.66886 -0.192479 0.300769 -0.044858
17.62002 2.22152 8.66886 -0.192479 -0.300769 -0.044858
2.12533 2.52194 5.03157 0.034680 0.058324 0.089638
15.92578 4.68853 5.03157 0.034680 -0.058324 0.089638
7.66832 4.94673 5.60840 -0.120647 0.240210 -0.064556
21.46877 2.26374 5.60840 -0.120647 -0.240210 -0.064556
9.59371 5.37461 4.13233 0.101965 -0.058408 0.153984
23.39416 1.83586 4.13233 0.101965 0.058408 0.153984
7.95528 3.65421 3.57433 -0.019489 0.277705 -0.192171
21.75573 3.55626 3.57433 -0.019489 -0.277705 -0.192171
26.11507 6.99782 3.20581 0.272004 0.073059 -0.145465
12.31462 0.21265 3.20581 0.272004 -0.073059 -0.145465
1.02000 3.36436 7.55143 -0.072079 0.046235 -0.030526
14.82045 3.84611 7.55143 -0.072079 -0.046235 -0.030526
26.91539 4.17938 3.47463 0.167026 -0.272962 -0.082336
13.11494 3.03109 3.47463 0.167026 0.272962 -0.082336
10.33514 2.40568 2.93553 0.115461 -0.209192 -0.539085
24.13559 4.80479 2.93553 0.115461 0.209192 -0.539085
4.78341 2.90963 5.71970 -0.177007 -0.129057 -0.110336
18.58386 4.30084 5.71970 -0.177007 0.129057 -0.110336
4.77750 3.29183 3.23607 0.498973 -0.333857 -0.611285
18.57795 3.91864 3.23607 0.498973 0.333857 -0.611285
2.35502 5.01087 4.16559 0.173474 -0.037748 -0.285874
16.15547 2.19960 4.16559 0.173474 0.037748 -0.285874
4.56049 6.04076 9.37423 -0.036877 0.018885 -0.004634
18.36094 1.16971 9.37423 -0.036877 -0.018885 -0.004634
7.43023 6.09820 3.44247 0.310268 -0.223919 -0.035600
21.23068 1.11227 3.44247 0.310268 0.223919 -0.035600
10.10238 2.45624 7.81180 0.046852 -0.028109 -0.081310
23.90283 4.75423 7.81180 0.046852 0.028109 -0.081310
1.86517 1.28808 2.91535 0.036402 -0.054467 0.203691
15.66562 5.92239 2.91535 0.036402 0.054467 0.203691
10.46331 1.30026 9.94957 0.029216 -0.026107 0.074671
24.26376 5.91021 9.94957 0.029216 0.026107 0.074671
4.31021 4.93042 7.22272 0.026712 -0.035449 -0.026645
18.11066 2.28005 7.22272 0.026712 0.035449 -0.026645
27.53240 1.72020 4.36757 -0.018678 0.053041 0.142534
13.73195 5.49027 4.36757 -0.018678 -0.053041 0.142534
12.34986 1.76122 8.45794 0.031625 -0.038578 -0.105683
26.15031 5.44925 8.45794 0.031625 0.038578 -0.105683
2.35081 5.32583 8.64103 0.176400 -0.002645 0.025247
16.15126 1.88464 8.64103 0.176400 0.002645 0.025247
1.64717 0.13427 5.06619 -0.131981 -0.138968 0.183696
15.44762 7.07620 5.06619 -0.131981 0.138968 0.183696
10.69061 0.09398 7.82500 0.019231 0.085297 -0.066464
24.49106 7.11649 7.82500 0.019231 -0.085297 -0.066464
3.97326 3.65644 9.29969 0.049610 -0.174540 -0.057647
17.77371 3.55403 9.29969 0.049610 0.174540 -0.057647
11.08910 3.42457 5.54147 0.003206 -0.182191 0.341552
24.88955 3.78590 5.54147 0.003206 0.182191 0.341552
1.80119 0.55786 7.84543 0.023816 0.005014 0.003626
15.60164 6.65261 7.84543 0.023816 -0.005014 0.003626
10.29968 0.55713 5.26299 -0.053567 -0.119074 0.061807
24.10013 6.65334 5.26299 -0.053567 0.119074 0.061807
12.84018 4.12519 9.60418 -0.072894 -0.106074 0.152994
26.64063 3.08528 9.60418 -0.072894 0.106074 0.152994
26.94716 5.75804 5.87838 0.119681 0.089546 0.113640
13.14671 1.45243 5.87838 0.119681 -0.089546 0.113640
12.84538 5.87542 7.26180 -0.121808 0.088085 0.036197
26.64583 1.33505 7.26180 -0.121808 -0.088085 0.036197
1.84073 2.32621 10.15493 -0.079370 -0.220013 0.782783
15.64118 4.88426 10.15493 -0.079370 0.220013 0.782783
5.11568 6.39791 2.72789 -0.021240 -0.132223 0.061423
18.91613 0.81256 2.72789 -0.021240 0.132223 0.061423
7.23393 6.68530 9.87493 0.231185 0.266661 0.237416
21.03438 0.52517 9.87493 0.231185 -0.266661 0.237416
7.45525 2.79522 7.22678 0.033153 -0.032168 0.001541
21.25570 4.41525 7.22678 0.033153 0.032168 0.001541
7.40600 7.15003 7.33161 -0.013685 0.057402 0.095787
21.20645 0.06044 7.33161 -0.013685 -0.057402 0.095787
4.73852 7.18263 5.91363 -0.020926 -0.053793 0.220106
18.53897 0.02784 5.91363 -0.020926 0.053793 0.220106
7.08769 3.52404 10.20604 -0.039470 -0.616383 -0.383724
20.88814 3.68643 10.20604 -0.039470 0.616383 -0.383724
5.08901 1.39824 8.34079 0.020727 0.233418 0.154809
18.88946 5.81223 8.34079 0.020727 -0.233418 0.154809
6.86089 1.35566 4.60614 0.163255 0.063064 -0.155228
20.66134 5.85481 4.60614 0.163255 -0.063064 -0.155228
9.36747 4.99184 8.77773 0.007039 0.056233 -0.173436
23.16792 2.21863 8.77773 0.007039 -0.056233 -0.173436
13.57122 7.00965 9.89661 -0.122336 0.116250 0.042127
27.37167 0.20082 9.89661 -0.122336 -0.116250 0.042127
26.71382 6.83633 2.45231 -0.114659 -0.063407 0.212413
12.91337 0.37414 2.45231 -0.114659 0.063407 0.212413
1.45742 3.16562 6.69925 0.002319 -0.059645 -0.007607
15.25787 4.04485 6.69925 0.002319 0.059645 -0.007607
26.57261 0.55083 3.68715 -0.087659 -0.081498 -0.050473
12.77216 6.65964 3.68715 -0.087659 0.081498 -0.050473
1.48622 4.15187 7.97218 0.063286 -0.033304 -0.084761
15.28667 3.05860 7.97218 0.063286 0.033304 -0.084761
27.15690 3.32927 3.96155 -0.102707 0.144990 -0.134272
13.35645 3.88120 3.96155 -0.102707 -0.144990 -0.134272
26.76707 3.87144 2.56365 -0.105486 0.053826 0.141652
12.96662 3.33903 2.56365 -0.105486 -0.053826 0.141652
9.49628 2.88060 3.15943 -0.143081 0.096773 -0.013635
23.29673 4.32987 3.15943 -0.143081 -0.096773 -0.013635
24.03338 5.16672 2.03323 -0.018418 -0.067675 0.490392
10.23293 2.04375 2.03323 -0.018418 0.067675 0.490392
26.67881 1.57596 6.31859 0.016731 0.063748 0.010408
12.87836 5.63451 6.31859 0.016731 -0.063748 0.010408
3.86397 2.54235 5.61517 -0.061900 -0.143000 0.236516
17.66442 4.66812 5.61517 -0.061900 0.143000 0.236516
4.63425 3.75300 6.29606 0.052533 -0.073866 0.311505
18.43470 3.45747 6.29606 0.052533 0.073866 0.311505
5.50961 2.85213 2.75257 -0.243668 0.434365 0.324648
19.31006 4.35834 2.75257 -0.243668 -0.434365 0.324648
4.90395 3.06482 4.24541 0.053177 0.055769 0.334031
18.70440 4.14565 4.24541 0.053177 -0.055769 0.334031
2.02998 4.15651 4.56306 -0.035407 -0.208230 0.019266
15.83043 3.05396 4.56306 -0.035407 0.208230 0.019266
7.38349 2.16523 4.35835 -0.068358 -0.179832 0.070262
21.18394 5.04524 4.35835 -0.068358 0.179832 0.070262
10.72005 3.17162 6.44776 0.046266 0.097707 -0.227800
24.52050 4.03885 6.44776 0.046266 -0.097707 -0.227800
10.57543 4.17430 5.17842 -0.047348 0.062163 -0.057362
24.37588 3.03617 5.17842 -0.047348 -0.062163 -0.057362
2.01862 6.88566 8.26372 0.022799 -0.040620 -0.070363
15.81907 0.32481 8.26372 0.022799 0.040620 -0.070363
10.04536 6.90813 4.84377 0.095727 0.150667 -0.011977
23.84581 0.30234 4.84377 0.095727 -0.150667 -0.011977
12.67177 3.25264 9.13196 -0.001426 0.071784 -0.001120
26.47222 3.95783 9.13196 -0.001426 -0.071784 -0.001120
1.86715 0.41622 6.87609 -0.024847 0.038594 0.042865
15.66760 6.79425 6.87609 -0.024847 -0.038594 0.042865
10.33443 0.38702 6.25794 0.001576 0.014565 -0.178344
24.13488 6.82345 6.25794 0.001576 -0.014565 -0.178344
12.68330 3.93565 10.54481 0.033345 0.063252 -0.176361
26.48375 3.27482 10.54481 0.033345 -0.063252 -0.176361
0.04311 6.44609 5.79896 -0.164005 -0.067874 0.018456
13.84356 0.76438 5.79896 -0.164005 0.067874 0.018456
12.01219 6.40065 7.45159 0.143249 -0.087665 -0.079230
25.81264 0.80982 7.45159 0.143249 0.087665 -0.079230
2.64193 2.86781 9.90660 0.110356 0.094444 -0.056539
16.44238 4.34266 9.90660 0.110356 -0.094444 -0.056539
12.94173 1.56845 6.85660 0.025479 0.019280 -0.174315
26.74218 5.64202 6.85660 0.025479 -0.019280 -0.174315
6.37501 6.07526 3.11234 -0.009528 0.282476 0.146996
20.17546 1.13521 3.11234 -0.009528 -0.282476 0.146996
6.47549 6.08330 10.00165 -0.167726 -0.093083 0.034245
20.27594 1.12717 10.00165 -0.167726 0.093083 0.034245
8.38177 2.53947 7.48776 0.008589 -0.081386 0.026078
22.18222 4.67100 7.48776 0.008589 0.081386 0.026078
4.99572 0.14460 2.61594 -0.026748 -0.208977 0.046901
18.79617 7.06587 2.61594 -0.026748 0.208977 0.046901
7.20340 0.14124 10.58336 0.023072 -0.167035 -0.177059
21.00385 7.06923 10.58336 0.023072 0.167035 -0.177059
7.56061 3.63517 6.72372 -0.029704 0.092321 0.001013
21.36106 3.57530 6.72372 -0.029704 -0.092321 0.001013
7.68372 6.31515 6.90899 -0.017750 0.010484 -0.044236
21.48417 0.89532 6.90899 -0.017750 -0.010484 -0.044236
4.56194 6.34220 6.46091 0.045096 0.123088 -0.177546
18.36239 0.86827 6.46091 0.045096 -0.123088 -0.177546
6.88961 2.60765 10.49427 -0.004390 0.449273 -0.118612
20.69006 4.60282 10.49427 -0.004390 -0.449273 -0.118612
7.39394 6.98202 8.33261 0.034184 0.057492 -0.026447
21.19439 0.22845 8.33261 0.034184 -0.057492 -0.026447
4.75018 6.94397 4.97588 0.077623 -0.074408 -0.165206
18.55063 0.26650 4.97588 0.077623 0.074408 -0.165206
7.26016 3.40726 9.23745 -0.014509 0.224848 0.553054
21.06061 3.80321 9.23745 -0.014509 -0.224848 0.553054
4.78735 0.57121 8.78126 -0.077433 -0.082451 0.053287
18.58780 6.63926 8.78126 -0.077433 0.082451 0.053287
7.36528 0.56309 4.29823 -0.143590 0.185694 0.071309
21.16573 6.64738 4.29823 -0.143590 -0.185694 0.071309
9.92811 4.20017 8.67648 -0.011203 0.035946 -0.003508
23.72856 3.01030 8.67648 -0.011203 -0.035946 -0.003508
1.92820 5.83448 4.54412 0.001489 0.264646 0.052213
15.72865 1.37599 4.54412 0.001489 -0.264646 0.052213
9.94903 5.77085 8.65390 -0.144115 -0.100024 -0.009100
23.74948 1.43962 8.65390 -0.144115 0.100024 -0.009100
4.68902 2.20694 8.76431 0.051709 -0.164320 -0.131283
18.48947 5.00353 8.76431 0.051709 0.164320 -0.131283
12.93040 6.88825 10.61851 -0.035211 -0.028947 -0.127542
26.73085 0.32222 10.61851 -0.035211 0.028947 -0.127542
13.20347 0.57873 9.37792 0.065904 -0.081091 0.013969
27.00392 6.63174 9.37792 0.065904 0.081091 0.013969
15.71874 5.13751 11.09972 -0.001323 -0.132386 -0.713743
1.91829 2.07296 11.09972 -0.001323 0.132386 -0.713743
11.69843 1.80828 4.45896 0.017812 -0.008556 -0.020002
25.49888 5.40219 4.45896 0.017812 0.008556 -0.020002
3.91893 5.01064 3.07946 -0.179689 0.014976 0.198416
17.71938 2.19983 3.07946 -0.179689 -0.014976 0.198416
6.13512 1.34043 6.63176 0.038620 -0.064022 -0.001046
19.93557 5.87004 6.63176 0.038620 0.064022 -0.001046
14.23534 5.40760 8.71396 -0.077920 -0.007561 0.040045
0.43489 1.80287 8.71396 -0.077920 0.007561 0.040045
-----------------------------------------------------------------------------------
total drift: 0.000958 0.000000 -0.003665
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1007.9401542352 eV
energy without entropy= -1007.9401542352 energy(sigma->0) = -1007.94015424
d Force = 0.6910892E-01[-0.735E-02, 0.146E+00] d Energy = 0.6988141E-01-0.772E-03
d Force =-0.1244477E+03[-0.123E+03,-0.126E+03] d Ewald =-0.1244417E+03-0.597E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.5995198E-01 (-0.1661459E+01)
number of electron 640.0000000 magnetization
augmentation part 48.7558960 magnetization
free energy = -0.998740516486E+03 energy without entropy= -0.998740516486E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2993848E-01 (-0.3341403E-01)
number of electron 640.0000000 magnetization
augmentation part 48.7542155 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9325
0.9325
free energy = -0.998770454963E+03 energy without entropy= -0.998770454963E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1870046E-02 (-0.5802369E-03)
number of electron 640.0000000 magnetization
augmentation part 48.7541351 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4127
1.0500 1.7755
free energy = -0.998768584917E+03 energy without entropy= -0.998768584917E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.6025399E-03 (-0.4105086E-03)
number of electron 640.0000000 magnetization
augmentation part 48.7550833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3442
2.1183 0.9572 0.9572
free energy = -0.998767982377E+03 energy without entropy= -0.998767982377E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.3267326E-04 (-0.7584487E-04)
number of electron 640.0000000 magnetization
augmentation part 48.7545387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3631
2.4357 1.0915 1.0915 0.8338
free energy = -0.998768015050E+03 energy without entropy= -0.998768015050E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.4856034E-04 (-0.2241649E-04)
number of electron 640.0000000 magnetization
augmentation part 48.7543542 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3297
2.4585 1.0657 1.0657 1.0292 1.0292
free energy = -0.998768063611E+03 energy without entropy= -0.998768063611E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3105578E-04 (-0.1811644E-05)
number of electron 640.0000000 magnetization
augmentation part 48.7544645 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3901
2.6913 1.6160 1.0155 1.0155 1.1908 0.8115
free energy = -0.998768094667E+03 energy without entropy= -0.998768094667E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.4668666E-04 (-0.1155400E-05)
number of electron 640.0000000 magnetization
augmentation part 48.7544631 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3724
2.6366 1.8369 1.0291 1.0291 1.1677 0.9537 0.9537
free energy = -0.998768141353E+03 energy without entropy= -0.998768141353E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.2883210E-04 (-0.1944783E-06)
number of electron 640.0000000 magnetization
augmentation part 48.7544754 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4122
2.7115 2.2146 1.2901 1.2901 1.0365 1.0365 0.8591 0.8591
free energy = -0.998768170185E+03 energy without entropy= -0.998768170185E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.3338279E-04 (-0.9657039E-07)
number of electron 640.0000000 magnetization
augmentation part 48.7544972 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4434
2.8682 2.3477 1.4837 1.4837 1.0163 1.0163 0.9657 0.9657 0.8434
free energy = -0.998768203568E+03 energy without entropy= -0.998768203568E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.2510082E-04 (-0.3398915E-07)
number of electron 640.0000000 magnetization
augmentation part 48.7545089 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5101
3.4526 2.5807 1.7678 1.0558 1.0558 1.1843 1.1843 1.1510 0.8340 0.8340
free energy = -0.998768228669E+03 energy without entropy= -0.998768228669E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.2035982E-04 (-0.1660934E-07)
number of electron 640.0000000 magnetization
augmentation part 48.7545167 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5602
3.8991 2.5349 1.7539 1.7539 1.0462 1.0462 1.1536 1.1536 1.0459 0.8874
0.8874
free energy = -0.998768249029E+03 energy without entropy= -0.998768249029E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.9641182E-05 ( 0.7509028E-07)
number of electron 640.0000000 magnetization
augmentation part 48.7545167 magnetization
free energy = -0.998768258670E+03 energy without entropy= -0.998768258670E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.2300 2 -99.2300 3 -98.7207 4 -98.7207 5 -97.8452
6 -97.8452 7 -97.9170 8 -97.9170 9 -78.5498 10 -78.5498
11 -78.6394 12 -78.6394 13 -78.6956 14 -78.6956 15 -78.8495
16 -78.8495 17 -79.2860 18 -79.2860 19 -78.0272 20 -78.0272
21 -79.2232 22 -79.2232 23 -79.5205 24 -79.5205 25 -79.3954
26 -79.3954 27 -80.3528 28 -80.3528 29 -79.8651 30 -79.8651
31 -77.3379 32 -77.3379 33 -79.5735 34 -79.5735 35 -77.6934
36 -77.6934 37 -78.0144 38 -78.0144 39 -77.0763 40 -77.0763
41 -77.7625 42 -77.7625 43 -78.4458 44 -78.4458 45 -77.7610
46 -77.7610 47 -77.5051 48 -77.5051 49 -78.5096 50 -78.5096
51 -77.6840 52 -77.6840 53 -77.6115 54 -77.6115 55 -78.4541
56 -78.4541 57 -77.8689 58 -77.8689 59 -78.2663 60 -78.2663
61 -78.3482 62 -78.3482 63 -78.5074 64 -78.5074 65 -78.1584
66 -78.1584 67 -78.4796 68 -78.4796 69 -79.1180 70 -79.1180
71 -77.6995 72 -77.6995 73 -78.3502 74 -78.3502 75 -77.6967
76 -77.6967 77 -78.6894 78 -78.6894 79 -76.7714 80 -76.7714
81 -77.9956 82 -77.9956 83 -79.1634 84 -79.1634 85 -76.3234
86 -76.3234 87 -78.6095 88 -78.6095 89 -43.4336 90 -43.4336
91 -41.9411 92 -41.9411 93 -42.1933 94 -42.1933 95 -41.0800
96 -41.0800 97 -42.1836 98 -42.1836 99 -43.4152 100 -43.4152
101 -42.7433 102 -42.7433 103 -43.6647 104 -43.6647 105 -42.1090
106 -42.1090 107 -42.7075 108 -42.7075 109 -41.8332 110 -41.8332
111 -44.2843 112 -44.2843 113 -42.6244 114 -42.6244 115 -42.8685
116 -42.8685 117 -42.5552 118 -42.5552 119 -41.4724 120 -41.4724
121 -42.2181 122 -42.2181 123 -41.0372 124 -41.0372 125 -41.8904
126 -41.8904 127 -41.3044 128 -41.3044 129 -41.6765 130 -41.6765
131 -41.2953 132 -41.2953 133 -42.5424 134 -42.5424 135 -42.2733
136 -42.2733 137 -41.3280 138 -41.3280 139 -41.4796 140 -41.4796
141 -41.5224 142 -41.5224 143 -41.7696 144 -41.7696 145 -41.2210
146 -41.2210 147 -41.5465 148 -41.5465 149 -43.5461 150 -43.5461
151 -41.8869 152 -41.8869 153 -41.8733 154 -41.8733 155 -41.5347
156 -41.5347 157 -41.4771 158 -41.4771 159 -41.0058 160 -41.0058
161 -40.5249 162 -40.5249 163 -42.9790 164 -42.9790 165 -40.5696
166 -40.5696 167 -41.4754 168 -41.4754 169 -42.7202 170 -42.7202
171 -40.3703 172 -40.3703 173 -42.6668 174 -42.6668 175 -40.2566
176 -40.2566 177 -41.2751 178 -41.2751 179 -42.6831 180 -42.6831
181 -41.6061 182 -41.6061 183 -42.6388 184 -42.6388 185 -42.6775
186 -42.6775 187 -45.0470 188 -45.0470 189 -42.3482 190 -42.3482
191 -41.9944 192 -41.9944
E-fermi : -2.8205 XC(G=0): -3.5753 alpha+bet : -2.5444
Fermi energy: -2.8205428961
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.5836 2.00000
2 -27.5836 2.00000
3 -27.0546 2.00000
4 -27.0546 2.00000
5 -26.2560 2.00000
6 -26.2559 2.00000
7 -26.2508 2.00000
8 -26.2507 2.00000
9 -24.9697 2.00000
10 -24.9697 2.00000
11 -24.3106 2.00000
12 -24.3106 2.00000
13 -24.2111 2.00000
14 -24.2111 2.00000
15 -24.0070 2.00000
16 -24.0063 2.00000
17 -23.9862 2.00000
18 -23.9848 2.00000
19 -23.9065 2.00000
20 -23.9052 2.00000
21 -23.8480 2.00000
22 -23.8479 2.00000
23 -23.7551 2.00000
24 -23.7545 2.00000
25 -23.5443 2.00000
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27 -23.3710 2.00000
28 -23.3700 2.00000
29 -23.3300 2.00000
30 -23.3273 2.00000
31 -23.3181 2.00000
32 -23.3164 2.00000
33 -23.1723 2.00000
34 -23.1708 2.00000
35 -23.1102 2.00000
36 -23.1097 2.00000
37 -23.0701 2.00000
38 -23.0686 2.00000
39 -23.0079 2.00000
40 -23.0060 2.00000
41 -22.9833 2.00000
42 -22.9822 2.00000
43 -22.9704 2.00000
44 -22.9687 2.00000
45 -22.9517 2.00000
46 -22.9471 2.00000
47 -22.8974 2.00000
48 -22.8960 2.00000
49 -22.8883 2.00000
50 -22.8877 2.00000
51 -22.8182 2.00000
52 -22.8177 2.00000
53 -22.7565 2.00000
54 -22.7560 2.00000
55 -22.6762 2.00000
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57 -22.6329 2.00000
58 -22.6313 2.00000
59 -22.5331 2.00000
60 -22.5331 2.00000
61 -22.4986 2.00000
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63 -22.1858 2.00000
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68 -22.0851 2.00000
69 -22.0339 2.00000
70 -22.0333 2.00000
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93 -12.3271 2.00000
94 -12.3264 2.00000
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99 -11.7067 2.00000
100 -11.7062 2.00000
101 -11.6629 2.00000
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103 -11.5948 2.00000
104 -11.5826 2.00000
105 -11.4594 2.00000
106 -11.4470 2.00000
107 -11.4312 2.00000
108 -11.4209 2.00000
109 -11.2946 2.00000
110 -11.2939 2.00000
111 -11.2060 2.00000
112 -11.2041 2.00000
113 -11.1774 2.00000
114 -11.1697 2.00000
115 -11.0894 2.00000
116 -11.0788 2.00000
117 -11.0491 2.00000
118 -11.0396 2.00000
119 -11.0142 2.00000
120 -11.0046 2.00000
121 -10.9563 2.00000
122 -10.9499 2.00000
123 -10.8731 2.00000
124 -10.8561 2.00000
125 -10.7982 2.00000
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127 -10.7315 2.00000
128 -10.7281 2.00000
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130 -10.5551 2.00000
131 -10.5020 2.00000
132 -10.4929 2.00000
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135 -10.2936 2.00000
136 -10.2900 2.00000
137 -10.2650 2.00000
138 -10.2623 2.00000
139 -10.2246 2.00000
140 -10.2171 2.00000
141 -10.0729 2.00000
142 -10.0637 2.00000
143 -9.9965 2.00000
144 -9.9917 2.00000
145 -9.8898 2.00000
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147 -9.6346 2.00000
148 -9.6186 2.00000
149 -9.5818 2.00000
150 -9.5812 2.00000
151 -9.5467 2.00000
152 -9.5285 2.00000
153 -9.3868 2.00000
154 -9.3794 2.00000
155 -9.2945 2.00000
156 -9.2917 2.00000
157 -9.2706 2.00000
158 -9.2655 2.00000
159 -9.1978 2.00000
160 -9.1949 2.00000
161 -9.1124 2.00000
162 -9.0919 2.00000
163 -9.0536 2.00000
164 -9.0423 2.00000
165 -8.9554 2.00000
166 -8.9267 2.00000
167 -8.8860 2.00000
168 -8.8700 2.00000
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170 -8.8027 2.00000
171 -8.7577 2.00000
172 -8.7403 2.00000
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174 -8.6815 2.00000
175 -8.6556 2.00000
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183 -8.1180 2.00000
184 -8.1175 2.00000
185 -8.0295 2.00000
186 -8.0050 2.00000
187 -7.9610 2.00000
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191 -7.8433 2.00000
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194 -7.7555 2.00000
195 -7.7050 2.00000
196 -7.6888 2.00000
197 -7.5776 2.00000
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199 -7.4816 2.00000
200 -7.4783 2.00000
201 -7.4245 2.00000
202 -7.4033 2.00000
203 -7.3491 2.00000
204 -7.3395 2.00000
205 -7.3279 2.00000
206 -7.3150 2.00000
207 -7.2391 2.00000
208 -7.2353 2.00000
209 -7.0519 2.00000
210 -7.0424 2.00000
211 -6.9868 2.00000
212 -6.9806 2.00000
213 -6.9576 2.00000
214 -6.9491 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
43.490 49.952 0.012 -0.014 -0.009 0.017 -0.018 -0.012
49.952 57.377 0.014 -0.016 -0.010 0.019 -0.021 -0.014
0.012 0.014 8.850 0.002 0.003 11.986 0.002 0.004
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total augmentation occupancy for first ion, spin component: 1
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-0.768 0.623 -0.505 0.571 -5.120 0.312 -0.349 2.771
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102302
Edisp (eV): -9.26887
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 136537.07656138861.73165************ 0.00000 0.00000 -447.36844
Hartree147611.60254148335.67697************ -0.00000 -0.00000 12.97908
E(xc) -2948.06340 -2938.01167 -2939.79986 -0.00000 0.00000 -1.77074
Local ************************279116.18619 -0.00000 0.00000 288.06663
n-local -1702.55033 -1694.30358 -1686.98342 0.00000 -0.00000 -8.29568
augment 445.37245 416.73264 415.40183 -0.00000 0.00000 9.91077
Kinetic 12565.28353 12124.35943 12107.20793 -0.00000 0.00000 145.52099
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.80366 -12.84162 -9.85905 0.00000 0.00000 -0.23191
-------------------------------------------------------------------------------------
Total -3.09468 -6.93423 -7.56870 0.00000 0.00000 -1.18932
in kB -1.08321 -2.42714 -2.64922 0.00000 0.00000 -0.41629
external pressure = -2.05 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.239E+02 0.300E-09 0.925E+02 0.231E-13 0.319E-12 0.296E-11 -.239E+02 0.000E+00 -.925E+02 0.129E-02 0.224E-12 0.622E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.18426 4.97455 4.23598 -0.122332 -0.261762 -0.144445
21.98471 2.23592 4.23598 -0.122332 0.261762 -0.144445
1.41466 1.40508 4.30450 -0.108387 0.107016 -0.220662
15.21511 5.80539 4.30450 -0.108387 -0.107016 -0.220662
10.85983 1.39898 8.56376 0.055524 -0.024236 0.249784
24.66028 5.81149 8.56376 0.055524 0.024236 0.249784
3.81937 4.99040 8.66733 -0.137627 0.201906 -0.145611
17.61982 2.22007 8.66733 -0.137627 -0.201906 -0.145611
2.12559 2.52278 5.03130 0.045136 0.069568 0.072225
15.92604 4.68769 5.03130 0.045136 -0.069568 0.072225
7.66014 4.95051 5.60112 -0.137030 0.227021 -0.045000
21.46059 2.25996 5.60112 -0.137030 -0.227021 -0.045000
9.59780 5.36455 4.13863 0.013698 -0.035157 0.125495
23.39825 1.84592 4.13863 0.013698 0.035157 0.125495
7.94766 3.65975 3.56817 -0.016458 0.164197 -0.239180
21.74811 3.55072 3.56817 -0.016458 -0.164197 -0.239180
26.11635 6.99793 3.20538 0.226508 0.054937 -0.110817
12.31590 0.21254 3.20538 0.226508 -0.054937 -0.110817
1.01921 3.36171 7.55001 -0.062309 0.062196 -0.028319
14.81966 3.84876 7.55001 -0.062309 -0.062196 -0.028319
26.91246 4.17804 3.47436 0.172621 -0.207183 -0.085766
13.11201 3.03243 3.47436 0.172621 0.207183 -0.085766
10.33776 2.41133 2.93210 0.075224 -0.116114 -0.342437
24.13821 4.79914 2.93210 0.075224 0.116114 -0.342437
4.78115 2.90452 5.72570 -0.151973 -0.203540 -0.168924
18.58160 4.30595 5.72570 -0.151973 0.203540 -0.168924
4.78050 3.28232 3.24343 0.346673 -0.189484 -0.560237
18.58095 3.92815 3.24343 0.346673 0.189484 -0.560237
2.35740 5.01115 4.16895 -0.020174 -0.019004 -0.153889
16.15785 2.19932 4.16895 -0.020174 0.019004 -0.153889
4.56008 6.03951 9.37323 0.005406 0.094015 0.039700
18.36053 1.17096 9.37323 0.005406 -0.094015 0.039700
7.43917 6.10100 3.43376 0.327631 -0.186733 -0.045778
21.23962 1.10947 3.43376 0.327631 0.186733 -0.045778
10.10342 2.45347 7.81241 0.024689 0.025105 -0.090473
23.90387 4.75700 7.81241 0.024689 -0.025105 -0.090473
1.86792 1.28309 2.91872 0.055532 -0.048508 0.097252
15.66837 5.92738 2.91872 0.055532 0.048508 0.097252
10.46729 1.29861 9.95097 0.037335 -0.024075 0.044974
24.26774 5.91186 9.95097 0.037335 0.024075 0.044974
4.31230 4.93149 7.22072 0.003156 -0.023229 0.016112
18.11275 2.27898 7.22072 0.003156 0.023229 0.016112
27.53427 1.72298 4.36850 -0.044277 0.054619 0.106845
13.73382 5.48749 4.36850 -0.044277 -0.054619 0.106845
12.35058 1.75975 8.45585 0.065512 -0.018603 -0.099283
26.15103 5.45072 8.45585 0.065512 0.018603 -0.099283
2.35232 5.32575 8.63922 0.098019 0.022663 0.018795
16.15277 1.88472 8.63922 0.098019 -0.022663 0.018795
1.64364 0.13641 5.07033 -0.117278 -0.167751 0.163109
15.44409 7.07406 5.07033 -0.117278 0.167751 0.163109
10.69035 0.09565 7.82382 0.024379 0.019869 -0.083640
24.49080 7.11482 7.82382 0.024379 -0.019869 -0.083640
3.97348 3.65660 9.29488 0.034015 -0.193377 -0.033196
17.77393 3.55387 9.29488 0.034015 0.193377 -0.033196
11.08808 3.42476 5.54059 0.027672 -0.172320 0.296721
24.88853 3.78571 5.54059 0.027672 0.172320 0.296721
1.80046 0.55914 7.84534 0.029917 -0.009422 0.027574
15.60091 6.65133 7.84534 0.029917 0.009422 0.027574
10.30060 0.55799 5.26011 -0.039283 -0.056612 0.072312
24.10105 6.65248 5.26011 -0.039283 0.056612 0.072312
12.83820 4.12589 9.60514 -0.063189 -0.109012 0.095553
26.63865 3.08458 9.60514 -0.063189 0.109012 0.095553
26.94745 5.75822 5.87750 0.085230 0.052842 0.093489
13.14700 1.45225 5.87750 0.085230 -0.052842 0.093489
12.84650 5.87567 7.26210 -0.064541 0.053741 0.018926
26.64695 1.33480 7.26210 -0.064541 -0.053741 0.018926
1.83872 2.32840 10.15849 -0.050055 -0.128448 0.533023
15.63917 4.88207 10.15849 -0.050055 0.128448 0.533023
5.11866 6.39674 2.73182 -0.085868 -0.132703 0.072901
18.91911 0.81373 2.73182 -0.085868 0.132703 0.072901
7.23854 6.68663 9.87627 0.120223 0.121633 0.186588
21.03899 0.52384 9.87627 0.120223 -0.121633 0.186588
7.45815 2.79438 7.22970 0.007461 0.001238 -0.046524
21.25860 4.41609 7.22970 0.007461 -0.001238 -0.046524
7.40684 7.15112 7.33024 -0.008065 0.034598 0.094957
21.20729 0.05935 7.33024 -0.008065 -0.034598 0.094957
4.74104 7.18280 5.91548 -0.025621 -0.036012 0.130708
18.54149 0.02767 5.91548 -0.025621 0.036012 0.130708
7.08231 3.52096 10.20670 -0.070739 -0.489122 -0.086781
20.88276 3.68951 10.20670 -0.070739 0.489122 -0.086781
5.09202 1.39943 8.34284 0.016329 0.138139 0.162519
18.89247 5.81104 8.34284 0.016329 -0.138139 0.162519
6.86201 1.35483 4.61147 0.114848 0.085768 -0.151205
20.66246 5.85564 4.61147 0.114848 -0.085768 -0.151205
9.36425 4.99149 8.76735 -0.028027 0.023316 -0.165211
23.16470 2.21898 8.76735 -0.028027 -0.023316 -0.165211
13.56883 7.00896 9.89768 -0.110199 0.117550 0.033479
27.36928 0.20151 9.89768 -0.110199 -0.117550 0.033479
26.71794 6.83347 2.45638 -0.080392 -0.074383 0.161266
12.91749 0.37700 2.45638 -0.080392 0.074383 0.161266
1.45668 3.16186 6.69762 -0.001686 -0.051527 0.007913
15.25713 4.04861 6.69762 -0.001686 0.051527 0.007913
26.57217 0.55066 3.68620 -0.079436 -0.056363 -0.032352
12.77172 6.65981 3.68620 -0.079436 0.056363 -0.032352
1.48416 4.15067 7.96963 0.064516 -0.045999 -0.094182
15.28461 3.05980 7.96963 0.064516 0.045999 -0.094182
27.15883 3.32996 3.95890 -0.097520 0.095124 -0.097386
13.35838 3.88051 3.95890 -0.097520 -0.095124 -0.097386
26.75946 3.87041 2.56489 -0.114266 0.043701 0.104270
12.95901 3.34006 2.56489 -0.114266 -0.043701 0.104270
9.49651 2.88251 3.15941 -0.092063 0.073866 -0.025572
23.29696 4.32796 3.15941 -0.092063 -0.073866 -0.025572
24.02849 5.17071 2.03897 -0.032260 0.006879 0.306330
10.22804 2.03976 2.03897 -0.032260 -0.006879 0.306330
26.67964 1.57966 6.31962 0.007259 0.055660 0.025951
12.87919 5.63081 6.31962 0.007259 -0.055660 0.025951
3.86047 2.54150 5.61835 -0.071676 -0.152229 0.244309
17.66092 4.66897 5.61835 -0.071676 0.152229 0.244309
4.63644 3.74685 6.29747 0.030303 0.020001 0.369036
18.43689 3.46362 6.29747 0.030303 -0.020001 0.369036
5.52157 2.86376 2.76105 -0.136692 0.352612 0.275699
19.32202 4.34671 2.76105 -0.136692 -0.352612 0.275699
4.90315 3.05737 4.25369 0.083301 0.039787 0.308337
18.70360 4.15310 4.25369 0.083301 -0.039787 0.308337
2.02057 4.15434 4.55885 0.015087 -0.115558 -0.006147
15.82102 3.05613 4.55885 0.015087 0.115558 -0.006147
7.37892 2.16401 4.35652 -0.039532 -0.146177 0.068381
21.17937 5.04646 4.35652 -0.039532 0.146177 0.068381
10.72166 3.16999 6.44569 0.017009 0.109804 -0.188648
24.52211 4.04048 6.44569 0.017009 -0.109804 -0.188648
10.57528 4.17568 5.17633 -0.047150 0.039438 -0.035662
24.37573 3.03479 5.17633 -0.047150 -0.039438 -0.035662
2.01730 6.88537 8.26161 0.022900 -0.025291 -0.080763
15.81775 0.32510 8.26161 0.022900 0.025291 -0.080763
10.04403 6.91232 4.83905 0.087569 0.088622 -0.009352
23.84448 0.29815 4.83905 0.087569 -0.088622 -0.009352
12.67515 3.25255 9.13269 -0.011614 0.073173 -0.004831
26.47560 3.95792 9.13269 -0.011614 -0.073173 -0.004831
1.86604 0.42070 6.87551 -0.026040 0.029140 0.039445
15.66649 6.78977 6.87551 -0.026040 -0.029140 0.039445
10.33805 0.38951 6.25520 -0.013857 -0.009601 -0.173488
24.13850 6.82096 6.25520 -0.013857 0.009601 -0.173488
12.68082 3.93494 10.54433 0.028469 0.057193 -0.122054
26.48127 3.27553 10.54433 0.028469 -0.057193 -0.122054
0.03972 6.44883 5.79935 -0.132358 -0.039873 0.024467
13.84017 0.76164 5.79935 -0.132358 0.039873 0.024467
12.01574 6.40099 7.45234 0.083178 -0.061304 -0.080906
25.81619 0.80948 7.45234 0.083178 0.061304 -0.080906
2.64019 2.86895 9.90367 0.077211 0.068949 -0.040296
16.44064 4.34152 9.90367 0.077211 -0.068949 -0.040296
12.94057 1.57203 6.85461 0.030618 0.008509 -0.152283
26.74102 5.63844 6.85461 0.030618 -0.008509 -0.152283
6.38571 6.07265 3.10943 -0.039688 0.311405 0.137385
20.18616 1.13782 3.10943 -0.039688 -0.311405 0.137385
6.47661 6.08474 10.00345 -0.068369 -0.022163 0.009455
20.27706 1.12573 10.00345 -0.068369 0.022163 0.009455
8.38540 2.53702 7.48529 0.019159 -0.074019 0.035815
22.18585 4.67345 7.48529 0.019159 0.074019 0.035815
4.99318 0.14441 2.61971 -0.014055 -0.286285 0.055997
18.79363 7.06606 2.61971 -0.014055 0.286285 0.055997
7.20518 0.14228 10.58224 0.025267 -0.093403 -0.106518
21.00563 7.06819 10.58224 0.025267 0.093403 -0.106518
7.56052 3.63257 6.72218 -0.020916 0.075157 0.027213
21.36097 3.57790 6.72218 -0.020916 -0.075157 0.027213
7.68499 6.31386 6.91132 -0.029251 0.037894 -0.034450
21.48544 0.89661 6.91132 -0.029251 -0.037894 -0.034450
4.56298 6.34306 6.46120 0.042077 0.085549 -0.148692
18.36343 0.86741 6.46120 0.042077 -0.085549 -0.148692
6.88440 2.60536 10.49105 -0.019961 0.376304 -0.107682
20.68485 4.60511 10.49105 -0.019961 -0.376304 -0.107682
7.39148 6.98635 8.33130 0.047889 0.046398 -0.019574
21.19193 0.22412 8.33130 0.047889 -0.046398 -0.019574
4.75427 6.94271 4.97681 0.082357 -0.052691 -0.112576
18.55472 0.26776 4.97681 0.082357 0.052691 -0.112576
7.26294 3.41294 9.24624 0.038900 0.175389 0.246065
21.06339 3.79753 9.24624 0.038900 -0.175389 0.246065
4.78547 0.57029 8.77921 -0.060863 -0.020693 0.034385
18.58592 6.64018 8.77921 -0.060863 0.020693 0.034385
7.36189 0.56428 4.29600 -0.109939 0.135817 0.063987
21.16234 6.64619 4.29600 -0.109939 -0.135817 0.063987
9.92865 4.20156 8.67805 -0.007430 0.017626 -0.009356
23.72910 3.00891 8.67805 -0.007430 -0.017626 -0.009356
1.92115 5.83805 4.53956 0.065969 0.167530 0.027086
15.72160 1.37242 4.53956 0.065969 -0.167530 0.027086
9.94580 5.77045 8.65324 -0.116610 -0.051457 -0.017263
23.74625 1.44002 8.65324 -0.116610 0.051457 -0.017263
4.68752 2.20805 8.76002 0.034939 -0.137725 -0.099454
18.48797 5.00242 8.76002 0.034939 0.137725 -0.099454
12.92144 6.88999 10.61388 -0.040418 -0.033757 -0.116855
26.72189 0.32048 10.61388 -0.040418 0.033757 -0.116855
13.20721 0.57883 9.37645 0.057131 -0.074712 0.011556
27.00766 6.63164 9.37645 0.057131 0.074712 0.011556
15.72488 5.13832 11.09664 0.009474 -0.071839 -0.491595
1.92443 2.07215 11.09664 0.009474 0.071839 -0.491595
11.69819 1.80913 4.46040 0.024073 -0.001780 -0.039441
25.49864 5.40134 4.46040 0.024073 0.001780 -0.039441
3.91830 5.00662 3.09478 -0.014837 0.043478 0.118203
17.71875 2.20385 3.09478 -0.014837 -0.043478 0.118203
6.13513 1.34227 6.63415 0.046901 -0.080706 -0.008705
19.93558 5.86820 6.63415 0.046901 0.080706 -0.008705
14.23451 5.40820 8.71568 -0.071986 -0.010788 0.047869
0.43406 1.80227 8.71568 -0.071986 0.010788 0.047869
-----------------------------------------------------------------------------------
total drift: 0.001270 0.000000 -0.002513
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1008.0371252917 eV
energy without entropy= -1008.0371252917 energy(sigma->0) = -1008.03712529
d Force = 0.9699333E-01[ 0.804E-01, 0.114E+00] d Energy = 0.9697106E-01 0.223E-04
d Force =-0.4632191E+02[-0.460E+02,-0.467E+02] d Ewald =-0.4632224E+02 0.333E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.096971 1 .order -0.096993 -0.113629 -0.080357
(g-gl).g = 0.748E+00 g.g = 0.762E+00 gl.gl = 0.511E+00
g(Force) = 0.762E+00 g(Stress)= 0.000E+00 ortho =-0.160E-01
gamma = 1.46259
trial = 0.15383
opt step = 0.52536 (harmonic = 0.52536) maximal distance =0.05231790
next E = -1008.134185 (d E = -0.19403)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.9007970E-01 (-0.9682242E+01)
number of electron 639.9999983 magnetization
augmentation part 48.7959865 magnetization
free energy = -0.998678169329E+03 energy without entropy= -0.998678169329E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1785200E+00 (-0.1974212E+00)
number of electron 639.9999983 magnetization
augmentation part 48.8017134 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9363
0.9363
free energy = -0.998856689334E+03 energy without entropy= -0.998856689334E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.1083253E-01 (-0.3497113E-02)
number of electron 639.9999983 magnetization
augmentation part 48.7930930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4015
1.0495 1.7535
free energy = -0.998845856800E+03 energy without entropy= -0.998845856800E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.3272436E-02 (-0.2404743E-02)
number of electron 639.9999983 magnetization
augmentation part 48.7924576 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3386
2.0941 0.9608 0.9608
free energy = -0.998842584364E+03 energy without entropy= -0.998842584364E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1998839E-03 (-0.4327874E-03)
number of electron 639.9999983 magnetization
augmentation part 48.7920312 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3521
2.4099 1.0842 1.0842 0.8299
free energy = -0.998842784248E+03 energy without entropy= -0.998842784248E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.2615764E-03 (-0.1255601E-03)
number of electron 639.9999983 magnetization
augmentation part 48.7916131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3272
2.4440 1.0751 1.0751 1.0208 1.0208
free energy = -0.998843045825E+03 energy without entropy= -0.998843045825E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1371792E-03 (-0.1166779E-04)
number of electron 639.9999983 magnetization
augmentation part 48.7923222 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3764
2.6609 1.5619 1.0118 1.0118 1.2086 0.8033
free energy = -0.998843183004E+03 energy without entropy= -0.998843183004E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1911792E-03 (-0.6481794E-05)
number of electron 639.9999983 magnetization
augmentation part 48.7922135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3613
2.6315 1.7369 1.0228 1.0228 1.2544 0.9304 0.9304
free energy = -0.998843374183E+03 energy without entropy= -0.998843374183E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.1099404E-03 (-0.1535758E-05)
number of electron 639.9999983 magnetization
augmentation part 48.7922458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3782
2.6714 2.0161 1.2752 1.2752 1.0168 1.0168 0.9191 0.8351
free energy = -0.998843484124E+03 energy without entropy= -0.998843484124E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1168032E-03 (-0.7435657E-06)
number of electron 639.9999983 magnetization
augmentation part 48.7922929 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4524
2.9238 2.4958 1.4509 1.4509 0.9972 0.9972 0.8469 0.9544 0.9544
free energy = -0.998843600927E+03 energy without entropy= -0.998843600927E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1059316E-03 (-0.7986318E-06)
number of electron 639.9999983 magnetization
augmentation part 48.7923198 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5373
3.6612 2.5272 1.5527 1.5527 1.0183 1.0183 1.1492 1.1492 0.8723 0.8723
free energy = -0.998843706858E+03 energy without entropy= -0.998843706858E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.7134103E-04 (-0.8417067E-06)
number of electron 639.9999983 magnetization
augmentation part 48.7923303 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5473
3.9960 2.5447 1.7776 1.7776 1.0120 1.0120 1.1336 1.1336 0.8525 0.8905
0.8905
free energy = -0.998843778199E+03 energy without entropy= -0.998843778199E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.2735916E-04 (-0.1166354E-06)
number of electron 639.9999983 magnetization
augmentation part 48.7923566 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5967
4.8444 2.4855 2.0114 1.4508 1.4508 1.0541 1.0541 1.0568 1.0568 1.0173
0.8391 0.8391
free energy = -0.998843805559E+03 energy without entropy= -0.998843805559E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1290723E-04 ( 0.4548629E-07)
number of electron 639.9999983 magnetization
augmentation part 48.7923681 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7041
5.8160 2.6989 2.4616 1.4491 1.4491 1.2365 1.2365 1.0216 1.0216 0.8856
0.8856 0.9958 0.9958
free energy = -0.998843818466E+03 energy without entropy= -0.998843818466E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1048093E-04 ( 0.7766900E-07)
number of electron 639.9999983 magnetization
augmentation part 48.7923669 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7363
6.3392 2.7606 2.5583 1.6146 1.4220 1.4220 1.0253 1.0253 1.2218 1.2218
1.1095 0.8908 0.8908 0.8064
free energy = -0.998843828947E+03 energy without entropy= -0.998843828947E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.5638343E-05 ( 0.1167106E-06)
number of electron 639.9999983 magnetization
augmentation part 48.7923669 magnetization
free energy = -0.998843834585E+03 energy without entropy= -0.998843834585E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.2524 2 -99.2524 3 -98.7534 4 -98.7534 5 -97.8444
6 -97.8444 7 -97.9128 8 -97.9128 9 -78.5856 10 -78.5856
11 -78.6375 12 -78.6375 13 -78.7023 14 -78.7023 15 -78.8952
16 -78.8952 17 -79.3337 18 -79.3337 19 -78.0631 20 -78.0631
21 -79.2619 22 -79.2619 23 -79.5632 24 -79.5632 25 -79.4497
26 -79.4497 27 -80.3143 28 -80.3143 29 -79.8809 30 -79.8809
31 -77.3685 32 -77.3685 33 -79.6460 34 -79.6460 35 -77.6926
36 -77.6926 37 -78.0964 38 -78.0964 39 -77.0769 40 -77.0769
41 -77.7117 42 -77.7117 43 -78.4725 44 -78.4725 45 -77.7653
46 -77.7653 47 -77.5378 48 -77.5378 49 -78.5244 50 -78.5244
51 -77.6842 52 -77.6842 53 -77.5971 54 -77.5971 55 -78.4577
56 -78.4577 57 -77.8885 58 -77.8885 59 -78.3242 60 -78.3242
61 -78.3829 62 -78.3829 63 -78.5385 64 -78.5385 65 -78.1968
66 -78.1968 67 -78.4929 68 -78.4929 69 -79.0250 70 -79.0250
71 -77.7105 72 -77.7105 73 -78.3489 74 -78.3489 75 -77.7022
76 -77.7022 77 -78.6696 78 -78.6696 79 -76.7934 80 -76.7934
81 -78.0075 82 -78.0075 83 -79.2044 84 -79.2044 85 -76.3670
86 -76.3670 87 -78.6287 88 -78.6287 89 -43.5049 90 -43.5049
91 -41.9592 92 -41.9592 93 -42.2741 94 -42.2741 95 -41.1204
96 -41.1204 97 -42.2596 98 -42.2596 99 -43.4677 100 -43.4677
101 -42.7709 102 -42.7709 103 -43.8016 104 -43.8016 105 -42.1370
106 -42.1370 107 -42.7499 108 -42.7499 109 -41.9571 110 -41.9571
111 -44.3015 112 -44.3015 113 -42.6165 114 -42.6165 115 -42.8133
116 -42.8133 117 -42.6499 118 -42.6499 119 -41.5289 120 -41.5289
121 -42.1764 122 -42.1764 123 -41.0532 124 -41.0532 125 -41.9879
126 -41.9879 127 -41.3407 128 -41.3407 129 -41.6902 130 -41.6902
131 -41.3390 132 -41.3390 133 -42.5997 134 -42.5997 135 -42.3233
136 -42.3233 137 -41.4099 138 -41.4099 139 -41.4560 140 -41.4560
141 -41.5557 142 -41.5557 143 -41.8258 144 -41.8258 145 -41.1625
146 -41.1625 147 -41.5476 148 -41.5476 149 -43.4149 150 -43.4149
151 -41.9502 152 -41.9502 153 -41.8735 154 -41.8735 155 -41.5225
156 -41.5225 157 -41.4753 158 -41.4753 159 -41.0825 160 -41.0825
161 -40.5487 162 -40.5487 163 -42.9205 164 -42.9205 165 -40.7962
166 -40.7962 167 -41.4547 168 -41.4547 169 -42.8000 170 -42.8000
171 -40.4116 172 -40.4116 173 -42.5915 174 -42.5915 175 -40.3231
176 -40.3231 177 -41.3017 178 -41.3017 179 -42.6939 180 -42.6939
181 -41.6336 182 -41.6336 183 -42.7856 184 -42.7856 185 -42.7007
186 -42.7007 187 -45.0139 188 -45.0139 189 -42.3349 190 -42.3349
191 -42.0202 192 -42.0202
E-fermi : -2.8194 XC(G=0): -3.5764 alpha+bet : -2.5444
Fermi energy: -2.8194084356
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.6315 2.00000
2 -27.6315 2.00000
3 -27.1194 2.00000
4 -27.1194 2.00000
5 -26.2838 2.00000
6 -26.2837 2.00000
7 -26.2793 2.00000
8 -26.2793 2.00000
9 -24.9696 2.00000
10 -24.9696 2.00000
11 -24.2846 2.00000
12 -24.2838 2.00000
13 -24.2744 2.00000
14 -24.2736 2.00000
15 -24.0684 2.00000
16 -24.0682 2.00000
17 -24.0431 2.00000
18 -24.0423 2.00000
19 -23.9735 2.00000
20 -23.9726 2.00000
21 -23.9141 2.00000
22 -23.9140 2.00000
23 -23.8219 2.00000
24 -23.8214 2.00000
25 -23.5348 2.00000
26 -23.5348 2.00000
27 -23.4228 2.00000
28 -23.4226 2.00000
29 -23.3473 2.00000
30 -23.3470 2.00000
31 -23.3188 2.00000
32 -23.3187 2.00000
33 -23.2076 2.00000
34 -23.2068 2.00000
35 -23.1568 2.00000
36 -23.1565 2.00000
37 -23.0674 2.00000
38 -23.0664 2.00000
39 -23.0460 2.00000
40 -23.0460 2.00000
41 -23.0124 2.00000
42 -23.0116 2.00000
43 -22.9659 2.00000
44 -22.9621 2.00000
45 -22.9593 2.00000
46 -22.9542 2.00000
47 -22.9396 2.00000
48 -22.9368 2.00000
49 -22.8899 2.00000
50 -22.8876 2.00000
51 -22.8636 2.00000
52 -22.8621 2.00000
53 -22.8271 2.00000
54 -22.8261 2.00000
55 -22.7038 2.00000
56 -22.7025 2.00000
57 -22.6416 2.00000
58 -22.6401 2.00000
59 -22.5391 2.00000
60 -22.5391 2.00000
61 -22.5148 2.00000
62 -22.5148 2.00000
63 -22.2102 2.00000
64 -22.2101 2.00000
65 -22.1126 2.00000
66 -22.1125 2.00000
67 -22.0913 2.00000
68 -22.0902 2.00000
69 -22.0527 2.00000
70 -22.0514 2.00000
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383 3.8961 0.00000
384 3.9214 0.00000
385 3.9457 0.00000
386 3.9731 0.00000
387 4.0211 0.00000
388 4.0504 0.00000
389 4.0751 0.00000
390 4.1051 0.00000
391 4.1263 0.00000
392 4.1306 0.00000
393 4.1494 0.00000
394 4.2012 0.00000
395 4.2286 0.00000
396 4.2438 0.00000
397 4.2581 0.00000
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399 4.3167 0.00000
400 4.3612 0.00000
401 4.3765 0.00000
402 4.3974 0.00000
403 4.4530 0.00000
404 4.4688 0.00000
405 4.4866 0.00000
406 4.4994 0.00000
407 4.5402 0.00000
408 4.5580 0.00000
409 4.6081 0.00000
410 4.6258 0.00000
411 4.6539 0.00000
412 4.6595 0.00000
413 4.7113 0.00000
414 4.7344 0.00000
415 4.7578 0.00000
416 4.7725 0.00000
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419 4.8278 0.00000
420 4.8421 0.00000
421 4.8581 0.00000
422 4.9178 0.00000
423 4.9332 0.00000
424 4.9577 0.00000
425 4.9703 0.00000
426 4.9817 0.00000
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428 5.0122 0.00000
429 5.0230 0.00000
430 5.0613 0.00000
431 5.0868 0.00000
432 5.1160 0.00000
433 5.1455 0.00000
434 5.1576 0.00000
435 5.1738 0.00000
436 5.2188 0.00000
437 5.2222 0.00000
438 5.2470 0.00000
439 5.2735 0.00000
440 5.2789 0.00000
441 5.3097 0.00000
442 5.3377 0.00000
443 5.3484 0.00000
444 5.3713 0.00000
445 5.4058 0.00000
446 5.4132 0.00000
447 5.4270 0.00000
448 5.4605 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
43.498 49.961 0.012 -0.015 -0.009 0.016 -0.021 -0.013
49.961 57.388 0.014 -0.017 -0.011 0.019 -0.024 -0.015
0.012 0.014 8.852 0.002 0.003 11.989 0.003 0.004
-0.015 -0.017 0.002 8.854 -0.003 0.003 11.991 -0.004
-0.009 -0.011 0.003 -0.003 8.854 0.004 -0.004 11.991
0.016 0.019 11.989 0.003 0.004 16.257 0.003 0.005
-0.021 -0.024 0.003 11.991 -0.004 0.003 16.260 -0.005
-0.013 -0.015 0.004 -0.004 11.991 0.005 -0.005 16.260
total augmentation occupancy for first ion, spin component: 1
57.372 -45.767 -0.819 1.160 0.816 0.569 -0.816 -0.584
-45.767 37.433 0.633 -0.909 -0.652 -0.448 0.652 0.474
-0.819 0.633 9.565 0.508 0.794 -4.820 -0.302 -0.482
1.160 -0.909 0.508 10.235 -0.868 -0.302 -5.214 0.528
0.816 -0.652 0.794 -0.868 10.079 -0.482 0.528 -5.116
0.569 -0.448 -4.820 -0.302 -0.482 2.583 0.187 0.298
-0.816 0.652 -0.302 -5.214 0.528 0.187 2.823 -0.324
-0.584 0.474 -0.482 0.528 -5.116 0.298 -0.324 2.769
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102336
Edisp (eV): -9.29191
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 136658.17863138932.35829************ 0.00000 -0.00000 -441.73429
Hartree147696.10182148405.30946************ -0.00000 -0.00000 18.47942
E(xc) -2948.67833 -2938.72495 -2940.63127 -0.00000 0.00000 -1.73045
Local ************************279254.73975 -0.00000 0.00000 276.36964
n-local -1702.91430 -1695.50557 -1688.57615 0.00000 0.00000 -8.30997
augment 445.05899 417.06384 416.04712 0.00000 -0.00000 9.95138
Kinetic 12560.48352 12129.23551 12118.09457 0.00000 -0.00000 145.78328
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.82788 -12.87245 -9.87297 0.00000 0.00000 -0.24600
-------------------------------------------------------------------------------------
Total -1.93601 -5.06250 -2.08953 0.00000 0.00000 -1.43698
in kB -0.67765 -1.77199 -0.73138 0.00000 0.00000 -0.50298
external pressure = -1.06 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.230E+02 0.108E-09 0.963E+02 0.120E-11 0.451E-12 -.284E-12 -.230E+02 0.000E+00 -.963E+02 -.170E-03 -.461E-12 0.220E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.18076 4.97559 4.22543 0.146088 -0.147378 0.061596
21.98121 2.23488 4.22543 0.146088 0.147378 0.061596
1.41569 1.40594 4.30275 -0.175365 0.076649 0.159013
15.21614 5.80453 4.30275 -0.175365 -0.076649 0.159013
10.86315 1.39668 8.56373 0.049046 -0.023029 0.352432
24.66360 5.81379 8.56373 0.049046 0.023029 0.352432
3.81889 4.99391 8.66363 -0.003751 -0.040060 -0.388988
17.61934 2.21656 8.66363 -0.003751 0.040060 -0.388988
2.12622 2.52480 5.03066 0.070445 0.096485 0.029823
15.92667 4.68567 5.03066 0.070445 -0.096485 0.029823
7.64037 4.95962 5.58354 -0.170243 0.201264 -0.007365
21.44082 2.25085 5.58354 -0.170243 -0.201264 -0.007365
9.60768 5.34027 4.15383 -0.229218 0.018399 0.050709
23.40813 1.87020 4.15383 -0.229218 -0.018399 0.050709
7.92925 3.67313 3.55328 -0.011253 -0.108732 -0.354373
21.72970 3.53734 3.55328 -0.011253 0.108732 -0.354373
26.11944 6.99821 3.20433 0.117632 0.010413 -0.033795
12.31899 0.21226 3.20433 0.117632 -0.010413 -0.033795
1.01728 3.35529 7.54657 -0.038732 0.101029 -0.023126
14.81773 3.85518 7.54657 -0.038732 -0.101029 -0.023126
26.90539 4.17481 3.47371 0.184450 -0.050304 -0.096378
13.10494 3.03566 3.47371 0.184450 0.050304 -0.096378
10.34408 2.42495 2.92381 -0.018650 0.114951 0.101655
24.14453 4.78552 2.92381 -0.018650 -0.114951 0.101655
4.77568 2.89220 5.74019 -0.097688 -0.395963 -0.315105
18.57613 4.31827 5.74019 -0.097688 0.395963 -0.315105
4.78772 3.25933 3.26120 0.036803 0.091846 -0.480619
18.58817 3.95114 3.26120 0.036803 -0.091846 -0.480619
2.36312 5.01183 4.17707 -0.539929 0.017331 0.168413
16.16357 2.19864 4.17707 -0.539929 -0.017331 0.168413
4.55910 6.03650 9.37081 0.109117 0.276945 0.148955
18.35955 1.17397 9.37081 0.109117 -0.276945 0.148955
7.46075 6.10776 3.41274 0.375619 -0.103104 -0.062888
21.26120 1.10271 3.41274 0.375619 0.103104 -0.062888
10.10594 2.44679 7.81389 -0.030579 0.156585 -0.113001
23.90639 4.76368 7.81389 -0.030579 -0.156585 -0.113001
1.87454 1.27103 2.92686 0.104387 -0.036696 -0.163328
15.67499 5.93944 2.92686 0.104387 0.036696 -0.163328
10.47690 1.29463 9.95437 0.056480 -0.019362 -0.027956
24.27735 5.91584 9.95437 0.056480 0.019362 -0.027956
4.31733 4.93408 7.21590 -0.053432 0.005835 0.116722
18.11778 2.27639 7.21590 -0.053432 -0.005835 0.116722
27.53877 1.72970 4.37074 -0.105789 0.059130 0.019772
13.73832 5.48077 4.37074 -0.105789 -0.059130 0.019772
12.35233 1.75621 8.45081 0.146962 0.029300 -0.084025
26.15278 5.45426 8.45081 0.146962 -0.029300 -0.084025
2.35598 5.32555 8.63486 -0.094913 0.084732 0.003164
16.15643 1.88492 8.63486 -0.094913 -0.084732 0.003164
1.63509 0.14156 5.08034 -0.083034 -0.233931 0.109859
15.43554 7.06891 5.08034 -0.083034 0.233931 0.109859
10.68970 0.09970 7.82097 0.036455 -0.140940 -0.126042
24.49015 7.11077 7.82097 0.036455 0.140940 -0.126042
3.97403 3.65697 9.28326 -0.003540 -0.238777 0.025350
17.77448 3.55350 9.28326 -0.003540 0.238777 0.025350
11.08560 3.42522 5.53846 0.090775 -0.151619 0.189527
24.88605 3.78525 5.53846 0.090775 0.151619 0.189527
1.79871 0.56222 7.84512 0.045207 -0.045463 0.084004
15.59916 6.64825 7.84512 0.045207 0.045463 0.084004
10.30283 0.56008 5.25315 -0.003812 0.092480 0.100009
24.10328 6.65039 5.25315 -0.003812 -0.092480 0.100009
12.83343 4.12758 9.60747 -0.039410 -0.118935 -0.046250
26.63388 3.08289 9.60747 -0.039410 0.118935 -0.046250
26.94812 5.75867 5.87536 0.004540 -0.034960 0.046081
13.14767 1.45180 5.87536 0.004540 0.034960 0.046081
12.84920 5.87627 7.26284 0.077139 -0.033135 -0.026963
26.64965 1.33420 7.26284 0.077139 0.033135 -0.026963
1.83385 2.33369 10.16708 0.006947 0.106379 -0.083892
15.63430 4.87678 10.16708 0.006947 -0.106379 -0.083892
5.12583 6.39392 2.74130 -0.237148 -0.124010 0.103476
18.92628 0.81655 2.74130 -0.237148 0.124010 0.103476
7.24969 6.68985 9.87949 -0.139301 -0.223602 0.061042
21.05014 0.52062 9.87949 -0.139301 0.223602 0.061042
7.46516 2.79237 7.23675 -0.051030 0.083529 -0.161908
21.26561 4.41810 7.23675 -0.051030 -0.083529 -0.161908
7.40887 7.15375 7.32691 0.006557 -0.023975 0.094184
21.20932 0.05672 7.32691 0.006557 0.023975 0.094184
4.74713 7.18318 5.91995 -0.035812 0.007779 -0.082763
18.54758 0.02729 5.91995 -0.035812 -0.007779 -0.082763
7.06931 3.51351 10.20830 -0.181037 -0.193146 0.675805
20.86976 3.69696 10.20830 -0.181037 0.193146 0.675805
5.09930 1.40231 8.34780 -0.000661 -0.089451 0.189133
18.89975 5.80816 8.34780 -0.000661 0.089451 0.189133
6.86472 1.35283 4.62433 0.016486 0.138786 -0.142041
20.66517 5.85764 4.62433 0.016486 -0.138786 -0.142041
9.35648 4.99066 8.74230 -0.080449 -0.069226 -0.153673
23.15693 2.21981 8.74230 -0.080449 0.069226 -0.153673
13.56303 7.00729 9.90027 -0.092859 0.122981 0.020871
27.36348 0.20318 9.90027 -0.092859 -0.122981 0.020871
26.72789 6.82659 2.46620 0.000835 -0.101451 0.043425
12.92744 0.38388 2.46620 0.000835 0.101451 0.043425
1.45491 3.15276 6.69369 -0.011379 -0.031451 0.045232
15.25536 4.05771 6.69369 -0.011379 0.031451 0.045232
26.57110 0.55027 3.68390 -0.058976 0.005838 0.011949
12.77065 6.66020 3.68390 -0.058976 -0.005838 0.011949
1.47918 4.14776 7.96349 0.067139 -0.077195 -0.117178
15.27963 3.06271 7.96349 0.067139 0.077195 -0.117178
27.16350 3.33163 3.95248 -0.083078 -0.023961 -0.010723
13.36305 3.87884 3.95248 -0.083078 0.023961 -0.010723
26.74109 3.86792 2.56790 -0.136152 0.019743 0.018467
12.94064 3.34255 2.56790 -0.136152 -0.019743 0.018467
9.49706 2.88711 3.15934 0.036714 0.021082 -0.054085
23.29751 4.32336 3.15934 0.036714 -0.021082 -0.054085
24.01670 5.18034 2.05286 -0.072695 0.196331 -0.109162
10.21625 2.03013 2.05286 -0.072695 -0.196331 -0.109162
26.68166 1.58860 6.32211 -0.015879 0.034715 0.066500
12.88121 5.62187 6.32211 -0.015879 -0.034715 0.066500
3.85200 2.53945 5.62602 -0.091762 -0.172320 0.263366
17.65245 4.67102 5.62602 -0.091762 0.172320 0.263366
4.64175 3.73201 6.30086 -0.022385 0.258861 0.513520
18.44220 3.47846 6.30086 -0.022385 -0.258861 0.513520
5.55046 2.89185 2.78152 0.063299 0.212186 0.203661
19.35091 4.31862 2.78152 0.063299 -0.212186 0.203661
4.90121 3.03937 4.27370 0.159525 0.004893 0.245058
18.70166 4.17110 4.27370 0.159525 -0.004893 0.245058
1.99785 4.14908 4.54866 0.157093 0.119463 -0.068572
15.79830 3.06139 4.54866 0.157093 -0.119463 -0.068572
7.36788 2.16109 4.35210 0.020905 -0.070771 0.064051
21.16833 5.04938 4.35210 0.020905 0.070771 0.064051
10.72555 3.16604 6.44067 -0.053232 0.137944 -0.092307
24.52600 4.04443 6.44067 -0.053232 -0.137944 -0.092307
10.57491 4.17900 5.17129 -0.049399 -0.014781 0.016431
24.37536 3.03147 5.17129 -0.049399 0.014781 0.016431
2.01410 6.88467 8.25652 0.023007 0.012840 -0.106127
15.81455 0.32580 8.25652 0.023007 -0.012840 -0.106127
10.04081 6.92243 4.82764 0.067033 -0.059349 -0.003673
23.84126 0.28804 4.82764 0.067033 0.059349 -0.003673
12.68330 3.25233 9.13445 -0.035578 0.080306 -0.011615
26.48375 3.95814 9.13445 -0.035578 -0.080306 -0.011615
1.86336 0.43154 6.87413 -0.029145 0.006279 0.033047
15.66381 6.77893 6.87413 -0.029145 -0.006279 0.033047
10.34678 0.39554 6.24858 -0.051710 -0.068042 -0.162429
24.14723 6.81493 6.24858 -0.051710 0.068042 -0.162429
12.67485 3.93323 10.54316 0.016072 0.041781 0.010018
26.47530 3.27724 10.54316 0.016072 -0.041781 0.010018
0.03153 6.45545 5.80030 -0.058616 0.026610 0.039862
13.83198 0.75502 5.80030 -0.058616 -0.026610 0.039862
12.02429 6.40182 7.45414 -0.064830 0.004972 -0.083980
25.82474 0.80865 7.45414 -0.064830 -0.004972 -0.083980
2.63601 2.87170 9.89659 -0.005946 0.006724 0.001438
16.43646 4.33877 9.89659 -0.005946 -0.006724 0.001438
12.93777 1.58068 6.84979 0.043594 -0.017908 -0.101503
26.73822 5.62979 6.84979 0.043594 0.017908 -0.101503
6.41154 6.06634 3.10240 -0.116130 0.381922 0.110641
20.21199 1.14413 3.10240 -0.116130 -0.381922 0.110641
6.47931 6.08823 10.00779 0.165764 0.141367 -0.048996
20.27976 1.12224 10.00779 0.165764 -0.141367 -0.048996
8.39416 2.53108 7.47934 0.040930 -0.056208 0.057033
22.19461 4.67939 7.47934 0.040930 0.056208 0.057033
4.98704 0.14396 2.62881 0.020651 -0.473910 0.078061
18.78749 7.06651 2.62881 0.020651 0.473910 0.078061
7.20946 0.14480 10.57954 0.028545 0.087347 0.065480
21.00991 7.06567 10.57954 0.028545 -0.087347 0.065480
7.56031 3.62628 6.71847 0.000216 0.029611 0.093677
21.36076 3.58419 6.71847 0.000216 -0.029611 0.093677
7.68806 6.31075 6.91694 -0.057752 0.107255 -0.009420
21.48851 0.89972 6.91694 -0.057752 -0.107255 -0.009420
4.56550 6.34514 6.46192 0.034216 -0.005366 -0.079057
18.36595 0.86533 6.46192 0.034216 0.005366 -0.079057
6.87181 2.59983 10.48327 -0.056848 0.197612 -0.085828
20.67226 4.61064 10.48327 -0.056848 -0.197612 -0.085828
7.38552 6.99679 8.32814 0.081088 0.019576 -0.005363
21.18597 0.21368 8.32814 0.081088 -0.019576 -0.005363
4.76416 6.93968 4.97905 0.093343 -0.000388 0.012235
18.56461 0.27079 4.97905 0.093343 0.000388 0.012235
7.26966 3.42665 9.26749 0.201394 0.069633 -0.536561
21.07011 3.78382 9.26749 0.201394 -0.069633 -0.536561
4.78093 0.56805 8.77427 -0.016646 0.131151 -0.012116
18.58138 6.64242 8.77427 -0.016646 -0.131151 -0.012116
7.35371 0.56714 4.29059 -0.038309 0.022488 0.046496
21.15416 6.64333 4.29059 -0.038309 -0.022488 0.046496
9.92997 4.20491 8.68186 -0.018618 -0.004947 -0.020120
23.73042 3.00556 8.68186 -0.018618 0.004947 -0.020120
1.90413 5.84667 4.52855 0.235098 -0.066914 -0.026712
15.70458 1.36380 4.52855 0.235098 0.066914 -0.026712
9.93800 5.76948 8.65164 -0.061801 0.057344 -0.031422
23.73845 1.44099 8.65164 -0.061801 -0.057344 -0.031422
4.68391 2.21074 8.74968 -0.003622 -0.078425 -0.028773
18.48436 4.99973 8.74968 -0.003622 0.078425 -0.028773
12.89982 6.89418 10.60268 -0.042947 -0.042078 -0.103878
26.70027 0.31629 10.60268 -0.042947 0.042078 -0.103878
13.21624 0.57909 9.37289 0.038123 -0.064416 0.010127
27.01669 6.63138 9.37289 0.038123 0.064416 0.010127
15.73970 5.14028 11.08920 0.052765 0.087409 0.055743
1.93925 2.07019 11.08920 0.052765 -0.087409 0.055743
11.69761 1.81117 4.46386 0.040791 0.016025 -0.086213
25.49806 5.39930 4.46386 0.040791 -0.016025 -0.086213
3.91680 4.99691 3.13178 0.392496 0.106692 -0.085967
17.71725 2.21356 3.13178 0.392496 -0.106692 -0.085967
6.13515 1.34673 6.63993 0.067326 -0.122516 -0.027564
19.93560 5.86374 6.63993 0.067326 0.122516 -0.027564
14.23251 5.40965 8.71982 -0.058023 -0.018566 0.066708
0.43206 1.80082 8.71982 -0.058023 0.018566 0.066708
-----------------------------------------------------------------------------------
total drift: 0.000026 0.000000 0.000959
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1008.1357463933 eV
energy without entropy= -1008.1357463933 energy(sigma->0) = -1008.13574639
d Force = 0.9899085E-01[ 0.391E-02, 0.194E+00] d Energy = 0.9862110E-01 0.370E-03
d Force =-0.1090145E+03[-0.107E+03,-0.111E+03] d Ewald =-0.1090177E+03 0.321E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.5900272E-01 (-0.1580399E+01)
number of electron 639.9999983 magnetization
augmentation part 48.7985192 magnetization
free energy = -0.998902831667E+03 energy without entropy= -0.998902831667E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.2909840E-01 (-0.3317683E-01)
number of electron 639.9999983 magnetization
augmentation part 48.8027534 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9952
0.9952
free energy = -0.998931930072E+03 energy without entropy= -0.998931930072E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.2442717E-02 (-0.6680231E-03)
number of electron 639.9999983 magnetization
augmentation part 48.7982464 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4171
1.0946 1.7397
free energy = -0.998929487355E+03 energy without entropy= -0.998929487355E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.8065760E-03 (-0.3878083E-03)
number of electron 639.9999983 magnetization
augmentation part 48.7975097 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3956
2.1800 1.0034 1.0034
free energy = -0.998928680779E+03 energy without entropy= -0.998928680779E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1511617E-04 (-0.6763092E-04)
number of electron 639.9999983 magnetization
augmentation part 48.7975199 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3711
2.4394 1.1118 1.1118 0.8215
free energy = -0.998928695895E+03 energy without entropy= -0.998928695895E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.4074335E-04 (-0.1633902E-04)
number of electron 639.9999983 magnetization
augmentation part 48.7976086 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3602
2.4722 1.0447 1.0447 1.1197 1.1197
free energy = -0.998928736639E+03 energy without entropy= -0.998928736639E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.4424782E-04 (-0.1976118E-05)
number of electron 639.9999983 magnetization
augmentation part 48.7978896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3918
2.5317 1.7758 1.1806 0.8392 1.0117 1.0117
free energy = -0.998928780886E+03 energy without entropy= -0.998928780886E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.5923236E-04 (-0.9376729E-06)
number of electron 639.9999983 magnetization
augmentation part 48.7978857 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3762
2.6069 1.9090 1.1656 0.9757 0.9757 1.0001 1.0001
free energy = -0.998928840119E+03 energy without entropy= -0.998928840119E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.4477899E-04 (-0.3564698E-06)
number of electron 639.9999983 magnetization
augmentation part 48.7979169 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4367
2.4203 2.4203 1.4049 1.4049 1.0096 1.0096 0.9121 0.9121
free energy = -0.998928884898E+03 energy without entropy= -0.998928884898E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.6486160E-04 (-0.3582899E-06)
number of electron 639.9999983 magnetization
augmentation part 48.7979383 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5115
3.2561 2.4679 1.7351 1.0015 1.0015 1.3320 0.9079 0.9508 0.9508
free energy = -0.998928949759E+03 energy without entropy= -0.998928949759E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.3892866E-04 (-0.2246561E-06)
number of electron 639.9999983 magnetization
augmentation part 48.7979280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5259
3.7115 2.5481 1.6835 1.0704 1.0704 1.3421 1.0566 1.0566 0.8601 0.8601
free energy = -0.998928988688E+03 energy without entropy= -0.998928988688E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.2241915E-04 (-0.3649057E-07)
number of electron 639.9999983 magnetization
augmentation part 48.7979507 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5775
4.3134 2.5581 1.7609 1.2197 1.2197 1.1753 1.1753 0.9556 0.9556 1.0092
1.0092
free energy = -0.998929011107E+03 energy without entropy= -0.998929011107E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.1250506E-04 ( 0.6983477E-07)
number of electron 639.9999983 magnetization
augmentation part 48.7979525 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6492
5.1027 2.6256 1.8365 1.4888 1.4888 1.2231 1.2231 1.0290 1.0290 0.9981
0.8730 0.8730
free energy = -0.998929023612E+03 energy without entropy= -0.998929023612E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.9440148E-05 ( 0.9089758E-07)
number of electron 639.9999983 magnetization
augmentation part 48.7979525 magnetization
free energy = -0.998929033052E+03 energy without entropy= -0.998929033052E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.2621 2 -99.2621 3 -98.7627 4 -98.7627 5 -97.8547
6 -97.8547 7 -97.9287 8 -97.9287 9 -78.5967 10 -78.5967
11 -78.6450 12 -78.6450 13 -78.7307 14 -78.7307 15 -78.9057
16 -78.9057 17 -79.3572 18 -79.3572 19 -78.0812 20 -78.0812
21 -79.2759 22 -79.2759 23 -79.5836 24 -79.5836 25 -79.4814
26 -79.4814 27 -80.2694 28 -80.2694 29 -79.8803 30 -79.8803
31 -77.3510 32 -77.3510 33 -79.6490 34 -79.6490 35 -77.6747
36 -77.6747 37 -78.0954 38 -78.0954 39 -77.1373 40 -77.1373
41 -77.7813 42 -77.7813 43 -78.4998 44 -78.4998 45 -77.7647
46 -77.7647 47 -77.5561 48 -77.5561 49 -78.5162 50 -78.5162
51 -77.6719 52 -77.6719 53 -77.5843 54 -77.5843 55 -78.4642
56 -78.4642 57 -77.8968 58 -77.8968 59 -78.3514 60 -78.3514
61 -78.4058 62 -78.4058 63 -78.5441 64 -78.5441 65 -78.2093
66 -78.2093 67 -78.4966 68 -78.4966 69 -79.0173 70 -79.0173
71 -77.7150 72 -77.7150 73 -78.3644 74 -78.3644 75 -77.7230
76 -77.7230 77 -78.6894 78 -78.6894 79 -76.7909 80 -76.7909
81 -78.0138 82 -78.0138 83 -79.2278 84 -79.2278 85 -76.3856
86 -76.3856 87 -78.6466 88 -78.6466 89 -43.5485 90 -43.5485
91 -41.9723 92 -41.9723 93 -42.3178 94 -42.3178 95 -41.1547
96 -41.1547 97 -42.2947 98 -42.2947 99 -43.4954 100 -43.4954
101 -42.7985 102 -42.7985 103 -43.8049 104 -43.8049 105 -42.1605
106 -42.1605 107 -42.7877 108 -42.7877 109 -41.9222 110 -41.9222
111 -44.3202 112 -44.3202 113 -42.5254 114 -42.5254 115 -42.8331
116 -42.8331 117 -42.7152 118 -42.7152 119 -41.5774 120 -41.5774
121 -42.1415 122 -42.1415 123 -41.0757 124 -41.0757 125 -42.0129
126 -42.0129 127 -41.3816 128 -41.3816 129 -41.6896 130 -41.6896
131 -41.3806 132 -41.3806 133 -42.6285 134 -42.6285 135 -42.3318
136 -42.3318 137 -41.4182 138 -41.4182 139 -41.4528 140 -41.4528
141 -41.5797 142 -41.5797 143 -41.8130 144 -41.8130 145 -41.1992
146 -41.1992 147 -41.5345 148 -41.5345 149 -43.4328 150 -43.4328
151 -41.9435 152 -41.9435 153 -41.9091 154 -41.9091 155 -41.5460
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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
43.501 49.965 0.012 -0.015 -0.009 0.016 -0.021 -0.012
49.965 57.392 0.014 -0.017 -0.010 0.019 -0.024 -0.013
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-0.009 -0.010 0.003 -0.003 8.855 0.004 -0.004 11.993
0.016 0.019 11.990 0.003 0.004 16.258 0.003 0.005
-0.021 -0.024 0.003 11.992 -0.004 0.003 16.261 -0.005
-0.012 -0.013 0.004 -0.004 11.993 0.005 -0.005 16.262
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102376
Edisp (eV): -9.30107
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 136678.94139138933.39143************ -0.00000 0.00000 -444.39712
Hartree147698.20852148405.09527************ -0.00000 -0.00000 20.55082
E(xc) -2948.72149 -2938.83281 -2940.76303 -0.00000 -0.00000 -1.73281
Local ************************279264.31352 -0.00000 -0.00000 276.07815
n-local -1703.05127 -1696.69874 -1688.71785 0.00000 -0.00000 -8.43177
augment 444.88981 416.99768 416.28007 0.00000 -0.00000 9.94375
Kinetic 12557.86079 12130.23090 12120.98423 0.00000 0.00000 145.99462
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.82125 -12.87397 -9.87244 0.00000 0.00000 -0.24943
-------------------------------------------------------------------------------------
Total -1.41393 -4.35314 -2.17358 0.00000 0.00000 -2.24378
in kB -0.49491 -1.52370 -0.76080 0.00000 0.00000 -0.78537
external pressure = -0.93 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.225E+02 -.337E-10 0.960E+02 0.209E-12 -.216E-12 -.529E-11 -.225E+02 0.000E+00 -.960E+02 0.645E-03 -.652E-12 -.343E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.18117 4.97432 4.22250 0.040055 -0.129461 0.066671
21.98162 2.23615 4.22250 0.040055 0.129461 0.066671
1.41411 1.40708 4.30390 -0.040864 -0.031355 0.127289
15.21456 5.80339 4.30390 -0.040864 0.031355 0.127289
10.86483 1.39563 8.56760 0.074079 0.012888 -0.050638
24.66528 5.81484 8.56760 0.074079 -0.012888 -0.050638
3.81869 4.99467 8.65809 0.075309 -0.033984 -0.008967
17.61914 2.21580 8.65809 0.075309 0.033984 -0.008967
2.12721 2.52656 5.03076 0.038655 0.058027 0.011727
15.92766 4.68391 5.03076 0.038655 -0.058027 0.011727
7.63172 4.96496 5.57744 -0.161271 0.150440 -0.023276
21.43217 2.24551 5.57744 -0.161271 -0.150440 -0.023276
9.60854 5.33216 4.15960 -0.145786 0.033147 0.041286
23.40899 1.87831 4.15960 -0.145786 -0.033147 0.041286
7.92282 3.67652 3.54428 0.016361 -0.133801 -0.307352
21.72327 3.53395 3.54428 0.016361 0.133801 -0.307352
26.12179 6.99841 3.20360 0.019711 -0.017436 0.031414
12.32134 0.21206 3.20360 0.019711 0.017436 0.031414
1.01620 3.35421 7.54514 -0.052160 0.070047 -0.030874
14.81665 3.85626 7.54514 -0.052160 -0.070047 -0.030874
26.90500 4.17314 3.47243 0.170733 0.042071 -0.066174
13.10455 3.03733 3.47243 0.170733 -0.042071 -0.066174
10.34604 2.43088 2.92209 -0.016047 0.085637 0.056225
24.14649 4.77959 2.92209 -0.016047 -0.085637 0.056225
4.77273 2.88362 5.74168 -0.049575 -0.142484 -0.170741
18.57318 4.32685 5.74168 -0.049575 0.142484 -0.170741
4.79060 3.25247 3.26199 -0.159545 0.186902 -0.171306
18.59105 3.95800 3.26199 -0.159545 -0.186902 -0.171306
2.35914 5.01225 4.18170 -0.431786 0.016451 0.062321
16.15959 2.19822 4.18170 -0.431786 -0.016451 0.062321
4.55996 6.03852 9.37162 0.008238 0.127633 0.016900
18.36041 1.17195 9.37162 0.008238 -0.127633 0.016900
7.47227 6.10894 3.40485 0.269522 -0.048144 -0.098363
21.27272 1.10153 3.40485 0.269522 0.048144 -0.098363
10.10647 2.44623 7.81315 0.008735 0.083220 -0.002663
23.90692 4.76424 7.81315 0.008735 -0.083220 -0.002663
1.87796 1.26650 2.92786 0.038906 -0.012420 -0.046936
15.67841 5.94397 2.92786 0.038906 0.012420 -0.046936
10.48082 1.29305 9.95523 0.015306 -0.031618 0.133861
24.28127 5.91742 9.95523 0.015306 0.031618 0.133861
4.31847 4.93503 7.21553 -0.009734 -0.028134 -0.031457
18.11892 2.27544 7.21553 -0.009734 0.028134 -0.031457
27.53915 1.73265 4.37172 -0.131371 0.061458 0.003619
13.73870 5.47782 4.37172 -0.131371 -0.061458 0.003619
12.35454 1.75532 8.44816 0.100509 0.026943 -0.034770
26.15499 5.45515 8.44816 0.100509 -0.026943 -0.034770
2.35619 5.32641 8.63340 -0.091695 0.074970 -0.031273
16.15664 1.88406 8.63340 -0.091695 -0.074970 -0.031273
1.63125 0.14075 5.08498 -0.097905 -0.129203 0.051229
15.43170 7.06972 5.08498 -0.097905 0.129203 0.051229
10.68988 0.09953 7.81860 0.051508 -0.095555 -0.037936
24.49033 7.11094 7.81860 0.051508 0.095555 -0.037936
3.97417 3.65447 9.27956 -0.027445 -0.103018 -0.051371
17.77462 3.55600 9.27956 -0.027445 0.103018 -0.051371
11.08575 3.42371 5.53982 0.078842 -0.000372 -0.006317
24.88620 3.78676 5.53982 0.078842 0.000372 -0.006317
1.79861 0.56277 7.84597 0.037840 -0.005631 0.059918
15.59906 6.64770 7.84597 0.037840 0.005631 0.059918
10.30355 0.56182 5.25187 -0.019911 0.073972 -0.023375
24.10400 6.64865 5.25187 -0.019911 -0.073972 -0.023375
12.83136 4.12685 9.60776 -0.019361 -0.042229 -0.049649
26.63181 3.08362 9.60776 -0.019361 0.042229 -0.049649
26.94841 5.75844 5.87514 -0.012542 -0.053763 -0.031623
13.14796 1.45203 5.87514 -0.012542 0.053763 -0.031623
12.85097 5.87611 7.26280 0.081970 -0.025981 0.004706
26.65142 1.33436 7.26280 0.081970 0.025981 0.004706
1.83226 2.33668 10.16909 -0.006788 0.134806 -0.174876
15.63271 4.87379 10.16909 -0.006788 -0.134806 -0.174876
5.12568 6.39159 2.74569 -0.167429 -0.240106 0.140812
18.92613 0.81888 2.74569 -0.167429 0.240106 0.140812
7.25198 6.68849 9.88126 -0.033414 -0.107916 0.066577
21.05243 0.52198 9.88126 -0.033414 0.107916 0.066577
7.46700 2.79260 7.23738 -0.022355 0.019892 -0.129153
21.26745 4.41787 7.23738 -0.022355 -0.019892 -0.129153
7.40964 7.15438 7.32681 -0.002165 0.003919 0.067035
21.21009 0.05609 7.32681 -0.002165 -0.003919 0.067035
4.74882 7.18340 5.92057 -0.039107 0.006407 -0.093188
18.54927 0.02707 5.92057 -0.039107 -0.006407 -0.093188
7.06286 3.50884 10.21628 -0.004066 0.168220 0.172496
20.86331 3.70163 10.21628 -0.004066 -0.168220 0.172496
5.10178 1.40231 8.35158 0.063792 -0.085804 0.102336
18.90223 5.80816 8.35158 0.063792 0.085804 0.102336
6.86583 1.35367 4.62717 -0.069350 0.055475 -0.095407
20.66628 5.85680 4.62717 -0.069350 -0.055475 -0.095407
9.35294 4.98961 8.73202 -0.069029 -0.052159 -0.151784
23.15339 2.22086 8.73202 -0.069029 0.052159 -0.151784
13.56002 7.00807 9.90138 -0.022761 0.057760 0.017609
27.36047 0.20240 9.90138 -0.022761 -0.057760 0.017609
26.73131 6.82311 2.47005 0.071448 -0.112766 -0.035256
12.93086 0.38736 2.47005 0.071448 0.112766 -0.035256
1.45417 3.14930 6.69284 -0.013067 -0.027289 0.043758
15.25462 4.06117 6.69284 -0.013067 0.027289 0.043758
26.57009 0.55019 3.68324 -0.037285 0.035562 0.025228
12.76964 6.66028 3.68324 -0.037285 -0.035562 0.025228
1.47821 4.14591 7.96009 0.078738 -0.049127 -0.101152
15.27866 3.06456 7.96009 0.078738 0.049127 -0.101152
27.16419 3.33194 3.95016 -0.068239 -0.074977 0.018547
13.36374 3.87853 3.95016 -0.068239 0.074977 0.018547
26.73330 3.86728 2.56913 -0.145751 -0.006729 -0.045215
12.93285 3.34319 2.56913 -0.145751 0.006729 -0.045215
9.49765 2.88892 3.15872 0.026499 0.030363 -0.048823
23.29810 4.32155 3.15872 0.026499 -0.030363 -0.048823
24.01187 5.18580 2.05641 -0.062711 0.184040 -0.072194
10.21142 2.02467 2.05641 -0.062711 -0.184040 -0.072194
26.68217 1.59204 6.32369 -0.017323 0.043545 0.037732
12.88172 5.61843 6.32369 -0.017323 -0.043545 0.037732
3.84809 2.53685 5.63155 -0.156907 -0.207087 0.241441
17.64854 4.67362 5.63155 -0.156907 0.207087 0.241441
4.64332 3.72977 6.30768 -0.005593 0.093457 0.382240
18.44377 3.48070 6.30768 -0.005593 -0.093457 0.382240
5.56105 2.90381 2.79078 0.261940 0.117582 0.077830
19.36150 4.30666 2.79078 0.261940 -0.117582 0.077830
4.90230 3.03325 4.28324 0.133096 0.031516 0.085958
18.70275 4.17722 4.28324 0.133096 -0.031516 0.085958
1.99180 4.14859 4.54442 0.123867 0.097881 -0.019078
15.79225 3.06188 4.54442 0.123867 -0.097881 -0.019078
7.36434 2.15931 4.35129 0.093495 0.035172 0.026124
21.16479 5.05116 4.35129 0.093495 -0.035172 0.026124
10.72630 3.16621 6.43794 -0.104750 0.102312 0.047030
24.52675 4.04426 6.43794 -0.104750 -0.102312 0.047030
10.57425 4.17998 5.16975 0.018053 -0.123138 0.072689
24.37470 3.03049 5.16975 0.018053 0.123138 0.072689
2.01326 6.88457 8.25361 0.032148 -0.015347 -0.085111
15.81371 0.32590 8.25361 0.032148 0.015347 -0.085111
10.04045 6.92524 4.82370 0.077124 -0.037131 0.027581
23.84090 0.28523 4.82370 0.077124 0.037131 0.027581
12.68570 3.25314 9.13492 -0.051860 0.016336 -0.043153
26.48615 3.95733 9.13492 -0.051860 -0.016336 -0.043153
1.86212 0.43532 6.87401 -0.034974 0.001328 0.042887
15.66257 6.77515 6.87401 -0.034974 -0.001328 0.042887
10.34920 0.39686 6.24452 -0.055358 -0.086963 -0.065083
24.14965 6.81361 6.24452 -0.055358 0.086963 -0.065083
12.67298 3.93311 10.54287 0.012773 0.030744 0.043338
26.47343 3.27736 10.54287 0.012773 -0.030744 0.043338
0.02808 6.45800 5.80106 -0.027371 0.048087 0.040629
13.82853 0.75247 5.80106 -0.027371 -0.048087 0.040629
12.02650 6.40216 7.45383 -0.081671 0.011741 -0.083221
25.82695 0.80831 7.45383 -0.081671 -0.011741 -0.083221
2.63451 2.87272 9.89418 -0.001942 0.008539 0.003179
16.43496 4.33775 9.89418 -0.001942 -0.008539 0.003179
12.93729 1.58344 6.84703 0.031069 -0.017345 -0.031590
26.73774 5.62703 6.84703 0.031069 0.017345 -0.031590
6.41911 6.06838 3.10121 -0.076715 0.379618 0.113946
20.21956 1.14209 3.10121 -0.076715 -0.379618 0.113946
6.48206 6.09097 10.00874 0.058392 0.059994 -0.030509
20.28251 1.11950 10.00874 0.058392 -0.059994 -0.030509
8.39761 2.52843 7.47793 -0.000668 -0.028215 0.044888
22.19806 4.68204 7.47793 -0.000668 0.028215 0.044888
4.98517 0.13859 2.63278 0.000593 -0.339093 0.058777
18.78562 7.07188 2.63278 0.000593 0.339093 0.058777
7.21124 0.14663 10.57934 0.025968 0.058458 0.037936
21.01169 7.06384 10.57934 0.025968 -0.058458 0.037936
7.56024 3.62445 6.71822 0.018479 0.080149 0.072756
21.36069 3.58602 6.71822 0.018479 -0.080149 0.072756
7.68848 6.31086 6.91876 -0.050264 0.092141 -0.013396
21.48893 0.89961 6.91876 -0.050264 -0.092141 -0.013396
4.56674 6.34579 6.46130 0.036533 -0.003719 -0.073638
18.36719 0.86468 6.46130 0.036533 0.003719 -0.073638
6.86687 2.60011 10.47966 -0.142692 -0.189618 0.017539
20.66732 4.61036 10.47966 -0.142692 0.189618 0.017539
7.38437 7.00058 8.32699 0.088406 -0.003967 0.038639
21.18482 0.20989 8.32699 0.088406 0.003967 0.038639
4.76857 6.93863 4.97996 0.094855 0.007660 0.007249
18.56902 0.27184 4.97996 0.094855 -0.007660 0.007249
7.27418 3.43211 9.26885 0.117105 0.096641 -0.140463
21.07463 3.77836 9.26885 0.117105 -0.096641 -0.140463
4.77919 0.56873 8.77245 -0.042990 0.074139 0.030296
18.57964 6.64174 8.77245 -0.042990 -0.074139 0.030296
7.35048 0.56836 4.28926 -0.008493 -0.012032 0.034384
21.15093 6.64211 4.28926 -0.008493 0.012032 0.034384
9.93021 4.20600 8.68294 -0.020737 -0.019020 -0.028109
23.73066 3.00447 8.68294 -0.020737 0.019020 -0.028109
1.90088 5.84889 4.52448 0.187540 -0.037859 0.028929
15.70133 1.36158 4.52448 0.187540 0.037859 0.028929
9.93465 5.76978 8.65075 -0.075758 0.053274 -0.034956
23.73510 1.44069 8.65075 -0.075758 -0.053274 -0.034956
4.68263 2.21079 8.74581 -0.034284 -0.029812 0.014320
18.48308 4.99968 8.74581 -0.034284 0.029812 0.014320
12.89195 6.89516 10.59770 -0.077681 -0.044386 -0.065107
26.69240 0.31531 10.59770 -0.077681 0.044386 -0.065107
13.21975 0.57847 9.37178 0.007373 -0.003456 -0.023828
27.02020 6.63200 9.37178 0.007373 0.003456 -0.023828
15.74536 5.14191 11.08727 0.061945 0.115537 0.139015
1.94491 2.06856 11.08727 0.061945 -0.115537 0.139015
11.69787 1.81205 4.46409 0.054549 0.020646 -0.087669
25.49832 5.39842 4.46409 0.054549 -0.020646 -0.087669
3.92060 4.99475 3.14350 0.376578 0.065055 -0.083686
17.72105 2.21572 3.14350 0.376578 -0.065055 -0.083686
6.13590 1.34690 6.64161 0.064982 -0.127890 -0.022823
19.93635 5.86357 6.64161 0.064982 0.127890 -0.022823
14.23119 5.40994 8.72197 -0.045071 -0.020270 0.064636
0.43074 1.80053 8.72197 -0.045071 0.020270 0.064636
-----------------------------------------------------------------------------------
total drift: 0.000128 -0.000000 0.001316
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1008.2301035283 eV
energy without entropy= -1008.2301035283 energy(sigma->0) = -1008.23010353
d Force = 0.9443525E-01[ 0.690E-01, 0.120E+00] d Energy = 0.9435713E-01 0.781E-04
d Force =-0.9202173E+01[-0.893E+01,-0.948E+01] d Ewald =-0.9202452E+01 0.279E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.094357 1 .order -0.094435 -0.119891 -0.068980
(g-gl).g = 0.425E+00 g.g = 0.520E+00 gl.gl = 0.762E+00
g(Force) = 0.520E+00 g(Stress)= 0.000E+00 ortho = 0.105E-01
gamma = 0.55769
trial = 0.22814
opt step = 0.53724 (harmonic = 0.53724) maximal distance =0.02815176
next E = -1008.276912 (d E = -0.14117)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1335700E-01 (-0.2899281E+01)
number of electron 639.9999993 magnetization
augmentation part 48.8046674 magnetization
free energy = -0.998915666615E+03 energy without entropy= -0.998915666615E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.5356382E-01 (-0.6103419E-01)
number of electron 639.9999993 magnetization
augmentation part 48.8121660 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0009
1.0009
free energy = -0.998969230433E+03 energy without entropy= -0.998969230433E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.4487988E-02 (-0.1249317E-02)
number of electron 639.9999993 magnetization
augmentation part 48.8046605 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4173
1.0906 1.7441
free energy = -0.998964742445E+03 energy without entropy= -0.998964742445E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1442088E-02 (-0.7145599E-03)
number of electron 639.9999993 magnetization
augmentation part 48.8033242 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3906
2.1697 1.0010 1.0010
free energy = -0.998963300357E+03 energy without entropy= -0.998963300357E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.3526133E-04 (-0.1221232E-03)
number of electron 639.9999993 magnetization
augmentation part 48.8033768 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3640
2.4211 1.1071 1.1071 0.8207
free energy = -0.998963335618E+03 energy without entropy= -0.998963335618E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.7708592E-04 (-0.3058915E-04)
number of electron 639.9999993 magnetization
augmentation part 48.8035088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3652
2.4696 1.1082 1.1082 1.0701 1.0701
free energy = -0.998963412704E+03 energy without entropy= -0.998963412704E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.7845322E-04 (-0.3996350E-05)
number of electron 639.9999993 magnetization
augmentation part 48.8039432 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3922
2.5232 1.8096 1.1491 1.0157 1.0157 0.8401
free energy = -0.998963491158E+03 energy without entropy= -0.998963491158E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.9917282E-04 (-0.2036511E-05)
number of electron 639.9999993 magnetization
augmentation part 48.8039367 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3617
2.5640 1.8937 1.1941 0.9570 0.9570 0.9829 0.9829
free energy = -0.998963590330E+03 energy without entropy= -0.998963590330E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.6612322E-04 (-0.6535699E-06)
number of electron 639.9999993 magnetization
augmentation part 48.8039829 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4237
2.4286 2.4286 1.3526 1.3526 0.9988 0.9988 0.9148 0.9148
free energy = -0.998963656454E+03 energy without entropy= -0.998963656454E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1002836E-03 (-0.6378009E-06)
number of electron 639.9999993 magnetization
augmentation part 48.8039885 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4784
3.1045 2.4700 1.6459 1.3511 0.9784 0.9784 0.8873 0.9450 0.9450
free energy = -0.998963756737E+03 energy without entropy= -0.998963756737E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.6559433E-04 (-0.3990171E-06)
number of electron 639.9999993 magnetization
augmentation part 48.8039837 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5215
3.7256 2.5594 1.6646 1.3718 1.0496 1.0496 1.0186 1.0186 0.8787 0.8787
free energy = -0.998963822332E+03 energy without entropy= -0.998963822332E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.4263262E-04 (-0.1945420E-06)
number of electron 639.9999993 magnetization
augmentation part 48.8040127 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5906
4.2933 2.6019 1.7645 1.4009 1.4009 1.0353 1.0353 0.9391 0.9391 1.0434
1.0434
free energy = -0.998963864964E+03 energy without entropy= -0.998963864964E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.2370424E-04 (-0.7444081E-08)
number of electron 639.9999993 magnetization
augmentation part 48.8040178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6300
4.9918 2.6042 1.9885 1.4468 1.4468 1.1214 1.1214 1.0565 1.0565 0.9935
0.8662 0.8662
free energy = -0.998963888668E+03 energy without entropy= -0.998963888668E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1164648E-04 ( 0.8075930E-07)
number of electron 639.9999993 magnetization
augmentation part 48.8040214 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7413
5.7593 2.8897 2.2393 1.7709 1.7709 1.0381 1.0381 1.1550 1.1550 0.9655
0.9655 0.9447 0.9447
free energy = -0.998963900315E+03 energy without entropy= -0.998963900315E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1066465E-04 ( 0.7317779E-07)
number of electron 639.9999993 magnetization
augmentation part 48.8040241 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7711
6.6360 3.0121 2.5149 1.6039 1.6039 1.2848 1.2848 1.0339 1.0339 1.0845
1.0845 0.8846 0.8666 0.8666
free energy = -0.998963910979E+03 energy without entropy= -0.998963910979E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.2673230E-05 ( 0.1296192E-06)
number of electron 639.9999993 magnetization
augmentation part 48.8040241 magnetization
free energy = -0.998963913653E+03 energy without entropy= -0.998963913653E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.2763 2 -99.2763 3 -98.7757 4 -98.7757 5 -97.8694
6 -97.8694 7 -97.9509 8 -97.9509 9 -78.6120 10 -78.6120
11 -78.6555 12 -78.6555 13 -78.7704 14 -78.7704 15 -78.9206
16 -78.9206 17 -79.3894 18 -79.3894 19 -78.1059 20 -78.1059
21 -79.2952 22 -79.2952 23 -79.6115 24 -79.6115 25 -79.5251
26 -79.5251 27 -80.2072 28 -80.2072 29 -79.8789 30 -79.8789
31 -77.3279 32 -77.3279 33 -79.6534 34 -79.6534 35 -77.6512
36 -77.6512 37 -78.0942 38 -78.0942 39 -77.2197 40 -77.2197
41 -77.8764 42 -77.8764 43 -78.5371 44 -78.5371 45 -77.7643
46 -77.7643 47 -77.5812 48 -77.5812 49 -78.5055 50 -78.5055
51 -77.6557 52 -77.6557 53 -77.5677 54 -77.5677 55 -78.4730
56 -78.4730 57 -77.9083 58 -77.9083 59 -78.3890 60 -78.3890
61 -78.4370 62 -78.4370 63 -78.5521 64 -78.5521 65 -78.2266
66 -78.2266 67 -78.5018 68 -78.5018 69 -79.0069 70 -79.0069
71 -77.7215 72 -77.7215 73 -78.3855 74 -78.3855 75 -77.7515
76 -77.7515 77 -78.7162 78 -78.7162 79 -76.7885 80 -76.7885
81 -78.0225 82 -78.0225 83 -79.2597 84 -79.2597 85 -76.4113
86 -76.4113 87 -78.6709 88 -78.6709 89 -43.6078 90 -43.6078
91 -41.9902 92 -41.9902 93 -42.3774 94 -42.3774 95 -41.2013
96 -41.2013 97 -42.3430 98 -42.3430 99 -43.5323 100 -43.5323
101 -42.8359 102 -42.8359 103 -43.8055 104 -43.8055 105 -42.1925
106 -42.1925 107 -42.8389 108 -42.8389 109 -41.8804 110 -41.8804
111 -44.3385 112 -44.3385 113 -42.4075 114 -42.4075 115 -42.8592
116 -42.8592 117 -42.8046 118 -42.8046 119 -41.6455 120 -41.6455
121 -42.0959 122 -42.0959 123 -41.1064 124 -41.1064 125 -42.0476
126 -42.0476 127 -41.4374 128 -41.4374 129 -41.6888 130 -41.6888
131 -41.4385 132 -41.4385 133 -42.6680 134 -42.6680 135 -42.3434
136 -42.3434 137 -41.4299 138 -41.4299 139 -41.4484 140 -41.4484
141 -41.6130 142 -41.6130 143 -41.7962 144 -41.7962 145 -41.2501
146 -41.2501 147 -41.5171 148 -41.5171 149 -43.4579 150 -43.4579
151 -41.9345 152 -41.9345 153 -41.9578 154 -41.9578 155 -41.5780
156 -41.5780 157 -41.5687 158 -41.5687 159 -41.3283 160 -41.3283
161 -40.6265 162 -40.6265 163 -42.9548 164 -42.9548 165 -40.5684
166 -40.5684 167 -41.5009 168 -41.5009 169 -42.8782 170 -42.8782
171 -40.4476 172 -40.4476 173 -42.6242 174 -42.6242 175 -40.3465
176 -40.3465 177 -41.3388 178 -41.3388 179 -42.7602 180 -42.7602
181 -41.7231 182 -41.7231 183 -42.8389 184 -42.8389 185 -42.7319
186 -42.7319 187 -44.9849 188 -44.9849 189 -42.3649 190 -42.3649
191 -42.0601 192 -42.0601
E-fermi : -2.8460 XC(G=0): -3.5781 alpha+bet : -2.5444
Fermi energy: -2.8460297739
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.6792 2.00000
2 -27.6792 2.00000
3 -27.0934 2.00000
4 -27.0934 2.00000
5 -26.2805 2.00000
6 -26.2805 2.00000
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258 -5.7472 2.00000
259 -5.7189 2.00000
260 -5.7162 2.00000
261 -5.6917 2.00000
262 -5.6859 2.00000
263 -5.6600 2.00000
264 -5.6595 2.00000
265 -5.6058 2.00000
266 -5.5985 2.00000
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268 -5.5740 2.00000
269 -5.5420 2.00000
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272 -5.4789 2.00000
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274 -5.4505 2.00000
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276 -5.3247 2.00000
277 -5.2576 2.00000
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280 -5.2249 2.00000
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282 -5.1815 2.00000
283 -5.0855 2.00000
284 -5.0823 2.00000
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286 -5.0710 2.00000
287 -5.0298 2.00000
288 -5.0280 2.00000
289 -4.9959 2.00000
290 -4.9874 2.00000
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295 -4.7443 2.00000
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305 -4.1601 2.00000
306 -4.1588 2.00000
307 -4.1203 2.00000
308 -4.1200 2.00000
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310 -3.9545 2.00000
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312 -3.9087 2.00000
313 -3.8444 2.00000
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315 -3.8323 2.00000
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317 -3.4519 2.00000
318 -3.4516 2.00000
319 -3.1693 2.00000
320 -3.1686 2.00000
321 -0.6264 0.00000
322 -0.5764 0.00000
323 0.0837 0.00000
324 0.3116 0.00000
325 0.6896 0.00000
326 1.0099 0.00000
327 1.0840 0.00000
328 1.1399 0.00000
329 1.3211 0.00000
330 1.3253 0.00000
331 1.4520 0.00000
332 1.6145 0.00000
333 1.7875 0.00000
334 1.8264 0.00000
335 1.8392 0.00000
336 1.9480 0.00000
337 2.0850 0.00000
338 2.0914 0.00000
339 2.2616 0.00000
340 2.2638 0.00000
341 2.2952 0.00000
342 2.3389 0.00000
343 2.3931 0.00000
344 2.4794 0.00000
345 2.5031 0.00000
346 2.5864 0.00000
347 2.6054 0.00000
348 2.6495 0.00000
349 2.6829 0.00000
350 2.7129 0.00000
351 2.7371 0.00000
352 2.7431 0.00000
353 2.8702 0.00000
354 2.8710 0.00000
355 3.0617 0.00000
356 3.0941 0.00000
357 3.2136 0.00000
358 3.2612 0.00000
359 3.3038 0.00000
360 3.3163 0.00000
361 3.3447 0.00000
362 3.3920 0.00000
363 3.4749 0.00000
364 3.4957 0.00000
365 3.5000 0.00000
366 3.5414 0.00000
367 3.5493 0.00000
368 3.5687 0.00000
369 3.5821 0.00000
370 3.5974 0.00000
371 3.6540 0.00000
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373 3.6764 0.00000
374 3.7214 0.00000
375 3.7296 0.00000
376 3.7797 0.00000
377 3.7938 0.00000
378 3.8212 0.00000
379 3.8724 0.00000
380 3.9117 0.00000
381 3.9159 0.00000
382 3.9742 0.00000
383 4.0118 0.00000
384 4.0253 0.00000
385 4.0658 0.00000
386 4.0930 0.00000
387 4.1523 0.00000
388 4.1535 0.00000
389 4.1589 0.00000
390 4.1677 0.00000
391 4.1984 0.00000
392 4.2581 0.00000
393 4.2936 0.00000
394 4.3100 0.00000
395 4.3552 0.00000
396 4.3595 0.00000
397 4.4123 0.00000
398 4.4566 0.00000
399 4.4812 0.00000
400 4.4833 0.00000
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402 4.5435 0.00000
403 4.5587 0.00000
404 4.5838 0.00000
405 4.6030 0.00000
406 4.6033 0.00000
407 4.6305 0.00000
408 4.6690 0.00000
409 4.6739 0.00000
410 4.6902 0.00000
411 4.7057 0.00000
412 4.7580 0.00000
413 4.7595 0.00000
414 4.7828 0.00000
415 4.7875 0.00000
416 4.7963 0.00000
417 4.8202 0.00000
418 4.8378 0.00000
419 4.8471 0.00000
420 4.8916 0.00000
421 4.9087 0.00000
422 4.9440 0.00000
423 4.9528 0.00000
424 4.9788 0.00000
425 4.9879 0.00000
426 4.9985 0.00000
427 5.0316 0.00000
428 5.0357 0.00000
429 5.0765 0.00000
430 5.0868 0.00000
431 5.0955 0.00000
432 5.1155 0.00000
433 5.1226 0.00000
434 5.2180 0.00000
435 5.2182 0.00000
436 5.2274 0.00000
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439 5.2813 0.00000
440 5.2890 0.00000
441 5.3186 0.00000
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443 5.3477 0.00000
444 5.3575 0.00000
445 5.3775 0.00000
446 5.3882 0.00000
447 5.4358 0.00000
448 5.4409 0.00000
k-point 2 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -27.6780 2.00000
2 -27.6780 2.00000
3 -27.0897 2.00000
4 -27.0897 2.00000
5 -26.2790 2.00000
6 -26.2790 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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102360
Edisp (eV): -9.31364
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 136706.49141138934.21186************ -0.00000 -0.00000 -447.42371
Hartree147700.36572148404.09362************ -0.00000 -0.00000 23.43960
E(xc) -2948.75545 -2938.95645 -2940.92029 -0.00000 0.00000 -1.73459
Local ************************279276.47256 0.00000 -0.00000 275.18279
n-local -1703.19003 -1698.24590 -1688.83876 0.00000 -0.00000 -8.60325
augment 444.64702 416.89264 416.58055 0.00000 0.00000 9.92637
Kinetic 12554.18507 12131.51258 12124.85262 -0.00000 -0.00000 146.18606
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.80970 -12.87492 -9.87142 0.00000 0.00000 -0.25358
-------------------------------------------------------------------------------------
Total -0.75086 -3.32188 -2.29003 0.00000 0.00000 -3.28032
in kB -0.26282 -1.16273 -0.80156 0.00000 0.00000 -1.14818
external pressure = -0.74 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.383E+02 -.420E+02 0.114E+03 0.422E+02 0.487E+02 -.116E+03 -.382E+01 -.659E+01 0.278E+01 -.287E-04 -.285E-05 -.202E-04
-.406E+02 0.437E+02 -.991E+02 0.453E+02 -.505E+02 0.988E+02 -.470E+01 0.678E+01 0.248E+00 -.633E-05 -.653E-05 0.385E-05
-.406E+02 -.437E+02 -.991E+02 0.453E+02 0.505E+02 0.988E+02 -.470E+01 -.678E+01 0.248E+00 -.633E-05 0.653E-05 0.385E-05
0.240E+02 -.317E+02 0.703E+02 -.269E+02 0.375E+02 -.679E+02 0.310E+01 -.581E+01 -.223E+01 0.220E-04 -.103E-04 -.297E-04
0.240E+02 0.317E+02 0.703E+02 -.269E+02 -.375E+02 -.679E+02 0.310E+01 0.581E+01 -.223E+01 0.220E-04 0.103E-04 -.297E-04
-.364E+02 -.428E+02 -.947E+02 0.410E+02 0.496E+02 0.941E+02 -.465E+01 -.672E+01 0.556E+00 -.478E-05 0.396E-05 0.298E-05
-.364E+02 0.428E+02 -.947E+02 0.410E+02 -.496E+02 0.941E+02 -.465E+01 0.672E+01 0.556E+00 -.478E-05 -.396E-05 0.298E-05
0.191E+02 -.373E+02 -.120E+03 -.223E+02 0.437E+02 0.123E+03 0.317E+01 -.640E+01 -.291E+01 -.266E-05 0.468E-05 0.296E-05
0.191E+02 0.373E+02 -.120E+03 -.223E+02 -.437E+02 0.123E+03 0.317E+01 0.640E+01 -.291E+01 -.266E-05 -.468E-05 0.296E-05
0.549E+02 0.119E+02 -.212E+03 -.609E+02 -.130E+02 0.218E+03 0.581E+01 0.103E+01 -.606E+01 0.176E-04 0.517E-06 0.139E-04
0.549E+02 -.119E+02 -.212E+03 -.609E+02 0.130E+02 0.218E+03 0.581E+01 -.103E+01 -.606E+01 0.176E-04 -.517E-06 0.139E-04
0.292E+01 -.468E+02 -.954E+02 -.526E+01 0.527E+02 0.913E+02 0.228E+01 -.582E+01 0.402E+01 0.184E-04 -.682E-05 0.157E-04
0.292E+01 0.468E+02 -.954E+02 -.526E+01 -.527E+02 0.913E+02 0.228E+01 0.582E+01 0.402E+01 0.184E-04 0.682E-05 0.157E-04
-.124E+02 -.268E+02 -.232E+03 0.135E+02 0.295E+02 0.240E+03 -.981E+00 -.255E+01 -.825E+01 -.539E-05 -.464E-05 -.158E-04
-.124E+02 0.268E+02 -.232E+03 0.135E+02 -.295E+02 0.240E+03 -.981E+00 0.255E+01 -.825E+01 -.539E-05 0.464E-05 -.158E-04
0.732E-01 0.211E+01 0.176E+03 -.269E+00 -.198E+01 -.175E+03 0.268E+00 -.883E-01 -.121E+01 0.311E-04 0.909E-05 -.380E-04
0.732E-01 -.211E+01 0.176E+03 -.269E+00 0.198E+01 -.175E+03 0.268E+00 0.883E-01 -.121E+01 0.311E-04 -.909E-05 -.380E-04
0.166E+02 -.369E+01 0.277E+03 -.156E+02 0.462E+01 -.275E+03 -.736E+00 -.945E+00 -.209E+01 0.117E-04 -.486E-05 0.532E-04
0.166E+02 0.369E+01 0.277E+03 -.156E+02 -.462E+01 -.275E+03 -.736E+00 0.945E+00 -.209E+01 0.117E-04 0.486E-05 0.532E-04
-.509E+01 -.418E+01 -.108E+02 0.558E+01 0.312E+01 0.122E+02 -.421E+00 0.935E+00 -.145E+01 -.289E-04 0.426E-05 -.304E-04
-.509E+01 0.418E+01 -.108E+02 0.558E+01 -.312E+01 0.122E+02 -.421E+00 -.935E+00 -.145E+01 -.289E-04 -.426E-05 -.304E-04
0.501E+01 0.353E-01 -.191E+03 -.470E+01 -.123E+00 0.190E+03 -.341E+00 0.611E-01 0.856E+00 0.269E-04 -.788E-06 0.187E-05
0.501E+01 -.353E-01 -.191E+03 -.470E+01 0.123E+00 0.190E+03 -.341E+00 -.611E-01 0.856E+00 0.269E-04 0.788E-06 0.187E-05
-----------------------------------------------------------------------------------------------
0.219E+02 -.101E-09 0.956E+02 -.250E-11 0.143E-13 0.682E-12 -.219E+02 0.000E+00 -.956E+02 0.208E-04 -.570E-13 -.515E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.18173 4.97260 4.21852 -0.105909 -0.104466 0.073691
21.98218 2.23787 4.21852 -0.105909 0.104466 0.073691
1.41197 1.40862 4.30547 0.142076 -0.176277 0.083860
15.21242 5.80185 4.30547 0.142076 0.176277 0.083860
10.86710 1.39422 8.57284 0.111501 0.060992 -0.601443
24.66755 5.81625 8.57284 0.111501 -0.060992 -0.601443
3.81841 4.99570 8.65057 0.173356 -0.026737 0.506929
17.61886 2.21477 8.65057 0.173356 0.026737 0.506929
2.12856 2.52894 5.03091 -0.004555 0.006185 -0.012435
15.92901 4.68153 5.03091 -0.004555 -0.006185 -0.012435
7.62001 4.97219 5.56918 -0.145524 0.083627 -0.050899
21.42046 2.23828 5.56918 -0.145524 -0.083627 -0.050899
9.60970 5.32116 4.16741 -0.038569 0.050297 0.029587
23.41015 1.88931 4.16741 -0.038569 -0.050297 0.029587
7.91411 3.68110 3.53209 0.055492 -0.165307 -0.242379
21.71456 3.52937 3.53209 0.055492 0.165307 -0.242379
26.12498 6.99870 3.20261 -0.114137 -0.054662 0.118307
12.32453 0.21177 3.20261 -0.114137 0.054662 0.118307
1.01472 3.35274 7.54320 -0.070739 0.027288 -0.042003
14.81517 3.85773 7.54320 -0.070739 -0.027288 -0.042003
26.90447 4.17089 3.47069 0.152262 0.167326 -0.029670
13.10402 3.03958 3.47069 0.152262 -0.167326 -0.029670
10.34869 2.43892 2.91977 -0.017798 0.036688 -0.019011
24.14914 4.77155 2.91977 -0.017798 -0.036688 -0.019011
4.76874 2.87199 5.74371 0.020936 0.182733 0.013302
18.56919 4.33848 5.74371 0.020936 -0.182733 0.013302
4.79450 3.24317 3.26307 -0.417645 0.299228 0.211532
18.59495 3.96730 3.26307 -0.417645 -0.299228 0.211532
2.35375 5.01283 4.18798 -0.286401 0.014562 -0.074105
16.15420 2.19764 4.18798 -0.286401 -0.014562 -0.074105
4.56113 6.04125 9.37272 -0.123489 -0.067366 -0.158991
18.36158 1.16922 9.37272 -0.123489 0.067366 -0.158991
7.48789 6.11054 3.39416 0.128305 0.023108 -0.141098
21.28834 1.09993 3.39416 0.128305 -0.023108 -0.141098
10.10719 2.44546 7.81215 0.060034 -0.012976 0.144814
23.90764 4.76501 7.81215 0.060034 0.012976 0.144814
1.88259 1.26036 2.92920 -0.050447 0.021659 0.109802
15.68304 5.95011 2.92920 -0.050447 -0.021659 0.109802
10.48612 1.29092 9.95639 -0.041925 -0.048988 0.359754
24.28657 5.91955 9.95639 -0.041925 0.048988 0.359754
4.32001 4.93632 7.21503 0.052398 -0.075192 -0.238567
18.12046 2.27415 7.21503 0.052398 0.075192 -0.238567
27.53966 1.73665 4.37305 -0.167119 0.064634 -0.017933
13.73921 5.47382 4.37305 -0.167119 -0.064634 -0.017933
12.35755 1.75411 8.44457 0.037207 0.023657 0.032564
26.15800 5.45636 8.44457 0.037207 -0.023657 0.032564
2.35647 5.32758 8.63142 -0.087150 0.061761 -0.077806
16.15692 1.88289 8.63142 -0.087150 -0.061761 -0.077806
1.62605 0.13965 5.09127 -0.117022 0.010077 -0.027533
15.42650 7.07082 5.09127 -0.117022 -0.010077 -0.027533
10.69012 0.09930 7.81540 0.071957 -0.035829 0.081139
24.49057 7.11117 7.81540 0.071957 0.035829 0.081139
3.97437 3.65109 9.27455 -0.059322 0.075246 -0.152844
17.77482 3.55938 9.27455 -0.059322 -0.075246 -0.152844
11.08595 3.42167 5.54165 0.070215 0.201346 -0.277185
24.88640 3.78880 5.54165 0.070215 -0.201346 -0.277185
1.79847 0.56352 7.84712 0.027974 0.048458 0.027170
15.59892 6.64695 7.84712 0.027974 -0.048458 0.027170
10.30453 0.56417 5.25014 -0.042623 0.049150 -0.193339
24.10498 6.64630 5.25014 -0.042623 -0.049150 -0.193339
12.82856 4.12586 9.60815 0.007010 0.062504 -0.053881
26.62901 3.08461 9.60815 0.007010 -0.062504 -0.053881
26.94879 5.75813 5.87483 -0.034129 -0.077902 -0.138148
13.14834 1.45234 5.87483 -0.034129 0.077902 -0.138148
12.85337 5.87589 7.26273 0.088558 -0.016072 0.046738
26.65382 1.33458 7.26273 0.088558 0.016072 0.046738
1.83010 2.34072 10.17183 -0.025493 0.173806 -0.292339
15.63055 4.86975 10.17183 -0.025493 -0.173806 -0.292339
5.12547 6.38843 2.75164 -0.072207 -0.400992 0.191402
18.92592 0.82204 2.75164 -0.072207 0.400992 0.191402
7.25508 6.68665 9.88367 0.113718 0.051175 0.074119
21.05553 0.52382 9.88367 0.113718 -0.051175 0.074119
7.46948 2.79291 7.23824 0.015435 -0.067401 -0.084450
21.26993 4.41756 7.23824 0.015435 0.067401 -0.084450
7.41068 7.15524 7.32668 -0.013517 0.041252 0.029581
21.21113 0.05523 7.32668 -0.013517 -0.041252 0.029581
4.75111 7.18370 5.92140 -0.043494 0.004546 -0.107934
18.55156 0.02677 5.92140 -0.043494 -0.004546 -0.107934
7.05413 3.50250 10.22710 0.249577 0.705694 -0.483399
20.85458 3.70797 10.22710 0.249577 -0.705694 -0.483399
5.10515 1.40231 8.35670 0.150650 -0.079578 -0.009689
18.90560 5.80816 8.35670 0.150650 0.079578 -0.009689
6.86734 1.35482 4.63102 -0.184072 -0.062694 -0.029083
20.66779 5.85565 4.63102 -0.184072 0.062694 -0.029083
9.34814 4.98819 8.71811 -0.040972 -0.032503 -0.149205
23.14859 2.22228 8.71811 -0.040972 0.032503 -0.149205
13.55595 7.00913 9.90289 0.069065 -0.030959 0.017481
27.35640 0.20134 9.90289 0.069065 0.030959 0.017481
26.73594 6.81840 2.47525 0.168092 -0.129254 -0.140842
12.93549 0.39207 2.47525 0.168092 0.129254 -0.140842
1.45318 3.14462 6.69169 -0.015517 -0.021447 0.042171
15.25363 4.06585 6.69169 -0.015517 0.021447 0.042171
26.56871 0.55010 3.68235 -0.007460 0.076624 0.043684
12.76826 6.66037 3.68235 -0.007460 -0.076624 0.043684
1.47690 4.14341 7.95549 0.095001 -0.010381 -0.079256
15.27735 3.06706 7.95549 0.095001 0.010381 -0.079256
27.16512 3.33235 3.94702 -0.047604 -0.145273 0.058558
13.36467 3.87812 3.94702 -0.047604 0.145273 0.058558
26.72275 3.86642 2.57080 -0.159479 -0.041495 -0.127612
12.92230 3.34405 2.57080 -0.159479 0.041495 -0.127612
9.49845 2.89137 3.15789 0.013771 0.042979 -0.041383
23.29890 4.31910 3.15789 0.013771 -0.042979 -0.041383
24.00531 5.19319 2.06122 -0.045066 0.158685 -0.008999
10.20486 2.01728 2.06122 -0.045066 -0.158685 -0.008999
26.68287 1.59671 6.32584 -0.019471 0.055692 -0.000372
12.88242 5.61376 6.32584 -0.019471 -0.055692 -0.000372
3.84280 2.53332 5.63904 -0.243791 -0.252349 0.212105
17.64325 4.67715 5.63904 -0.243791 0.252349 0.212105
4.64544 3.72674 6.31691 0.011201 -0.113563 0.214744
18.44589 3.48373 6.31691 0.011201 0.113563 0.214744
5.57539 2.92001 2.80331 0.520204 0.011445 -0.076245
19.37584 4.29046 2.80331 0.520204 -0.011445 -0.076245
4.90377 3.02497 4.29618 0.099669 0.061906 -0.109682
18.70422 4.18550 4.29618 0.099669 -0.061906 -0.109682
1.98360 4.14794 4.53867 0.079600 0.070471 0.044229
15.78405 3.06253 4.53867 0.079600 -0.070471 0.044229
7.35953 2.15690 4.35020 0.192241 0.182897 -0.028557
21.15998 5.05357 4.35020 0.192241 -0.182897 -0.028557
10.72732 3.16643 6.43424 -0.178075 0.052185 0.243306
24.52777 4.04404 6.43424 -0.178075 -0.052185 0.243306
10.57334 4.18131 5.16765 0.105533 -0.265425 0.147421
24.37379 3.02916 5.16765 0.105533 0.265425 0.147421
2.01212 6.88443 8.24967 0.044371 -0.053585 -0.057172
15.81257 0.32604 8.24967 0.044371 0.053585 -0.057172
10.03995 6.92905 4.81835 0.091050 -0.006132 0.070389
23.84040 0.28142 4.81835 0.091050 0.006132 0.070389
12.68895 3.25423 9.13557 -0.073146 -0.071289 -0.086404
26.48940 3.95624 9.13557 -0.073146 0.071289 -0.086404
1.86044 0.44044 6.87386 -0.042857 -0.005574 0.056987
15.66089 6.77003 6.87386 -0.042857 0.005574 0.056987
10.35248 0.39864 6.23903 -0.059746 -0.113442 0.069405
24.15293 6.81183 6.23903 -0.059746 0.113442 0.069405
12.67044 3.93294 10.54248 0.008303 0.015765 0.088730
26.47089 3.27753 10.54248 0.008303 -0.015765 0.088730
0.02341 6.46147 5.80210 0.013693 0.076451 0.042045
13.82386 0.74900 5.80210 0.013693 -0.076451 0.042045
12.02951 6.40262 7.45341 -0.104454 0.020854 -0.082288
25.82996 0.80785 7.45341 -0.104454 -0.020854 -0.082288
2.63247 2.87410 9.89091 0.002323 0.010456 0.005726
16.43292 4.33637 9.89091 0.002323 -0.010456 0.005726
12.93663 1.58719 6.84328 0.013717 -0.015926 0.064056
26.73708 5.62328 6.84328 0.013717 0.015926 0.064056
6.42937 6.07115 3.09960 -0.022321 0.376630 0.116731
20.22982 1.13932 3.09960 -0.022321 -0.376630 0.116731
6.48579 6.09470 10.01003 -0.091024 -0.051833 -0.005288
20.28624 1.11577 10.01003 -0.091024 0.051833 -0.005288
8.40229 2.52484 7.47602 -0.055836 0.009729 0.029355
22.20274 4.68563 7.47602 -0.055836 -0.009729 0.029355
4.98263 0.13131 2.63817 -0.027791 -0.152869 0.031886
18.78308 7.07916 2.63817 -0.027791 0.152869 0.031886
7.21366 0.14910 10.57907 0.022824 0.018588 0.000469
21.01411 7.06137 10.57907 0.022824 -0.018588 0.000469
7.56015 3.62197 6.71790 0.042918 0.148962 0.043599
21.36060 3.58850 6.71790 0.042918 -0.148962 0.043599
7.68904 6.31102 6.92123 -0.040189 0.071667 -0.018457
21.48949 0.89945 6.92123 -0.040189 -0.071667 -0.018457
4.56842 6.34667 6.46045 0.039623 -0.001806 -0.066083
18.36887 0.86380 6.46045 0.039623 0.001806 -0.066083
6.86018 2.60049 10.47478 -0.265754 -0.748053 0.154039
20.66063 4.60998 10.47478 -0.265754 0.748053 0.154039
7.38282 7.00571 8.32544 0.098171 -0.035571 0.098470
21.18327 0.20476 8.32544 0.098171 0.035571 0.098470
4.77455 6.93722 4.98118 0.097014 0.018704 0.000986
18.57500 0.27325 4.98118 0.097014 -0.018704 0.000986
7.28030 3.43951 9.27071 -0.004150 0.118998 0.373443
21.08075 3.77096 9.27071 -0.004150 -0.118998 0.373443
4.77683 0.56964 8.76997 -0.078886 -0.002215 0.085460
18.57728 6.64083 8.76997 -0.078886 0.002215 0.085460
7.34612 0.57003 4.28744 0.029799 -0.057037 0.018303
21.14657 6.64044 4.28744 0.029799 0.057037 0.018303
9.93055 4.20749 8.68440 -0.031151 -0.030309 -0.038473
23.73100 3.00298 8.68440 -0.031151 0.030309 -0.038473
1.89649 5.85189 4.51897 0.124030 0.000317 0.100818
15.69694 1.35858 4.51897 0.124030 -0.000317 0.100818
9.93011 5.77019 8.64954 -0.099453 0.043748 -0.040028
23.73056 1.44028 8.64954 -0.099453 -0.043748 -0.040028
4.68090 2.21087 8.74058 -0.075140 0.033958 0.069601
18.48135 4.99960 8.74058 -0.075140 -0.033958 0.069601
12.88128 6.89648 10.59096 -0.122834 -0.046722 -0.016618
26.68173 0.31399 10.59096 -0.122834 0.046722 -0.016618
13.22451 0.57763 9.37028 -0.033120 0.078820 -0.070068
27.02496 6.63284 9.37028 -0.033120 -0.078820 -0.070068
15.75302 5.14412 11.08465 0.075580 0.153576 0.245804
1.95257 2.06635 11.08465 0.075580 -0.153576 0.245804
11.69821 1.81323 4.46441 0.073456 0.027214 -0.089510
25.49866 5.39724 4.46441 0.073456 -0.027214 -0.089510
3.92575 4.99184 3.15939 0.354016 0.008797 -0.081005
17.72620 2.21863 3.15939 0.354016 -0.008797 -0.081005
6.13691 1.34714 6.64388 0.062192 -0.135423 -0.016451
19.93736 5.86333 6.64388 0.062192 0.135423 -0.016451
14.22939 5.41034 8.72489 -0.027546 -0.022609 0.061869
0.42894 1.80013 8.72489 -0.027546 0.022609 0.061869
-----------------------------------------------------------------------------------
total drift: -0.000061 -0.000000 0.002558
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1008.2775488436 eV
energy without entropy= -1008.2775488436 energy(sigma->0) = -1008.27754884
d Force = 0.4760430E-01[ 0.175E-02, 0.935E-01] d Energy = 0.4744532E-01 0.159E-03
d Force =-0.1158214E+02[-0.111E+02,-0.121E+02] d Ewald =-0.1158273E+02 0.591E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.5437956E-01 (-0.1569471E+01)
number of electron 639.9999998 magnetization
augmentation part 48.7760146 magnetization
free energy = -0.999018290541E+03 energy without entropy= -0.999018290541E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2843223E-01 (-0.3190671E-01)
number of electron 639.9999998 magnetization
augmentation part 48.7870082 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9522
0.9522
free energy = -0.999046722770E+03 energy without entropy= -0.999046722770E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1916209E-02 (-0.5568768E-03)
number of electron 639.9999998 magnetization
augmentation part 48.7824555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4851
1.0176 1.9525
free energy = -0.999044806561E+03 energy without entropy= -0.999044806561E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.6583662E-03 (-0.3690976E-03)
number of electron 639.9999998 magnetization
augmentation part 48.7791263 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3966
2.2530 0.9684 0.9684
free energy = -0.999044148195E+03 energy without entropy= -0.999044148195E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.3033924E-04 (-0.8257706E-04)
number of electron 639.9999998 magnetization
augmentation part 48.7804909 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3379
2.4117 1.0515 1.0515 0.8369
free energy = -0.999044178534E+03 energy without entropy= -0.999044178534E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.2066737E-04 (-0.1683960E-04)
number of electron 639.9999998 magnetization
augmentation part 48.7809262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3397
2.4647 1.0415 1.0415 1.0754 1.0754
free energy = -0.999044199202E+03 energy without entropy= -0.999044199202E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.2793811E-04 (-0.1285100E-05)
number of electron 639.9999998 magnetization
augmentation part 48.7811763 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4172
2.6425 1.7994 1.1756 0.8793 1.0033 1.0033
free energy = -0.999044227140E+03 energy without entropy= -0.999044227140E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.4721298E-04 (-0.1390302E-05)
number of electron 639.9999998 magnetization
augmentation part 48.7812781 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3915
2.6031 1.6659 1.5373 1.0234 1.0234 0.9439 0.9439
free energy = -0.999044274353E+03 energy without entropy= -0.999044274353E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.2997777E-04 (-0.8495062E-06)
number of electron 639.9999998 magnetization
augmentation part 48.7812846 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3393
2.5401 1.9735 1.0237 1.0237 1.2319 1.2319 0.8726 0.8172
free energy = -0.999044304330E+03 energy without entropy= -0.999044304330E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.2577844E-04 (-0.7702005E-07)
number of electron 639.9999998 magnetization
augmentation part 48.7812904 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4411
2.6074 2.6074 1.4702 1.4702 0.9972 0.9972 0.9102 0.9551 0.9551
free energy = -0.999044330109E+03 energy without entropy= -0.999044330109E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.3792607E-04 (-0.1770270E-06)
number of electron 639.9999998 magnetization
augmentation part 48.7813074 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5214
3.7244 2.5753 1.5249 1.5249 1.0158 1.0158 1.0241 1.0241 0.8924 0.8924
free energy = -0.999044368035E+03 energy without entropy= -0.999044368035E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.2025219E-04 (-0.2198915E-06)
number of electron 639.9999998 magnetization
augmentation part 48.7812930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5312
4.3441 2.5606 1.6111 1.6111 1.0025 1.0025 1.0898 1.0898 0.8871 0.8871
0.7573
free energy = -0.999044388287E+03 energy without entropy= -0.999044388287E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1110190E-04 ( 0.2029902E-07)
number of electron 639.9999998 magnetization
augmentation part 48.7813138 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5286
4.7587 2.5884 1.5503 1.5503 1.3880 0.9915 0.9915 1.0799 0.8848 0.8848
0.8378 0.8378
free energy = -0.999044399389E+03 energy without entropy= -0.999044399389E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.5003778E-05 ( 0.1133865E-06)
number of electron 639.9999998 magnetization
augmentation part 48.7813138 magnetization
free energy = -0.999044404393E+03 energy without entropy= -0.999044404393E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.2848 2 -99.2848 3 -98.7738 4 -98.7738 5 -97.8886
6 -97.8886 7 -97.9740 8 -97.9740 9 -78.6082 10 -78.6082
11 -78.6792 12 -78.6792 13 -78.7819 14 -78.7819 15 -78.9324
16 -78.9324 17 -79.3911 18 -79.3911 19 -78.1138 20 -78.1138
21 -79.2822 22 -79.2822 23 -79.6186 24 -79.6186 25 -79.5205
26 -79.5205 27 -80.1581 28 -80.1581 29 -79.8566 30 -79.8566
31 -77.3630 32 -77.3630 33 -79.6433 34 -79.6433 35 -77.6808
36 -77.6808 37 -78.0874 38 -78.0874 39 -77.2092 40 -77.2092
41 -77.8950 42 -77.8950 43 -78.5324 44 -78.5324 45 -77.7853
46 -77.7853 47 -77.5850 48 -77.5850 49 -78.5063 50 -78.5063
51 -77.6797 52 -77.6797 53 -77.5974 54 -77.5974 55 -78.4793
56 -78.4793 57 -77.9127 58 -77.9127 59 -78.4138 60 -78.4138
61 -78.4561 62 -78.4561 63 -78.5515 64 -78.5515 65 -78.2357
66 -78.2357 67 -78.5196 68 -78.5196 69 -79.0065 70 -79.0065
71 -77.7408 72 -77.7408 73 -78.4041 74 -78.4041 75 -77.7815
76 -77.7815 77 -78.7257 78 -78.7257 79 -76.8054 80 -76.8054
81 -78.0423 82 -78.0423 83 -79.2740 84 -79.2740 85 -76.4413
86 -76.4413 87 -78.6828 88 -78.6828 89 -43.5858 90 -43.5858
91 -41.9956 92 -41.9956 93 -42.3850 94 -42.3850 95 -41.2199
96 -41.2199 97 -42.3241 98 -42.3241 99 -43.5088 100 -43.5088
101 -42.8537 102 -42.8537 103 -43.7820 104 -43.7820 105 -42.2016
106 -42.2016 107 -42.8079 108 -42.8079 109 -41.8263 110 -41.8263
111 -44.2250 112 -44.2250 113 -42.3303 114 -42.3303 115 -42.8696
116 -42.8696 117 -42.8189 118 -42.8189 119 -41.6448 120 -41.6448
121 -42.1153 122 -42.1153 123 -41.1150 124 -41.1150 125 -42.0776
126 -42.0776 127 -41.4641 128 -41.4641 129 -41.6895 130 -41.6895
131 -41.4621 132 -41.4621 133 -42.6759 134 -42.6759 135 -42.3323
136 -42.3323 137 -41.4285 138 -41.4285 139 -41.4800 140 -41.4800
141 -41.6204 142 -41.6204 143 -41.7733 144 -41.7733 145 -41.2817
146 -41.2817 147 -41.5242 148 -41.5242 149 -43.4540 150 -43.4540
151 -41.9500 152 -41.9500 153 -41.9842 154 -41.9842 155 -41.6128
156 -41.6128 157 -41.5865 158 -41.5865 159 -41.2435 160 -41.2435
161 -40.6619 162 -40.6619 163 -42.9728 164 -42.9728 165 -40.5831
166 -40.5831 167 -41.5334 168 -41.5334 169 -42.8942 170 -42.8942
171 -40.4737 172 -40.4737 173 -42.6352 174 -42.6352 175 -40.3653
176 -40.3653 177 -41.3501 178 -41.3501 179 -42.7660 180 -42.7660
181 -41.7418 182 -41.7418 183 -42.8003 184 -42.8003 185 -42.7325
186 -42.7325 187 -44.9519 188 -44.9519 189 -42.3744 190 -42.3744
191 -42.0720 192 -42.0720
E-fermi : -2.8492 XC(G=0): -3.5786 alpha+bet : -2.5444
Fermi energy: -2.8491997735
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.6845 2.00000
2 -27.6845 2.00000
3 -27.0719 2.00000
4 -27.0719 2.00000
5 -26.2884 2.00000
6 -26.2884 2.00000
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215 -6.9592 2.00000
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238 -6.2574 2.00000
239 -6.2161 2.00000
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248 -6.0490 2.00000
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250 -5.9355 2.00000
251 -5.9157 2.00000
252 -5.9110 2.00000
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255 -5.7854 2.00000
256 -5.7694 2.00000
257 -5.7637 2.00000
258 -5.7615 2.00000
259 -5.7348 2.00000
260 -5.7312 2.00000
261 -5.7015 2.00000
262 -5.6969 2.00000
263 -5.6711 2.00000
264 -5.6705 2.00000
265 -5.6201 2.00000
266 -5.6132 2.00000
267 -5.5844 2.00000
268 -5.5822 2.00000
269 -5.5566 2.00000
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271 -5.4917 2.00000
272 -5.4902 2.00000
273 -5.4657 2.00000
274 -5.4601 2.00000
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276 -5.3391 2.00000
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280 -5.2406 2.00000
281 -5.1939 2.00000
282 -5.1915 2.00000
283 -5.1018 2.00000
284 -5.0991 2.00000
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286 -5.0881 2.00000
287 -5.0373 2.00000
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306 -4.1817 2.00000
307 -4.1412 2.00000
308 -4.1410 2.00000
309 -3.9627 2.00000
310 -3.9598 2.00000
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312 -3.9338 2.00000
313 -3.8591 2.00000
314 -3.8570 2.00000
315 -3.8476 2.00000
316 -3.8457 2.00000
317 -3.4675 2.00000
318 -3.4673 2.00000
319 -3.1925 2.00000
320 -3.1918 2.00000
321 -0.5996 0.00000
322 -0.5465 0.00000
323 0.0905 0.00000
324 0.3226 0.00000
325 0.7057 0.00000
326 1.0039 0.00000
327 1.0868 0.00000
328 1.1545 0.00000
329 1.3314 0.00000
330 1.3317 0.00000
331 1.4641 0.00000
332 1.6015 0.00000
333 1.7988 0.00000
334 1.8273 0.00000
335 1.8304 0.00000
336 1.9457 0.00000
337 2.0782 0.00000
338 2.0835 0.00000
339 2.2604 0.00000
340 2.2630 0.00000
341 2.2887 0.00000
342 2.3461 0.00000
343 2.3871 0.00000
344 2.4614 0.00000
345 2.5191 0.00000
346 2.5858 0.00000
347 2.6049 0.00000
348 2.6601 0.00000
349 2.6664 0.00000
350 2.7097 0.00000
351 2.7288 0.00000
352 2.7670 0.00000
353 2.8691 0.00000
354 2.8841 0.00000
355 3.0633 0.00000
356 3.0964 0.00000
357 3.2329 0.00000
358 3.2578 0.00000
359 3.2958 0.00000
360 3.3205 0.00000
361 3.3438 0.00000
362 3.3861 0.00000
363 3.4698 0.00000
364 3.4835 0.00000
365 3.4972 0.00000
366 3.5368 0.00000
367 3.5458 0.00000
368 3.5560 0.00000
369 3.5630 0.00000
370 3.5944 0.00000
371 3.6546 0.00000
372 3.6561 0.00000
373 3.6758 0.00000
374 3.7199 0.00000
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376 3.7713 0.00000
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378 3.8179 0.00000
379 3.8746 0.00000
380 3.9152 0.00000
381 3.9175 0.00000
382 3.9593 0.00000
383 4.0055 0.00000
384 4.0329 0.00000
385 4.0644 0.00000
386 4.0853 0.00000
387 4.1439 0.00000
388 4.1460 0.00000
389 4.1581 0.00000
390 4.1675 0.00000
391 4.2000 0.00000
392 4.2493 0.00000
393 4.2860 0.00000
394 4.3081 0.00000
395 4.3418 0.00000
396 4.3504 0.00000
397 4.4105 0.00000
398 4.4539 0.00000
399 4.4839 0.00000
400 4.4864 0.00000
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402 4.5358 0.00000
403 4.5506 0.00000
404 4.5821 0.00000
405 4.5928 0.00000
406 4.5940 0.00000
407 4.6271 0.00000
408 4.6617 0.00000
409 4.6622 0.00000
410 4.6701 0.00000
411 4.6951 0.00000
412 4.7496 0.00000
413 4.7548 0.00000
414 4.7780 0.00000
415 4.7797 0.00000
416 4.7813 0.00000
417 4.8124 0.00000
418 4.8219 0.00000
419 4.8312 0.00000
420 4.8887 0.00000
421 4.8931 0.00000
422 4.9278 0.00000
423 4.9595 0.00000
424 4.9707 0.00000
425 4.9764 0.00000
426 4.9887 0.00000
427 5.0259 0.00000
428 5.0275 0.00000
429 5.0678 0.00000
430 5.0759 0.00000
431 5.0858 0.00000
432 5.1076 0.00000
433 5.1144 0.00000
434 5.1994 0.00000
435 5.2163 0.00000
436 5.2253 0.00000
437 5.2332 0.00000
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440 5.2785 0.00000
441 5.3130 0.00000
442 5.3146 0.00000
443 5.3363 0.00000
444 5.3511 0.00000
445 5.3644 0.00000
446 5.3678 0.00000
447 5.4215 0.00000
448 5.4384 0.00000
k-point 2 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -27.6833 2.00000
2 -27.6833 2.00000
3 -27.0681 2.00000
4 -27.0681 2.00000
5 -26.2868 2.00000
6 -26.2868 2.00000
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11 -24.3351 2.00000
12 -24.3307 2.00000
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15 -24.1351 2.00000
16 -24.1335 2.00000
17 -24.1015 2.00000
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26 -23.6053 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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102324
Edisp (eV): -9.32407
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 136732.15271138957.94670************ 0.00000 -0.00000 -441.88652
Hartree147710.72318148415.50849************ -0.00000 -0.00000 24.46375
E(xc) -2948.34844 -2938.60887 -2940.62852 0.00000 -0.00000 -1.73039
Local ************************279331.25686 0.00000 -0.00000 269.80339
n-local -1702.43324 -1697.30472 -1688.38205 0.00000 -0.00000 -8.48949
augment 444.29986 416.66156 416.69205 0.00000 -0.00000 9.88271
Kinetic 12549.36118 12128.49894 12127.07905 0.00000 0.00000 145.47853
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.80097 -12.86965 -9.86921 0.00000 -0.00000 -0.25292
-------------------------------------------------------------------------------------
Total -2.01197 -3.80841 -4.56905 0.00000 0.00000 -2.73095
in kB -0.70423 -1.33303 -1.59927 0.00000 0.00000 -0.95589
external pressure = -1.21 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.765E+01 0.382E+02 -.170E+02 -.889E+01 -.438E+02 0.208E+02 0.126E+01 0.562E+01 -.386E+01 -.257E-04 -.891E-05 -.406E-04
0.765E+01 -.382E+02 -.170E+02 -.889E+01 0.438E+02 0.208E+02 0.126E+01 -.562E+01 -.386E+01 -.257E-04 0.891E-05 -.406E-04
0.126E+02 0.758E+02 -.169E+03 -.145E+02 -.841E+02 0.171E+03 0.178E+01 0.798E+01 -.236E+01 -.241E-04 0.998E-05 -.198E-04
0.126E+02 -.758E+02 -.169E+03 -.145E+02 0.841E+02 0.171E+03 0.178E+01 -.798E+01 -.236E+01 -.241E-04 -.998E-05 -.198E-04
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0.257E+01 0.195E+02 0.135E+03 -.223E+01 -.213E+02 -.143E+03 -.255E+00 0.189E+01 0.807E+01 -.175E-04 0.973E-05 0.638E-05
0.257E+01 -.195E+02 0.135E+03 -.223E+01 0.213E+02 -.143E+03 -.255E+00 -.189E+01 0.807E+01 -.175E-04 -.973E-05 0.638E-05
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0.229E+02 0.439E+02 -.128E+03 -.255E+02 -.508E+02 0.132E+03 0.257E+01 0.684E+01 -.324E+01 -.862E-05 -.271E-04 -.137E-05
0.229E+02 -.439E+02 -.128E+03 -.255E+02 0.508E+02 0.132E+03 0.257E+01 -.684E+01 -.324E+01 -.862E-05 0.271E-04 -.137E-05
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0.237E+02 -.322E+02 0.708E+02 -.268E+02 0.382E+02 -.685E+02 0.311E+01 -.591E+01 -.221E+01 -.142E-04 -.203E-05 0.439E-04
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0.223E+00 0.218E+01 0.176E+03 -.398E+00 -.205E+01 -.175E+03 0.261E+00 -.875E-01 -.122E+01 0.453E-04 0.340E-04 0.125E-04
0.223E+00 -.218E+01 0.176E+03 -.398E+00 0.205E+01 -.175E+03 0.261E+00 0.875E-01 -.122E+01 0.453E-04 -.340E-04 0.125E-04
0.170E+02 -.356E+01 0.276E+03 -.159E+02 0.448E+01 -.274E+03 -.904E+00 -.988E+00 -.194E+01 0.586E-04 -.187E-04 0.281E-03
0.170E+02 0.356E+01 0.276E+03 -.159E+02 -.448E+01 -.274E+03 -.904E+00 0.988E+00 -.194E+01 0.586E-04 0.187E-04 0.281E-03
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0.494E+01 0.874E-02 -.191E+03 -.464E+01 -.933E-01 0.190E+03 -.326E+00 0.569E-01 0.847E+00 0.197E-04 0.206E-05 -.119E-03
0.494E+01 -.874E-02 -.191E+03 -.464E+01 0.933E-01 0.190E+03 -.326E+00 -.569E-01 0.847E+00 0.197E-04 -.206E-05 -.119E-03
-----------------------------------------------------------------------------------------------
0.229E+02 0.910E-10 0.925E+02 0.144E-11 -.446E-12 0.605E-11 -.229E+02 0.000E+00 -.925E+02 0.112E-02 0.422E-13 -.854E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.18116 4.97046 4.21643 -0.132839 -0.053661 -0.026950
21.98161 2.24001 4.21643 -0.132839 0.053661 -0.026950
1.41176 1.40810 4.30731 0.134626 -0.152136 0.048171
15.21221 5.80237 4.30731 0.134626 0.152136 0.048171
10.86969 1.39379 8.57103 0.047793 0.020460 -0.306699
24.67014 5.81668 8.57103 0.047793 -0.020460 -0.306699
3.81979 4.99618 8.64994 0.066315 -0.024757 0.430909
17.62024 2.21429 8.64994 0.066315 0.024757 0.430909
2.12945 2.53065 5.03090 -0.029374 -0.054060 -0.020161
15.92990 4.67982 5.03090 -0.029374 0.054060 -0.020161
7.61055 4.97797 5.56297 -0.152210 0.017594 -0.045590
21.41100 2.23250 5.56297 -0.152210 -0.017594 -0.045590
9.61016 5.31398 4.17311 -0.018857 0.032788 0.033148
23.41061 1.89649 4.17311 -0.018857 -0.032788 0.033148
7.90857 3.68279 3.52142 0.077625 -0.141269 -0.144645
21.70902 3.52768 3.52142 0.077625 0.141269 -0.144645
26.12616 6.99840 3.20299 -0.083500 -0.088874 0.050750
12.32571 0.21207 3.20299 -0.083500 0.088874 0.050750
1.01306 3.35197 7.54148 -0.082159 0.006844 -0.032913
14.81351 3.85850 7.54148 -0.082159 -0.006844 -0.032913
26.90548 4.17084 3.46922 0.136213 0.155931 -0.064064
13.10503 3.03963 3.46922 0.136213 -0.155931 -0.064064
10.35038 2.44483 2.91798 -0.014330 -0.026459 -0.116095
24.15083 4.76564 2.91798 -0.014330 0.026459 -0.116095
4.76616 2.86557 5.74524 -0.035197 0.281098 0.113863
18.56661 4.34490 5.74524 -0.035197 -0.281098 0.113863
4.79343 3.23942 3.26573 -0.157360 0.165671 0.185484
18.59388 3.97105 3.26573 -0.157360 -0.165671 0.185484
2.34741 5.01336 4.19167 -0.091281 0.024539 -0.226553
16.14786 2.19711 4.19167 -0.091281 -0.024539 -0.226553
4.56083 6.04254 9.37205 -0.111794 -0.089753 -0.155519
18.36128 1.16793 9.37205 -0.111794 0.089753 -0.155519
7.49990 6.11186 3.38545 0.016446 0.055503 -0.151687
21.30035 1.09861 3.38545 0.016446 -0.055503 -0.151687
10.10823 2.44481 7.81276 0.055854 -0.004011 0.139040
23.90868 4.76566 7.81276 0.055854 0.004011 0.139040
1.88535 1.25628 2.93112 -0.088617 0.027490 0.179414
15.68580 5.95419 2.93112 -0.088617 -0.027490 0.179414
10.48942 1.28899 9.96045 0.036628 -0.027172 0.069524
24.28987 5.92148 9.96045 0.036628 0.027172 0.069524
4.32155 4.93653 7.21253 0.055618 -0.087072 -0.196468
18.12200 2.27394 7.21253 0.055618 0.087072 -0.196468
27.53850 1.74001 4.37382 -0.106806 0.039299 -0.029603
13.73805 5.47046 4.37382 -0.106806 -0.039299 -0.029603
12.35997 1.75349 8.44237 0.019512 0.027344 0.030763
26.16042 5.45698 8.44237 0.019512 -0.027344 0.030763
2.35588 5.32895 8.62934 0.004765 0.031172 -0.073660
16.15633 1.88152 8.62934 0.004765 -0.031172 -0.073660
1.62137 0.13898 5.09538 -0.113303 0.060169 -0.044023
15.42182 7.07149 5.09538 -0.113303 -0.060169 -0.044023
10.69094 0.09882 7.81391 0.076770 -0.030514 0.081390
24.49139 7.11165 7.81391 0.076770 0.030514 0.081390
3.97397 3.64941 9.26968 -0.049817 0.101986 -0.136801
17.77442 3.56106 9.26968 -0.049817 -0.101986 -0.136801
11.08673 3.42207 5.54042 0.080341 0.129588 -0.176406
24.88718 3.78840 5.54042 0.080341 -0.129588 -0.176406
1.79863 0.56448 7.84816 0.026299 0.070969 0.014713
15.59908 6.64599 7.84816 0.026299 -0.070969 0.014713
10.30482 0.56624 5.24718 -0.047930 0.043971 -0.173766
24.10527 6.64423 5.24718 -0.047930 -0.043971 -0.173766
12.82667 4.12574 9.60793 0.003582 0.078011 -0.013541
26.62712 3.08473 9.60793 0.003582 -0.078011 -0.013541
26.94875 5.75720 5.87337 -0.018916 -0.055643 -0.137286
13.14830 1.45327 5.87337 -0.018916 0.055643 -0.137286
12.85585 5.87560 7.26312 0.031546 0.022455 0.058738
26.65630 1.33487 7.26312 0.031546 -0.022455 0.058738
1.82837 2.34510 10.17108 -0.021196 0.093708 -0.062120
15.62882 4.86537 10.17108 -0.021196 -0.093708 -0.062120
5.12468 6.38261 2.75750 0.026317 -0.326330 0.195564
18.92513 0.82786 2.75750 0.026317 0.326330 0.195564
7.25826 6.68584 9.88601 0.142756 0.081171 0.062088
21.05871 0.52463 9.88601 0.142756 -0.081171 0.062088
7.47135 2.79251 7.23807 0.044450 -0.085418 -0.079719
21.27180 4.41796 7.23807 0.044450 0.085418 -0.079719
7.41128 7.15621 7.32685 -0.013692 0.057876 0.031363
21.21173 0.05426 7.32685 -0.013692 -0.057876 0.031363
4.75231 7.18395 5.92101 -0.042818 0.025338 -0.074996
18.55276 0.02652 5.92101 -0.042818 -0.025338 -0.074996
7.05032 3.50449 10.23024 0.175983 0.343112 -0.372999
20.85077 3.70598 10.23024 0.175983 -0.343112 -0.372999
5.10885 1.40160 8.36017 0.150814 -0.024133 -0.017759
18.90930 5.80887 8.36017 0.150814 0.024133 -0.017759
6.86672 1.35504 4.63344 -0.165967 -0.049706 -0.040607
20.66717 5.85543 4.63344 -0.165967 0.049706 -0.040607
9.34443 4.98691 8.70709 -0.010326 -0.014734 -0.153866
23.14488 2.22356 8.70709 -0.010326 0.014734 -0.153866
13.55374 7.00958 9.90410 0.077420 -0.050737 0.024663
27.35419 0.20089 9.90410 0.077420 0.050737 0.024663
26.74068 6.81396 2.47759 0.123768 -0.107846 -0.078154
12.94023 0.39651 2.47759 0.123768 0.107846 -0.078154
1.45235 3.14116 6.69127 -0.012658 -0.022824 0.024164
15.25280 4.06931 6.69127 -0.012658 0.022824 0.024164
26.56769 0.55072 3.68213 0.005935 0.088664 0.046509
12.76724 6.65975 3.68213 0.005935 -0.088664 0.046509
1.47685 4.14158 7.95158 0.102504 0.014788 -0.062770
15.27730 3.06889 7.95158 0.102504 -0.014788 -0.062770
27.16533 3.33133 3.94537 -0.045237 -0.137226 0.050790
13.36488 3.87914 3.94537 -0.045237 0.137226 0.050790
26.71398 3.86545 2.57081 -0.149986 -0.033263 -0.091077
12.91353 3.34502 2.57081 -0.149986 0.033263 -0.091077
9.49913 2.89346 3.15693 -0.003179 0.055950 -0.036410
23.29958 4.31701 3.15693 -0.003179 -0.055950 -0.036410
24.00035 5.19977 2.06448 -0.025416 0.117446 0.077309
10.19990 2.01070 2.06448 -0.025416 -0.117446 0.077309
26.68318 1.60045 6.32733 -0.012892 0.063110 -0.012291
12.88273 5.61002 6.32733 -0.012892 -0.063110 -0.012291
3.83691 2.52859 5.64617 -0.172422 -0.221880 0.194930
17.63736 4.68188 5.64617 -0.172422 0.221880 0.194930
4.64702 3.72361 6.32527 0.008293 -0.201607 0.122896
18.44747 3.48686 6.32527 0.008293 0.201607 0.122896
5.59007 2.93136 2.81133 0.302775 0.105834 0.039532
19.39052 4.27911 2.81133 0.302775 -0.105834 0.039532
4.90570 3.01978 4.30417 0.051867 0.084840 -0.182780
18.70615 4.19069 4.30417 0.051867 -0.084840 -0.182780
1.97862 4.14812 4.53508 0.025230 0.024123 0.100441
15.77907 3.06235 4.53508 0.025230 -0.024123 0.100441
7.35793 2.15687 4.34918 0.183151 0.169877 -0.026297
21.15838 5.05360 4.34918 0.183151 -0.169877 -0.026297
10.72641 3.16706 6.43387 -0.147117 0.061231 0.191222
24.52686 4.04341 6.43387 -0.147117 -0.061231 0.191222
10.57367 4.17982 5.16753 0.069052 -0.206742 0.112536
24.37412 3.03065 5.16753 0.069052 0.206742 0.112536
2.01173 6.88385 8.24641 0.049845 -0.071856 -0.039149
15.81218 0.32662 8.24641 0.049845 0.071856 -0.039149
10.04043 6.93164 4.81528 0.087401 -0.019335 0.067055
23.84088 0.27883 4.81528 0.087401 0.019335 0.067055
12.69055 3.25435 9.13523 -0.078583 -0.088134 -0.089630
26.49100 3.95612 9.13523 -0.078583 0.088134 -0.089630
1.85888 0.44395 6.87427 -0.047613 -0.006618 0.060122
15.65933 6.76652 6.87427 -0.047613 0.006618 0.060122
10.35422 0.39885 6.23584 -0.062669 -0.109899 0.062597
24.15467 6.81162 6.23584 -0.062669 0.109899 0.062597
12.66876 3.93297 10.54301 0.013738 0.015885 0.054951
26.46921 3.27750 10.54301 0.013738 -0.015885 0.054951
0.02029 6.46457 5.80320 0.003124 0.056415 0.036473
13.82074 0.74590 5.80320 0.003124 -0.056415 0.036473
12.03065 6.40313 7.45237 -0.063995 -0.006965 -0.085252
25.83110 0.80734 7.45237 -0.063995 0.006965 -0.085252
2.63108 2.87515 9.88869 0.026376 0.030308 -0.007042
16.43153 4.33532 9.88869 0.026376 -0.030308 -0.007042
12.93631 1.58964 6.84126 0.014459 -0.014174 0.069023
26.73676 5.62083 6.84126 0.014459 0.014174 0.069023
6.43629 6.07648 3.09954 0.023279 0.347058 0.117367
20.23674 1.13399 3.09954 0.023279 -0.347058 0.117367
6.48755 6.09682 10.01087 -0.120254 -0.074690 0.003296
20.28800 1.11365 10.01087 -0.120254 0.074690 0.003296
8.40503 2.52243 7.47496 -0.095490 0.034607 0.018045
22.20548 4.68804 7.47496 -0.095490 -0.034607 0.018045
4.98061 0.12487 2.64220 -0.034879 -0.134721 0.025033
18.78106 7.08560 2.64220 -0.034879 0.134721 0.025033
7.21554 0.15098 10.57888 0.021722 0.013948 -0.000798
21.01599 7.05949 10.57888 0.021722 -0.013948 -0.000798
7.56047 3.62160 6.71807 0.050667 0.153608 0.047082
21.36092 3.58887 6.71807 0.050667 -0.153608 0.047082
7.68907 6.31177 6.92278 -0.032469 0.053198 -0.023380
21.48952 0.89870 6.92278 -0.032469 -0.053198 -0.023380
4.56994 6.34727 6.45927 0.034809 -0.020388 -0.053084
18.37039 0.86320 6.45927 0.034809 0.020388 -0.053084
6.85312 2.59399 10.47277 -0.185941 -0.373946 0.038610
20.65357 4.61648 10.47277 -0.185941 0.373946 0.038610
7.38262 7.00896 8.32526 0.104073 -0.050618 0.118381
21.18307 0.20151 8.32526 0.104073 0.050618 0.118381
4.77958 6.93641 4.98204 0.098874 0.013692 -0.044367
18.58003 0.27406 4.98204 0.098874 -0.013692 -0.044367
7.28452 3.44573 9.27538 -0.007259 0.110731 0.376731
21.08497 3.76474 9.27538 -0.007259 -0.110731 0.376731
4.77448 0.57026 8.76903 -0.089937 -0.031084 0.101101
18.57493 6.64021 8.76903 -0.089937 0.031084 0.101101
7.34335 0.57066 4.28635 0.040804 -0.065538 0.017564
21.14380 6.63981 4.28635 0.040804 0.065538 0.017564
9.93050 4.20824 8.68507 -0.042320 -0.023336 -0.039639
23.73095 3.00223 8.68507 -0.042320 0.023336 -0.039639
1.89456 5.85398 4.51605 0.056938 0.036730 0.157901
15.69501 1.35649 4.51605 0.056938 -0.036730 0.157901
9.92605 5.77087 8.64834 -0.122767 0.020582 -0.037946
23.72650 1.43960 8.64834 -0.122767 -0.020582 -0.037946
4.67901 2.21123 8.73758 -0.059307 0.009632 0.063039
18.47946 4.99924 8.73758 -0.059307 -0.009632 0.063039
12.87275 6.89697 10.58612 -0.122185 -0.040092 -0.020693
26.67320 0.31350 10.58612 -0.122185 0.040092 -0.020693
13.22751 0.57776 9.36861 -0.040835 0.087831 -0.068468
27.02796 6.63271 9.36861 -0.040835 -0.087831 -0.068468
15.75903 5.14705 11.08505 0.043134 0.095889 0.037611
1.95858 2.06342 11.08505 0.043134 -0.095889 0.037611
11.69911 1.81430 4.46382 0.086203 0.034546 -0.099240
25.49956 5.39617 4.46382 0.086203 -0.034546 -0.099240
3.93254 4.98989 3.16969 0.218528 -0.045985 -0.025215
17.73299 2.22058 3.16969 0.218528 0.045985 -0.025215
6.13818 1.34608 6.64531 0.046505 -0.123909 -0.028429
19.93863 5.86439 6.64531 0.046505 0.123909 -0.028429
14.22790 5.41041 8.72747 -0.017033 -0.023345 0.044710
0.42745 1.80006 8.72747 -0.017033 0.023345 0.044710
-----------------------------------------------------------------------------------
total drift: -0.000241 0.000000 -0.000050
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1008.3684778679 eV
energy without entropy= -1008.3684778679 energy(sigma->0) = -1008.36847787
d Force = 0.9088496E-01[ 0.746E-01, 0.107E+00] d Energy = 0.9092902E-01-0.441E-04
d Force =-0.7517790E+01[-0.719E+01,-0.784E+01] d Ewald =-0.7517097E+01-0.693E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.090929 1 .order -0.090885 -0.107216 -0.074554
(g-gl).g = 0.595E+00 g.g = 0.565E+00 gl.gl = 0.520E+00
g(Force) = 0.565E+00 g(Stress)= 0.000E+00 ortho = 0.566E-02
gamma = 1.14457
trial = 0.18766
opt step = 0.61601 (harmonic = 0.61601) maximal distance =0.04818478
next E = -1008.453525 (d E = -0.17598)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.8105955E-01 (-0.8164324E+01)
number of electron 639.9999997 magnetization
augmentation part 48.7138421 magnetization
free energy = -0.998963339838E+03 energy without entropy= -0.998963339838E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1522754E+00 (-0.1716790E+00)
number of electron 639.9999997 magnetization
augmentation part 48.7469566 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9310
0.9310
free energy = -0.999115615202E+03 energy without entropy= -0.999115615202E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.9959081E-02 (-0.3045744E-02)
number of electron 639.9999997 magnetization
augmentation part 48.7297758 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4699
1.0134 1.9264
free energy = -0.999105656121E+03 energy without entropy= -0.999105656121E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.3395971E-02 (-0.2051162E-02)
number of electron 639.9999997 magnetization
augmentation part 48.7194385 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3908
2.2494 0.9615 0.9615
free energy = -0.999102260150E+03 energy without entropy= -0.999102260150E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1365629E-03 (-0.4543332E-03)
number of electron 639.9999997 magnetization
augmentation part 48.7234517 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3302
2.4140 1.0349 1.0349 0.8368
free energy = -0.999102396713E+03 energy without entropy= -0.999102396713E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.9826904E-04 (-0.9625989E-04)
number of electron 639.9999997 magnetization
augmentation part 48.7244300 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3593
2.4707 1.0889 1.0889 1.0740 1.0740
free energy = -0.999102494982E+03 energy without entropy= -0.999102494982E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1209561E-03 (-0.1014442E-04)
number of electron 639.9999997 magnetization
augmentation part 48.7255131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4151
2.6900 1.8322 1.0946 0.8659 1.0040 1.0040
free energy = -0.999102615938E+03 energy without entropy= -0.999102615938E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1676124E-03 (-0.6997443E-05)
number of electron 639.9999997 magnetization
augmentation part 48.7255525 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3666
2.5138 1.7665 1.3998 1.0055 1.0055 0.9374 0.9374
free energy = -0.999102783550E+03 energy without entropy= -0.999102783550E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.9094023E-04 (-0.4753543E-05)
number of electron 639.9999997 magnetization
augmentation part 48.7255501 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2793
2.5072 1.9056 0.9938 0.9938 1.1000 1.1000 0.9709 0.6634
free energy = -0.999102874491E+03 energy without entropy= -0.999102874491E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.7589728E-04 (-0.2435584E-06)
number of electron 639.9999997 magnetization
augmentation part 48.7255552 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4714
2.7999 2.7999 1.4849 1.4849 0.9778 0.9778 0.9358 0.9358 0.8456
free energy = -0.999102950388E+03 energy without entropy= -0.999102950388E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1787041E-03 (-0.2984015E-05)
number of electron 639.9999997 magnetization
augmentation part 48.7256395 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4542
3.4518 2.5697 1.4883 1.4883 0.9414 0.9414 0.9035 0.9035 0.9268 0.9268
free energy = -0.999103129092E+03 energy without entropy= -0.999103129092E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.4144809E-04 (-0.1475326E-05)
number of electron 639.9999997 magnetization
augmentation part 48.7255233 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4648
4.0486 2.5616 1.5316 1.5316 0.9522 0.9522 1.0460 1.0460 0.9215 0.9215
0.6000
free energy = -0.999103170540E+03 energy without entropy= -0.999103170540E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.4022878E-04 (-0.1383552E-06)
number of electron 639.9999997 magnetization
augmentation part 48.7256078 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5133
4.6920 2.5656 1.7027 1.3831 1.3831 1.0463 0.9054 0.9054 0.9243 0.9243
0.8638 0.8638
free energy = -0.999103210769E+03 energy without entropy= -0.999103210769E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.2975726E-04 (-0.8500684E-07)
number of electron 639.9999997 magnetization
augmentation part 48.7256055 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5782
5.3925 2.6621 2.0584 1.4646 1.4646 0.9641 0.9641 1.0703 1.0703 0.9074
0.9074 0.7957 0.7957
free energy = -0.999103240526E+03 energy without entropy= -0.999103240526E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.2076809E-04 ( 0.3744774E-07)
number of electron 639.9999997 magnetization
augmentation part 48.7256269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5747
5.7643 2.6834 2.1145 1.5196 1.5196 1.1641 1.1641 0.9650 0.9650 0.9708
0.8907 0.8907 0.7172 0.7172
free energy = -0.999103261294E+03 energy without entropy= -0.999103261294E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.8410003E-05 ( 0.1144051E-06)
number of electron 639.9999997 magnetization
augmentation part 48.7256269 magnetization
free energy = -0.999103269704E+03 energy without entropy= -0.999103269704E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.3065 2 -99.3065 3 -98.7702 4 -98.7702 5 -97.9332
6 -97.9332 7 -98.0276 8 -98.0276 9 -78.6004 10 -78.6004
11 -78.7342 12 -78.7342 13 -78.8120 14 -78.8120 15 -78.9615
16 -78.9615 17 -79.3953 18 -79.3953 19 -78.1323 20 -78.1323
21 -79.2533 22 -79.2533 23 -79.6354 24 -79.6354 25 -79.5102
26 -79.5102 27 -80.0436 28 -80.0436 29 -79.8047 30 -79.8047
31 -77.4438 32 -77.4438 33 -79.6208 34 -79.6208 35 -77.7489
36 -77.7489 37 -78.0727 38 -78.0727 39 -77.1870 40 -77.1870
41 -77.9389 42 -77.9389 43 -78.5226 44 -78.5226 45 -77.8344
46 -77.8344 47 -77.5947 48 -77.5947 49 -78.5092 50 -78.5092
51 -77.7351 52 -77.7351 53 -77.6657 54 -77.6657 55 -78.4944
56 -78.4944 57 -77.9232 58 -77.9232 59 -78.4719 60 -78.4719
61 -78.4998 62 -78.4998 63 -78.5509 64 -78.5509 65 -78.2573
66 -78.2573 67 -78.5605 68 -78.5605 69 -79.0054 70 -79.0054
71 -77.7853 72 -77.7853 73 -78.4467 74 -78.4467 75 -77.8509
76 -77.8509 77 -78.7476 78 -78.7476 79 -76.8449 80 -76.8449
81 -78.0874 82 -78.0874 83 -79.3074 84 -79.3074 85 -76.5104
86 -76.5104 87 -78.7095 88 -78.7095 89 -43.5352 90 -43.5352
91 -42.0084 92 -42.0084 93 -42.4029 94 -42.4029 95 -41.2629
96 -41.2629 97 -42.2817 98 -42.2817 99 -43.4515 100 -43.4515
101 -42.8947 102 -42.8947 103 -43.7202 104 -43.7202 105 -42.2225
106 -42.2225 107 -42.7374 108 -42.7374 109 -41.7096 110 -41.7096
111 -43.9528 112 -43.9528 113 -42.1599 114 -42.1599 115 -42.8938
116 -42.8938 117 -42.8519 118 -42.8519 119 -41.6443 120 -41.6443
121 -42.1616 122 -42.1616 123 -41.1347 124 -41.1347 125 -42.1479
126 -42.1479 127 -41.5250 128 -41.5250 129 -41.6917 130 -41.6917
131 -41.5169 132 -41.5169 133 -42.6944 134 -42.6944 135 -42.3067
136 -42.3067 137 -41.4264 138 -41.4264 139 -41.5521 140 -41.5521
141 -41.6379 142 -41.6379 143 -41.7215 144 -41.7215 145 -41.3540
146 -41.3540 147 -41.5412 148 -41.5412 149 -43.4449 150 -43.4449
151 -41.9854 152 -41.9854 153 -42.0452 154 -42.0452 155 -41.6931
156 -41.6931 157 -41.6280 158 -41.6280 159 -41.0664 160 -41.0664
161 -40.7438 162 -40.7438 163 -43.0136 164 -43.0136 165 -40.6133
166 -40.6133 167 -41.6059 168 -41.6059 169 -42.9311 170 -42.9311
171 -40.5270 172 -40.5270 173 -42.6606 174 -42.6606 175 -40.4044
176 -40.4044 177 -41.3733 178 -41.3733 179 -42.7753 180 -42.7753
181 -41.7832 182 -41.7832 183 -42.7142 184 -42.7142 185 -42.7349
186 -42.7349 187 -44.8762 188 -44.8762 189 -42.3968 190 -42.3968
191 -42.0995 192 -42.0995
E-fermi : -2.9810 XC(G=0): -3.5793 alpha+bet : -2.5444
Fermi energy: -2.9809708645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.6940 2.00000
2 -27.6940 2.00000
3 -27.0232 2.00000
4 -27.0232 2.00000
5 -26.3078 2.00000
6 -26.3078 2.00000
7 -26.2633 2.00000
8 -26.2633 2.00000
9 -24.6652 2.00000
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11 -24.3229 2.00000
12 -24.3227 2.00000
13 -24.2611 2.00000
14 -24.2608 2.00000
15 -24.1139 2.00000
16 -24.1138 2.00000
17 -24.0591 2.00000
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19 -23.9387 2.00000
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23 -23.8327 2.00000
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250 -5.9583 2.00000
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260 -5.7640 2.00000
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262 -5.7260 2.00000
263 -5.6950 2.00000
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265 -5.6527 2.00000
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281 -5.2175 2.00000
282 -5.2147 2.00000
283 -5.1418 2.00000
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285 -5.1335 2.00000
286 -5.1312 2.00000
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288 -5.0657 2.00000
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310 -3.9977 2.00000
311 -3.9678 2.00000
312 -3.9665 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
43.516 49.982 0.011 -0.014 -0.006 0.014 -0.019 -0.008
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102340
Edisp (eV): -9.34817
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 136788.59767139010.55707************ -0.00000 0.00000 -428.81456
Hartree147732.55944148439.83392************ -0.00000 -0.00000 26.87322
E(xc) -2947.35598 -2937.75521 -2939.90326 0.00000 0.00000 -1.71754
Local ************************279453.89819 0.00000 -0.00000 257.14622
n-local -1700.51808 -1695.00576 -1687.17967 0.00000 -0.00000 -8.24846
augment 443.48823 416.09435 416.91364 0.00000 -0.00000 9.77565
Kinetic 12538.07036 12121.35487 12131.91307 -0.00000 0.00000 143.73475
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.77329 -12.85486 -9.86350 0.00000 0.00000 -0.24962
-------------------------------------------------------------------------------------
Total -5.17557 -4.91932 -9.75117 0.00000 0.00000 -1.50034
in kB -1.81157 -1.72187 -3.41313 0.00000 0.00000 -0.52515
external pressure = -2.32 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.437E+02 -.820E+01 -.556E+03 -.461E+02 0.758E+01 0.561E+03 0.234E+01 0.546E+00 -.448E+01 0.389E-03 0.659E-05 -.209E-03
0.437E+02 0.820E+01 -.556E+03 -.461E+02 -.758E+01 0.561E+03 0.234E+01 -.546E+00 -.448E+01 0.389E-03 -.659E-05 -.209E-03
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-----------------------------------------------------------------------------------------------
0.254E+02 -.102E-09 0.854E+02 0.000E+00 -.236E-12 -.421E-11 -.254E+02 0.000E+00 -.854E+02 0.614E-04 0.973E-14 -.348E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.17985 4.96558 4.21165 -0.197902 0.065822 -0.252374
21.98030 2.24489 4.21165 -0.197902 -0.065822 -0.252374
1.41131 1.40690 4.31152 0.119375 -0.098697 -0.033451
15.21176 5.80357 4.31152 0.119375 0.098697 -0.033451
10.87560 1.39281 8.56691 -0.085027 -0.070442 0.329060
24.67605 5.81766 8.56691 -0.085027 0.070442 0.329060
3.82293 4.99726 8.64849 -0.174717 -0.021806 0.260778
17.62338 2.21321 8.64849 -0.174717 0.021806 0.260778
2.13149 2.53455 5.03087 -0.085843 -0.190722 -0.036423
15.93194 4.67592 5.03087 -0.085843 0.190722 -0.036423
7.58897 4.99116 5.54881 -0.159899 -0.125790 -0.048936
21.38942 2.21931 5.54881 -0.159899 0.125790 -0.048936
9.61121 5.29758 4.18611 0.011055 -0.010884 0.041195
23.41166 1.91289 4.18611 0.011055 0.010884 0.041195
7.89590 3.68665 3.49707 0.132606 -0.083602 0.080381
21.69635 3.52382 3.49707 0.132606 0.083602 0.080381
26.12886 6.99772 3.20386 -0.010537 -0.169700 -0.102835
12.32841 0.21275 3.20386 -0.010537 0.169700 -0.102835
1.00927 3.35020 7.53753 -0.107799 -0.039647 -0.013404
14.80972 3.86027 7.53753 -0.107799 0.039647 -0.013404
26.90778 4.17073 3.46585 0.092063 0.124498 -0.158636
13.10733 3.03974 3.46585 0.092063 -0.124498 -0.158636
10.35422 2.45834 2.91389 -0.020657 -0.196304 -0.362246
24.15467 4.75213 2.91389 -0.020657 0.196304 -0.362246
4.76025 2.85091 5.74872 -0.157173 0.485735 0.338541
18.56070 4.35956 5.74872 -0.157173 -0.485735 0.338541
4.79098 3.23086 3.27181 0.493081 -0.107924 0.102479
18.59143 3.97961 3.27181 0.493081 0.107924 0.102479
2.33293 5.01457 4.20009 0.349831 0.046887 -0.556570
16.13338 2.19590 4.20009 0.349831 -0.046887 -0.556570
4.56013 6.04549 9.37051 -0.084888 -0.140395 -0.147367
18.36058 1.16498 9.37051 -0.084888 0.140395 -0.147367
7.52732 6.11487 3.36557 -0.238550 0.120756 -0.161604
21.32777 1.09560 3.36557 -0.238550 -0.120756 -0.161604
10.11060 2.44333 7.81417 0.046281 0.016626 0.125681
23.91105 4.76714 7.81417 0.046281 -0.016626 0.125681
1.89165 1.24699 2.93552 -0.176212 0.041856 0.338183
15.69210 5.96348 2.93552 -0.176212 -0.041856 0.338183
10.49697 1.28459 9.96973 0.202910 0.021003 -0.556495
24.29742 5.92588 9.96973 0.202910 -0.021003 -0.556495
4.32508 4.93702 7.20681 0.064143 -0.117416 -0.102698
18.12553 2.27345 7.20681 0.064143 0.117416 -0.102698
27.53586 1.74769 4.37556 0.028596 -0.019625 -0.055193
13.73541 5.46278 4.37556 0.028596 0.019625 -0.055193
12.36550 1.75206 8.43735 -0.021253 0.035608 0.027284
26.16595 5.45841 8.43735 -0.021253 -0.035608 0.027284
2.35453 5.33209 8.62460 0.210555 -0.037990 -0.063632
16.15498 1.87838 8.62460 0.210555 0.037990 -0.063632
1.61070 0.13745 5.10478 -0.104127 0.175284 -0.082865
15.41115 7.07302 5.10478 -0.104127 -0.175284 -0.082865
10.69281 0.09772 7.81050 0.087827 -0.018453 0.081860
24.49326 7.11275 7.81050 0.087827 0.018453 0.081860
3.97306 3.64560 9.25857 -0.028545 0.163512 -0.100300
17.77351 3.56487 9.25857 -0.028545 -0.163512 -0.100300
11.08850 3.42298 5.53761 0.106776 -0.035725 0.052969
24.88895 3.78749 5.53761 0.106776 0.035725 0.052969
1.79898 0.56668 7.85055 0.023384 0.120232 -0.013441
15.59943 6.64379 7.85055 0.023384 -0.120232 -0.013441
10.30549 0.57098 5.24043 -0.060231 0.031495 -0.128464
24.10594 6.63949 5.24043 -0.060231 -0.031495 -0.128464
12.82237 4.12546 9.60743 -0.004564 0.112484 0.077185
26.62282 3.08501 9.60743 -0.004564 -0.112484 0.077185
26.94865 5.75510 5.87003 0.017627 -0.000714 -0.134598
13.14820 1.45537 5.87003 0.017627 0.000714 -0.134598
12.86149 5.87492 7.26398 -0.097389 0.109018 0.082151
26.66194 1.33555 7.26398 -0.097389 -0.109018 0.082151
1.82443 2.35511 10.16937 0.000202 -0.096483 0.452200
15.62488 4.85536 10.16937 0.000202 0.096483 0.452200
5.12286 6.36931 2.77088 0.256320 -0.146221 0.199194
18.92331 0.84116 2.77088 0.256320 0.146221 0.199194
7.26552 6.68397 9.89136 0.207869 0.150405 0.037690
21.06597 0.52650 9.89136 0.207869 -0.150405 0.037690
7.47562 2.79161 7.23768 0.108924 -0.127802 -0.068820
21.27607 4.41886 7.23768 0.108924 0.127802 -0.068820
7.41266 7.15843 7.32724 -0.013466 0.095306 0.035394
21.21311 0.05204 7.32724 -0.013466 -0.095306 0.035394
4.75504 7.18451 5.92011 -0.042311 0.072128 -0.001618
18.55549 0.02596 5.92011 -0.042311 -0.072128 -0.001618
7.04163 3.50902 10.23741 0.019433 -0.424727 -0.170330
20.84208 3.70145 10.23741 0.019433 0.424727 -0.170330
5.11730 1.39995 8.36809 0.142283 0.103671 -0.027616
18.91775 5.81052 8.36809 0.142283 -0.103671 -0.027616
6.86530 1.35556 4.63894 -0.120755 -0.021072 -0.068992
20.66575 5.85491 4.63894 -0.120755 0.021072 -0.068992
9.33596 4.98398 8.68193 0.090117 0.018299 -0.160228
23.13641 2.22649 8.68193 0.090117 -0.018299 -0.160228
13.54871 7.01062 9.90686 0.084971 -0.094265 0.047894
27.34916 0.19985 9.90686 0.084971 0.094265 0.047894
26.75149 6.80382 2.48294 0.019395 -0.055944 0.064723
12.95104 0.40665 2.48294 0.019395 0.055944 0.064723
1.45045 3.13328 6.69032 -0.006903 -0.025779 -0.015516
15.25090 4.07719 6.69032 -0.006903 0.025779 -0.015516
26.56535 0.55215 3.68162 0.036717 0.115718 0.052514
12.76490 6.65832 3.68162 0.036717 -0.115718 0.052514
1.47674 4.13739 7.94264 0.120110 0.072383 -0.025502
15.27719 3.07308 7.94264 0.120110 -0.072383 -0.025502
27.16582 3.32899 3.94160 -0.039693 -0.119197 0.033533
13.36537 3.88148 3.94160 -0.039693 0.119197 0.033533
26.69394 3.86322 2.57082 -0.121201 -0.008614 0.007484
12.89349 3.34725 2.57082 -0.121201 0.008614 0.007484
9.50069 2.89824 3.15475 -0.040193 0.085485 -0.024406
23.30114 4.31223 3.15475 -0.040193 -0.085485 -0.024406
23.98902 5.21478 2.07193 0.031548 -0.002032 0.297640
10.18857 1.99569 2.07193 0.031548 0.002032 0.297640
26.68389 1.60901 6.33072 0.001780 0.079291 -0.036343
12.88344 5.60146 6.33072 0.001780 -0.079291 -0.036343
3.82347 2.51779 5.66243 -0.006621 -0.153065 0.150856
17.62392 4.69268 5.66243 -0.006621 0.153065 0.150856
4.65063 3.71646 6.34436 -0.005179 -0.377977 -0.076379
18.45108 3.49401 6.34436 -0.005179 0.377977 -0.076379
5.62358 2.95729 2.82964 -0.251265 0.297034 0.306305
19.42403 4.25318 2.82964 -0.251265 -0.297034 0.306305
4.91011 3.00793 4.32243 -0.058019 0.130503 -0.331425
18.71056 4.20254 4.32243 -0.058019 -0.130503 -0.331425
1.96726 4.14853 4.52687 -0.100065 -0.085687 0.223511
15.76771 3.06194 4.52687 -0.100065 0.085687 0.223511
7.35427 2.15683 4.34685 0.160687 0.138253 -0.020084
21.15472 5.05364 4.34685 0.160687 -0.138253 -0.020084
10.72433 3.16850 6.43303 -0.076864 0.081446 0.074233
24.52478 4.04197 6.43303 -0.076864 -0.081446 0.074233
10.57441 4.17644 5.16726 -0.015793 -0.072390 0.033130
24.37486 3.03403 5.16726 -0.015793 0.072390 0.033130
2.01084 6.88253 8.23897 0.061786 -0.111477 0.000354
15.81129 0.32794 8.23897 0.061786 0.111477 0.000354
10.04153 6.93755 4.80825 0.079095 -0.048181 0.058997
23.84198 0.27292 4.80825 0.079095 0.048181 0.058997
12.69419 3.25461 9.13446 -0.090346 -0.125645 -0.096407
26.49464 3.95586 9.13446 -0.090346 0.125645 -0.096407
1.85533 0.45196 6.87521 -0.058471 -0.008918 0.068966
15.65578 6.75851 6.87521 -0.058471 0.008918 0.068966
10.35819 0.39933 6.22856 -0.069326 -0.101459 0.046707
24.15864 6.81114 6.22856 -0.069326 0.101459 0.046707
12.66491 3.93303 10.54422 0.025936 0.015991 -0.021492
26.46536 3.27744 10.54422 0.025936 -0.015991 -0.021492
0.01316 6.47165 5.80571 -0.023489 0.006475 0.023781
13.81361 0.73882 5.80571 -0.023489 -0.006475 0.023781
12.03325 6.40429 7.45001 0.027368 -0.069678 -0.091332
25.83370 0.80618 7.45001 0.027368 0.069678 -0.091332
2.62791 2.87755 9.88363 0.081382 0.075266 -0.036989
16.42836 4.33292 9.88363 0.081382 -0.075266 -0.036989
12.93556 1.59525 6.83663 0.016585 -0.010070 0.079689
26.73601 5.61522 6.83663 0.016585 0.010070 0.079689
6.45209 6.08865 3.09939 0.133657 0.278557 0.113989
20.25254 1.12182 3.09939 0.133657 -0.278557 0.113989
6.49158 6.10165 10.01280 -0.186851 -0.125810 0.021953
20.29203 1.10882 10.01280 -0.186851 0.125810 0.021953
8.41130 2.51694 7.47253 -0.184818 0.091596 -0.007252
22.21175 4.69353 7.47253 -0.184818 -0.091596 -0.007252
4.97601 0.11017 2.65141 -0.050452 -0.094564 0.009439
18.77646 7.10030 2.65141 -0.050452 0.094564 0.009439
7.21984 0.15529 10.57845 0.019992 0.001565 -0.005522
21.02029 7.05518 10.57845 0.019992 -0.001565 -0.005522
7.56121 3.62075 6.71845 0.068380 0.163658 0.055199
21.36166 3.58972 6.71845 0.068380 -0.163658 0.055199
7.68913 6.31350 6.92631 -0.014709 0.010291 -0.034442
21.48958 0.89697 6.92631 -0.014709 -0.010291 -0.034442
4.57342 6.34863 6.45656 0.023927 -0.062711 -0.023605
18.37387 0.86184 6.45656 0.023927 0.062711 -0.023605
6.83702 2.57913 10.46820 -0.011108 0.421973 -0.189755
20.63747 4.63134 10.46820 -0.011108 -0.421973 -0.189755
7.38219 7.01637 8.32484 0.117689 -0.084741 0.163430
21.18264 0.19410 8.32484 0.117689 0.084741 0.163430
4.79107 6.93455 4.98400 0.104169 0.002304 -0.145865
18.59152 0.27592 4.98400 0.104169 -0.002304 -0.145865
7.29414 3.45993 9.28604 -0.018614 0.090089 0.397863
21.09459 3.75054 9.28604 -0.018614 -0.090089 0.397863
4.76911 0.57167 8.76687 -0.113091 -0.091475 0.131340
18.56956 6.63880 8.76687 -0.113091 0.091475 0.131340
7.33704 0.57212 4.28385 0.063672 -0.081451 0.017369
21.13749 6.63835 4.28385 0.063672 0.081451 0.017369
9.93038 4.20996 8.68660 -0.086734 0.010577 -0.043889
23.73083 3.00051 8.68660 -0.086734 -0.010577 -0.043889
1.89015 5.85875 4.50940 -0.096084 0.123766 0.283137
15.69060 1.35172 4.50940 -0.096084 -0.123766 0.283137
9.91680 5.77242 8.64559 -0.187585 -0.042674 -0.035730
23.71725 1.43805 8.64559 -0.187585 0.042674 -0.035730
4.67471 2.21206 8.73072 -0.016574 -0.052302 0.045201
18.47516 4.99841 8.73072 -0.016574 0.052302 0.045201
12.85328 6.89810 10.57509 -0.110422 -0.022376 -0.039845
26.65373 0.31237 10.57509 -0.110422 0.022376 -0.039845
13.23437 0.57806 9.36478 -0.057074 0.104611 -0.062023
27.03482 6.63241 9.36478 -0.057074 -0.104611 -0.062023
15.77275 5.15373 11.08597 -0.042171 -0.044121 -0.425608
1.97230 2.05674 11.08597 -0.042171 0.044121 -0.425608
11.70117 1.81674 4.46248 0.115936 0.051227 -0.121293
25.50162 5.39373 4.46248 0.115936 -0.051227 -0.121293
3.94803 4.98544 3.19322 -0.091171 -0.179271 0.098432
17.74848 2.22503 3.19322 -0.091171 0.179271 0.098432
6.14107 1.34366 6.64858 0.010057 -0.097005 -0.056046
19.94152 5.86681 6.64858 0.010057 0.097005 -0.056046
14.22448 5.41057 8.73338 0.006636 -0.024663 0.005990
0.42403 1.79990 8.73338 0.006636 0.024663 0.005990
-----------------------------------------------------------------------------------
total drift: -0.001301 -0.000000 0.001427
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1008.4514419190 eV
energy without entropy= -1008.4514419190 energy(sigma->0) = -1008.45144192
d Force = 0.8233842E-01[-0.550E-02, 0.170E+00] d Energy = 0.8296405E-01-0.626E-03
d Force =-0.1475186E+02[-0.131E+02,-0.164E+02] d Ewald =-0.1474274E+02-0.912E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.4768800E-01 (-0.2796602E+01)
number of electron 640.0000011 magnetization
augmentation part 48.7076295 magnetization
free energy = -0.999150949294E+03 energy without entropy= -0.999150949294E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.5159854E-01 (-0.5733531E-01)
number of electron 640.0000011 magnetization
augmentation part 48.7144260 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9708
0.9708
free energy = -0.999202547839E+03 energy without entropy= -0.999202547839E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.3341495E-02 (-0.1018577E-02)
number of electron 640.0000011 magnetization
augmentation part 48.7114207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4112
1.0435 1.7788
free energy = -0.999199206344E+03 energy without entropy= -0.999199206344E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1071656E-02 (-0.6141794E-03)
number of electron 640.0000011 magnetization
augmentation part 48.7101819 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3884
2.1850 0.9900 0.9900
free energy = -0.999198134688E+03 energy without entropy= -0.999198134688E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4172917E-04 (-0.1327297E-03)
number of electron 640.0000011 magnetization
augmentation part 48.7104399 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3471
2.4063 1.0720 1.0720 0.8381
free energy = -0.999198176417E+03 energy without entropy= -0.999198176417E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.4840393E-04 (-0.2681980E-04)
number of electron 640.0000011 magnetization
augmentation part 48.7105171 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3650
2.5202 1.1282 1.1282 1.0243 1.0243
free energy = -0.999198224821E+03 energy without entropy= -0.999198224821E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4748326E-04 (-0.2349828E-05)
number of electron 640.0000011 magnetization
augmentation part 48.7108321 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4424
2.7636 1.8969 1.0846 0.9008 1.0043 1.0043
free energy = -0.999198272304E+03 energy without entropy= -0.999198272304E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.6505649E-04 (-0.1986268E-05)
number of electron 640.0000011 magnetization
augmentation part 48.7107936 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3568
2.6265 1.9063 1.0003 1.0003 1.1474 0.9085 0.9085
free energy = -0.999198337360E+03 energy without entropy= -0.999198337360E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.2634524E-04 (-0.1189483E-05)
number of electron 640.0000011 magnetization
augmentation part 48.7107642 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2725
2.6536 2.0169 0.9734 0.9734 0.9810 0.9868 0.9868 0.6083
free energy = -0.999198363706E+03 energy without entropy= -0.999198363706E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.2566299E-04 (-0.3440137E-07)
number of electron 640.0000011 magnetization
augmentation part 48.7107951 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4591
3.0182 2.4941 1.6131 1.3462 0.9964 0.9964 0.9268 0.9268 0.8138
free energy = -0.999198389369E+03 energy without entropy= -0.999198389369E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.5874790E-04 (-0.7064328E-06)
number of electron 640.0000011 magnetization
augmentation part 48.7108545 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5071
3.7265 2.5526 1.7777 1.2622 0.9756 0.9756 1.0240 1.0240 0.8766 0.8766
free energy = -0.999198448117E+03 energy without entropy= -0.999198448117E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1907210E-04 (-0.6238148E-06)
number of electron 640.0000011 magnetization
augmentation part 48.7108092 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4618
3.9475 2.5568 1.8267 1.0112 1.0112 1.1748 1.1028 1.1028 0.8853 0.8853
0.5749
free energy = -0.999198467189E+03 energy without entropy= -0.999198467189E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.6608447E-05 (-0.7390622E-07)
number of electron 640.0000011 magnetization
augmentation part 48.7108092 magnetization
free energy = -0.999198473797E+03 energy without entropy= -0.999198473797E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.3205 2 -99.3205 3 -98.7662 4 -98.7662 5 -97.9516
6 -97.9516 7 -98.0517 8 -98.0517 9 -78.5987 10 -78.5987
11 -78.7471 12 -78.7471 13 -78.8127 14 -78.8127 15 -78.9902
16 -78.9902 17 -79.3771 18 -79.3771 19 -78.1457 20 -78.1457
21 -79.2219 22 -79.2219 23 -79.6307 24 -79.6307 25 -79.4853
26 -79.4853 27 -80.0133 28 -80.0133 29 -79.7666 30 -79.7666
31 -77.5017 32 -77.5017 33 -79.6283 34 -79.6283 35 -77.7548
36 -77.7548 37 -78.0838 38 -78.0838 39 -77.2374 40 -77.2374
41 -77.8909 42 -77.8909 43 -78.4964 44 -78.4964 45 -77.8470
46 -77.8470 47 -77.6295 48 -77.6295 49 -78.5233 50 -78.5233
51 -77.7435 52 -77.7435 53 -77.7216 54 -77.7216 55 -78.4881
56 -78.4881 57 -77.9357 58 -77.9357 59 -78.4840 60 -78.4840
61 -78.5130 62 -78.5130 63 -78.5413 64 -78.5413 65 -78.2628
66 -78.2628 67 -78.5834 68 -78.5834 69 -78.9949 70 -78.9949
71 -77.8183 72 -77.8183 73 -78.4547 74 -78.4547 75 -77.8771
76 -77.8771 77 -78.7431 78 -78.7431 79 -76.8808 80 -76.8808
81 -78.1109 82 -78.1109 83 -79.3142 84 -79.3142 85 -76.5489
86 -76.5489 87 -78.7163 88 -78.7163 89 -43.5069 90 -43.5069
91 -42.0125 92 -42.0125 93 -42.3555 94 -42.3555 95 -41.2733
96 -41.2733 97 -42.2111 98 -42.2111 99 -43.4115 100 -43.4115
101 -42.8783 102 -42.8783 103 -43.7591 104 -43.7591 105 -42.2014
106 -42.2014 107 -42.6768 108 -42.6768 109 -41.7009 110 -41.7009
111 -43.9231 112 -43.9231 113 -42.1271 114 -42.1271 115 -42.8380
116 -42.8380 117 -42.8277 118 -42.8277 119 -41.6192 120 -41.6192
121 -42.1674 122 -42.1674 123 -41.1298 124 -41.1298 125 -42.1738
126 -42.1738 127 -41.5098 128 -41.5098 129 -41.7095 130 -41.7095
131 -41.5042 132 -41.5042 133 -42.7095 134 -42.7095 135 -42.2918
136 -42.2918 137 -41.4426 138 -41.4426 139 -41.5622 140 -41.5622
141 -41.6116 142 -41.6116 143 -41.7256 144 -41.7256 145 -41.3387
146 -41.3387 147 -41.5724 148 -41.5724 149 -43.4172 150 -43.4172
151 -42.0313 152 -42.0313 153 -42.0388 154 -42.0388 155 -41.7123
156 -41.7123 157 -41.6131 158 -41.6131 159 -41.0960 160 -41.0960
161 -40.7648 162 -40.7648 163 -42.9971 164 -42.9971 165 -40.7160
166 -40.7160 167 -41.6043 168 -41.6043 169 -42.9309 170 -42.9309
171 -40.5635 172 -40.5635 173 -42.6100 174 -42.6100 175 -40.4510
176 -40.4510 177 -41.3926 178 -41.3926 179 -42.7650 180 -42.7650
181 -41.7655 182 -41.7655 183 -42.7840 184 -42.7840 185 -42.7216
186 -42.7216 187 -44.8307 188 -44.8307 189 -42.3975 190 -42.3975
191 -42.1138 192 -42.1138
E-fermi : -2.9656 XC(G=0): -3.5664 alpha+bet : -2.5444
Fermi energy: -2.9656401332
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.6841 2.00000
2 -27.6841 2.00000
3 -27.0333 2.00000
4 -27.0333 2.00000
5 -26.3401 2.00000
6 -26.3401 2.00000
7 -26.2873 2.00000
8 -26.2873 2.00000
9 -24.6371 2.00000
10 -24.6371 2.00000
11 -24.3271 2.00000
12 -24.3269 2.00000
13 -24.2051 2.00000
14 -24.2049 2.00000
15 -24.0830 2.00000
16 -24.0830 2.00000
17 -24.0518 2.00000
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19 -23.9034 2.00000
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21 -23.8925 2.00000
22 -23.8923 2.00000
23 -23.8085 2.00000
24 -23.8078 2.00000
25 -23.6359 2.00000
26 -23.6359 2.00000
27 -23.5192 2.00000
28 -23.5192 2.00000
29 -23.4464 2.00000
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33 -23.2446 2.00000
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35 -23.2347 2.00000
36 -23.2341 2.00000
37 -23.1612 2.00000
38 -23.1602 2.00000
39 -23.1201 2.00000
40 -23.1196 2.00000
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44 -23.0294 2.00000
45 -23.0189 2.00000
46 -23.0127 2.00000
47 -22.9482 2.00000
48 -22.9473 2.00000
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52 -22.8955 2.00000
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63 -22.3204 2.00000
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103 -11.6183 2.00000
104 -11.6054 2.00000
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109 -11.3742 2.00000
110 -11.3715 2.00000
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114 -11.2639 2.00000
115 -11.2039 2.00000
116 -11.1948 2.00000
117 -11.1602 2.00000
118 -11.1477 2.00000
119 -11.1310 2.00000
120 -11.1147 2.00000
121 -11.0483 2.00000
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125 -10.8691 2.00000
126 -10.8586 2.00000
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144 -9.9652 2.00000
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148 -9.7226 2.00000
149 -9.6741 2.00000
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159 -9.2324 2.00000
160 -9.2271 2.00000
161 -9.2032 2.00000
162 -9.1945 2.00000
163 -9.1705 2.00000
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165 -9.0719 2.00000
166 -9.0579 2.00000
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200 -7.5336 2.00000
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208 -7.2227 2.00000
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210 -7.0703 2.00000
211 -7.0276 2.00000
212 -7.0077 2.00000
213 -7.0051 2.00000
214 -6.9923 2.00000
215 -6.9427 2.00000
216 -6.9404 2.00000
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218 -6.8842 2.00000
219 -6.8083 2.00000
220 -6.7946 2.00000
221 -6.7338 2.00000
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223 -6.6250 2.00000
224 -6.5997 2.00000
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233 -6.3804 2.00000
234 -6.3692 2.00000
235 -6.3551 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
43.519 49.986 0.010 -0.014 -0.006 0.014 -0.019 -0.008
49.986 57.416 0.011 -0.016 -0.007 0.015 -0.022 -0.010
0.010 0.011 8.855 0.002 0.003 11.992 0.003 0.004
-0.014 -0.016 0.002 8.857 -0.003 0.003 11.995 -0.004
-0.006 -0.007 0.003 -0.003 8.859 0.004 -0.004 11.998
0.014 0.015 11.992 0.003 0.004 16.261 0.004 0.005
-0.019 -0.022 0.003 11.995 -0.004 0.004 16.265 -0.005
-0.008 -0.010 0.004 -0.004 11.998 0.005 -0.005 16.268
total augmentation occupancy for first ion, spin component: 1
57.017 -45.485 -0.356 1.021 0.864 0.302 -0.740 -0.592
-45.485 37.213 0.257 -0.794 -0.695 -0.237 0.591 0.481
-0.356 0.257 9.273 0.683 0.802 -4.641 -0.409 -0.488
1.021 -0.794 0.683 10.198 -0.827 -0.409 -5.193 0.503
0.864 -0.695 0.802 -0.827 10.250 -0.488 0.504 -5.221
0.302 -0.237 -4.641 -0.409 -0.488 2.476 0.251 0.300
-0.740 0.591 -0.409 -5.193 0.504 0.251 2.812 -0.308
-0.592 0.481 -0.488 0.503 -5.221 0.300 -0.308 2.834
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102330
Edisp (eV): -9.35973
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 136811.64610139032.41981************ -0.00000 -0.00000 -423.72791
Hartree147740.33694148450.50021************ -0.00000 -0.00000 27.62216
E(xc) -2947.12947 -2937.57932 -2939.83786 -0.00000 -0.00000 -1.70645
Local ************************279493.15596 0.00000 0.00000 252.56364
n-local -1699.93276 -1693.72786 -1686.67778 0.00000 -0.00000 -8.21873
augment 443.10129 415.92684 417.19210 0.00000 -0.00000 9.71524
Kinetic 12533.29839 12118.70789 12136.74425 -0.00000 0.00000 142.93839
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.76689 -12.84890 -9.87843 0.00000 -0.00000 -0.24535
-------------------------------------------------------------------------------------
Total -6.19465 -5.75598 -9.59030 0.00000 0.00000 -1.05901
in kB -2.16827 -2.01472 -3.35682 0.00000 0.00000 -0.37068
external pressure = -2.51 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.696E+01 -.444E+01 0.549E+03 0.940E+01 0.146E+01 -.544E+03 -.253E+01 0.314E+01 -.504E+01 0.984E-04 -.313E-04 0.689E-03
-.696E+01 0.444E+01 0.549E+03 0.940E+01 -.146E+01 -.544E+03 -.253E+01 -.314E+01 -.504E+01 0.984E-04 0.313E-04 0.689E-03
-.161E+02 0.108E+00 0.565E+03 0.173E+02 -.131E+01 -.569E+03 -.124E+01 0.122E+01 0.446E+01 0.112E-03 -.141E-04 0.753E-03
-.161E+02 -.108E+00 0.565E+03 0.173E+02 0.131E+01 -.569E+03 -.124E+01 -.122E+01 0.446E+01 0.112E-03 0.141E-04 0.753E-03
0.439E+02 -.813E+01 -.555E+03 -.463E+02 0.753E+01 0.560E+03 0.241E+01 0.553E+00 -.471E+01 -.275E-03 0.600E-04 -.265E-03
0.439E+02 0.813E+01 -.555E+03 -.463E+02 -.753E+01 0.560E+03 0.241E+01 -.553E+00 -.471E+01 -.275E-03 -.600E-04 -.265E-03
-.212E+02 -.891E+01 -.546E+03 0.212E+02 0.103E+02 0.549E+03 -.166E+00 -.144E+01 -.324E+01 0.382E-03 -.315E-04 -.108E-03
-.212E+02 0.891E+01 -.546E+03 0.212E+02 -.103E+02 0.549E+03 -.166E+00 0.144E+01 -.324E+01 0.382E-03 0.315E-04 -.108E-03
-.998E+02 -.147E+03 0.286E+03 0.119E+03 0.175E+03 -.267E+03 -.191E+02 -.278E+02 -.189E+02 0.252E-03 0.158E-03 0.502E-03
-.998E+02 0.147E+03 0.286E+03 0.119E+03 -.175E+03 -.267E+03 -.191E+02 0.278E+02 -.189E+02 0.252E-03 -.158E-03 0.502E-03
0.902E+02 -.830E+01 0.847E+01 -.111E+03 0.108E+02 0.344E+02 0.204E+02 -.263E+01 -.430E+02 -.296E-03 0.112E-03 0.432E-03
0.902E+02 0.830E+01 0.847E+01 -.111E+03 -.108E+02 0.344E+02 0.204E+02 0.263E+01 -.430E+02 -.296E-03 -.112E-03 0.432E-03
-.252E+03 -.707E+02 0.581E+03 0.298E+03 0.811E+02 -.584E+03 -.459E+02 -.104E+02 0.379E+01 -.306E-04 -.189E-03 0.740E-03
-.252E+03 0.707E+02 0.581E+03 0.298E+03 -.811E+02 -.584E+03 -.459E+02 0.104E+02 0.379E+01 -.306E-04 0.189E-03 0.740E-03
0.461E+02 0.196E+03 0.838E+03 -.559E+02 -.231E+03 -.861E+03 0.997E+01 0.353E+02 0.236E+02 -.129E-03 0.396E-05 0.467E-03
0.461E+02 -.196E+03 0.838E+03 -.559E+02 0.231E+03 -.861E+03 0.997E+01 -.353E+02 0.236E+02 -.129E-03 -.396E-05 0.467E-03
0.698E+02 -.707E+01 0.812E+03 -.106E+03 -.389E+01 -.804E+03 0.367E+02 0.109E+02 -.828E+01 -.301E-03 -.431E-03 0.909E-03
0.698E+02 0.707E+01 0.812E+03 -.106E+03 0.389E+01 -.804E+03 0.367E+02 -.109E+02 -.828E+01 -.301E-03 0.431E-03 0.909E-03
0.630E+02 -.120E+02 -.250E+03 -.931E+02 0.133E+01 0.263E+03 0.300E+02 0.107E+02 -.128E+02 -.166E-03 0.645E-04 -.339E-03
0.630E+02 0.120E+02 -.250E+03 -.931E+02 -.133E+01 0.263E+03 0.300E+02 -.107E+02 -.128E+02 -.166E-03 -.645E-04 -.339E-03
-.266E+02 -.414E+02 0.749E+03 0.323E+02 0.763E+02 -.733E+03 -.565E+01 -.349E+02 -.167E+02 -.326E-03 0.346E-03 0.734E-03
-.266E+02 0.414E+02 0.749E+03 0.323E+02 -.763E+02 -.733E+03 -.565E+01 0.349E+02 -.167E+02 -.326E-03 -.346E-03 0.734E-03
-.279E+02 0.178E+02 0.833E+03 0.605E+02 -.115E+02 -.813E+03 -.327E+02 -.635E+01 -.201E+02 -.929E-05 0.537E-04 0.696E-03
-.279E+02 -.178E+02 0.833E+03 0.605E+02 0.115E+02 -.813E+03 -.327E+02 0.635E+01 -.201E+02 -.929E-05 -.537E-04 0.696E-03
-.484E+02 0.108E+02 0.178E+03 0.767E+02 -.207E+02 -.184E+03 -.285E+02 0.102E+02 0.622E+01 0.139E-03 -.425E-04 0.514E-03
-.484E+02 -.108E+02 0.178E+03 0.767E+02 0.207E+02 -.184E+03 -.285E+02 -.102E+02 0.622E+01 0.139E-03 0.425E-04 0.514E-03
0.515E+02 -.266E+00 0.833E+03 -.811E+02 0.197E+01 -.840E+03 0.301E+02 -.179E+01 0.672E+01 0.411E-03 -.257E-03 0.990E-03
0.515E+02 0.266E+00 0.833E+03 -.811E+02 -.197E+01 -.840E+03 0.301E+02 0.179E+01 0.672E+01 0.411E-03 0.257E-03 0.990E-03
-.324E+02 -.161E+02 0.626E+03 0.478E+02 0.178E+02 -.639E+03 -.152E+02 -.169E+01 0.127E+02 0.900E-04 0.644E-05 0.695E-03
-.324E+02 0.161E+02 0.626E+03 0.478E+02 -.178E+02 -.639E+03 -.152E+02 0.169E+01 0.127E+02 0.900E-04 -.644E-05 0.695E-03
-.108E+03 -.163E+03 -.850E+03 0.131E+03 0.195E+03 0.876E+03 -.232E+02 -.321E+02 -.254E+02 0.587E-03 0.346E-04 -.148E-04
-.108E+03 0.163E+03 -.850E+03 0.131E+03 -.195E+03 0.876E+03 -.232E+02 0.321E+02 -.254E+02 0.587E-03 -.346E-04 -.148E-04
0.974E+01 -.170E+03 0.863E+03 -.584E+00 0.199E+03 -.882E+03 -.939E+01 -.292E+02 0.186E+02 0.310E-03 -.964E-04 0.598E-03
0.974E+01 0.170E+03 0.863E+03 -.584E+00 -.199E+03 -.882E+03 -.939E+01 0.292E+02 0.186E+02 0.310E-03 0.964E-04 0.598E-03
0.136E+03 -.166E+03 -.272E+03 -.158E+03 0.195E+03 0.254E+03 0.215E+02 -.291E+02 0.184E+02 -.146E-03 0.480E-04 -.130E-03
0.136E+03 0.166E+03 -.272E+03 -.158E+03 -.195E+03 0.254E+03 0.215E+02 0.291E+02 0.184E+02 -.146E-03 -.480E-04 -.130E-03
-.988E+02 0.338E+02 0.107E+04 0.115E+03 -.388E+02 -.112E+04 -.165E+02 0.505E+01 0.469E+02 0.112E-03 -.736E-04 0.202E-02
-.988E+02 -.338E+02 0.107E+04 0.115E+03 0.388E+02 -.112E+04 -.165E+02 -.505E+01 0.469E+02 0.112E-03 0.736E-04 0.202E-02
0.111E+03 0.158E+02 -.107E+04 -.125E+03 -.194E+02 0.112E+04 0.145E+02 0.364E+01 -.498E+02 -.395E-03 -.548E-05 -.361E-03
0.111E+03 -.158E+02 -.107E+04 -.125E+03 0.194E+02 0.112E+04 0.145E+02 -.364E+01 -.498E+02 -.395E-03 0.548E-05 -.361E-03
-.834E+02 0.152E+01 0.976E+01 0.954E+02 -.121E+01 -.426E+02 -.120E+02 -.384E+00 0.330E+02 0.362E-03 -.198E-04 -.174E-03
-.834E+02 -.152E+01 0.976E+01 0.954E+02 0.121E+01 -.426E+02 -.120E+02 0.384E+00 0.330E+02 0.362E-03 0.198E-04 -.174E-03
0.231E+03 -.612E+02 0.524E+03 -.269E+03 0.703E+02 -.520E+03 0.385E+02 -.916E+01 -.406E+01 -.303E-03 0.182E-03 0.822E-03
0.231E+03 0.612E+02 0.524E+03 -.269E+03 -.703E+02 -.520E+03 0.385E+02 0.916E+01 -.406E+01 -.303E-03 -.182E-03 0.822E-03
-.200E+03 -.765E+02 -.490E+03 0.236E+03 0.857E+02 0.486E+03 -.361E+02 -.912E+01 0.348E+01 -.139E-03 0.156E-04 -.339E-03
-.200E+03 0.765E+02 -.490E+03 0.236E+03 -.857E+02 0.486E+03 -.361E+02 0.912E+01 0.348E+01 -.139E-03 -.156E-04 -.339E-03
0.221E+03 -.670E+02 -.566E+03 -.261E+03 0.762E+02 0.570E+03 0.406E+02 -.925E+01 -.330E+01 0.309E-03 -.360E-04 -.340E-03
0.221E+03 0.670E+02 -.566E+03 -.261E+03 -.762E+02 0.570E+03 0.406E+02 0.925E+01 -.330E+01 0.309E-03 0.360E-04 -.340E-03
-.572E+02 0.187E+03 0.258E+03 0.639E+02 -.219E+03 -.235E+03 -.678E+01 0.325E+02 -.230E+02 -.125E-03 -.678E-04 0.608E-03
-.572E+02 -.187E+03 0.258E+03 0.639E+02 0.219E+03 -.235E+03 -.678E+01 -.325E+02 -.230E+02 -.125E-03 0.678E-04 0.608E-03
0.820E+02 0.216E+03 -.265E+03 -.908E+02 -.251E+03 0.248E+03 0.886E+01 0.353E+02 0.173E+02 -.132E-03 -.745E-04 -.175E-03
0.820E+02 -.216E+03 -.265E+03 -.908E+02 0.251E+03 0.248E+03 0.886E+01 -.353E+02 0.173E+02 -.132E-03 0.745E-04 -.175E-03
-.624E+02 0.182E+03 -.789E+03 0.700E+02 -.219E+03 0.808E+03 -.764E+01 0.369E+02 -.198E+02 0.630E-03 -.221E-04 -.207E-03
-.624E+02 -.182E+03 -.789E+03 0.700E+02 0.219E+03 0.808E+03 -.764E+01 -.369E+02 -.198E+02 0.630E-03 0.221E-04 -.207E-03
-.450E+02 -.429E+02 0.239E+03 0.738E+02 0.315E+02 -.250E+03 -.286E+02 0.113E+02 0.109E+02 -.205E-04 0.215E-04 0.234E-03
-.450E+02 0.429E+02 0.239E+03 0.738E+02 -.315E+02 -.250E+03 -.286E+02 -.113E+02 0.109E+02 -.205E-04 -.215E-04 0.234E-03
-.248E+02 -.332E+02 -.382E+03 0.227E+02 0.615E+02 0.401E+03 0.220E+01 -.283E+02 -.190E+02 0.607E-04 -.558E-04 -.237E-03
-.248E+02 0.332E+02 -.382E+03 0.227E+02 -.615E+02 0.401E+03 0.220E+01 0.283E+02 -.190E+02 0.607E-04 0.558E-04 -.237E-03
0.380E+02 -.172E+02 0.366E+03 -.373E+02 0.479E+02 -.378E+03 -.778E+00 -.307E+02 0.120E+02 -.170E-03 0.113E-03 0.231E-03
0.380E+02 0.172E+02 0.366E+03 -.373E+02 -.479E+02 -.378E+03 -.778E+00 0.307E+02 0.120E+02 -.170E-03 -.113E-03 0.231E-03
0.428E+02 -.457E+02 -.764E+03 -.386E+02 0.770E+02 0.745E+03 -.416E+01 -.313E+02 0.193E+02 -.272E-03 0.409E-04 -.368E-03
0.428E+02 0.457E+02 -.764E+03 -.386E+02 -.770E+02 0.745E+03 -.416E+01 0.313E+02 0.193E+02 -.272E-03 -.409E-04 -.368E-03
-.235E+02 0.523E+02 0.199E+03 0.131E+02 -.736E+02 -.223E+03 0.105E+02 0.213E+02 0.232E+02 -.183E-03 -.130E-03 -.213E-04
-.235E+02 -.523E+02 0.199E+03 0.131E+02 0.736E+02 -.223E+03 0.105E+02 -.213E+02 0.232E+02 -.183E-03 0.130E-03 -.213E-04
0.186E+02 0.578E+02 -.201E+03 0.268E+01 -.634E+02 0.225E+03 -.214E+02 0.571E+01 -.243E+02 -.239E-03 0.304E-04 -.275E-04
0.186E+02 -.578E+02 -.201E+03 0.268E+01 0.634E+02 0.225E+03 -.214E+02 -.571E+01 -.243E+02 -.239E-03 -.304E-04 -.275E-04
0.219E+02 0.271E+02 -.861E+03 -.492E+02 -.297E+02 0.839E+03 0.274E+02 0.255E+01 0.220E+02 0.145E-03 0.447E-04 -.570E-04
0.219E+02 -.271E+02 -.861E+03 -.492E+02 0.297E+02 0.839E+03 0.274E+02 -.255E+01 0.220E+02 0.145E-03 -.447E-04 -.570E-04
0.688E+02 0.406E+01 0.853E+03 -.623E+02 -.284E+02 -.855E+03 -.616E+01 0.244E+02 0.200E+01 0.472E-03 -.357E-03 0.156E-02
0.688E+02 -.406E+01 0.853E+03 -.623E+02 0.284E+02 -.855E+03 -.616E+01 -.244E+02 0.200E+01 0.472E-03 0.357E-03 0.156E-02
-.698E+02 -.407E+01 -.807E+03 0.103E+03 -.515E+01 0.780E+03 -.328E+02 0.920E+01 0.266E+02 0.277E-03 0.410E-03 0.658E-03
-.698E+02 0.407E+01 -.807E+03 0.103E+03 0.515E+01 0.780E+03 -.328E+02 -.920E+01 0.266E+02 0.277E-03 -.410E-03 0.658E-03
0.322E+02 0.186E+01 -.230E+03 -.600E+02 -.165E+02 0.244E+03 0.278E+02 0.146E+02 -.139E+02 -.164E-04 -.130E-03 0.140E-03
0.322E+02 -.186E+01 -.230E+03 -.600E+02 0.165E+02 0.244E+03 0.278E+02 -.146E+02 -.139E+02 -.164E-04 0.130E-03 0.140E-03
-.240E+02 -.212E+02 -.198E+03 0.215E+02 0.502E+02 0.186E+03 0.252E+01 -.290E+02 0.122E+02 -.515E-04 0.143E-03 0.979E-05
-.240E+02 0.212E+02 -.198E+03 0.215E+02 -.502E+02 0.186E+03 0.252E+01 0.290E+02 0.122E+02 -.515E-04 -.143E-03 0.979E-05
0.119E+02 -.254E+02 0.161E+03 -.136E+02 0.570E+02 -.143E+03 0.162E+01 -.316E+02 -.177E+02 0.320E-03 -.804E-07 0.152E-03
0.119E+02 0.254E+02 0.161E+03 -.136E+02 -.570E+02 -.143E+03 0.162E+01 0.316E+02 -.177E+02 0.320E-03 0.804E-07 0.152E-03
-.293E+02 -.260E+02 -.880E+03 0.284E+02 0.643E+02 0.908E+03 0.868E+00 -.387E+02 -.272E+02 -.188E-03 -.216E-03 0.286E-03
-.293E+02 0.260E+02 -.880E+03 0.284E+02 -.643E+02 0.908E+03 0.868E+00 0.387E+02 -.272E+02 -.188E-03 0.216E-03 0.286E-03
-.358E+02 -.444E+01 -.487E+03 0.601E+02 0.656E+01 0.469E+03 -.242E+02 -.208E+01 0.178E+02 0.677E-03 0.591E-04 0.143E-03
-.358E+02 0.444E+01 -.487E+03 0.601E+02 -.656E+01 0.469E+03 -.242E+02 0.208E+01 0.178E+02 0.677E-03 -.591E-04 0.143E-03
0.799E+01 0.101E+02 0.459E+03 -.402E+02 -.102E+02 -.441E+03 0.323E+02 0.232E+00 -.180E+02 -.105E-03 0.203E-04 0.691E-03
0.799E+01 -.101E+02 0.459E+03 -.402E+02 0.102E+02 -.441E+03 0.323E+02 -.232E+00 -.180E+02 -.105E-03 -.203E-04 0.691E-03
0.433E+02 0.112E+01 -.573E+03 -.878E+02 -.118E+01 0.574E+03 0.446E+02 0.542E-01 -.183E+01 -.311E-03 -.876E-04 -.531E-03
0.433E+02 -.112E+01 -.573E+03 -.878E+02 0.118E+01 0.574E+03 0.446E+02 -.542E-01 -.183E+01 -.311E-03 0.876E-04 -.531E-03
-.566E+02 0.807E+01 -.852E+03 0.922E+02 -.225E+02 0.849E+03 -.355E+02 0.144E+02 0.326E+01 -.278E-03 -.735E-04 -.397E-03
-.566E+02 -.807E+01 -.852E+03 0.922E+02 0.225E+02 0.849E+03 -.355E+02 -.144E+02 0.326E+01 -.278E-03 0.735E-04 -.397E-03
-.484E+02 0.163E+02 0.211E+03 0.537E+02 -.180E+02 -.217E+03 -.530E+01 0.175E+01 0.620E+01 -.147E-03 -.238E-04 0.334E-03
-.484E+02 -.163E+02 0.211E+03 0.537E+02 0.180E+02 -.217E+03 -.530E+01 -.175E+01 0.620E+01 -.147E-03 0.238E-04 0.334E-03
-.264E+02 0.596E+01 0.451E+02 0.299E+02 -.788E+01 -.522E+02 -.353E+01 0.192E+01 0.703E+01 -.374E-05 0.322E-04 0.787E-05
-.264E+02 -.596E+01 0.451E+02 0.299E+02 0.788E+01 -.522E+02 -.353E+01 -.192E+01 0.703E+01 -.374E-05 -.322E-04 0.787E-05
-.618E+01 -.449E+02 0.927E+02 0.917E+01 0.506E+02 -.892E+02 -.297E+01 -.560E+01 -.353E+01 -.801E-04 -.755E-04 0.141E-03
-.618E+01 0.449E+02 0.927E+02 0.917E+01 -.506E+02 -.892E+02 -.297E+01 0.560E+01 -.353E+01 -.801E-04 0.755E-04 0.141E-03
-.110E+02 -.446E+02 -.765E+02 0.143E+02 0.503E+02 0.795E+02 -.323E+01 -.571E+01 -.302E+01 0.209E-04 0.392E-04 -.355E-04
-.110E+02 0.446E+02 -.765E+02 0.143E+02 -.503E+02 0.795E+02 -.323E+01 0.571E+01 -.302E+01 0.209E-04 -.392E-04 -.355E-04
-.833E+01 0.377E+02 0.778E+02 0.102E+02 -.437E+02 -.743E+02 -.187E+01 0.602E+01 -.360E+01 -.787E-04 0.132E-03 0.102E-03
-.833E+01 -.377E+02 0.778E+02 0.102E+02 0.437E+02 -.743E+02 -.187E+01 -.602E+01 -.360E+01 -.787E-04 -.132E-03 0.102E-03
0.147E+02 0.259E+02 0.223E+03 -.168E+02 -.285E+02 -.231E+03 0.198E+01 0.257E+01 0.773E+01 -.443E-04 0.877E-04 0.403E-03
0.147E+02 -.259E+02 0.223E+03 -.168E+02 0.285E+02 -.231E+03 0.198E+01 -.257E+01 0.773E+01 -.443E-04 -.877E-04 0.403E-03
0.490E+02 -.166E+02 0.120E+03 -.556E+02 0.202E+02 -.118E+03 0.660E+01 -.354E+01 -.206E+01 0.259E-04 -.933E-05 0.132E-03
0.490E+02 0.166E+02 0.120E+03 -.556E+02 -.202E+02 -.118E+03 0.660E+01 0.354E+01 -.206E+01 0.259E-04 0.933E-05 0.132E-03
0.155E+02 -.435E+02 0.221E+03 -.169E+02 0.477E+02 -.228E+03 0.134E+01 -.416E+01 0.718E+01 -.176E-04 -.555E-04 0.294E-03
0.155E+02 0.435E+02 0.221E+03 -.169E+02 -.477E+02 -.228E+03 0.134E+01 0.416E+01 0.718E+01 -.176E-04 0.555E-04 0.294E-03
0.117E+02 -.284E+02 0.728E+02 -.114E+02 0.309E+02 -.808E+02 -.326E+00 -.250E+01 0.795E+01 -.550E-04 0.510E-05 0.563E-04
0.117E+02 0.284E+02 0.728E+02 -.114E+02 -.309E+02 -.808E+02 -.326E+00 0.250E+01 0.795E+01 -.550E-04 -.510E-05 0.563E-04
0.524E+02 0.261E+02 0.322E+02 -.593E+02 -.288E+02 -.327E+02 0.702E+01 0.264E+01 0.641E+00 0.742E-04 0.160E-04 0.605E-04
0.524E+02 -.261E+02 0.322E+02 -.593E+02 0.288E+02 -.327E+02 0.702E+01 -.264E+01 0.641E+00 0.742E-04 -.160E-04 0.605E-04
-.482E+01 -.352E+02 -.127E+02 0.435E+01 0.395E+02 0.159E+02 0.399E+00 -.456E+01 -.324E+01 0.494E-04 0.150E-04 0.435E-04
-.482E+01 0.352E+02 -.127E+02 0.435E+01 -.395E+02 0.159E+02 0.399E+00 0.456E+01 -.324E+01 0.494E-04 -.150E-04 0.435E-04
-.578E+02 0.249E+02 0.183E+03 0.646E+02 -.268E+02 -.186E+03 -.699E+01 0.213E+01 0.363E+01 -.117E-03 0.465E-04 0.317E-03
-.578E+02 -.249E+02 0.183E+03 0.646E+02 0.268E+02 -.186E+03 -.699E+01 -.213E+01 0.363E+01 -.117E-03 -.465E-04 0.317E-03
-.819E+01 0.808E+01 0.641E+02 0.865E+01 -.900E+01 -.601E+02 -.567E+00 0.106E+01 -.430E+01 0.222E-04 0.130E-04 -.142E-04
-.819E+01 -.808E+01 0.641E+02 0.865E+01 0.900E+01 -.601E+02 -.567E+00 -.106E+01 -.430E+01 0.222E-04 -.130E-04 -.142E-04
0.267E+02 0.354E+02 0.669E+02 -.294E+02 -.419E+02 -.643E+02 0.268E+01 0.652E+01 -.236E+01 0.531E-04 0.106E-03 0.930E-04
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-----------------------------------------------------------------------------------------------
0.274E+02 0.194E-09 0.818E+02 -.543E-12 -.646E-13 0.608E-11 -.274E+02 0.000E+00 -.819E+02 0.200E-02 -.500E-13 0.313E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.17685 4.96362 4.20609 -0.124675 0.152138 -0.205619
21.97730 2.24685 4.20609 -0.124675 -0.152138 -0.205619
1.41242 1.40510 4.31349 -0.067385 0.021519 0.047868
15.21287 5.80537 4.31349 -0.067385 -0.021519 0.047868
10.87792 1.39146 8.56839 -0.023447 -0.050162 0.076700
24.67837 5.81901 8.56839 -0.023447 0.050162 0.076700
3.82268 4.99761 8.65067 -0.130320 -0.026361 -0.185324
17.62313 2.21286 8.65067 -0.130320 0.026361 -0.185324
2.13164 2.53454 5.03044 -0.071184 -0.196512 -0.008864
15.93209 4.67593 5.03044 -0.071184 0.196512 -0.008864
7.57511 4.99707 5.54036 -0.141616 -0.177163 -0.148722
21.37556 2.21340 5.54036 -0.141616 0.177163 -0.148722
9.61193 5.28832 4.19383 -0.088614 -0.036953 0.019354
23.41238 1.92215 4.19383 -0.088614 0.036953 0.019354
7.89036 3.68785 3.48442 0.139012 -0.062587 0.153382
21.69081 3.52262 3.48442 0.139012 0.062587 0.153382
26.13025 6.99539 3.20317 0.044439 -0.093934 -0.075512
12.32980 0.21508 3.20317 0.044439 0.093934 -0.075512
1.00592 3.34876 7.53518 -0.058804 0.008458 0.008928
14.80637 3.86171 7.53518 -0.058804 -0.008458 0.008928
26.91012 4.17209 3.46215 0.095822 0.016708 -0.133629
13.10967 3.03838 3.46215 0.095822 -0.016708 -0.133629
10.35612 2.46361 2.90746 -0.052765 -0.071030 -0.152104
24.15657 4.74686 2.90746 -0.052765 0.071030 -0.152104
4.75516 2.84830 5.75455 -0.224741 0.315808 0.296693
18.55561 4.36217 5.75455 -0.224741 -0.315808 0.296693
4.79528 3.22486 3.27638 0.480744 -0.091916 0.158317
18.59573 3.98561 3.27638 0.480744 0.091916 0.158317
2.32887 5.01578 4.19841 0.280531 0.029887 -0.495260
16.12932 2.19469 4.19841 0.280531 -0.029887 -0.495260
4.55877 6.04552 9.36796 -0.010427 -0.066813 -0.041664
18.35922 1.16495 9.36796 -0.010427 0.066813 -0.041664
7.53986 6.11793 3.35264 -0.250414 0.123846 -0.125661
21.34031 1.09254 3.35264 -0.250414 -0.123846 -0.125661
10.11245 2.44269 7.81639 0.052118 0.001943 0.149312
23.91290 4.76778 7.81639 0.052118 -0.001943 0.149312
1.89314 1.24229 2.94185 -0.127803 0.018156 0.194681
15.69359 5.96818 2.94185 -0.127803 -0.018156 0.194681
10.50350 1.28237 9.96852 0.151656 0.003436 -0.380350
24.30395 5.92810 9.96852 0.151656 -0.003436 -0.380350
4.32778 4.93595 7.20244 0.001000 -0.079703 0.113218
18.12823 2.27452 7.20244 0.001000 0.079703 0.113218
27.53472 1.75175 4.37590 0.097997 -0.053935 -0.069237
13.73427 5.45872 4.37590 0.097997 0.053935 -0.069237
12.36834 1.75167 8.43486 -0.027574 0.034511 0.049504
26.16879 5.45880 8.43486 -0.027574 -0.034511 0.049504
2.35618 5.33340 8.62123 0.152661 -0.039023 -0.038268
16.15663 1.87707 8.62123 0.152661 0.039023 -0.038268
1.60356 0.13860 5.10907 -0.069386 0.113000 -0.042640
15.40401 7.07187 5.10907 -0.069386 -0.113000 -0.042640
10.69486 0.09690 7.80954 0.079039 0.005018 0.099375
24.49531 7.11357 7.80954 0.079039 -0.005018 0.099375
3.97223 3.64535 9.25123 -0.030825 0.070069 0.012125
17.77268 3.56512 9.25123 -0.030825 -0.070069 0.012125
11.09072 3.42308 5.53665 0.093494 -0.107458 0.190097
24.89117 3.78739 5.53665 0.093494 0.107458 0.190097
1.79945 0.56928 7.85173 0.047306 0.045826 0.040572
15.59990 6.64119 7.85173 0.047306 -0.045826 0.040572
10.30517 0.57399 5.23520 -0.054524 0.025124 -0.002450
24.10562 6.63648 5.23520 -0.054524 -0.025124 -0.002450
12.81992 4.12659 9.60804 -0.018715 0.029259 0.023506
26.62037 3.08388 9.60804 -0.018715 -0.029259 0.023506
26.94880 5.75391 5.86663 0.026613 0.014321 -0.033765
13.14835 1.45656 5.86663 0.026613 -0.014321 -0.033765
12.86351 5.87580 7.26541 -0.074336 0.071856 -0.018357
26.66396 1.33467 7.26541 -0.074336 -0.071856 -0.018357
1.82223 2.35958 10.17361 0.040109 0.013424 0.217382
15.62268 4.85089 10.17361 0.040109 -0.013424 0.217382
5.12478 6.36022 2.78062 0.319117 0.016563 0.184481
18.92523 0.85025 2.78062 0.319117 -0.016563 0.184481
7.27195 6.68466 9.89477 0.042312 -0.023663 0.007368
21.07240 0.52581 9.89477 0.042312 0.023663 0.007368
7.47925 2.78964 7.23667 0.029166 -0.032927 -0.139605
21.27970 4.42083 7.23667 0.029166 0.032927 -0.139605
7.41327 7.16076 7.32787 0.010359 0.042993 0.074199
21.21372 0.04971 7.32787 0.010359 -0.042993 0.074199
4.75608 7.18565 5.91959 -0.046531 0.062887 -0.042902
18.55653 0.02482 5.91959 -0.046531 -0.062887 -0.042902
7.03700 3.50668 10.23945 -0.052982 -0.411099 0.110675
20.83745 3.70379 10.23945 -0.052982 0.411099 0.110675
5.12364 1.40023 8.37219 0.055347 0.032155 0.059359
18.92409 5.81024 8.37219 0.055347 -0.032155 0.059359
6.86312 1.35560 4.64122 -0.006573 0.055117 -0.143114
20.66357 5.85487 4.64122 -0.006573 -0.055117 -0.143114
9.33228 4.98256 8.66607 0.048807 -0.015899 -0.152720
23.13273 2.22791 8.66607 0.048807 0.015899 -0.152720
13.54688 7.01012 9.90895 0.012684 -0.026488 0.038557
27.34733 0.20035 9.90895 0.012684 0.026488 0.038557
26.75774 6.79752 2.48666 0.003784 -0.043312 0.090129
12.95729 0.41295 2.48666 0.003784 0.043312 0.090129
1.44931 3.12860 6.68961 -0.017035 -0.029500 -0.018603
15.24976 4.08187 6.68961 -0.017035 0.029500 -0.018603
26.56447 0.55428 3.68194 0.006242 0.039749 -0.000246
12.76402 6.65619 3.68194 0.006242 -0.039749 -0.000246
1.47805 4.13589 7.93737 0.083861 0.037475 -0.033613
15.27850 3.07458 7.93737 0.083861 -0.037475 -0.033613
27.16564 3.32632 3.93989 -0.055629 -0.030696 -0.025088
13.36519 3.88415 3.93989 -0.055629 0.030696 -0.025088
26.68139 3.86188 2.57091 -0.109440 -0.000172 0.035728
12.88094 3.34859 2.57091 -0.109440 0.000172 0.035728
9.50109 2.90188 3.15325 0.034889 0.048478 -0.055047
23.30154 4.30859 3.15325 0.034889 -0.048478 -0.055047
23.98307 5.22312 2.07950 -0.000524 0.093974 0.119062
10.18262 1.98735 2.07950 -0.000524 -0.093974 0.119062
26.68430 1.61468 6.33220 0.007591 0.061065 0.037795
12.88385 5.59579 6.33220 0.007591 -0.061065 0.037795
3.81591 2.51002 5.67322 0.131685 -0.073426 0.140132
17.61636 4.70045 5.67322 0.131685 0.073426 0.140132
4.65258 3.70815 6.35412 -0.047213 -0.281348 -0.061430
18.45303 3.50232 6.35412 -0.047213 0.281348 -0.061430
5.63937 2.97515 2.84336 -0.221195 0.263577 0.278862
19.43982 4.23532 2.84336 -0.221195 -0.263577 0.278862
4.91190 3.00281 4.32880 -0.081394 0.129117 -0.349864
18.71235 4.20766 4.32880 -0.081394 -0.129117 -0.349864
1.95978 4.14778 4.52486 -0.050707 0.023785 0.187303
15.76023 3.06269 4.52486 -0.050707 -0.023785 0.187303
7.35408 2.15838 4.34533 0.083202 0.018117 0.023542
21.15453 5.05209 4.34533 0.083202 -0.018117 0.023542
10.72230 3.17024 6.43341 -0.020765 0.080384 -0.004812
24.52275 4.04023 6.43341 -0.020765 -0.080384 -0.004812
10.57465 4.17372 5.16748 -0.051813 -0.010975 -0.010223
24.37510 3.03675 5.16748 -0.051813 0.010975 -0.010223
2.01106 6.88052 8.23483 0.046163 -0.041103 -0.010708
15.81151 0.32995 8.23483 0.046163 0.041103 -0.010708
10.04305 6.94029 4.80502 0.066172 -0.083900 0.030313
23.84350 0.27018 4.80502 0.066172 0.083900 0.030313
12.69519 3.25332 9.13293 -0.083477 -0.049690 -0.049127
26.49564 3.95715 9.13293 -0.083477 0.049690 -0.049127
1.85268 0.45632 6.87653 -0.062101 -0.005220 0.040650
15.65313 6.75415 6.87653 -0.062101 0.005220 0.040650
10.35961 0.39844 6.22504 -0.069400 -0.066958 -0.030593
24.16006 6.81203 6.22504 -0.069400 0.066958 -0.030593
12.66307 3.93324 10.54465 0.028535 0.009843 -0.016844
26.46352 3.27723 10.54465 0.028535 -0.009843 -0.016844
0.00891 6.47566 5.80738 -0.036801 -0.012028 0.009068
13.80936 0.73481 5.80738 -0.036801 0.012028 0.009068
12.03501 6.40414 7.44765 -0.000970 -0.051576 -0.072358
25.83546 0.80633 7.44765 -0.000970 0.051576 -0.072358
2.62707 2.87975 9.88038 0.012175 0.028185 -0.001722
16.42752 4.33072 9.88038 0.012175 -0.028185 -0.001722
12.93533 1.59826 6.83497 0.021627 -0.013328 0.008174
26.73578 5.61221 6.83497 0.021627 0.013328 0.008174
6.46243 6.09863 3.10062 0.119142 0.220422 0.088083
20.26288 1.11184 3.10062 0.119142 -0.220422 0.088083
6.49168 6.10291 10.01413 -0.023414 -0.004543 -0.003858
20.29213 1.10756 10.01413 -0.023414 0.004543 -0.003858
8.41267 2.51493 7.47110 -0.114566 0.082140 0.007018
22.21312 4.69554 7.47110 -0.114566 -0.082140 0.007018
4.97287 0.10089 2.65664 -0.048395 -0.140312 0.009764
18.77332 7.10958 2.65664 -0.048395 0.140312 0.009764
7.22247 0.15770 10.57815 0.014716 0.052542 0.043231
21.02292 7.05277 10.57815 0.014716 -0.052542 0.043231
7.56240 3.62216 6.71929 0.066687 0.090283 0.100699
21.36285 3.58831 6.71929 0.066687 -0.090283 0.100699
7.68900 6.31458 6.92788 -0.020876 0.031954 -0.024282
21.48945 0.89589 6.92788 -0.020876 -0.031954 -0.024282
4.57563 6.34867 6.45478 0.017735 -0.087001 -0.004950
18.37608 0.86180 6.45478 0.017735 0.087001 -0.004950
6.82792 2.57569 10.46348 0.000079 0.450048 -0.219081
20.62837 4.63478 10.46348 0.000079 -0.450048 -0.219081
7.38329 7.01953 8.32647 0.121725 -0.083819 0.131334
21.18374 0.19094 8.32647 0.121725 0.083819 0.131334
4.79867 6.93354 4.98343 0.106053 0.017343 -0.114055
18.59912 0.27693 4.98343 0.106053 -0.017343 -0.114055
7.29930 3.46887 9.29654 0.046811 0.053967 0.143839
21.09975 3.74160 9.29654 0.046811 -0.053967 0.143839
4.76482 0.57141 8.76718 -0.058351 0.003585 0.071151
18.56527 6.63906 8.76718 -0.058351 -0.003585 0.071151
7.33425 0.57200 4.28266 0.048077 -0.040642 0.038760
21.13470 6.63847 4.28266 0.048077 0.040642 0.038760
9.92932 4.21104 8.68695 -0.083548 0.003778 -0.051732
23.72977 2.99943 8.68695 -0.083548 -0.003778 -0.051732
1.88659 5.86282 4.50893 -0.055723 0.031685 0.255771
15.68704 1.34765 4.50893 -0.055723 -0.031685 0.255771
9.90949 5.77280 8.64365 -0.155131 -0.002502 -0.042666
23.70994 1.43767 8.64365 -0.155131 0.002502 -0.042666
4.67213 2.21192 8.72742 0.019251 -0.081778 0.023061
18.47258 4.99855 8.72742 0.019251 0.081778 0.023061
12.84117 6.89847 10.56848 -0.062999 -0.016406 -0.079584
26.64162 0.31200 10.56848 -0.062999 0.016406 -0.079584
13.23754 0.57942 9.36194 -0.032495 0.037141 -0.012819
27.03799 6.63105 9.36194 -0.032495 -0.037141 -0.012819
15.77991 5.15695 11.08161 -0.013884 0.019418 -0.230511
1.97946 2.05352 11.08161 -0.013884 -0.019418 -0.230511
11.70365 1.81869 4.46034 0.114730 0.053373 -0.129500
25.50410 5.39178 4.46034 0.114730 -0.053373 -0.129500
3.95562 4.98091 3.20745 -0.175181 -0.237052 0.125063
17.75607 2.22956 3.20745 -0.175181 0.237052 0.125063
6.14279 1.34120 6.64975 -0.008887 -0.062788 -0.073172
19.94324 5.86927 6.64975 -0.008887 0.062788 -0.073172
14.22265 5.41038 8.73674 0.014296 -0.025307 -0.001932
0.42220 1.80009 8.73674 0.014296 0.025307 -0.001932
-----------------------------------------------------------------------------------
total drift: -0.001167 0.000000 -0.003596
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1008.5581991290 eV
energy without entropy= -1008.5581991290 energy(sigma->0) = -1008.55819913
d Force = 0.1067934E+00[ 0.835E-01, 0.130E+00] d Energy = 0.1067572E+00 0.362E-04
d Force =-0.1133884E+02[-0.107E+02,-0.120E+02] d Ewald =-0.1133889E+02 0.538E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.106757 1 .order -0.106793 -0.130125 -0.083462
(g-gl).g = 0.568E+00 g.g = 0.561E+00 gl.gl = 0.565E+00
g(Force) = 0.561E+00 g(Stress)= 0.000E+00 ortho =-0.129E-01
gamma = 1.00473
trial = 0.23761
opt step = 0.66261 (harmonic = 0.66261) maximal distance =0.04979169
next E = -1008.632876 (d E = -0.18143)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1000753E+00 (-0.8926604E+01)
number of electron 640.0000036 magnetization
augmentation part 48.6722900 magnetization
free energy = -0.999098391896E+03 energy without entropy= -0.999098391896E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1680743E+00 (-0.1874380E+00)
number of electron 640.0000036 magnetization
augmentation part 48.6925334 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9435
0.9435
free energy = -0.999266466177E+03 energy without entropy= -0.999266466177E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.1062966E-01 (-0.3340956E-02)
number of electron 640.0000036 magnetization
augmentation part 48.6813852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4085
1.0473 1.7697
free energy = -0.999255836516E+03 energy without entropy= -0.999255836516E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.3551781E-02 (-0.2113240E-02)
number of electron 640.0000036 magnetization
augmentation part 48.6770375 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3850
2.1907 0.9822 0.9822
free energy = -0.999252284735E+03 energy without entropy= -0.999252284735E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1063797E-03 (-0.4599027E-03)
number of electron 640.0000036 magnetization
augmentation part 48.6781781 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3502
2.4325 0.8416 1.0634 1.0634
free energy = -0.999252391115E+03 energy without entropy= -0.999252391115E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1456170E-03 (-0.9855953E-04)
number of electron 640.0000036 magnetization
augmentation part 48.6782972 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3693
2.5387 1.1248 1.1248 1.0290 1.0290
free energy = -0.999252536732E+03 energy without entropy= -0.999252536732E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1194348E-03 (-0.9209896E-05)
number of electron 640.0000036 magnetization
augmentation part 48.6791012 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4403
2.7806 1.9046 1.0553 0.8900 1.0055 1.0055
free energy = -0.999252656166E+03 energy without entropy= -0.999252656166E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1624774E-03 (-0.7185934E-05)
number of electron 640.0000036 magnetization
augmentation part 48.6790372 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3576
2.6012 1.8491 1.0031 1.0031 1.1925 0.9271 0.9271
free energy = -0.999252818644E+03 energy without entropy= -0.999252818644E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.6448361E-04 (-0.4341075E-05)
number of electron 640.0000036 magnetization
augmentation part 48.6789430 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2511
2.6152 1.9475 0.9858 0.9858 1.0385 0.9842 0.9842 0.4676
free energy = -0.999252883128E+03 energy without entropy= -0.999252883128E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.4963856E-04 (-0.1388169E-06)
number of electron 640.0000036 magnetization
augmentation part 48.6789824 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4462
2.9903 2.4607 1.5522 0.9764 0.9764 1.3181 0.8567 0.9424 0.9424
free energy = -0.999252932766E+03 energy without entropy= -0.999252932766E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1540361E-03 (-0.3083145E-05)
number of electron 640.0000036 magnetization
augmentation part 48.6790999 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4630
3.5434 2.5389 1.6281 1.3946 0.9039 0.9039 0.9637 0.9637 0.8950 0.8950
free energy = -0.999253086802E+03 energy without entropy= -0.999253086802E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.4019185E-04 (-0.1662278E-05)
number of electron 640.0000036 magnetization
augmentation part 48.6789992 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4564
3.9165 2.5472 1.6820 1.3195 0.9523 0.9523 1.0272 1.0272 0.9463 0.9463
0.7034
free energy = -0.999253126994E+03 energy without entropy= -0.999253126994E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.2121121E-04 (-0.4314888E-06)
number of electron 640.0000036 magnetization
augmentation part 48.6790457 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5036
4.4380 2.5895 1.9104 1.1723 1.1723 0.9430 0.9430 1.0647 1.0647 1.0350
0.8550 0.8550
free energy = -0.999253148205E+03 energy without entropy= -0.999253148205E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1761509E-04 (-0.4474381E-07)
number of electron 640.0000036 magnetization
augmentation part 48.6790415 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6252
5.4356 2.6342 2.3880 1.5107 1.5107 0.9585 0.9585 1.0624 1.0624 0.9526
0.9526 0.8827 0.8187
free energy = -0.999253165820E+03 energy without entropy= -0.999253165820E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1610164E-04 (-0.3075747E-07)
number of electron 640.0000036 magnetization
augmentation part 48.6790628 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5903
5.8430 2.6288 2.3931 1.5219 1.5219 1.0578 1.0578 0.9689 0.9689 0.9437
0.9437 0.8356 0.8356 0.7430
free energy = -0.999253181922E+03 energy without entropy= -0.999253181922E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.2052766E-05 ( 0.1069202E-06)
number of electron 640.0000036 magnetization
augmentation part 48.6790628 magnetization
free energy = -0.999253183975E+03 energy without entropy= -0.999253183975E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.3479 2 -99.3479 3 -98.7595 4 -98.7595 5 -97.9858
6 -97.9858 7 -98.0959 8 -98.0959 9 -78.5957 10 -78.5957
11 -78.7729 12 -78.7729 13 -78.8170 14 -78.8170 15 -79.0444
16 -79.0444 17 -79.3446 18 -79.3446 19 -78.1698 20 -78.1698
21 -79.1656 22 -79.1656 23 -79.6232 24 -79.6232 25 -79.4417
26 -79.4417 27 -79.9576 28 -79.9576 29 -79.6980 30 -79.6980
31 -77.6065 32 -77.6065 33 -79.6418 34 -79.6418 35 -77.7671
36 -77.7671 37 -78.1048 38 -78.1048 39 -77.3288 40 -77.3288
41 -77.8066 42 -77.8066 43 -78.4502 44 -78.4502 45 -77.8705
46 -77.8705 47 -77.6923 48 -77.6923 49 -78.5483 50 -78.5483
51 -77.7596 52 -77.7596 53 -77.8225 54 -77.8225 55 -78.4779
56 -78.4779 57 -77.9585 58 -77.9585 59 -78.5072 60 -78.5072
61 -78.5371 62 -78.5371 63 -78.5245 64 -78.5245 65 -78.2733
66 -78.2733 67 -78.6245 68 -78.6245 69 -78.9764 70 -78.9764
71 -77.8791 72 -77.8791 73 -78.4716 74 -78.4716 75 -77.9259
76 -77.9259 77 -78.7355 78 -78.7355 79 -76.9455 80 -76.9455
81 -78.1538 82 -78.1538 83 -79.3280 84 -79.3280 85 -76.6190
86 -76.6190 87 -78.7285 88 -78.7285 89 -43.4543 90 -43.4543
91 -42.0197 92 -42.0197 93 -42.2717 94 -42.2717 95 -41.2915
96 -41.2915 97 -42.0863 98 -42.0863 99 -43.3320 100 -43.3320
101 -42.8500 102 -42.8500 103 -43.8188 104 -43.8188 105 -42.1639
106 -42.1639 107 -42.5720 108 -42.5720 109 -41.6876 110 -41.6876
111 -43.8463 112 -43.8463 113 -42.0687 114 -42.0687 115 -42.7389
116 -42.7389 117 -42.7878 118 -42.7878 119 -41.5761 120 -41.5761
121 -42.1794 122 -42.1794 123 -41.1211 124 -41.1211 125 -42.2220
126 -42.2220 127 -41.4844 128 -41.4844 129 -41.7417 130 -41.7417
131 -41.4838 132 -41.4838 133 -42.7370 134 -42.7370 135 -42.2635
136 -42.2635 137 -41.4722 138 -41.4722 139 -41.5799 140 -41.5799
141 -41.5655 142 -41.5655 143 -41.7327 144 -41.7327 145 -41.3166
146 -41.3166 147 -41.6314 148 -41.6314 149 -43.3672 150 -43.3672
151 -42.1146 152 -42.1146 153 -42.0304 154 -42.0304 155 -41.7491
156 -41.7491 157 -41.5872 158 -41.5872 159 -41.1479 160 -41.1479
161 -40.8047 162 -40.8047 163 -42.9663 164 -42.9663 165 -40.9003
166 -40.9003 167 -41.6008 168 -41.6008 169 -42.9322 170 -42.9322
171 -40.6218 172 -40.6218 173 -42.5200 174 -42.5200 175 -40.5297
176 -40.5297 177 -41.4248 178 -41.4248 179 -42.7416 180 -42.7416
181 -41.7342 182 -41.7342 183 -42.9066 184 -42.9066 185 -42.6983
186 -42.6983 187 -44.7502 188 -44.7502 189 -42.4007 190 -42.4007
191 -42.1401 192 -42.1401
E-fermi : -3.0801 XC(G=0): -3.5652 alpha+bet : -2.5444
Fermi energy: -3.0800811517
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.6638 2.00000
2 -27.6638 2.00000
3 -27.0534 2.00000
4 -27.0534 2.00000
5 -26.4058 2.00000
6 -26.4058 2.00000
7 -26.3332 2.00000
8 -26.3332 2.00000
9 -24.5802 2.00000
10 -24.5802 2.00000
11 -24.3333 2.00000
12 -24.3331 2.00000
13 -24.1047 2.00000
14 -24.1044 2.00000
15 -24.0388 2.00000
16 -24.0387 2.00000
17 -24.0246 2.00000
18 -24.0246 2.00000
19 -23.8920 2.00000
20 -23.8916 2.00000
21 -23.8147 2.00000
22 -23.8145 2.00000
23 -23.7627 2.00000
24 -23.7618 2.00000
25 -23.6176 2.00000
26 -23.6176 2.00000
27 -23.5389 2.00000
28 -23.5388 2.00000
29 -23.4413 2.00000
30 -23.4410 2.00000
31 -23.4096 2.00000
32 -23.4093 2.00000
33 -23.2818 2.00000
34 -23.2816 2.00000
35 -23.2325 2.00000
36 -23.2315 2.00000
37 -23.1749 2.00000
38 -23.1743 2.00000
39 -23.1239 2.00000
40 -23.1236 2.00000
41 -23.1151 2.00000
42 -23.1144 2.00000
43 -23.0486 2.00000
44 -23.0412 2.00000
45 -23.0347 2.00000
46 -23.0287 2.00000
47 -22.9664 2.00000
48 -22.9651 2.00000
49 -22.9078 2.00000
50 -22.9078 2.00000
51 -22.8869 2.00000
52 -22.8859 2.00000
53 -22.8686 2.00000
54 -22.8676 2.00000
55 -22.8110 2.00000
56 -22.8102 2.00000
57 -22.7011 2.00000
58 -22.7010 2.00000
59 -22.6680 2.00000
60 -22.6677 2.00000
61 -22.5888 2.00000
62 -22.5887 2.00000
63 -22.4444 2.00000
64 -22.4444 2.00000
65 -22.3027 2.00000
66 -22.3024 2.00000
67 -22.2631 2.00000
68 -22.2629 2.00000
69 -22.0948 2.00000
70 -22.0947 2.00000
71 -22.0624 2.00000
72 -22.0624 2.00000
73 -22.0166 2.00000
74 -22.0165 2.00000
75 -21.9671 2.00000
76 -21.9671 2.00000
77 -21.6468 2.00000
78 -21.6468 2.00000
79 -21.3141 2.00000
80 -21.3141 2.00000
81 -14.3151 2.00000
82 -14.3150 2.00000
83 -13.1572 2.00000
84 -13.1568 2.00000
85 -12.8125 2.00000
86 -12.8121 2.00000
87 -12.6993 2.00000
88 -12.6990 2.00000
89 -12.5504 2.00000
90 -12.5451 2.00000
91 -12.4056 2.00000
92 -12.4017 2.00000
93 -12.3080 2.00000
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409 4.5508 0.00000
410 4.5781 0.00000
411 4.6045 0.00000
412 4.6310 0.00000
413 4.6470 0.00000
414 4.6978 0.00000
415 4.7180 0.00000
416 4.7297 0.00000
417 4.7378 0.00000
418 4.7680 0.00000
419 4.7944 0.00000
420 4.7946 0.00000
421 4.8148 0.00000
422 4.8495 0.00000
423 4.8679 0.00000
424 4.8981 0.00000
425 4.9090 0.00000
426 4.9317 0.00000
427 4.9414 0.00000
428 4.9550 0.00000
429 4.9927 0.00000
430 5.0106 0.00000
431 5.0403 0.00000
432 5.0489 0.00000
433 5.0599 0.00000
434 5.0906 0.00000
435 5.1338 0.00000
436 5.1406 0.00000
437 5.1608 0.00000
438 5.1792 0.00000
439 5.2069 0.00000
440 5.2194 0.00000
441 5.2476 0.00000
442 5.2700 0.00000
443 5.3119 0.00000
444 5.3179 0.00000
445 5.3355 0.00000
446 5.3583 0.00000
447 5.3786 0.00000
448 5.3939 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
43.526 49.993 0.009 -0.015 -0.006 0.012 -0.020 -0.009
49.993 57.424 0.010 -0.017 -0.007 0.014 -0.023 -0.010
0.009 0.010 8.855 0.002 0.003 11.993 0.003 0.003
-0.015 -0.017 0.002 8.858 -0.003 0.003 11.996 -0.004
-0.006 -0.007 0.003 -0.003 8.859 0.003 -0.004 11.998
0.012 0.014 11.993 0.003 0.003 16.262 0.004 0.005
-0.020 -0.023 0.003 11.996 -0.004 0.004 16.266 -0.005
-0.009 -0.010 0.003 -0.004 11.998 0.005 -0.005 16.269
total augmentation occupancy for first ion, spin component: 1
56.356 -44.964 -0.325 0.949 0.822 0.283 -0.700 -0.562
-44.964 36.808 0.233 -0.735 -0.663 -0.223 0.559 0.457
-0.325 0.233 9.155 0.739 0.773 -4.572 -0.443 -0.471
0.949 -0.735 0.739 10.093 -0.788 -0.443 -5.132 0.480
0.822 -0.663 0.773 -0.788 10.160 -0.471 0.480 -5.168
0.283 -0.223 -4.572 -0.443 -0.471 2.435 0.271 0.289
-0.700 0.559 -0.443 -5.132 0.480 0.271 2.776 -0.294
-0.562 0.457 -0.471 0.480 -5.168 0.289 -0.294 2.804
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102424
Edisp (eV): -9.38048
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 136850.13861139069.91783************ -0.00000 -0.00000 -414.10774
Hartree147751.82458148467.53058************ -0.00000 -0.00000 28.86991
E(xc) -2946.63809 -2937.18062 -2939.63897 -0.00000 -0.00000 -1.68464
Local ************************279560.59624 0.00000 -0.00000 244.19530
n-local -1698.69916 -1691.24108 -1685.51231 0.00000 -0.00000 -8.19190
augment 442.37709 415.58453 417.65893 -0.00000 0.00000 9.59509
Kinetic 12524.38223 12113.57010 12145.06273 -0.00000 0.00000 141.37467
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.74977 -12.83440 -9.90544 0.00000 -0.00000 -0.23755
-------------------------------------------------------------------------------------
Total -8.30868 -7.31500 -9.50380 0.00000 0.00000 -0.18686
in kB -2.90823 -2.56041 -3.32654 0.00000 0.00000 -0.06540
external pressure = -2.93 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.311E+02 0.462E-10 0.752E+02 0.177E-12 0.200E-12 -.682E-12 -.311E+02 0.000E+00 -.751E+02 -.175E-03 0.173E-12 -.380E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.17149 4.96010 4.19615 0.008682 0.310501 -0.119547
21.97194 2.25037 4.19615 0.008682 -0.310501 -0.119547
1.41441 1.40188 4.31700 -0.397236 0.239820 0.200857
15.21486 5.80859 4.31700 -0.397236 -0.239820 0.200857
10.88207 1.38904 8.57103 0.087818 -0.012453 -0.384051
24.68252 5.82143 8.57103 0.087818 0.012453 -0.384051
3.82223 4.99825 8.65458 -0.063285 -0.033185 -0.961191
17.62268 2.21222 8.65458 -0.063285 0.033185 -0.961191
2.13191 2.53452 5.02967 -0.045539 -0.208173 0.040671
15.93236 4.67595 5.02967 -0.045539 0.208173 0.040671
7.55032 5.00765 5.52523 -0.097757 -0.264887 -0.335885
21.35077 2.20282 5.52523 -0.097757 0.264887 -0.335885
9.61320 5.27175 4.20763 -0.286682 -0.082628 -0.024574
23.41365 1.93872 4.20763 -0.286682 0.082628 -0.024574
7.88045 3.68998 3.46180 0.152455 -0.022434 0.283930
21.68090 3.52049 3.46180 0.152455 0.022434 0.283930
26.13272 6.99123 3.20193 0.143932 0.037388 -0.032754
12.33227 0.21924 3.20193 0.143932 -0.037388 -0.032754
0.99992 3.34619 7.53097 0.031458 0.094511 0.047251
14.80037 3.86428 7.53097 0.031458 -0.094511 0.047251
26.91431 4.17453 3.45554 0.086981 -0.179769 -0.119266
13.11386 3.03594 3.45554 0.086981 0.179769 -0.119266
10.35953 2.47305 2.89596 -0.112707 0.145573 0.179316
24.15998 4.73742 2.89596 -0.112707 -0.145573 0.179316
4.74606 2.84364 5.76497 -0.342674 0.014311 0.225619
18.54651 4.36683 5.76497 -0.342674 -0.014311 0.225619
4.80295 3.21411 3.28454 0.532457 -0.083523 0.220489
18.60340 3.99636 3.28454 0.532457 0.083523 0.220489
2.32162 5.01795 4.19540 0.164097 0.001117 -0.390377
16.12207 2.19252 4.19540 0.164097 -0.001117 -0.390377
4.55634 6.04557 9.36340 0.126505 0.070155 0.150777
18.35679 1.16490 9.36340 0.126505 -0.070155 0.150777
7.56230 6.12341 3.32952 -0.282315 0.120224 -0.052054
21.36275 1.08706 3.32952 -0.282315 -0.120224 -0.052054
10.11577 2.44156 7.82037 0.062114 -0.024367 0.192105
23.91622 4.76891 7.82037 0.062114 0.024367 0.192105
1.89581 1.23388 2.95317 -0.037624 -0.026858 -0.070523
15.69626 5.97659 2.95317 -0.037624 0.026858 -0.070523
10.51518 1.27842 9.96635 0.058869 -0.029442 -0.055612
24.31563 5.93205 9.96635 0.058869 0.029442 -0.055612
4.33261 4.93403 7.19463 -0.103421 -0.012682 0.475723
18.13306 2.27644 7.19463 -0.103421 0.012682 0.475723
27.53267 1.75900 4.37651 0.216443 -0.115830 -0.093853
13.73222 5.45147 4.37651 0.216443 0.115830 -0.093853
12.37342 1.75098 8.43041 -0.039170 0.032761 0.089656
26.17387 5.45949 8.43041 -0.039170 -0.032761 0.089656
2.35915 5.33574 8.61520 0.049016 -0.040623 0.007052
16.15960 1.87473 8.61520 0.049016 0.040623 0.007052
1.59079 0.14067 5.11674 -0.008715 0.002832 0.029747
15.39124 7.06980 5.11674 -0.008715 -0.002832 0.029747
10.69853 0.09543 7.80783 0.062856 0.046995 0.131558
24.49898 7.11504 7.80783 0.062856 -0.046995 0.131558
3.97073 3.64489 9.23809 -0.034596 -0.103080 0.212884
17.77118 3.56558 9.23809 -0.034596 0.103080 0.212884
11.09467 3.42326 5.53493 0.071494 -0.235048 0.433369
24.89512 3.78721 5.53493 0.071494 0.235048 0.433369
1.80029 0.57393 7.85383 0.090444 -0.088902 0.134522
15.60074 6.63654 7.85383 0.090444 0.088902 0.134522
10.30460 0.57936 5.22584 -0.044010 0.013354 0.219912
24.10505 6.63111 5.22584 -0.044010 -0.013354 0.219912
12.81554 4.12862 9.60913 -0.041983 -0.116596 -0.070785
26.61599 3.08185 9.60913 -0.041983 0.116596 -0.070785
26.94906 5.75180 5.86054 0.046992 0.047408 0.144797
13.14861 1.45867 5.86054 0.046992 -0.047408 0.144797
12.86714 5.87736 7.26796 -0.034495 0.002345 -0.198627
26.66759 1.33311 7.26796 -0.034495 -0.002345 -0.198627
1.81830 2.36758 10.18118 0.105642 0.215491 -0.190198
15.61875 4.84289 10.18118 0.105642 -0.215491 -0.190198
5.12822 6.34397 2.79805 0.435652 0.315335 0.152953
18.92867 0.86650 2.79805 0.435652 -0.315335 0.152953
7.28345 6.68589 9.90087 -0.244521 -0.322333 -0.048122
21.08390 0.52458 9.90087 -0.244521 0.322333 -0.048122
7.48573 2.78612 7.23487 -0.118777 0.137473 -0.265340
21.28618 4.42435 7.23487 -0.118777 -0.137473 -0.265340
7.41436 7.16493 7.32898 0.054146 -0.051787 0.143855
21.21481 0.04554 7.32898 0.054146 0.051787 0.143855
4.75794 7.18769 5.91866 -0.052086 0.043931 -0.120530
18.55839 0.02278 5.91866 -0.052086 -0.043931 -0.120530
7.02874 3.50249 10.24310 -0.201330 -0.405524 0.613463
20.82919 3.70798 10.24310 -0.201330 0.405524 0.613463
5.13498 1.40072 8.37952 -0.118770 -0.090272 0.217375
18.93543 5.80975 8.37952 -0.118770 0.090272 0.217375
6.85923 1.35568 4.64530 0.195041 0.183975 -0.276042
20.65968 5.85479 4.64530 0.195041 -0.183975 -0.276042
9.32569 4.98002 8.63770 0.013815 -0.083737 -0.139834
23.12614 2.23045 8.63770 0.013815 0.083737 -0.139834
13.54360 7.00922 9.91268 -0.130972 0.091663 0.030596
27.34405 0.20125 9.91268 -0.130972 -0.091663 0.030596
26.76892 6.78627 2.49331 -0.029539 -0.018495 0.139471
12.96847 0.42420 2.49331 -0.029539 0.018495 0.139471
1.44728 3.12021 6.68834 -0.036380 -0.035469 -0.022909
15.24773 4.09026 6.68834 -0.036380 0.035469 -0.022909
26.56290 0.55807 3.68251 -0.044204 -0.094064 -0.092522
12.76245 6.65240 3.68251 -0.044204 0.094064 -0.092522
1.48040 4.13321 7.92794 0.017441 -0.025697 -0.048311
15.28085 3.07726 7.92794 0.017441 0.025697 -0.048311
27.16531 3.32154 3.93682 -0.079160 0.119820 -0.124630
13.36486 3.88893 3.93682 -0.079160 -0.119820 -0.124630
26.65893 3.85949 2.57108 -0.077666 0.025464 0.111013
12.85848 3.35098 2.57108 -0.077666 -0.025464 0.111013
9.50182 2.90839 3.15058 0.170329 -0.015801 -0.110437
23.30227 4.30208 3.15058 0.170329 0.015801 -0.110437
23.97242 5.23805 2.09302 -0.056825 0.260184 -0.155748
10.17197 1.97242 2.09302 -0.056825 -0.260184 -0.155748
26.68504 1.62483 6.33484 0.018787 0.025103 0.171426
12.88459 5.58564 6.33484 0.018787 -0.025103 0.171426
3.80238 2.49611 5.69253 0.372950 0.068358 0.116986
17.60283 4.71436 5.69253 0.372950 -0.068358 0.116986
4.65607 3.69327 6.37158 -0.119221 -0.110475 -0.033719
18.45652 3.51720 6.37158 -0.119221 0.110475 -0.033719
5.66762 3.00708 2.86789 -0.241278 0.225003 0.267882
19.46807 4.20339 2.86789 -0.241278 -0.225003 0.267882
4.91510 2.99367 4.34020 -0.121992 0.126365 -0.386953
18.71555 4.21680 4.34020 -0.121992 -0.126365 -0.386953
1.94640 4.14643 4.52127 0.037474 0.215808 0.124235
15.74685 3.06404 4.52127 0.037474 -0.215808 0.124235
7.35373 2.16117 4.34259 -0.052171 -0.190615 0.101042
21.15418 5.04930 4.34259 -0.052171 0.190615 0.101042
10.71865 3.17334 6.43409 0.079998 0.077701 -0.143596
24.51910 4.03713 6.43409 0.079998 -0.077701 -0.143596
10.57507 4.16887 5.16789 -0.117031 0.097714 -0.087225
24.37552 3.04160 5.16789 -0.117031 -0.097714 -0.087225
2.01144 6.87692 8.22742 0.018701 0.086042 -0.028841
15.81189 0.33355 8.22742 0.018701 -0.086042 -0.028841
10.04577 6.94520 4.79922 0.043204 -0.148135 -0.021824
23.84622 0.26527 4.79922 0.043204 0.148135 -0.021824
12.69697 3.25101 9.13019 -0.073366 0.082617 0.033544
26.49742 3.95946 9.13019 -0.073366 -0.082617 0.033544
1.84794 0.46412 6.87888 -0.069031 0.001687 -0.008858
15.64839 6.74635 6.87888 -0.069031 -0.001687 -0.008858
10.36214 0.39684 6.21874 -0.070100 -0.004209 -0.165779
24.16259 6.81363 6.21874 -0.070100 0.004209 -0.165779
12.65976 3.93363 10.54542 0.033273 -0.000926 -0.008477
26.46021 3.27684 10.54542 0.033273 0.000926 -0.008477
0.00132 6.48285 5.81037 -0.065015 -0.051343 -0.017240
13.80177 0.72762 5.81037 -0.065015 0.051343 -0.017240
12.03817 6.40387 7.44342 -0.051063 -0.019460 -0.039208
25.83862 0.80660 7.44342 -0.051063 0.019460 -0.039208
2.62558 2.88369 9.87458 -0.113077 -0.054893 0.063016
16.42603 4.32678 9.87458 -0.113077 0.054893 0.063016
12.93493 1.60365 6.83200 0.030753 -0.019326 -0.117397
26.73538 5.60682 6.83200 0.030753 0.019326 -0.117397
6.48093 6.11647 3.10281 0.104162 0.119016 0.041193
20.28138 1.09400 3.10281 0.104162 -0.119016 0.041193
6.49187 6.10515 10.01650 0.260688 0.200586 -0.046074
20.29232 1.10532 10.01650 0.260688 -0.200586 -0.046074
8.41512 2.51133 7.46853 0.015100 0.064183 0.033358
22.21557 4.69914 7.46853 0.015100 -0.064183 0.033358
4.96725 0.08430 2.66601 -0.042141 -0.227061 0.012513
18.76770 7.12617 2.66601 -0.042141 0.227061 0.012513
7.22716 0.16203 10.57762 0.004712 0.143061 0.127800
21.02761 7.04844 10.57762 0.004712 -0.143061 0.127800
7.56454 3.62467 6.72081 0.064944 -0.041860 0.181669
21.36499 3.58580 6.72081 0.064944 0.041860 0.181669
7.68876 6.31651 6.93070 -0.031614 0.070720 -0.006070
21.48921 0.89396 6.93070 -0.031614 -0.070720 -0.006070
4.57959 6.34875 6.45160 0.006618 -0.129750 0.027830
18.38004 0.86172 6.45160 0.006618 0.129750 0.027830
6.81164 2.56954 10.45503 0.024678 0.508189 -0.275537
20.61209 4.64093 10.45503 0.024678 -0.508189 -0.275537
7.38527 7.02518 8.32940 0.129043 -0.082627 0.074021
21.18572 0.18529 8.32940 0.129043 0.082627 0.074021
4.81225 6.93174 4.98239 0.107360 0.045629 -0.052934
18.61270 0.27873 4.98239 0.107360 -0.045629 -0.052934
7.30851 3.48487 9.31532 0.177946 0.000199 -0.307556
21.10896 3.72560 9.31532 0.177946 -0.000199 -0.307556
4.75715 0.57094 8.76772 0.049256 0.175815 -0.036065
18.55760 6.63953 8.76772 0.049256 -0.175815 -0.036065
7.32927 0.57179 4.28052 0.019871 0.033841 0.078627
21.12972 6.63868 4.28052 0.019871 -0.033841 0.078627
9.92743 4.21298 8.68758 -0.100020 0.012901 -0.067120
23.72788 2.99749 8.68758 -0.100020 -0.012901 -0.067120
1.88022 5.87012 4.50810 0.014124 -0.130984 0.208024
15.68067 1.34035 4.50810 0.014124 0.130984 0.208024
9.89642 5.77346 8.64018 -0.113823 0.055020 -0.052247
23.69687 1.43701 8.64018 -0.113823 -0.055020 -0.052247
4.66750 2.21166 8.72151 0.091916 -0.141749 -0.019014
18.46795 4.99881 8.72151 0.091916 0.141749 -0.019014
12.81950 6.89914 10.55666 0.039677 -0.003187 -0.161104
26.61995 0.31133 10.55666 0.039677 0.003187 -0.161104
13.24322 0.58186 9.35685 0.007945 -0.082805 0.076791
27.04367 6.62861 9.35685 0.007945 0.082805 0.076791
15.79272 5.16271 11.07380 0.044253 0.139665 0.104124
1.99227 2.04776 11.07380 0.044253 -0.139665 0.104124
11.70808 1.82218 4.45652 0.113737 0.056829 -0.143702
25.50853 5.38829 4.45652 0.113737 -0.056829 -0.143702
3.96919 4.97280 3.23292 -0.335453 -0.344729 0.178305
17.76964 2.23767 3.23292 -0.335453 0.344729 0.178305
6.14588 1.33681 6.65186 -0.044758 -0.001271 -0.104657
19.94633 5.87366 6.65186 -0.044758 0.001271 -0.104657
14.21938 5.41003 8.74275 0.027745 -0.026450 -0.016432
0.41893 1.80044 8.74275 0.027745 0.026450 -0.016432
-----------------------------------------------------------------------------------
total drift: -0.001552 0.000000 0.000095
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1008.6336617947 eV
energy without entropy= -1008.6336617947 energy(sigma->0) = -1008.63366179
d Force = 0.7556730E-01[ 0.185E-02, 0.149E+00] d Energy = 0.7546267E-01 0.105E-03
d Force =-0.1706354E+02[-0.150E+02,-0.191E+02] d Ewald =-0.1706226E+02-0.128E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.6253991E-01 (-0.3276048E+01)
number of electron 640.0000025 magnetization
augmentation part 48.6917085 magnetization
free energy = -0.999315721833E+03 energy without entropy= -0.999315721833E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.6016423E-01 (-0.6720844E-01)
number of electron 640.0000025 magnetization
augmentation part 48.6937381 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9376
0.9376
free energy = -0.999375886060E+03 energy without entropy= -0.999375886060E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.3669076E-02 (-0.1234869E-02)
number of electron 640.0000025 magnetization
augmentation part 48.6929634 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3744
1.0366 1.7123
free energy = -0.999372216984E+03 energy without entropy= -0.999372216984E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1229981E-02 (-0.7728295E-03)
number of electron 640.0000025 magnetization
augmentation part 48.6930019 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3681
2.1766 0.9638 0.9638
free energy = -0.999370987003E+03 energy without entropy= -0.999370987003E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.3081800E-04 (-0.1490021E-03)
number of electron 640.0000025 magnetization
augmentation part 48.6929663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3515
2.4346 1.0715 1.0715 0.8285
free energy = -0.999371017821E+03 energy without entropy= -0.999371017821E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.6667816E-04 (-0.3359635E-04)
number of electron 640.0000025 magnetization
augmentation part 48.6930562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3564
2.4890 1.1360 1.1360 1.0105 1.0105
free energy = -0.999371084499E+03 energy without entropy= -0.999371084499E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.6277714E-04 (-0.3392116E-05)
number of electron 640.0000025 magnetization
augmentation part 48.6932391 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4038
2.7014 1.7953 0.9994 0.9994 1.0985 0.8287
free energy = -0.999371147277E+03 energy without entropy= -0.999371147277E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.8267123E-04 (-0.1967996E-05)
number of electron 640.0000025 magnetization
augmentation part 48.6931812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3567
2.6218 1.8513 1.0287 1.0287 1.0717 0.9474 0.9474
free energy = -0.999371229948E+03 energy without entropy= -0.999371229948E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.5120099E-04 (-0.4397888E-06)
number of electron 640.0000025 magnetization
augmentation part 48.6932053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3950
2.6385 2.1817 1.2849 1.2849 0.9965 0.9965 0.9227 0.8545
free energy = -0.999371281149E+03 energy without entropy= -0.999371281149E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.7255812E-04 (-0.2574196E-06)
number of electron 640.0000025 magnetization
augmentation part 48.6932566 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4655
3.0487 2.4982 1.5801 1.0033 1.0033 1.3299 0.9492 0.9492 0.8279
free energy = -0.999371353707E+03 energy without entropy= -0.999371353707E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.6997513E-04 (-0.4669785E-06)
number of electron 640.0000025 magnetization
augmentation part 48.6932768 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5699
3.8200 2.5407 1.8711 1.3154 1.3154 1.0086 1.0086 1.0527 0.8830 0.8830
free energy = -0.999371423682E+03 energy without entropy= -0.999371423682E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.4814871E-04 (-0.3882294E-06)
number of electron 640.0000025 magnetization
augmentation part 48.6932813 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5660
4.2824 2.4755 1.9900 1.4072 1.4072 0.9976 0.9976 0.9049 0.9049 0.9294
0.9294
free energy = -0.999371471831E+03 energy without entropy= -0.999371471831E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1413868E-04 ( 0.4904765E-08)
number of electron 640.0000025 magnetization
augmentation part 48.6932911 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5687
4.8838 2.5065 1.9732 1.3584 1.3584 1.0319 1.0319 1.0020 1.0020 0.9761
0.8498 0.8498
free energy = -0.999371485969E+03 energy without entropy= -0.999371485969E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.6442351E-05 ( 0.1005372E-06)
number of electron 640.0000025 magnetization
augmentation part 48.6932911 magnetization
free energy = -0.999371492412E+03 energy without entropy= -0.999371492412E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.3777 2 -99.3777 3 -98.7672 4 -98.7672 5 -97.9876
6 -97.9876 7 -98.0934 8 -98.0934 9 -78.6157 10 -78.6157
11 -78.7938 12 -78.7938 13 -78.8657 14 -78.8657 15 -79.0597
16 -79.0597 17 -79.3747 18 -79.3747 19 -78.1915 20 -78.1915
21 -79.1883 22 -79.1883 23 -79.6546 24 -79.6546 25 -79.4519
26 -79.4519 27 -79.9844 28 -79.9844 29 -79.7065 30 -79.7065
31 -77.5671 32 -77.5671 33 -79.6765 34 -79.6765 35 -77.7774
36 -77.7774 37 -78.0901 38 -78.0901 39 -77.3180 40 -77.3180
41 -77.8479 42 -77.8479 43 -78.4807 44 -78.4807 45 -77.8709
46 -77.8709 47 -77.7108 48 -77.7108 49 -78.5586 50 -78.5586
51 -77.7780 52 -77.7780 53 -77.7985 54 -77.7985 55 -78.5021
56 -78.5021 57 -77.9715 58 -77.9715 59 -78.5516 60 -78.5516
61 -78.5446 62 -78.5446 63 -78.5398 64 -78.5398 65 -78.2973
66 -78.2973 67 -78.6242 68 -78.6242 69 -78.9687 70 -78.9687
71 -77.8909 72 -77.8909 73 -78.4993 74 -78.4993 75 -77.9610
76 -77.9610 77 -78.7584 78 -78.7584 79 -76.9508 80 -76.9508
81 -78.1582 82 -78.1582 83 -79.3587 84 -79.3587 85 -76.6610
86 -76.6610 87 -78.7279 88 -78.7279 89 -43.4933 90 -43.4933
91 -42.0305 92 -42.0305 93 -42.2961 94 -42.2961 95 -41.3177
96 -41.3177 97 -42.1018 98 -42.1018 99 -43.3594 100 -43.3594
101 -42.9006 102 -42.9006 103 -43.8196 104 -43.8196 105 -42.2059
106 -42.2059 107 -42.6134 108 -42.6134 109 -41.7563 110 -41.7563
111 -43.9203 112 -43.9203 113 -42.1324 114 -42.1324 115 -42.7249
116 -42.7249 117 -42.8399 118 -42.8399 119 -41.6347 120 -41.6347
121 -42.1578 122 -42.1578 123 -41.1355 124 -41.1355 125 -42.2578
126 -42.2578 127 -41.4845 128 -41.4845 129 -41.7468 130 -41.7468
131 -41.5360 132 -41.5360 133 -42.7404 134 -42.7404 135 -42.2820
136 -42.2820 137 -41.5011 138 -41.5011 139 -41.5906 140 -41.5906
141 -41.5806 142 -41.5806 143 -41.7757 144 -41.7757 145 -41.3504
146 -41.3504 147 -41.6576 148 -41.6576 149 -43.3918 150 -43.3918
151 -42.0819 152 -42.0819 153 -42.0823 154 -42.0823 155 -41.7874
156 -41.7874 157 -41.5959 158 -41.5959 159 -41.2740 160 -41.2740
161 -40.8300 162 -40.8300 163 -42.9759 164 -42.9759 165 -40.8591
166 -40.8591 167 -41.6047 168 -41.6047 169 -42.9668 170 -42.9668
171 -40.6679 172 -40.6679 173 -42.4886 174 -42.4886 175 -40.5686
176 -40.5686 177 -41.4317 178 -41.4317 179 -42.7418 180 -42.7418
181 -41.7284 182 -41.7284 183 -42.9023 184 -42.9023 185 -42.7275
186 -42.7275 187 -44.7499 188 -44.7499 189 -42.4244 190 -42.4244
191 -42.1573 192 -42.1573
E-fermi : -3.0998 XC(G=0): -3.5740 alpha+bet : -2.5444
Fermi energy: -3.0998077160
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.6873 2.00000
2 -27.6873 2.00000
3 -27.0868 2.00000
4 -27.0868 2.00000
5 -26.4109 2.00000
6 -26.4109 2.00000
7 -26.3582 2.00000
8 -26.3582 2.00000
9 -24.6370 2.00000
10 -24.6370 2.00000
11 -24.3627 2.00000
12 -24.3626 2.00000
13 -24.0948 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
43.535 50.004 0.009 -0.015 -0.006 0.013 -0.020 -0.008
50.004 57.436 0.011 -0.017 -0.006 0.015 -0.023 -0.009
0.009 0.011 8.856 0.002 0.003 11.995 0.003 0.003
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0.013 0.015 11.995 0.003 0.003 16.264 0.004 0.004
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-0.008 -0.009 0.003 -0.004 12.001 0.004 -0.005 16.272
total augmentation occupancy for first ion, spin component: 1
56.244 -44.875 -0.313 0.990 0.898 0.278 -0.726 -0.602
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-0.602 0.489 -0.462 0.474 -5.198 0.284 -0.291 2.822
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102408
Edisp (eV): -9.39121
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 136894.42107139094.85088************ 0.00000 -0.00000 -410.88080
Hartree147764.08418148481.08420************ -0.00000 -0.00000 30.91480
E(xc) -2946.85221 -2937.45735 -2940.03732 -0.00000 -0.00000 -1.67447
Local ************************279597.27824 -0.00000 0.00000 239.55372
n-local -1698.98449 -1691.97815 -1686.06614 -0.00000 -0.00000 -8.13557
augment 442.17928 415.52409 418.17058 -0.00000 0.00000 9.51222
Kinetic 12521.34188 12113.60830 12152.74802 0.00000 0.00000 140.29507
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.73385 -12.82705 -9.91931 0.00000 0.00000 -0.23735
-------------------------------------------------------------------------------------
Total -6.27570 -6.60257 -8.97051 0.00000 0.00000 -0.65238
in kB -2.19663 -2.31105 -3.13988 0.00000 0.00000 -0.22835
external pressure = -2.55 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.330E+02 0.125E-09 0.723E+02 0.168E-11 0.194E-12 0.369E-12 -.330E+02 0.000E+00 -.723E+02 0.902E-03 0.817E-12 0.910E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.16853 4.96114 4.18932 -0.076944 0.221990 -0.100914
21.96898 2.24933 4.18932 -0.076944 -0.221990 -0.100914
1.41165 1.40241 4.32096 -0.300176 0.163908 0.071704
15.21210 5.80806 4.32096 -0.300176 -0.163908 0.071704
10.88529 1.38754 8.56877 0.126358 0.013839 -0.279549
24.68574 5.82293 8.56877 0.126358 -0.013839 -0.279549
3.82136 4.99828 8.64738 0.104567 0.008142 -0.620767
17.62181 2.21219 8.64738 0.104567 -0.008142 -0.620767
2.13162 2.53247 5.02963 -0.031638 -0.133626 0.100247
15.93207 4.67800 5.02963 -0.031638 0.133626 0.100247
7.53527 5.01106 5.51335 -0.090768 -0.249192 -0.369686
21.33572 2.19941 5.51335 -0.090768 0.249192 -0.369686
9.61112 5.26153 4.21524 -0.237706 -0.031858 -0.052851
23.41157 1.94894 4.21524 -0.237706 0.031858 -0.052851
7.87632 3.69097 3.45172 0.161797 0.041620 0.317041
21.67677 3.51950 3.45172 0.161797 -0.041620 0.317041
26.13554 6.98923 3.20091 0.101082 0.079305 0.040194
12.33509 0.22124 3.20091 0.101082 -0.079305 0.040194
0.99683 3.34565 7.52905 0.064481 0.086316 0.009567
14.79728 3.86482 7.52905 0.064481 -0.086316 0.009567
26.91754 4.17415 3.45061 0.069627 -0.180622 -0.063272
13.11709 3.03632 3.45061 0.069627 0.180622 -0.063272
10.36036 2.47984 2.89119 -0.047355 0.054856 0.094303
24.16081 4.73063 2.89119 -0.047355 -0.054856 0.094303
4.73753 2.84114 5.77310 -0.190983 -0.085895 0.191089
18.53798 4.36933 5.77310 -0.190983 0.085895 0.191089
4.81253 3.20718 3.29134 0.254596 0.023759 0.286854
18.61298 4.00329 3.29134 0.254596 -0.023759 0.286854
2.31910 5.01920 4.18986 -0.014810 -0.005029 -0.243702
16.11955 2.19127 4.18986 -0.014810 0.005029 -0.243702
4.55619 6.04629 9.36229 0.056103 -0.036717 0.055111
18.35664 1.16418 9.36229 0.056103 0.036717 0.055111
7.57229 6.12770 3.31586 -0.177216 0.113149 0.010591
21.37274 1.08277 3.31586 -0.177216 -0.113149 0.010591
10.11826 2.44067 7.82451 0.013353 0.012926 0.132151
23.91871 4.76980 7.82451 0.013353 -0.012926 0.132151
1.89696 1.22884 2.95891 -0.053605 -0.019285 -0.069468
15.69741 5.98163 2.95891 -0.053605 0.019285 -0.069468
10.52239 1.27588 9.96458 0.039727 -0.042938 -0.008309
24.32284 5.93459 9.96458 0.039727 0.042938 -0.008309
4.33434 4.93281 7.19486 -0.071978 0.021194 0.336113
18.13479 2.27766 7.19486 -0.071978 -0.021194 0.336113
27.53363 1.76199 4.37593 0.097847 -0.092968 -0.083094
13.73318 5.44848 4.37593 0.097847 0.092968 -0.083094
12.37592 1.75091 8.42876 -0.010676 0.034138 0.057059
26.17637 5.45956 8.42876 -0.010676 -0.034138 0.057059
2.36132 5.33667 8.61184 -0.066145 -0.031991 -0.040434
16.16177 1.87380 8.61184 -0.066145 0.031991 -0.040434
1.58344 0.14187 5.12139 -0.002618 -0.043099 0.071665
15.38389 7.06860 5.12139 -0.002618 0.043099 0.071665
10.70123 0.09505 7.80814 0.049732 -0.007550 0.064154
24.50168 7.11542 7.80814 0.049732 0.007550 0.064154
3.96955 3.64363 9.23272 -0.049926 -0.051219 0.174317
17.77000 3.56684 9.23272 -0.049926 0.051219 0.174317
11.09762 3.42106 5.53820 0.014084 -0.061922 0.265635
24.89807 3.78941 5.53820 0.014084 0.061922 0.265635
1.80165 0.57570 7.85634 0.090043 -0.088649 0.094339
15.60210 6.63477 7.85634 0.090043 0.088649 0.094339
10.30385 0.58254 5.22267 -0.059217 -0.053001 0.162302
24.10430 6.62793 5.22267 -0.059217 0.053001 0.162302
12.81264 4.12863 9.60906 -0.042701 -0.123364 -0.079848
26.61309 3.08184 9.60906 -0.042701 0.123364 -0.079848
26.94967 5.75106 5.85851 0.029503 0.030994 0.137269
13.14922 1.45941 5.85851 0.029503 -0.030994 0.137269
12.86886 5.87827 7.26746 -0.010132 0.008809 -0.148312
26.66931 1.33220 7.26746 -0.010132 -0.008809 -0.148312
1.81710 2.37423 10.18362 0.039190 0.178815 -0.179610
15.61755 4.83624 10.18362 0.039190 -0.178815 -0.179610
5.13445 6.33783 2.80945 0.413799 0.171941 0.188926
18.93490 0.87264 2.80945 0.413799 -0.171941 0.188926
7.28759 6.68343 9.90387 -0.159612 -0.143005 0.037526
21.08804 0.52704 9.90387 -0.159612 0.143005 0.037526
7.48826 2.78547 7.23125 -0.128780 0.081989 -0.232049
21.28871 4.42500 7.23125 -0.128780 -0.081989 -0.232049
7.41551 7.16679 7.33103 0.065550 -0.062854 0.140120
21.21596 0.04368 7.33103 0.065550 0.062854 0.140120
4.75849 7.18929 5.91694 -0.068488 -0.044632 -0.086133
18.55894 0.02118 5.91694 -0.068488 0.044632 -0.086133
7.02206 3.49614 10.25119 -0.018931 0.066774 0.297918
20.82251 3.71433 10.25119 -0.018931 -0.066774 0.297918
5.14027 1.40011 8.38582 -0.096142 -0.091660 0.170783
18.94072 5.81036 8.38582 -0.096142 0.091660 0.170783
6.85894 1.35753 4.64491 0.163448 0.101740 -0.243164
20.65939 5.85294 4.64491 0.163448 -0.101740 -0.243164
9.32208 4.97776 8.62022 -0.019832 -0.058889 -0.144407
23.12253 2.23271 8.62022 -0.019832 0.058889 -0.144407
13.54046 7.00961 9.91510 -0.111987 0.103900 -0.016266
27.34091 0.20086 9.91510 -0.111987 -0.103900 -0.016266
26.77498 6.77969 2.49846 0.022085 -0.020344 0.091514
12.97453 0.43078 2.49846 0.022085 0.020344 0.091514
1.44577 3.11510 6.68739 -0.057809 -0.029857 0.004403
15.24622 4.09537 6.68739 -0.057809 0.029857 0.004403
26.56157 0.55931 3.68193 -0.048270 -0.133051 -0.121071
12.76112 6.65116 3.68193 -0.048270 0.133051 -0.121071
1.48190 4.13143 7.92211 0.003417 -0.018889 -0.029771
15.28235 3.07904 7.92211 0.003417 0.018889 -0.029771
27.16435 3.32000 3.93385 -0.070044 0.139092 -0.144387
13.36390 3.89047 3.93385 -0.070044 -0.139092 -0.144387
26.64541 3.85838 2.57226 -0.077696 0.005608 0.068392
12.84496 3.35209 2.57226 -0.077696 -0.005608 0.068392
9.50390 2.91193 3.14797 0.103449 0.018562 -0.096631
23.30435 4.29854 3.14797 0.103449 -0.018562 -0.096631
23.96582 5.24908 2.09918 -0.040295 0.213030 -0.081917
10.16537 1.96139 2.09918 -0.040295 -0.213030 -0.081917
26.68565 1.63085 6.33802 0.016348 0.044952 0.112696
12.88520 5.57962 6.33802 0.016348 -0.044952 0.112696
3.79834 2.48888 5.70464 0.300480 0.070282 0.105364
17.59879 4.72159 5.70464 0.300480 -0.070282 0.105364
4.65688 3.68373 6.38117 -0.159850 -0.029228 -0.013134
18.45733 3.52674 6.38117 -0.159850 0.029228 -0.013134
5.68131 3.02744 2.88445 0.017545 0.137420 0.154348
19.48176 4.18303 2.88445 0.017545 -0.137420 0.154348
4.91572 2.98972 4.34288 -0.098836 0.087240 -0.354279
18.71617 4.22075 4.34288 -0.098836 -0.087240 -0.354279
1.93917 4.14778 4.52044 0.105085 0.316232 0.071054
15.73962 3.06269 4.52044 0.105085 -0.316232 0.071054
7.35302 2.16089 4.34203 -0.012947 -0.139255 0.075225
21.15347 5.04958 4.34203 -0.012947 0.139255 0.075225
10.71737 3.17587 6.43307 0.060909 0.028684 -0.040887
24.51782 4.03460 6.43307 0.060909 -0.028684 -0.040887
10.57416 4.16706 5.16726 -0.034159 -0.022056 -0.035241
24.37461 3.04341 5.16726 -0.034159 0.022056 -0.035241
2.01183 6.87571 8.22293 0.019984 0.087855 -0.003895
15.81228 0.33476 8.22293 0.019984 -0.087855 -0.003895
10.04774 6.94654 4.79572 0.053991 -0.100176 -0.004147
23.84819 0.26393 4.79572 0.053991 0.100176 -0.004147
12.69726 3.25050 9.12896 -0.076951 0.093275 0.051903
26.49771 3.95997 9.12896 -0.076951 -0.093275 0.051903
1.84457 0.46857 6.88013 -0.073958 0.007152 0.014686
15.64502 6.74190 6.88013 -0.073958 -0.007152 0.014686
10.36290 0.39589 6.21354 -0.064462 0.009704 -0.126847
24.16335 6.81458 6.21354 -0.064462 -0.009704 -0.126847
12.65821 3.93384 10.54577 0.036160 -0.008180 -0.018190
26.45866 3.27663 10.54577 0.036160 0.008180 -0.018190
-0.00363 6.48643 5.81190 -0.037404 -0.029548 -0.026099
13.79682 0.72404 5.81190 -0.037404 0.029548 -0.026099
12.03946 6.40352 7.44063 -0.071925 -0.007247 -0.027404
25.83991 0.80695 7.44063 -0.071925 0.007247 -0.027404
2.62362 2.88539 9.87190 -0.057985 -0.018666 0.052271
16.42407 4.32508 9.87190 -0.057985 0.018666 0.052271
12.93500 1.60652 6.82916 0.023588 -0.012036 -0.097481
26.73545 5.60395 6.82916 0.023588 0.012036 -0.097481
6.49246 6.12778 3.10447 0.028745 0.069826 0.001236
20.29291 1.08269 3.10447 0.028745 -0.069826 0.001236
6.49452 6.10839 10.01740 0.165292 0.137387 -0.031423
20.29497 1.10208 10.01740 0.165292 -0.137387 -0.031423
8.41666 2.50991 7.46740 0.017582 0.070976 0.032528
22.21711 4.70056 7.46740 0.017582 -0.070976 0.032528
4.96364 0.07265 2.67146 -0.070097 -0.077998 -0.012786
18.76409 7.13782 2.67146 -0.070097 0.077998 -0.012786
7.22988 0.16589 10.57856 0.009934 0.028678 0.016681
21.03033 7.04458 10.57856 0.009934 -0.028678 0.016681
7.56639 3.62568 6.72345 0.071503 0.007346 0.146508
21.36684 3.58479 6.72345 0.071503 -0.007346 0.146508
7.68832 6.31830 6.93224 -0.027912 0.064180 -0.000433
21.48877 0.89217 6.93224 -0.027912 -0.064180 -0.000433
4.58191 6.34752 6.45006 0.019518 -0.060151 -0.007584
18.38236 0.86295 6.45006 0.019518 0.060151 -0.007584
6.80263 2.57102 10.44753 -0.083258 0.045844 -0.186876
20.60308 4.63945 10.44753 -0.083258 -0.045844 -0.186876
7.38766 7.02759 8.33179 0.124299 -0.091989 0.077929
21.18811 0.18288 8.33179 0.124299 0.091989 0.077929
4.82103 6.93116 4.98129 0.107962 0.050563 -0.048842
18.62148 0.27931 4.98129 0.107962 -0.050563 -0.048842
7.31549 3.49397 9.32298 0.110466 -0.006121 -0.083611
21.11594 3.71650 9.32298 0.110466 0.006121 -0.083611
4.75328 0.57239 8.76767 0.049057 0.130893 -0.022461
18.55373 6.63808 8.76767 0.049057 -0.130893 -0.022461
7.32663 0.57199 4.28008 0.023634 0.060781 0.078884
21.12708 6.63848 4.28008 0.023634 -0.060781 0.078884
9.92537 4.21420 8.68728 -0.076751 -0.014505 -0.068328
23.72582 2.99627 8.68728 -0.076751 0.014505 -0.068328
1.87675 5.87298 4.50967 0.084214 -0.215868 0.150536
15.67720 1.33749 4.50967 0.084214 0.215868 0.150536
9.88787 5.77438 8.63769 -0.108808 0.056653 -0.051582
23.68832 1.43609 8.63769 -0.108808 -0.056653 -0.051582
4.66577 2.21013 8.71796 0.083174 -0.099475 -0.000465
18.46622 5.00034 8.71796 0.083174 0.099475 -0.000465
12.80758 6.89949 10.54836 0.020999 -0.001927 -0.139228
26.60803 0.31098 10.54836 0.020999 0.001927 -0.139228
13.24652 0.58243 9.35471 0.009248 -0.100329 0.100055
27.04697 6.62804 9.35471 0.009248 0.100329 0.100055
15.80043 5.16735 11.07039 0.047078 0.141745 0.100293
1.99998 2.04312 11.07039 0.047078 -0.141745 0.100293
11.71171 1.82472 4.45294 0.102756 0.049572 -0.116719
25.51216 5.38575 4.45294 0.102756 -0.049572 -0.116719
3.97361 4.96482 3.24914 -0.277488 -0.296122 0.133683
17.77406 2.24565 3.24914 -0.277488 0.296122 0.133683
6.14720 1.33429 6.65203 -0.065285 0.028175 -0.084130
19.94765 5.87618 6.65203 -0.065285 -0.028175 -0.084130
14.21780 5.40958 8.74600 0.037160 -0.024002 -0.009484
0.41735 1.80089 8.74600 0.037160 0.024002 -0.009484
-----------------------------------------------------------------------------------
total drift: -0.002622 0.000000 0.002264
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1008.7627038775 eV
energy without entropy= -1008.7627038775 energy(sigma->0) = -1008.76270388
d Force = 0.1291104E+00[ 0.104E+00, 0.154E+00] d Energy = 0.1290421E+00 0.683E-04
d Force =-0.3146867E+02[-0.307E+02,-0.322E+02] d Ewald =-0.3146943E+02 0.766E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.129042 1 .order -0.129110 -0.153833 -0.104388
(g-gl).g = 0.666E+00 g.g = 0.752E+00 gl.gl = 0.561E+00
g(Force) = 0.752E+00 g(Stress)= 0.000E+00 ortho = 0.436E-02
gamma = 1.18899
trial = 0.20312
opt step = 0.63196 (harmonic = 0.63196) maximal distance =0.06332276
next E = -1008.872966 (d E = -0.23930)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1658901E+00 (-0.1457405E+02)
number of electron 640.0000030 magnetization
augmentation part 48.7105871 magnetization
free energy = -0.999205595899E+03 energy without entropy= -0.999205595899E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.2755815E+00 (-0.3072436E+00)
number of electron 640.0000030 magnetization
augmentation part 48.7296988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9233
0.9233
free energy = -0.999481177429E+03 energy without entropy= -0.999481177429E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.1680680E-01 (-0.5805854E-02)
number of electron 640.0000030 magnetization
augmentation part 48.7166360 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3623
1.0385 1.6861
free energy = -0.999464370625E+03 energy without entropy= -0.999464370625E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.5459877E-02 (-0.3623216E-02)
number of electron 640.0000030 magnetization
augmentation part 48.7131391 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3650
2.1601 0.9675 0.9675
free energy = -0.999458910747E+03 energy without entropy= -0.999458910747E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1291861E-03 (-0.6968462E-03)
number of electron 640.0000030 magnetization
augmentation part 48.7139067 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3488
2.4357 1.0657 1.0657 0.8282
free energy = -0.999459039934E+03 energy without entropy= -0.999459039934E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.3027230E-03 (-0.1547136E-03)
number of electron 640.0000030 magnetization
augmentation part 48.7142054 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3650
2.5044 1.1477 1.1477 1.0126 1.0126
free energy = -0.999459342657E+03 energy without entropy= -0.999459342657E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.2280923E-03 (-0.1748986E-04)
number of electron 640.0000030 magnetization
augmentation part 48.7150730 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4050
2.7080 1.8249 1.0030 1.0030 1.0650 0.8262
free energy = -0.999459570749E+03 energy without entropy= -0.999459570749E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.2745653E-03 (-0.9766920E-05)
number of electron 640.0000030 magnetization
augmentation part 48.7149254 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3561
2.5966 1.7555 1.0274 1.0274 1.1792 0.9534 0.9534
free energy = -0.999459845314E+03 energy without entropy= -0.999459845314E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1561334E-03 (-0.2779988E-05)
number of electron 640.0000030 magnetization
augmentation part 48.7149523 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3567
2.6182 2.0226 1.2246 1.2246 0.9938 0.9938 0.9524 0.8233
free energy = -0.999460001448E+03 energy without entropy= -0.999460001448E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1949966E-03 (-0.9533783E-06)
number of electron 640.0000030 magnetization
augmentation part 48.7150394 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4612
3.0454 2.4969 1.4489 1.4489 0.9954 0.9954 0.9439 0.9439 0.8318
free energy = -0.999460196444E+03 energy without entropy= -0.999460196444E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2398570E-03 (-0.2785164E-05)
number of electron 640.0000030 magnetization
augmentation part 48.7150838 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5180
3.6004 2.5267 1.7496 1.1938 1.1938 1.0039 1.0039 1.1153 0.8964 0.8964
free energy = -0.999460436301E+03 energy without entropy= -0.999460436301E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1255230E-03 (-0.1955664E-05)
number of electron 640.0000030 magnetization
augmentation part 48.7150417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5135
4.0843 2.5247 1.7902 1.3062 1.3062 0.9806 0.9806 0.9695 0.8442 0.9310
0.9310
free energy = -0.999460561824E+03 energy without entropy= -0.999460561824E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.4758492E-04 (-0.1766442E-06)
number of electron 640.0000030 magnetization
augmentation part 48.7150853 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5564
4.7544 2.5353 1.9969 1.3381 1.3381 0.9762 0.8713 0.8713 1.0038 1.0038
0.9941 0.9941
free energy = -0.999460609409E+03 energy without entropy= -0.999460609409E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.3167798E-04 (-0.1565523E-07)
number of electron 640.0000030 magnetization
augmentation part 48.7151123 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6683
5.8127 2.6859 1.9033 1.9033 1.1711 1.1711 0.9962 0.9962 1.1474 1.1474
0.9370 0.9084 0.9084
free energy = -0.999460641087E+03 energy without entropy= -0.999460641087E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.3265135E-04 (-0.4106547E-07)
number of electron 640.0000030 magnetization
augmentation part 48.7151337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6788
6.1124 2.7435 2.3954 1.7378 1.2281 1.2281 1.0207 1.0207 1.1357 1.1357
1.1394 0.8862 0.8862 0.8338
free energy = -0.999460673738E+03 energy without entropy= -0.999460673738E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.9928059E-05 ( 0.9570177E-07)
number of electron 640.0000030 magnetization
augmentation part 48.7151337 magnetization
free energy = -0.999460683666E+03 energy without entropy= -0.999460683666E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
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11 -78.8410 12 -78.8410 13 -78.9686 14 -78.9686 15 -79.0957
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186 -42.7899 187 -44.7512 188 -44.7512 189 -42.4762 190 -42.4762
191 -42.1940 192 -42.1940
E-fermi : -3.1361 XC(G=0): -3.5702 alpha+bet : -2.5444
Fermi energy: -3.1360534879
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.0000 0.3333 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102426
Edisp (eV): -9.41405
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 136983.98607139145.20689************ 0.00000 0.00000 -403.46070
Hartree147785.86754148506.58295************ -0.00000 -0.00000 34.90520
E(xc) -2947.16894 -2937.90946 -2940.74757 0.00000 -0.00000 -1.65236
Local ************************279670.51565 0.00000 0.00000 229.82046
n-local -1699.29910 -1693.17221 -1686.89758 0.00000 -0.00000 -8.02786
augment 441.70830 415.33268 419.20151 0.00000 -0.00000 9.32630
Kinetic 12514.30852 12113.06363 12168.42366 -0.00000 0.00000 137.85578
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.69982 -12.80490 -9.94840 0.00000 0.00000 -0.23906
-------------------------------------------------------------------------------------
Total -2.33921 -5.24647 -8.34058 0.00000 0.00000 -1.47225
in kB -0.81878 -1.83638 -2.91939 0.00000 0.00000 -0.51532
external pressure = -1.86 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
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0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
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length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.342E+02 0.448E+02 -.103E+03 0.385E+02 -.517E+02 0.103E+03 -.444E+01 0.687E+01 -.372E+00 0.659E-05 -.495E-06 0.320E-04
0.232E+02 -.359E+02 -.114E+03 -.267E+02 0.421E+02 0.117E+03 0.358E+01 -.625E+01 -.233E+01 -.300E-04 0.229E-04 0.182E-04
0.232E+02 0.359E+02 -.114E+03 -.267E+02 -.421E+02 0.117E+03 0.358E+01 0.625E+01 -.233E+01 -.300E-04 -.229E-04 0.182E-04
0.601E+02 0.131E+02 -.205E+03 -.664E+02 -.141E+02 0.210E+03 0.637E+01 0.980E+00 -.530E+01 0.108E-04 0.106E-04 -.453E-04
0.601E+02 -.131E+02 -.205E+03 -.664E+02 0.141E+02 0.210E+03 0.637E+01 -.980E+00 -.530E+01 0.108E-04 -.106E-04 -.453E-04
-.207E+01 -.460E+02 -.934E+02 0.242E+00 0.515E+02 0.895E+02 0.181E+01 -.562E+01 0.410E+01 0.252E-04 0.139E-04 -.173E-05
-.207E+01 0.460E+02 -.934E+02 0.242E+00 -.515E+02 0.895E+02 0.181E+01 0.562E+01 0.410E+01 0.252E-04 -.139E-04 -.173E-05
-.191E+02 -.337E+02 -.228E+03 0.208E+02 0.370E+02 0.236E+03 -.165E+01 -.320E+01 -.778E+01 -.983E-05 -.778E-05 -.118E-03
-.191E+02 0.337E+02 -.228E+03 0.208E+02 -.370E+02 0.236E+03 -.165E+01 0.320E+01 -.778E+01 -.983E-05 0.778E-05 -.118E-03
0.253E+01 0.235E+01 0.178E+03 -.244E+01 -.220E+01 -.176E+03 -.979E-02 -.106E+00 -.128E+01 0.101E-03 0.119E-04 0.237E-04
0.253E+01 -.235E+01 0.178E+03 -.244E+01 0.220E+01 -.176E+03 -.979E-02 0.106E+00 -.128E+01 0.101E-03 -.119E-04 0.237E-04
0.173E+02 -.275E+01 0.266E+03 -.163E+02 0.370E+01 -.265E+03 -.114E+01 -.120E+01 -.116E+01 -.224E-04 -.912E-05 0.198E-03
0.173E+02 0.275E+01 0.266E+03 -.163E+02 -.370E+01 -.265E+03 -.114E+01 0.120E+01 -.116E+01 -.224E-04 0.912E-05 0.198E-03
-.540E+01 -.534E+01 -.127E+02 0.586E+01 0.421E+01 0.140E+02 -.561E+00 0.122E+01 -.134E+01 -.102E-03 0.863E-05 0.363E-04
-.540E+01 0.534E+01 -.127E+02 0.586E+01 -.421E+01 0.140E+02 -.561E+00 -.122E+01 -.134E+01 -.102E-03 -.863E-05 0.363E-04
0.380E+01 -.133E+00 -.195E+03 -.361E+01 0.893E-01 0.194E+03 -.142E+00 0.207E-01 0.774E+00 0.470E-04 0.378E-06 -.533E-05
0.380E+01 0.133E+00 -.195E+03 -.361E+01 -.893E-01 0.194E+03 -.142E+00 -.207E-01 0.774E+00 0.470E-04 -.378E-06 -.533E-05
-----------------------------------------------------------------------------------------------
0.371E+02 -.103E-10 0.661E+02 -.176E-11 -.134E-12 0.135E-10 -.371E+02 0.000E+00 -.661E+02 -.281E-03 -.843E-12 0.973E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.16228 4.96335 4.17492 -0.242020 0.048497 -0.059712
21.96273 2.24712 4.17492 -0.242020 -0.048497 -0.059712
1.40581 1.40351 4.32933 -0.089511 -0.002414 -0.205679
15.20626 5.80696 4.32933 -0.089511 0.002414 -0.205679
10.89208 1.38438 8.56399 0.209932 0.070117 -0.054885
24.69253 5.82609 8.56399 0.209932 -0.070117 -0.054885
3.81951 4.99835 8.63218 0.446773 0.087472 0.112136
17.61996 2.21212 8.63218 0.446773 -0.087472 0.112136
2.13100 2.52814 5.02954 0.001094 0.025584 0.228271
15.93145 4.68233 5.02954 0.001094 -0.025584 0.228271
7.50350 5.01827 5.48826 -0.062431 -0.213177 -0.458701
21.30395 2.19220 5.48826 -0.062431 0.213177 -0.458701
9.60672 5.23994 4.23129 -0.167291 0.068043 -0.111180
23.40717 1.97053 4.23129 -0.167291 -0.068043 -0.111180
7.86758 3.69307 3.43046 0.180985 0.176185 0.386479
21.66803 3.51740 3.43046 0.180985 -0.176185 0.386479
26.14148 6.98502 3.19875 0.013184 0.169627 0.186732
12.34103 0.22545 3.19875 0.013184 -0.169627 0.186732
0.99029 3.34452 7.52498 0.137602 0.070318 -0.069941
14.79074 3.86595 7.52498 0.137602 -0.070318 -0.069941
26.92436 4.17336 3.44022 0.020510 -0.201638 0.008108
13.12391 3.03711 3.44022 0.020510 0.201638 0.008108
10.36212 2.49417 2.88110 0.068064 -0.192257 -0.140689
24.16257 4.71630 2.88110 0.068064 0.192257 -0.140689
4.71951 2.83585 5.79026 0.123818 -0.298859 0.099330
18.51996 4.37462 5.79026 0.123818 0.298859 0.099330
4.83275 3.19256 3.30569 -0.261351 0.194330 0.360444
18.63320 4.01791 3.30569 -0.261351 -0.194330 0.360444
2.31379 5.02182 4.17817 -0.383207 -0.016974 0.062232
16.11424 2.18865 4.17817 -0.383207 0.016974 0.062232
4.55589 6.04781 9.35994 -0.085751 -0.252013 -0.143504
18.35634 1.16266 9.35994 -0.085751 0.252013 -0.143504
7.59337 6.13677 3.28704 0.037659 0.086370 0.147547
21.39382 1.07370 3.28704 0.037659 -0.086370 0.147547
10.12353 2.43880 7.83326 -0.091516 0.094462 0.004678
23.92398 4.77167 7.83326 -0.091516 -0.094462 0.004678
1.89939 1.21820 2.97103 -0.089611 -0.003224 -0.062807
15.69984 5.99227 2.97103 -0.089611 0.003224 -0.062807
10.53762 1.27052 9.96083 0.000164 -0.072038 0.090790
24.33807 5.93995 9.96083 0.000164 0.072038 0.090790
4.33799 4.93025 7.19533 0.004734 0.092587 0.017658
18.13844 2.28022 7.19533 0.004734 -0.092587 0.017658
27.53565 1.76829 4.37472 -0.157419 -0.042591 -0.061726
13.73520 5.44218 4.37472 -0.157419 0.042591 -0.061726
12.38120 1.75076 8.42528 0.049153 0.037281 -0.012366
26.18165 5.45971 8.42528 0.049153 -0.037281 -0.012366
2.36589 5.33865 8.60474 -0.314248 -0.011243 -0.139779
16.16634 1.87182 8.60474 -0.314248 0.011243 -0.139779
1.56794 0.14441 5.13120 0.009422 -0.138393 0.159570
15.36839 7.06606 5.13120 0.009422 0.138393 0.159570
10.70692 0.09426 7.80880 0.020918 -0.125684 -0.079807
24.50737 7.11621 7.80880 0.020918 0.125684 -0.079807
3.96704 3.64095 9.22136 -0.082046 0.053833 0.094345
17.76749 3.56952 9.22136 -0.082046 -0.053833 0.094345
11.10385 3.41641 5.54511 -0.094914 0.288107 -0.090128
24.90430 3.79406 5.54511 -0.094914 -0.288107 -0.090128
1.80453 0.57944 7.86165 0.089658 -0.094061 0.008088
15.60498 6.63103 7.86165 0.089658 0.094061 0.008088
10.30226 0.58926 5.21599 -0.090486 -0.192762 0.042344
24.10271 6.62121 5.21599 -0.090486 0.192762 0.042344
12.80651 4.12866 9.60890 -0.043872 -0.139056 -0.099248
26.60696 3.08181 9.60890 -0.043872 0.139056 -0.099248
26.95096 5.74951 5.85420 -0.001845 0.002118 0.121308
13.15051 1.46096 5.85420 -0.001845 -0.002118 0.121308
12.87250 5.88020 7.26642 0.041374 0.023553 -0.049441
26.67295 1.33027 7.26642 0.041374 -0.023553 -0.049441
1.81457 2.38828 10.18877 -0.087445 0.088133 -0.116756
15.61502 4.82219 10.18877 -0.087445 -0.088133 -0.116756
5.14759 6.32485 2.83352 0.380525 -0.111013 0.270923
18.94804 0.88562 2.83352 0.380525 0.111013 0.270923
7.29633 6.67823 9.91020 0.020982 0.232954 0.210840
21.09678 0.53224 9.91020 0.020982 -0.232954 0.210840
7.49358 2.78409 7.22361 -0.150003 -0.037441 -0.165257
21.29403 4.42638 7.22361 -0.150003 0.037441 -0.165257
7.41794 7.17071 7.33535 0.090014 -0.086373 0.132681
21.21839 0.03976 7.33535 0.090014 0.086373 0.132681
4.75964 7.19264 5.91333 -0.099132 -0.232964 -0.025273
18.56009 0.01783 5.91333 -0.099132 0.232964 -0.025273
7.00798 3.48272 10.26826 0.433001 1.176140 -0.365942
20.80843 3.72775 10.26826 0.433001 -1.176140 -0.365942
5.15142 1.39883 8.39911 -0.066079 -0.092905 0.090056
18.95187 5.81164 8.39911 -0.066079 0.092905 0.090056
6.85830 1.36144 4.64408 0.097265 -0.076508 -0.172286
20.65875 5.84903 4.64408 0.097265 0.076508 -0.172286
9.31446 4.97298 8.58329 -0.030796 -0.010852 -0.148025
23.11491 2.23749 8.58329 -0.030796 0.010852 -0.148025
13.53382 7.01043 9.92021 -0.093560 0.130780 -0.099212
27.33427 0.20004 9.92021 -0.093560 -0.130780 -0.099212
26.78779 6.76580 2.50933 0.127354 -0.023288 -0.001403
12.98734 0.44467 2.50933 0.127354 0.023288 -0.001403
1.44258 3.10431 6.68539 -0.104528 -0.016115 0.063489
15.24303 4.10616 6.68539 -0.104528 0.016115 0.063489
26.55877 0.56192 3.68070 -0.055536 -0.218129 -0.182623
12.75832 6.64855 3.68070 -0.055536 0.218129 -0.182623
1.48508 4.12767 7.90980 -0.028262 -0.007962 0.007454
15.28553 3.08280 7.90980 -0.028262 0.007962 0.007454
27.16232 3.31675 3.92759 -0.050067 0.180993 -0.185440
13.36187 3.89372 3.92759 -0.050067 -0.180993 -0.185440
26.61686 3.85603 2.57476 -0.065790 -0.019206 0.022854
12.81641 3.35444 2.57476 -0.065790 0.019206 0.022854
9.50829 2.91942 3.14248 -0.038919 0.091817 -0.064376
23.30874 4.29105 3.14248 -0.038919 -0.091817 -0.064376
23.95187 5.27236 2.11219 0.017273 0.059148 0.125425
10.15142 1.93811 2.11219 0.017273 -0.059148 0.125425
26.68693 1.64354 6.34473 0.010667 0.087786 -0.003540
12.88648 5.56693 6.34473 0.010667 -0.087786 -0.003540
3.78982 2.47361 5.73023 0.145282 0.069809 0.086185
17.59027 4.73686 5.73023 0.145282 -0.069809 0.086185
4.65860 3.66360 6.40142 -0.242520 0.149162 0.045795
18.45905 3.54687 6.40142 -0.242520 -0.149162 0.045795
5.71021 3.07041 2.91943 0.495044 0.012158 -0.029995
19.51066 4.14006 2.91943 0.495044 -0.012158 -0.029995
4.91704 2.98136 4.34855 -0.044937 0.002146 -0.272586
18.71749 4.22911 4.34855 -0.044937 -0.002146 -0.272586
1.92389 4.15064 4.51870 0.247619 0.521851 -0.043248
15.72434 3.05983 4.51870 0.247619 -0.521851 -0.043248
7.35153 2.16029 4.34085 0.071056 -0.029349 0.019234
21.15198 5.05018 4.34085 0.071056 0.029349 0.019234
10.71465 3.18120 6.43091 0.014045 -0.073481 0.181487
24.51510 4.02927 6.43091 0.014045 0.073481 0.181487
10.57224 4.16326 5.16595 0.135504 -0.262095 0.071949
24.37269 3.04721 5.16595 0.135504 0.262095 0.071949
2.01268 6.87317 8.21345 0.021409 0.097417 0.046099
15.81313 0.33730 8.21345 0.021409 -0.097417 0.046099
10.05189 6.94936 4.78832 0.075522 0.001449 0.031878
23.85234 0.26111 4.78832 0.075522 -0.001449 0.031878
12.69788 3.24944 9.12636 -0.084786 0.116654 0.091099
26.49833 3.96103 9.12636 -0.084786 -0.116654 0.091099
1.83746 0.47797 6.88276 -0.083536 0.018601 0.068313
15.63791 6.73250 6.88276 -0.083536 -0.018601 0.068313
10.36449 0.39388 6.20255 -0.052276 0.038798 -0.045101
24.16494 6.81659 6.20255 -0.052276 -0.038798 -0.045101
12.65494 3.93428 10.54652 0.042096 -0.023191 -0.038766
26.45539 3.27619 10.54652 0.042096 0.023191 -0.038766
-0.01408 6.49399 5.81513 0.014281 0.010745 -0.043566
13.78637 0.71648 5.81513 0.014281 -0.010745 -0.043566
12.04219 6.40279 7.43475 -0.115497 0.017924 -0.003008
25.84264 0.80768 7.43475 -0.115497 -0.017924 -0.003008
2.61949 2.88897 9.86624 0.055179 0.055075 0.026951
16.41994 4.32150 9.86624 0.055179 -0.055075 0.026951
12.93515 1.61258 6.82316 0.009076 0.003559 -0.056607
26.73560 5.59789 6.82316 0.009076 -0.003559 -0.056607
6.51680 6.15165 3.10795 -0.126371 -0.028244 -0.080245
20.31725 1.05882 3.10795 -0.126371 0.028244 -0.080245
6.50014 6.11523 10.01929 -0.039190 0.005834 -0.002393
20.30059 1.09524 10.01929 -0.039190 -0.005834 -0.002393
8.41992 2.50692 7.46501 0.022190 0.085741 0.030908
22.22037 4.70355 7.46501 0.022190 -0.085741 0.030908
4.95602 0.04804 2.68296 -0.134874 0.216851 -0.069142
18.75647 7.16243 2.68296 -0.134874 -0.216851 -0.069142
7.23561 0.17403 10.58056 0.023135 -0.211836 -0.208670
21.03606 7.03644 10.58056 0.023135 0.211836 -0.208670
7.57030 3.62783 6.72902 0.085936 0.112182 0.076734
21.37075 3.58264 6.72902 0.085936 -0.112182 0.076734
7.68738 6.32208 6.93549 -0.019980 0.050713 0.011869
21.48783 0.88839 6.93549 -0.019980 -0.050713 0.011869
4.58680 6.34492 6.44682 0.045112 0.085693 -0.080518
18.38725 0.86555 6.44682 0.045112 -0.085693 -0.080518
6.78361 2.57415 10.43170 -0.346562 -1.019134 -0.030049
20.58406 4.63632 10.43170 -0.346562 1.019134 -0.030049
7.39270 7.03266 8.33684 0.114403 -0.111920 0.085284
21.19315 0.17781 8.33684 0.114403 0.111920 0.085284
4.83955 6.92994 4.97895 0.107053 0.063313 -0.031047
18.64000 0.28053 4.97895 0.107053 -0.063313 -0.031047
7.33022 3.51316 9.33916 -0.063153 -0.043080 0.416936
21.13067 3.69731 9.33916 -0.063153 0.043080 0.416936
4.74510 0.57547 8.76758 0.056341 0.047125 -0.001400
18.54555 6.63500 8.76758 0.056341 -0.047125 -0.001400
7.32106 0.57244 4.27915 0.030581 0.120861 0.081718
21.12151 6.63803 4.27915 0.030581 -0.120861 0.081718
9.92103 4.21679 8.68664 -0.060676 -0.041135 -0.072661
23.72148 2.99368 8.68664 -0.060676 0.041135 -0.072661
1.86940 5.87901 4.51298 0.226513 -0.386534 0.028534
15.66985 1.33146 4.51298 0.226513 0.386534 0.028534
9.86983 5.77633 8.63245 -0.124885 0.033598 -0.053003
23.67028 1.43414 8.63245 -0.124885 -0.033598 -0.053003
4.66212 2.20690 8.71048 0.074264 -0.021950 0.030676
18.46257 5.00357 8.71048 0.074264 0.021950 0.030676
12.78240 6.90022 10.53084 0.003230 0.005270 -0.113990
26.58285 0.31025 10.53084 0.003230 -0.005270 -0.113990
13.25348 0.58365 9.35020 0.011815 -0.142332 0.154217
27.05393 6.62682 9.35020 0.011815 0.142332 0.154217
15.81672 5.17715 11.06318 0.042803 0.130717 0.054877
2.01627 2.03332 11.06318 0.042803 -0.130717 0.054877
11.71938 1.83008 4.44537 0.080484 0.034111 -0.058127
25.51983 5.38039 4.44537 0.080484 -0.034111 -0.058127
3.98295 4.94796 3.28338 -0.163566 -0.198125 0.046996
17.78340 2.26251 3.28338 -0.163566 0.198125 0.046996
6.14998 1.32899 6.65238 -0.107950 0.089528 -0.042376
19.95043 5.88148 6.65238 -0.107950 -0.089528 -0.042376
14.21445 5.40861 8.75287 0.056294 -0.018992 0.004700
0.41400 1.80186 8.75287 0.056294 0.018992 0.004700
-----------------------------------------------------------------------------------
total drift: 0.000352 -0.000000 -0.000321
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1008.8747341049 eV
energy without entropy= -1008.8747341049 energy(sigma->0) = -1008.87473410
d Force = 0.1123201E+00[ 0.425E-02, 0.220E+00] d Energy = 0.1120302E+00 0.290E-03
d Force =-0.6156134E+02[-0.582E+02,-0.649E+02] d Ewald =-0.6156533E+02 0.399E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.3570451E-01 (-0.4961566E+01)
number of electron 640.0000027 magnetization
augmentation part 48.7240525 magnetization
free energy = -0.999496378253E+03 energy without entropy= -0.999496378253E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.9305199E-01 (-0.1031989E+00)
number of electron 640.0000027 magnetization
augmentation part 48.7323515 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9275
0.9275
free energy = -0.999589430244E+03 energy without entropy= -0.999589430244E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.5199095E-02 (-0.1679079E-02)
number of electron 640.0000027 magnetization
augmentation part 48.7298120 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3736
1.0467 1.7004
free energy = -0.999584231149E+03 energy without entropy= -0.999584231149E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1584738E-02 (-0.1185969E-02)
number of electron 640.0000027 magnetization
augmentation part 48.7288786 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3684
2.1273 0.9890 0.9890
free energy = -0.999582646412E+03 energy without entropy= -0.999582646412E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.5049563E-04 (-0.2306199E-03)
number of electron 640.0000027 magnetization
augmentation part 48.7293654 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3633
2.4708 1.0774 1.0774 0.8276
free energy = -0.999582696907E+03 energy without entropy= -0.999582696907E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.8567424E-04 (-0.4736658E-04)
number of electron 640.0000027 magnetization
augmentation part 48.7293725 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3456
2.4522 1.0989 1.0989 1.0389 1.0389
free energy = -0.999582782581E+03 energy without entropy= -0.999582782581E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.4438369E-04 (-0.4217887E-05)
number of electron 640.0000027 magnetization
augmentation part 48.7296442 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3939
2.6420 1.7871 1.0141 1.0141 1.1130 0.7933
free energy = -0.999582826965E+03 energy without entropy= -0.999582826965E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.6753305E-04 (-0.2671096E-05)
number of electron 640.0000027 magnetization
augmentation part 48.7295895 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3900
2.6776 1.9365 1.0469 1.0469 0.9109 1.0554 1.0554
free energy = -0.999582894498E+03 energy without entropy= -0.999582894498E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.4682882E-04 (-0.6062983E-06)
number of electron 640.0000027 magnetization
augmentation part 48.7295955 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4281
2.6367 2.3091 1.3272 1.3272 1.0218 1.0218 0.8905 0.8905
free energy = -0.999582941327E+03 energy without entropy= -0.999582941327E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.4912193E-04 (-0.2132499E-06)
number of electron 640.0000027 magnetization
augmentation part 48.7296252 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
2.8261 2.5730 1.6708 1.0193 1.0193 1.2257 0.8717 0.9989 0.9989
free energy = -0.999582990449E+03 energy without entropy= -0.999582990449E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.3892626E-04 (-0.2157346E-06)
number of electron 640.0000027 magnetization
augmentation part 48.7296440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5210
3.2965 2.6471 1.6644 1.0280 1.0280 1.3358 1.3358 1.0963 0.8892 0.8892
free energy = -0.999583029375E+03 energy without entropy= -0.999583029375E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.3010621E-04 (-0.1684389E-06)
number of electron 640.0000027 magnetization
augmentation part 48.7296527 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6098
4.0254 2.6002 2.1754 1.4884 1.4884 1.0251 1.0251 1.0365 1.0365 0.9033
0.9033
free energy = -0.999583059481E+03 energy without entropy= -0.999583059481E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.1559663E-04 (-0.3744799E-07)
number of electron 640.0000027 magnetization
augmentation part 48.7296726 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6594
5.1122 2.6279 2.2024 1.4530 1.4530 1.0455 1.0455 1.1470 1.1470 0.9907
0.8446 0.8446
free energy = -0.999583075078E+03 energy without entropy= -0.999583075078E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.4860674E-05 ( 0.8478892E-07)
number of electron 640.0000027 magnetization
augmentation part 48.7296726 magnetization
free energy = -0.999583079939E+03 energy without entropy= -0.999583079939E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.4510 2 -99.4510 3 -98.7750 4 -98.7750 5 -97.9879
6 -97.9879 7 -98.0825 8 -98.0825 9 -78.6404 10 -78.6404
11 -78.8579 12 -78.8579 13 -78.9656 14 -78.9656 15 -79.1137
16 -79.1137 17 -79.4762 18 -79.4762 19 -78.2309 20 -78.2309
21 -79.2688 22 -79.2688 23 -79.7509 24 -79.7509 25 -79.4643
26 -79.4643 27 -80.0892 28 -80.0892 29 -79.7592 30 -79.7592
31 -77.4900 32 -77.4900 33 -79.7674 34 -79.7674 35 -77.8083
36 -77.8083 37 -78.0576 38 -78.0576 39 -77.2649 40 -77.2649
41 -77.9882 42 -77.9882 43 -78.5588 44 -78.5588 45 -77.8747
46 -77.8747 47 -77.7020 48 -77.7020 49 -78.5518 50 -78.5518
51 -77.8220 52 -77.8220 53 -77.7214 54 -77.7214 55 -78.5666
56 -78.5666 57 -77.9879 58 -77.9879 59 -78.6804 60 -78.6804
61 -78.5684 62 -78.5684 63 -78.5757 64 -78.5757 65 -78.3497
66 -78.3497 67 -78.6170 68 -78.6170 69 -78.9583 70 -78.9583
71 -77.9417 72 -77.9417 73 -78.5814 74 -78.5814 75 -78.0770
76 -78.0770 77 -78.8325 78 -78.8325 79 -76.9810 80 -76.9810
81 -78.1873 82 -78.1873 83 -79.4599 84 -79.4599 85 -76.7906
86 -76.7906 87 -78.7257 88 -78.7257 89 -43.5859 90 -43.5859
91 -42.0569 92 -42.0569 93 -42.4232 94 -42.4232 95 -41.3718
96 -41.3718 97 -42.1953 98 -42.1953 99 -43.4319 100 -43.4319
101 -43.0342 102 -43.0342 103 -43.8105 104 -43.8105 105 -42.3152
106 -42.3152 107 -42.7482 108 -42.7482 109 -41.9414 110 -41.9414
111 -44.0064 112 -44.0064 113 -42.4054 114 -42.4054 115 -42.7647
116 -42.7647 117 -43.0183 118 -43.0183 119 -41.7821 120 -41.7821
121 -42.1409 122 -42.1409 123 -41.1625 124 -41.1625 125 -42.3755
126 -42.3755 127 -41.5167 128 -41.5167 129 -41.7413 130 -41.7413
131 -41.7037 132 -41.7037 133 -42.7462 134 -42.7462 135 -42.3148
136 -42.3148 137 -41.5551 138 -41.5551 139 -41.6115 140 -41.6115
141 -41.6388 142 -41.6388 143 -41.8923 144 -41.8923 145 -41.4583
146 -41.4583 147 -41.7146 148 -41.7146 149 -43.4150 150 -43.4150
151 -42.0656 152 -42.0656 153 -42.2416 154 -42.2416 155 -41.9259
156 -41.9259 157 -41.6598 158 -41.6598 159 -41.3830 160 -41.3830
161 -40.9207 162 -40.9207 163 -43.0048 164 -43.0048 165 -40.8216
166 -40.8216 167 -41.6528 168 -41.6528 169 -43.1112 170 -43.1112
171 -40.7823 172 -40.7823 173 -42.4516 174 -42.4516 175 -40.6652
176 -40.6652 177 -41.4589 178 -41.4589 179 -42.7318 180 -42.7318
181 -41.7461 182 -41.7461 183 -42.8262 184 -42.8262 185 -42.8262
186 -42.8262 187 -44.7777 188 -44.7777 189 -42.5072 190 -42.5072
191 -42.2021 192 -42.2021
E-fermi : -3.1441 XC(G=0): -3.5639 alpha+bet : -2.5444
Fermi energy: -3.1441477822
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.7690 2.00000
2 -27.7690 2.00000
3 -27.1566 2.00000
4 -27.1566 2.00000
5 -26.4369 2.00000
6 -26.4369 2.00000
7 -26.4158 2.00000
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9 -24.8025 2.00000
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11 -24.4425 2.00000
12 -24.4423 2.00000
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14 -24.2039 2.00000
15 -24.1647 2.00000
16 -24.1635 2.00000
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20 -24.0479 2.00000
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48 -23.0339 2.00000
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84 -13.2008 2.00000
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94 -12.4007 2.00000
95 -12.2479 2.00000
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100 -11.8998 2.00000
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105 -11.6265 2.00000
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116 -11.2402 2.00000
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120 -11.1518 2.00000
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150 -9.6940 2.00000
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159 -9.3017 2.00000
160 -9.2842 2.00000
161 -9.2817 2.00000
162 -9.2687 2.00000
163 -9.2263 2.00000
164 -9.1917 2.00000
165 -9.1587 2.00000
166 -9.1586 2.00000
167 -9.0426 2.00000
168 -9.0150 2.00000
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170 -8.9983 2.00000
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211 -7.1265 2.00000
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213 -7.0778 2.00000
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215 -6.9859 2.00000
216 -6.9854 2.00000
217 -6.9365 2.00000
218 -6.9334 2.00000
219 -6.8744 2.00000
220 -6.8729 2.00000
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235 -6.4261 2.00000
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239 -6.2930 2.00000
240 -6.2882 2.00000
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248 -6.1448 2.00000
249 -6.0489 2.00000
250 -6.0393 2.00000
251 -6.0249 2.00000
252 -6.0218 2.00000
253 -5.9747 2.00000
254 -5.9702 2.00000
255 -5.8986 2.00000
256 -5.8865 2.00000
257 -5.8801 2.00000
258 -5.8791 2.00000
259 -5.8716 2.00000
260 -5.8600 2.00000
261 -5.8457 2.00000
262 -5.8279 2.00000
263 -5.8010 2.00000
264 -5.7987 2.00000
265 -5.7668 2.00000
266 -5.7583 2.00000
267 -5.7167 2.00000
268 -5.7136 2.00000
269 -5.6721 2.00000
270 -5.6674 2.00000
271 -5.6081 2.00000
272 -5.6080 2.00000
273 -5.5749 2.00000
274 -5.5671 2.00000
275 -5.5416 2.00000
276 -5.5260 2.00000
277 -5.5078 2.00000
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279 -5.4036 2.00000
280 -5.4034 2.00000
281 -5.3039 2.00000
282 -5.2993 2.00000
283 -5.2770 2.00000
284 -5.2762 2.00000
285 -5.2605 2.00000
286 -5.2553 2.00000
287 -5.1973 2.00000
288 -5.1947 2.00000
289 -5.1454 2.00000
290 -5.1451 2.00000
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294 -5.0236 2.00000
295 -4.9666 2.00000
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297 -4.7850 2.00000
298 -4.7831 2.00000
299 -4.7123 2.00000
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305 -4.3141 2.00000
306 -4.3133 2.00000
307 -4.2531 2.00000
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309 -4.0780 2.00000
310 -4.0758 2.00000
311 -4.0347 2.00000
312 -4.0330 2.00000
313 -3.9740 2.00000
314 -3.9736 2.00000
315 -3.9529 2.00000
316 -3.9520 2.00000
317 -3.6782 2.00000
318 -3.6776 2.00000
319 -3.4822 2.00000
320 -3.4808 2.00000
321 -0.4104 0.00000
322 -0.3213 0.00000
323 0.1273 0.00000
324 0.4115 0.00000
325 0.8182 0.00000
326 0.9785 0.00000
327 1.0879 0.00000
328 1.2604 0.00000
329 1.3617 0.00000
330 1.3985 0.00000
331 1.5545 0.00000
332 1.6201 0.00000
333 1.7586 0.00000
334 1.8590 0.00000
335 1.8795 0.00000
336 2.0230 0.00000
337 2.1486 0.00000
338 2.1822 0.00000
339 2.2418 0.00000
340 2.3109 0.00000
341 2.3632 0.00000
342 2.4008 0.00000
343 2.4030 0.00000
344 2.4337 0.00000
345 2.5456 0.00000
346 2.5942 0.00000
347 2.6352 0.00000
348 2.6547 0.00000
349 2.6874 0.00000
350 2.7436 0.00000
351 2.7804 0.00000
352 2.8021 0.00000
353 2.8451 0.00000
354 2.9362 0.00000
355 3.0313 0.00000
356 3.1203 0.00000
357 3.1590 0.00000
358 3.2173 0.00000
359 3.2345 0.00000
360 3.3172 0.00000
361 3.3445 0.00000
362 3.3818 0.00000
363 3.3832 0.00000
364 3.4392 0.00000
365 3.4559 0.00000
366 3.4908 0.00000
367 3.5099 0.00000
368 3.5448 0.00000
369 3.5594 0.00000
370 3.5984 0.00000
371 3.6145 0.00000
372 3.6373 0.00000
373 3.6728 0.00000
374 3.6984 0.00000
375 3.7132 0.00000
376 3.7651 0.00000
377 3.7843 0.00000
378 3.7858 0.00000
379 3.8975 0.00000
380 3.9146 0.00000
381 3.9170 0.00000
382 3.9409 0.00000
383 3.9676 0.00000
384 4.0198 0.00000
385 4.0206 0.00000
386 4.0740 0.00000
387 4.0940 0.00000
388 4.1220 0.00000
389 4.1458 0.00000
390 4.2009 0.00000
391 4.2244 0.00000
392 4.2346 0.00000
393 4.2727 0.00000
394 4.2839 0.00000
395 4.3176 0.00000
396 4.3268 0.00000
397 4.3986 0.00000
398 4.4086 0.00000
399 4.4235 0.00000
400 4.4932 0.00000
401 4.5080 0.00000
402 4.5189 0.00000
403 4.5549 0.00000
404 4.5552 0.00000
405 4.5731 0.00000
406 4.5958 0.00000
407 4.6015 0.00000
408 4.6249 0.00000
409 4.6582 0.00000
410 4.6807 0.00000
411 4.6832 0.00000
412 4.7224 0.00000
413 4.7234 0.00000
414 4.7409 0.00000
415 4.7630 0.00000
416 4.7865 0.00000
417 4.7978 0.00000
418 4.8107 0.00000
419 4.8424 0.00000
420 4.8632 0.00000
421 4.8963 0.00000
422 4.9447 0.00000
423 4.9584 0.00000
424 4.9624 0.00000
425 5.0087 0.00000
426 5.0375 0.00000
427 5.0456 0.00000
428 5.0537 0.00000
429 5.0821 0.00000
430 5.1099 0.00000
431 5.1212 0.00000
432 5.1313 0.00000
433 5.1526 0.00000
434 5.1604 0.00000
435 5.1869 0.00000
436 5.2149 0.00000
437 5.2257 0.00000
438 5.2469 0.00000
439 5.2585 0.00000
440 5.2728 0.00000
441 5.2872 0.00000
442 5.3123 0.00000
443 5.3380 0.00000
444 5.3398 0.00000
445 5.3511 0.00000
446 5.3754 0.00000
447 5.3940 0.00000
448 5.3977 0.00000
k-point 2 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -27.7679 2.00000
2 -27.7679 2.00000
3 -27.1534 2.00000
4 -27.1534 2.00000
5 -26.4352 2.00000
6 -26.4352 2.00000
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19 -24.0039 2.00000
20 -24.0037 2.00000
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31 -23.4373 2.00000
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40 -23.2313 2.00000
41 -23.2006 2.00000
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63 -22.4256 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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102440
Edisp (eV): -9.42759
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 137048.79104139201.71818************ 0.00000 0.00000 -395.36805
Hartree147825.38819148551.91620************ -0.00000 -0.00000 37.78188
E(xc) -2947.38494 -2938.20715 -2941.18996 -0.00000 0.00000 -1.63458
Local ************************279764.98514 0.00000 0.00000 221.07475
n-local -1699.73150 -1693.95069 -1687.83641 -0.00000 -0.00000 -8.07644
augment 441.48027 415.21103 419.78319 -0.00000 -0.00000 9.14766
Kinetic 12511.21770 12112.45035 12177.63796 0.00000 -0.00000 135.72019
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.68844 -12.80151 -9.96544 0.00000 0.00000 -0.24710
-------------------------------------------------------------------------------------
Total -1.92149 -4.62755 -5.72281 0.00000 0.00000 -1.60169
in kB -0.67256 -1.61975 -2.00311 0.00000 0.00000 -0.56063
external pressure = -1.43 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.149E+02 -.762E+02 -.160E+03 -.172E+02 0.846E+02 0.162E+03 0.215E+01 -.807E+01 -.154E+01 0.186E-05 0.436E-05 -.875E-05
-.475E+01 0.500E+01 -.129E+03 0.475E+01 -.597E+01 0.136E+03 0.130E+00 0.826E+00 -.689E+01 -.847E-05 0.114E-04 0.517E-04
-.475E+01 -.500E+01 -.129E+03 0.475E+01 0.597E+01 0.136E+03 0.130E+00 -.826E+00 -.689E+01 -.847E-05 -.114E-04 0.517E-04
-.995E+00 0.200E+02 0.133E+03 0.187E+01 -.219E+02 -.141E+03 -.792E+00 0.199E+01 0.793E+01 -.340E-04 0.593E-05 0.113E-04
-.995E+00 -.200E+02 0.133E+03 0.187E+01 0.219E+02 -.141E+03 -.792E+00 -.199E+01 0.793E+01 -.340E-04 -.593E-05 0.113E-04
-.286E+02 -.530E+01 -.522E+02 0.314E+02 0.585E+01 0.448E+02 -.283E+01 -.591E+00 0.762E+01 -.222E-04 -.120E-04 0.182E-04
-.286E+02 0.530E+01 -.522E+02 0.314E+02 -.585E+01 0.448E+02 -.283E+01 0.591E+00 0.762E+01 -.222E-04 0.120E-04 0.182E-04
0.286E+02 0.432E+02 -.125E+03 -.318E+02 -.499E+02 0.128E+03 0.319E+01 0.668E+01 -.287E+01 -.263E-04 -.700E-05 -.252E-05
0.286E+02 -.432E+02 -.125E+03 -.318E+02 0.499E+02 0.128E+03 0.319E+01 -.668E+01 -.287E+01 -.263E-04 0.700E-05 -.252E-05
-.367E+02 0.432E+02 0.114E+03 0.405E+02 -.497E+02 -.117E+03 -.366E+01 0.660E+01 0.292E+01 -.578E-06 -.388E-05 -.672E-05
-.367E+02 -.432E+02 0.114E+03 0.405E+02 0.497E+02 -.117E+03 -.366E+01 -.660E+01 0.292E+01 -.578E-06 0.388E-05 -.672E-05
-.419E+02 0.419E+02 -.112E+03 0.468E+02 -.484E+02 0.113E+03 -.494E+01 0.654E+01 -.103E+01 0.405E-04 -.324E-04 -.302E-04
-.419E+02 -.419E+02 -.112E+03 0.468E+02 0.484E+02 0.113E+03 -.494E+01 -.654E+01 -.103E+01 0.405E-04 0.324E-04 -.302E-04
0.202E+02 -.312E+02 0.711E+02 -.228E+02 0.365E+02 -.688E+02 0.284E+01 -.566E+01 -.219E+01 -.259E-04 0.365E-05 0.507E-04
0.202E+02 0.312E+02 0.711E+02 -.228E+02 -.365E+02 -.688E+02 0.284E+01 0.566E+01 -.219E+01 -.259E-04 -.365E-05 0.507E-04
-.335E+02 -.451E+02 -.104E+03 0.378E+02 0.520E+02 0.105E+03 -.437E+01 -.688E+01 -.519E+00 0.447E-04 0.292E-04 -.260E-04
-.335E+02 0.451E+02 -.104E+03 0.378E+02 -.520E+02 0.105E+03 -.437E+01 0.688E+01 -.519E+00 0.447E-04 -.292E-04 -.260E-04
0.237E+02 -.360E+02 -.114E+03 -.273E+02 0.423E+02 0.116E+03 0.364E+01 -.627E+01 -.225E+01 -.261E-04 0.151E-04 0.134E-05
0.237E+02 0.360E+02 -.114E+03 -.273E+02 -.423E+02 0.116E+03 0.364E+01 0.627E+01 -.225E+01 -.261E-04 -.151E-04 0.134E-05
0.608E+02 0.135E+02 -.204E+03 -.673E+02 -.145E+02 0.209E+03 0.647E+01 0.993E+00 -.521E+01 0.194E-04 0.295E-04 -.154E-03
0.608E+02 -.135E+02 -.204E+03 -.673E+02 0.145E+02 0.209E+03 0.647E+01 -.993E+00 -.521E+01 0.194E-04 -.295E-04 -.154E-03
-.262E+01 -.463E+02 -.929E+02 0.805E+00 0.519E+02 0.889E+02 0.178E+01 -.568E+01 0.418E+01 0.143E-06 0.244E-05 -.667E-04
-.262E+01 0.463E+02 -.929E+02 0.805E+00 -.519E+02 0.889E+02 0.178E+01 0.568E+01 0.418E+01 0.143E-06 -.244E-05 -.667E-04
-.199E+02 -.347E+02 -.227E+03 0.216E+02 0.381E+02 0.234E+03 -.172E+01 -.328E+01 -.761E+01 -.227E-05 -.309E-04 -.183E-03
-.199E+02 0.347E+02 -.227E+03 0.216E+02 -.381E+02 0.234E+03 -.172E+01 0.328E+01 -.761E+01 -.227E-05 0.309E-04 -.183E-03
0.297E+01 0.230E+01 0.178E+03 -.284E+01 -.216E+01 -.177E+03 -.801E-01 -.113E+00 -.126E+01 0.692E-04 0.182E-04 0.135E-03
0.297E+01 -.230E+01 0.178E+03 -.284E+01 0.216E+01 -.177E+03 -.801E-01 0.113E+00 -.126E+01 0.692E-04 -.182E-04 0.135E-03
0.170E+02 -.318E+01 0.265E+03 -.161E+02 0.411E+01 -.264E+03 -.105E+01 -.106E+01 -.113E+01 -.281E-04 0.238E-06 0.174E-03
0.170E+02 0.318E+01 0.265E+03 -.161E+02 -.411E+01 -.264E+03 -.105E+01 0.106E+01 -.113E+01 -.281E-04 -.238E-06 0.174E-03
-.551E+01 -.518E+01 -.129E+02 0.596E+01 0.408E+01 0.142E+02 -.568E+00 0.122E+01 -.131E+01 -.518E-04 0.150E-04 0.270E-04
-.551E+01 0.518E+01 -.129E+02 0.596E+01 -.408E+01 0.142E+02 -.568E+00 -.122E+01 -.131E+01 -.518E-04 -.150E-04 0.270E-04
0.373E+01 -.233E+00 -.196E+03 -.353E+01 0.186E+00 0.195E+03 -.136E+00 0.260E-01 0.754E+00 0.112E-04 0.224E-05 -.124E-03
0.373E+01 0.233E+00 -.196E+03 -.353E+01 -.186E+00 0.195E+03 -.136E+00 -.260E-01 0.754E+00 0.112E-04 -.224E-05 -.124E-03
-----------------------------------------------------------------------------------------------
0.408E+02 -.121E-09 0.631E+02 0.154E-11 -.830E-13 0.142E-12 -.408E+02 0.000E+00 -.631E+02 0.276E-03 0.301E-12 0.781E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.15620 4.96510 4.16619 -0.081218 0.067552 -0.086504
21.95665 2.24537 4.16619 -0.081218 -0.067552 -0.086504
1.40159 1.40410 4.33185 0.031637 -0.102214 -0.095354
15.20204 5.80637 4.33185 0.031637 0.102214 -0.095354
10.89813 1.38334 8.56073 0.153179 0.034815 0.134850
24.69858 5.82713 8.56073 0.153179 -0.034815 0.134850
3.82321 4.99932 8.62482 0.107862 -0.008595 0.379388
17.62366 2.21115 8.62482 0.107862 0.008595 0.379388
2.13066 2.52598 5.03192 -0.024273 0.039035 0.211155
15.93111 4.68449 5.03192 -0.024273 -0.039035 0.211155
7.48498 5.02006 5.46929 -0.146682 -0.159707 -0.306548
21.28543 2.19041 5.46929 -0.146682 0.159707 -0.306548
9.60247 5.22853 4.23914 -0.170558 0.115820 -0.134435
23.40292 1.98194 4.23914 -0.170558 -0.115820 -0.134435
7.86460 3.69612 3.42261 0.128656 0.094962 0.291444
21.66505 3.51435 3.42261 0.128656 -0.094962 0.291444
26.14497 6.98445 3.19951 -0.011815 0.033685 0.069169
12.34452 0.22602 3.19951 -0.011815 -0.033685 0.069169
0.98807 3.34463 7.52195 0.088123 0.019183 -0.044727
14.78852 3.86584 7.52195 0.088123 -0.019183 -0.044727
26.92841 4.17077 3.43446 -0.048237 -0.074916 -0.040810
13.12796 3.03970 3.43446 -0.048237 0.074916 -0.040810
10.36383 2.50018 2.87394 0.058694 -0.234192 -0.161980
24.16428 4.71029 2.87394 0.058694 0.234192 -0.161980
4.71070 2.82970 5.80097 0.326853 -0.280757 0.130905
18.51115 4.38077 5.80097 0.326853 0.280757 0.130905
4.84134 3.18641 3.31759 -0.060348 0.203367 0.038989
18.64179 4.02406 3.31759 -0.060348 -0.203367 0.038989
2.30674 5.02312 4.17226 -0.350089 0.035549 0.053197
16.10719 2.18735 4.17226 -0.350089 -0.035549 0.053197
4.55481 6.04599 9.35710 -0.011899 -0.182305 -0.115814
18.35526 1.16448 9.35710 -0.011899 0.182305 -0.115814
7.60562 6.14278 3.27241 0.098643 0.067838 0.185874
21.40607 1.06769 3.27241 0.098643 -0.067838 0.185874
10.12551 2.43876 7.83822 -0.111558 0.110018 -0.057822
23.92596 4.77171 7.83822 -0.111558 -0.110018 -0.057822
1.89980 1.21218 2.97717 -0.082867 -0.000912 -0.123972
15.70025 5.99829 2.97717 -0.082867 0.000912 -0.123972
10.54619 1.26675 9.95969 0.013120 -0.072646 0.042774
24.34664 5.94372 9.95969 0.013120 0.072646 0.042774
4.34010 4.92979 7.19579 0.092765 0.103779 -0.186618
18.14055 2.28068 7.19579 0.092765 -0.103779 -0.186618
27.53511 1.77138 4.37338 -0.241965 -0.023564 -0.064312
13.73466 5.43909 4.37338 -0.241965 0.023564 -0.064312
12.38469 1.75107 8.42319 0.077109 0.045053 -0.060128
26.18514 5.45940 8.42319 0.077109 -0.045053 -0.060128
2.36513 5.33963 8.59927 -0.165023 -0.042040 -0.169711
16.16558 1.87084 8.59927 -0.165023 0.042040 -0.169711
1.55932 0.14436 5.13841 -0.001112 -0.089866 0.111403
15.35977 7.06611 5.13841 -0.001112 0.089866 0.111403
10.71035 0.09247 7.80833 0.021927 -0.115254 -0.125293
24.51080 7.11800 7.80833 0.021927 0.115254 -0.125293
3.96476 3.64002 9.21599 -0.055262 0.093518 0.054162
17.76521 3.57045 9.21599 -0.055262 -0.093518 0.054162
11.10634 3.41686 5.54803 -0.040413 0.227516 -0.103976
24.90679 3.79361 5.54803 -0.040413 -0.227516 -0.103976
1.80709 0.58055 7.86472 0.064135 -0.001477 -0.021614
15.60754 6.62992 7.86472 0.064135 0.001477 -0.021614
10.30040 0.59099 5.21269 -0.069007 -0.146368 -0.042175
24.10085 6.61948 5.21269 -0.069007 0.146368 -0.042175
12.80260 4.12719 9.60775 -0.032750 -0.045423 -0.038725
26.60305 3.08328 9.60775 -0.032750 0.045423 -0.038725
26.95166 5.74865 5.85307 -0.010795 -0.004128 0.035270
13.15121 1.46182 5.85307 -0.010795 0.004128 0.035270
12.87498 5.88153 7.26530 0.034861 0.056647 0.020462
26.67543 1.32894 7.26530 0.034861 -0.056647 0.020462
1.81222 2.39711 10.19042 -0.094254 -0.018642 0.078955
15.61267 4.81336 10.19042 -0.094254 0.018642 0.078955
5.15902 6.31638 2.84993 0.256560 -0.041769 0.272775
18.95947 0.89409 2.84993 0.256560 0.041769 0.272775
7.30147 6.67778 9.91599 0.068515 0.168637 0.097486
21.10192 0.53269 9.91599 0.068515 -0.168637 0.097486
7.49498 2.78292 7.21755 -0.076493 -0.102005 -0.117781
21.29543 4.42755 7.21755 -0.076493 0.102005 -0.117781
7.42026 7.17200 7.33918 0.069838 -0.042091 0.122623
21.22071 0.03847 7.33918 0.069838 0.042091 0.122623
4.75924 7.19206 5.91104 -0.080825 -0.216922 -0.021062
18.55969 0.01841 5.91104 -0.080825 0.216922 -0.021062
7.00466 3.48767 10.27397 0.215329 0.449578 -0.079262
20.80511 3.72280 10.27397 0.215329 -0.449578 -0.079262
5.15698 1.39712 8.40754 -0.007926 -0.038467 0.019918
18.95743 5.81335 8.40754 -0.007926 0.038467 0.019918
6.85898 1.36282 4.64179 -0.018255 -0.081916 -0.071606
20.65943 5.84765 4.64179 -0.018255 0.081916 -0.071606
9.30985 4.97017 8.56097 -0.008469 0.006871 -0.141344
23.11030 2.24030 8.56097 -0.008469 -0.006871 -0.141344
13.52909 7.01228 9.92203 -0.034131 0.034760 -0.075320
27.32954 0.19819 9.92203 -0.034131 -0.034760 -0.075320
26.79633 6.75775 2.51543 0.090992 0.006160 0.044555
12.99588 0.45272 2.51543 0.090992 -0.006160 0.044555
1.43968 3.09808 6.68494 -0.083155 -0.022974 0.019715
15.24013 4.11239 6.68494 -0.083155 0.022974 0.019715
26.55660 0.56107 3.67807 0.003924 -0.123607 -0.122700
12.75615 6.64940 3.67807 0.003924 0.123607 -0.122700
1.48657 4.12548 7.90296 -0.003166 0.047926 0.042381
15.28702 3.08499 7.90296 -0.003166 -0.047926 0.042381
27.16065 3.31684 3.92211 -0.006247 0.079413 -0.133535
13.36020 3.89363 3.92211 -0.006247 -0.079413 -0.133535
26.60012 3.85451 2.57640 -0.056548 -0.033605 0.007234
12.79967 3.35596 2.57640 -0.056548 0.033605 0.007234
9.51035 2.92460 3.13871 -0.027619 0.092345 -0.068787
23.31080 4.28587 3.13871 -0.027619 -0.092345 -0.068787
23.94422 5.28608 2.12083 0.031554 0.024281 0.158244
10.14377 1.92439 2.12083 0.031554 -0.024281 0.158244
26.68776 1.65161 6.34847 0.005914 0.112036 -0.067139
12.88731 5.55886 6.34847 0.005914 -0.112036 -0.067139
3.78658 2.46577 5.74552 -0.005015 0.022885 0.067349
17.58703 4.74470 5.74552 -0.005015 -0.022885 0.067349
4.65699 3.65387 6.41328 -0.259584 0.170208 0.037882
18.45744 3.55660 6.41328 -0.259584 -0.170208 0.037882
5.73171 3.09469 2.93876 0.292819 0.022151 0.081965
19.53216 4.11578 2.93876 0.292819 -0.022151 0.081965
4.91730 2.97669 4.34885 -0.006277 -0.075610 -0.099873
18.71775 4.23378 4.34885 -0.006277 0.075610 -0.099873
1.91794 4.15778 4.51726 0.200597 0.416434 -0.008979
15.71839 3.05269 4.51726 0.200597 -0.416434 -0.008979
7.35144 2.15964 4.34038 0.128770 0.039606 -0.013684
21.15189 5.05083 4.34038 0.128770 -0.039606 -0.013684
10.71327 3.18341 6.43163 0.017657 -0.094372 0.209050
24.51372 4.02706 6.43163 0.017657 0.094372 0.209050
10.57260 4.15833 5.16597 0.086708 -0.196805 0.044239
24.37305 3.05214 5.16597 0.086708 0.196805 0.044239
2.01338 6.87278 8.20861 0.038507 0.019580 0.090509
15.81383 0.33769 8.20861 0.038507 -0.019580 0.090509
10.05503 6.95096 4.78450 0.058701 -0.032774 0.016205
23.85548 0.25951 4.78450 0.058701 0.032774 0.016205
12.69733 3.25008 9.12587 -0.093009 0.043259 0.061918
26.49778 3.96039 9.12587 -0.093009 -0.043259 0.061918
1.83257 0.48345 6.88497 -0.084656 0.015191 0.064079
15.63302 6.72702 6.88497 -0.084656 -0.015191 0.064079
10.36483 0.39317 6.19590 -0.044741 0.032933 0.041318
24.16528 6.81730 6.19590 -0.044741 -0.032933 0.041318
12.65355 3.93429 10.54652 0.045972 -0.031078 -0.063483
26.45400 3.27618 10.54652 0.045972 0.031078 -0.063483
-0.01980 6.49836 5.81648 0.039478 0.026075 -0.046683
13.78065 0.71211 5.81648 0.039478 -0.026075 -0.046683
12.04250 6.40257 7.43141 -0.099895 0.006901 -0.000178
25.84295 0.80790 7.43141 -0.099895 -0.006901 -0.000178
2.61775 2.89157 9.86334 0.095312 0.092950 0.006515
16.41820 4.31890 9.86334 0.095312 -0.092950 0.006515
12.93533 1.61602 6.81919 -0.001167 0.016466 0.018264
26.73578 5.59445 6.81919 -0.001167 -0.016466 0.018264
6.52914 6.16477 3.10906 -0.189112 -0.060327 -0.117574
20.32959 1.04570 3.10906 -0.189112 0.060327 -0.117574
6.50288 6.11914 10.02033 -0.080461 -0.019888 0.011084
20.30333 1.09133 10.02033 -0.080461 0.019888 0.011084
8.42199 2.50615 7.46399 -0.039799 0.100899 0.017739
22.22244 4.70432 7.46399 -0.039799 -0.100899 0.017739
4.95031 0.03651 2.68868 -0.112003 0.115783 -0.055775
18.75076 7.17396 2.68868 -0.112003 -0.115783 -0.055775
7.23908 0.17636 10.57947 0.012155 -0.123967 -0.116927
21.03953 7.03411 10.57947 0.012155 0.123967 -0.116927
7.57341 3.63022 6.73297 0.078582 0.156400 0.044143
21.37386 3.58025 6.73297 0.078582 -0.156400 0.044143
7.68664 6.32475 6.93745 0.000061 -0.000516 0.004626
21.48709 0.88572 6.93745 0.000061 0.000516 0.004626
4.59002 6.34438 6.44414 0.040573 0.081453 -0.085038
18.39047 0.86609 6.44414 0.040573 -0.081453 -0.085038
6.76924 2.56509 10.42248 -0.181408 -0.304047 -0.159145
20.56969 4.64538 10.42248 -0.181408 0.304047 -0.159145
7.39675 7.03432 8.34058 0.112796 -0.122528 0.092856
21.19720 0.17615 8.34058 0.112796 0.122528 0.092856
4.85110 6.92993 4.97731 0.104815 0.051058 -0.034189
18.65155 0.28054 4.97731 0.104815 -0.051058 -0.034189
7.33783 3.52350 9.35267 -0.005877 -0.025994 0.254338
21.13828 3.68697 9.35267 -0.005877 0.025994 0.254338
4.74109 0.57769 8.76751 0.026562 -0.042082 0.034719
18.54154 6.63278 8.76751 0.026562 0.042082 0.034719
7.31825 0.57397 4.27949 0.098627 0.051600 0.032561
21.11870 6.63650 4.27949 0.098627 -0.051600 0.032561
9.91794 4.21781 8.68551 -0.073998 -0.027462 -0.079220
23.71839 2.99266 8.68551 -0.073998 0.027462 -0.079220
1.86768 5.87830 4.51514 0.202117 -0.322130 0.030715
15.66813 1.33217 4.51514 0.202117 0.322130 0.030715
9.85837 5.77778 8.62894 -0.140843 0.005731 -0.058748
23.65882 1.43269 8.62894 -0.140843 -0.005731 -0.058748
4.66086 2.20485 8.70660 0.058923 0.021393 0.050799
18.46131 5.00562 8.70660 0.058923 -0.021393 0.050799
12.76829 6.90069 10.51979 -0.021628 0.009688 -0.089712
26.56874 0.30978 10.51979 -0.021628 -0.009688 -0.089712
13.25752 0.58282 9.34930 -0.011583 -0.069023 0.112147
27.05797 6.62765 9.34930 -0.011583 0.069023 0.112147
15.82633 5.18404 11.05971 -0.002139 0.062216 -0.118660
2.02588 2.02643 11.05971 -0.002139 -0.062216 -0.118660
11.72454 1.83345 4.44051 0.050071 0.024053 0.002542
25.52499 5.37702 4.44051 0.050071 -0.024053 0.002542
3.98647 4.93638 3.30312 -0.106329 -0.075119 0.009515
17.78692 2.27409 3.30312 -0.106329 0.075119 0.009515
6.15039 1.32696 6.65214 -0.124610 0.108289 -0.019805
19.95084 5.88351 6.65214 -0.124610 -0.108289 -0.019805
14.21317 5.40787 8.75678 0.067097 -0.016972 -0.013275
0.41272 1.80260 8.75678 0.067097 0.016972 -0.013275
-----------------------------------------------------------------------------------
total drift: 0.001403 -0.000000 0.003236
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1009.0106692149 eV
energy without entropy= -1009.0106692149 energy(sigma->0) = -1009.01066921
d Force = 0.1357235E+00[ 0.101E+00, 0.171E+00] d Energy = 0.1359351E+00-0.212E-03
d Force =-0.5701485E+02[-0.560E+02,-0.581E+02] d Ewald =-0.5701330E+02-0.155E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.135935 1 .order -0.135723 -0.170923 -0.100524
(g-gl).g = 0.824E+00 g.g = 0.766E+00 gl.gl = 0.752E+00
g(Force) = 0.766E+00 g(Stress)= 0.000E+00 ortho = 0.992E-02
gamma = 1.09492
trial = 0.22013
opt step = 0.53447 (harmonic = 0.53447) maximal distance =0.05895130
next E = -1009.082229 (d E = -0.20749)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1284016E+00 (-0.1010186E+02)
number of electron 640.0000020 magnetization
augmentation part 48.7358441 magnetization
free energy = -0.999454673450E+03 energy without entropy= -0.999454673450E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1914845E+00 (-0.2125420E+00)
number of electron 640.0000020 magnetization
augmentation part 48.7540279 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9356
0.9356
free energy = -0.999646157933E+03 energy without entropy= -0.999646157933E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1091531E-01 (-0.3523017E-02)
number of electron 640.0000020 magnetization
augmentation part 48.7458058 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3719
1.0419 1.7020
free energy = -0.999635242622E+03 energy without entropy= -0.999635242622E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.3195036E-02 (-0.2451218E-02)
number of electron 640.0000020 magnetization
augmentation part 48.7429868 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3663
2.1153 0.9918 0.9918
free energy = -0.999632047586E+03 energy without entropy= -0.999632047586E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.8180038E-04 (-0.4675982E-03)
number of electron 640.0000020 magnetization
augmentation part 48.7441890 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3583
2.4563 1.0782 1.0782 0.8207
free energy = -0.999632129387E+03 energy without entropy= -0.999632129387E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1757793E-03 (-0.9621046E-04)
number of electron 640.0000020 magnetization
augmentation part 48.7441959 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3352
2.4395 1.1071 1.1071 1.0112 1.0112
free energy = -0.999632305166E+03 energy without entropy= -0.999632305166E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.7676453E-04 (-0.8488592E-05)
number of electron 640.0000020 magnetization
augmentation part 48.7447171 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3848
2.6141 1.7654 1.0154 1.0154 1.1136 0.7849
free energy = -0.999632381931E+03 energy without entropy= -0.999632381931E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1245717E-03 (-0.5678992E-05)
number of electron 640.0000020 magnetization
augmentation part 48.7446653 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3830
2.6729 1.9141 1.0373 1.0373 0.9227 1.0485 1.0485
free energy = -0.999632506502E+03 energy without entropy= -0.999632506502E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.8428078E-04 (-0.1478056E-05)
number of electron 640.0000020 magnetization
augmentation part 48.7446795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4071
2.6136 2.2525 1.2906 1.2906 1.0221 1.0221 0.8829 0.8829
free energy = -0.999632590783E+03 energy without entropy= -0.999632590783E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.8136033E-04 (-0.4700105E-06)
number of electron 640.0000020 magnetization
augmentation part 48.7447089 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4566
2.7897 2.5809 1.6259 1.0128 1.0128 1.2310 0.8680 0.9942 0.9942
free energy = -0.999632672143E+03 energy without entropy= -0.999632672143E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.7087069E-04 (-0.5395287E-06)
number of electron 640.0000020 magnetization
augmentation part 48.7447180 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5098
3.2710 2.6350 1.7146 1.0240 1.0240 1.2728 1.2728 1.0959 0.8942 0.8942
free energy = -0.999632743014E+03 energy without entropy= -0.999632743014E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.5064570E-04 (-0.5258565E-06)
number of electron 640.0000020 magnetization
augmentation part 48.7447438 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5600
3.9856 2.6015 1.8137 1.6189 1.3831 1.0130 1.0130 0.9570 0.8938 0.9399
0.9399
free energy = -0.999632793660E+03 energy without entropy= -0.999632793660E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.2857638E-04 (-0.1748659E-06)
number of electron 640.0000020 magnetization
augmentation part 48.7447744 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6401
4.9391 2.6258 2.1446 1.4124 1.4124 1.1512 1.1512 1.0409 1.0409 1.0223
0.8702 0.8702
free energy = -0.999632822236E+03 energy without entropy= -0.999632822236E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1004589E-04 ( 0.3349043E-07)
number of electron 640.0000020 magnetization
augmentation part 48.7447774 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6422
5.3644 2.6807 2.1514 1.3760 1.3760 1.0217 1.0217 1.4122 1.3053 1.0677
0.8717 0.8501 0.8501
free energy = -0.999632832282E+03 energy without entropy= -0.999632832282E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.6012589E-05 ( 0.9037249E-07)
number of electron 640.0000020 magnetization
augmentation part 48.7447774 magnetization
free energy = -0.999632838295E+03 energy without entropy= -0.999632838295E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.4659 2 -99.4659 3 -98.7636 4 -98.7636 5 -97.9819
6 -97.9819 7 -98.0725 8 -98.0725 9 -78.6169 10 -78.6169
11 -78.8863 12 -78.8863 13 -78.9629 14 -78.9629 15 -79.1444
16 -79.1444 17 -79.5318 18 -79.5318 19 -78.2218 20 -78.2218
21 -79.3163 22 -79.3163 23 -79.7949 24 -79.7949 25 -79.4515
26 -79.4515 27 -80.1578 28 -80.1578 29 -79.8100 30 -79.8100
31 -77.4961 32 -77.4961 33 -79.7926 34 -79.7926 35 -77.8198
36 -77.8198 37 -78.0566 38 -78.0566 39 -77.2208 40 -77.2208
41 -78.0623 42 -78.0623 43 -78.5787 44 -78.5787 45 -77.8781
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51 -77.8283 52 -77.8283 53 -77.6809 54 -77.6809 55 -78.5873
56 -78.5873 57 -77.9718 58 -77.9718 59 -78.7308 60 -78.7308
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91 -42.0621 92 -42.0621 93 -42.5343 94 -42.5343 95 -41.3709
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101 -43.0717 102 -43.0717 103 -43.8083 104 -43.8083 105 -42.3454
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116 -42.8643 117 -43.1160 118 -43.1160 119 -41.8148 120 -41.8148
121 -42.1782 122 -42.1782 123 -41.1586 124 -41.1586 125 -42.4366
126 -42.4366 127 -41.5622 128 -41.5622 129 -41.7175 130 -41.7175
131 -41.7865 132 -41.7865 133 -42.7433 134 -42.7433 135 -42.3077
136 -42.3077 137 -41.5448 138 -41.5448 139 -41.6085 140 -41.6085
141 -41.6771 142 -41.6771 143 -41.9282 144 -41.9282 145 -41.5072
146 -41.5072 147 -41.7169 148 -41.7169 149 -43.3709 150 -43.3709
151 -42.1370 152 -42.1370 153 -42.3109 154 -42.3109 155 -42.0073
156 -42.0073 157 -41.7233 158 -41.7233 159 -41.1507 160 -41.1507
161 -40.9727 162 -40.9727 163 -43.0193 164 -43.0193 165 -40.9022
166 -40.9022 167 -41.7124 168 -41.7124 169 -43.2140 170 -43.2140
171 -40.8134 172 -40.8134 173 -42.4899 174 -42.4899 175 -40.6910
176 -40.6910 177 -41.4787 178 -41.4787 179 -42.7220 180 -42.7220
181 -41.7903 182 -41.7903 183 -42.7384 184 -42.7384 185 -42.8791
186 -42.8791 187 -44.8159 188 -44.8159 189 -42.5530 190 -42.5530
191 -42.2138 192 -42.2138
E-fermi : -3.2624 XC(G=0): -3.5628 alpha+bet : -2.5444
Fermi energy: -3.2624381697
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -27.8184 2.00000
3 -27.1559 2.00000
4 -27.1559 2.00000
5 -26.4523 2.00000
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324 0.3992 0.00000
325 0.8168 0.00000
326 0.9828 0.00000
327 1.1004 0.00000
328 1.2537 0.00000
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332 1.6240 0.00000
333 1.7479 0.00000
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361 3.3399 0.00000
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364 3.4359 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
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102502
Edisp (eV): -9.44716
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 137137.82349139280.19219************ -0.00000 0.00000 -384.34284
Hartree147878.54176148614.17587************ 0.00000 -0.00000 41.48667
E(xc) -2947.59761 -2938.54147 -2941.72828 -0.00000 0.00000 -1.61011
Local ************************279895.61441 -0.00000 -0.00000 209.48733
n-local -1700.11850 -1694.80875 -1688.97103 0.00000 -0.00000 -8.13076
augment 441.12391 414.99447 420.56951 0.00000 0.00000 8.88975
Kinetic 12506.39487 12111.21747 12190.29290 -0.00000 -0.00000 132.62549
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.67442 -12.79324 -9.99059 0.00000 0.00000 -0.25972
-------------------------------------------------------------------------------------
Total -1.70794 -3.84994 -2.18300 0.00000 0.00000 -1.85421
in kB -0.59782 -1.34757 -0.76410 0.00000 0.00000 -0.64902
external pressure = -0.90 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.462E+02 0.870E-10 0.586E+02 -.203E-12 0.249E-12 0.477E-11 -.462E+02 0.000E+00 -.586E+02 -.167E-03 -.332E-12 0.112E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.14751 4.96761 4.15373 0.167364 0.103710 -0.121176
21.94796 2.24286 4.15373 0.167364 -0.103710 -0.121176
1.39555 1.40495 4.33545 0.207844 -0.244204 0.057821
15.19600 5.80552 4.33545 0.207844 0.244204 0.057821
10.90677 1.38187 8.55606 0.071113 -0.015220 0.404044
24.70722 5.82860 8.55606 0.071113 0.015220 0.404044
3.82851 5.00071 8.61432 -0.377204 -0.145248 0.782322
17.62896 2.20976 8.61432 -0.377204 0.145248 0.782322
2.13019 2.52289 5.03531 -0.059888 0.057696 0.187060
15.93064 4.68758 5.03531 -0.059888 -0.057696 0.187060
7.45854 5.02261 5.44219 -0.265957 -0.081304 -0.102284
21.25899 2.18786 5.44219 -0.265957 0.081304 -0.102284
9.59640 5.21224 4.25034 -0.201573 0.181853 -0.168571
23.39685 1.99823 4.25034 -0.201573 -0.181853 -0.168571
7.86033 3.70047 3.41140 0.051085 -0.023721 0.152430
21.66078 3.51000 3.41140 0.051085 0.023721 0.152430
26.14994 6.98364 3.20061 -0.043184 -0.171118 -0.104951
12.34949 0.22683 3.20061 -0.043184 0.171118 -0.104951
0.98491 3.34478 7.51762 0.018748 -0.052172 -0.010847
14.78536 3.86569 7.51762 0.018748 0.052172 -0.010847
26.93420 4.16707 3.42624 -0.160246 0.094992 -0.150366
13.13375 3.04340 3.42624 -0.160246 -0.094992 -0.150366
10.36627 2.50877 2.86371 0.026597 -0.335372 -0.233121
24.16672 4.70170 2.86371 0.026597 0.335372 -0.233121
4.69812 2.82092 5.81625 0.623744 -0.247154 0.170389
18.49857 4.38955 5.81625 0.623744 0.247154 0.170389
4.85361 3.17762 3.33458 0.291153 0.253510 -0.486205
18.65406 4.03285 3.33458 0.291153 -0.253510 -0.486205
2.29666 5.02497 4.16382 -0.296526 0.120281 0.033712
16.09711 2.18550 4.16382 -0.296526 -0.120281 0.033712
4.55326 6.04339 9.35304 0.093154 -0.082699 -0.075340
18.35371 1.16708 9.35304 0.093154 0.082699 -0.075340
7.62311 6.15136 3.25151 0.177569 0.033855 0.244958
21.42356 1.05911 3.25151 0.177569 -0.033855 0.244958
10.12835 2.43869 7.84531 -0.140062 0.131516 -0.145440
23.92880 4.77178 7.84531 -0.140062 -0.131516 -0.145440
1.90038 1.20359 2.98595 -0.074682 0.001954 -0.207007
15.70083 6.00688 2.98595 -0.074682 -0.001954 -0.207007
10.55841 1.26135 9.95806 0.030732 -0.073483 -0.025099
24.35886 5.94912 9.95806 0.030732 0.073483 -0.025099
4.34310 4.92913 7.19644 0.227825 0.118409 -0.501654
18.14355 2.28134 7.19644 0.227825 -0.118409 -0.501654
27.53435 1.77579 4.37147 -0.364848 0.004214 -0.068272
13.73390 5.43468 4.37147 -0.364848 -0.004214 -0.068272
12.38968 1.75152 8.42021 0.118188 0.056581 -0.128765
26.19013 5.45895 8.42021 0.118188 -0.056581 -0.128765
2.36403 5.34105 8.59146 0.040661 -0.084229 -0.213420
16.16448 1.86942 8.59146 0.040661 0.084229 -0.213420
1.54702 0.14430 5.14871 -0.015177 -0.020084 0.042769
15.34747 7.06617 5.14871 -0.015177 0.020084 0.042769
10.71524 0.08993 7.80765 0.022709 -0.100537 -0.190270
24.51569 7.12054 7.80765 0.022709 0.100537 -0.190270
3.96150 3.63869 9.20831 -0.016085 0.148697 -0.003173
17.76195 3.57178 9.20831 -0.016085 -0.148697 -0.003173
11.10990 3.41750 5.55220 0.037287 0.143078 -0.122536
24.91035 3.79297 5.55220 0.037287 -0.143078 -0.122536
1.81076 0.58212 7.86910 0.028879 0.128636 -0.067095
15.61121 6.62835 7.86910 0.028879 -0.128636 -0.067095
10.29775 0.59347 5.20797 -0.041374 -0.081196 -0.164867
24.09820 6.61700 5.20797 -0.041374 0.081196 -0.164867
12.79702 4.12510 9.60612 -0.017264 0.090131 0.049404
26.59747 3.08537 9.60612 -0.017264 -0.090131 0.049404
26.95267 5.74744 5.85145 -0.020117 -0.008336 -0.089329
13.15222 1.46303 5.85145 -0.020117 0.008336 -0.089329
12.87853 5.88343 7.26371 0.025127 0.103482 0.111474
26.67898 1.32704 7.26371 0.025127 -0.103482 0.111474
1.80887 2.40973 10.19278 -0.086349 -0.189069 0.373923
15.60932 4.80074 10.19278 -0.086349 0.189069 0.373923
5.17534 6.30428 2.87335 0.071580 0.091272 0.266322
18.97579 0.90619 2.87335 0.071580 -0.091272 0.266322
7.30880 6.67715 9.92427 0.134910 0.072584 -0.060611
21.10925 0.53332 9.92427 0.134910 -0.072584 -0.060611
7.49698 2.78125 7.20891 0.027501 -0.189741 -0.053971
21.29743 4.42922 7.20891 0.027501 0.189741 -0.053971
7.42357 7.17384 7.34466 0.040929 0.022408 0.108885
21.22402 0.03663 7.34466 0.040929 -0.022408 0.108885
4.75866 7.19122 5.90775 -0.053584 -0.197652 -0.025578
18.55911 0.01925 5.90775 -0.053584 0.197652 -0.025578
6.99992 3.49474 10.28213 -0.098163 -0.497929 0.266782
20.80037 3.71573 10.28213 -0.098163 0.497929 0.266782
5.16493 1.39468 8.41957 0.064397 0.042365 -0.067383
18.96538 5.81579 8.41957 0.064397 -0.042365 -0.067383
6.85995 1.36479 4.63852 -0.184564 -0.089772 0.073836
20.66040 5.84568 4.63852 -0.184564 0.089772 0.073836
9.30326 4.96617 8.52909 0.069941 0.031979 -0.114090
23.10371 2.24430 8.52909 0.069941 -0.031979 -0.114090
13.52234 7.01492 9.92462 0.032939 -0.104285 -0.026937
27.32279 0.19555 9.92462 0.032939 0.104285 -0.026937
26.80854 6.74625 2.52413 0.033183 0.052787 0.114356
13.00809 0.46422 2.52413 0.033183 -0.052787 0.114356
1.43553 3.08917 6.68430 -0.054011 -0.032763 -0.039793
15.23598 4.12130 6.68430 -0.054011 0.032763 -0.039793
26.55351 0.55986 3.67431 0.091005 0.017673 -0.035010
12.75306 6.65061 3.67431 0.091005 -0.017673 -0.035010
1.48869 4.12235 7.89319 0.032677 0.126548 0.091220
15.28914 3.08812 7.89319 0.032677 -0.126548 0.091220
27.15826 3.31697 3.91427 0.055473 -0.069160 -0.055829
13.35781 3.89350 3.91427 0.055473 0.069160 -0.055829
26.57621 3.85234 2.57875 -0.028342 -0.040325 0.019376
12.77576 3.35813 2.57875 -0.028342 0.040325 0.019376
9.51329 2.93200 3.13332 -0.010041 0.093149 -0.075171
23.31374 4.27847 3.13332 -0.010041 -0.093149 -0.075171
23.93328 5.30566 2.13317 0.068735 -0.066411 0.245896
10.13283 1.90481 2.13317 0.068735 0.066411 0.245896
26.68894 1.66313 6.35380 -0.001197 0.146357 -0.149365
12.88849 5.54734 6.35380 -0.001197 -0.146357 -0.149365
3.78194 2.45457 5.76736 -0.229830 -0.050412 0.044001
17.58239 4.75590 5.76736 -0.229830 0.050412 0.044001
4.65469 3.63997 6.43023 -0.283915 0.198858 0.028119
18.45514 3.57050 6.43023 -0.283915 -0.198858 0.028119
5.76241 3.12936 2.96638 -0.058485 0.013311 0.259661
19.56286 4.08111 2.96638 -0.058485 -0.013311 0.259661
4.91768 2.97002 4.34926 0.053167 -0.197090 0.196126
18.71813 4.24045 4.34926 0.053167 0.197090 0.196126
1.90943 4.16798 4.51520 0.130764 0.260786 0.042580
15.70988 3.04249 4.51520 0.130764 -0.260786 0.042580
7.35132 2.15871 4.33972 0.212651 0.139855 -0.061321
21.15177 5.05176 4.33972 0.212651 -0.139855 -0.061321
10.71131 3.18658 6.43265 0.022713 -0.123549 0.248121
24.51176 4.02389 6.43265 0.022713 0.123549 0.248121
10.57312 4.15130 5.16600 0.017808 -0.106053 0.004720
24.37357 3.05917 5.16600 0.017808 0.106053 0.004720
2.01438 6.87221 8.20170 0.062070 -0.090113 0.151445
15.81483 0.33826 8.20170 0.062070 0.090113 0.151445
10.05951 6.95325 4.77904 0.035712 -0.080151 -0.006267
23.85996 0.25722 4.77904 0.035712 0.080151 -0.006267
12.69654 3.25099 9.12517 -0.104067 -0.063498 0.019248
26.49699 3.95948 9.12517 -0.104067 0.063498 0.019248
1.82559 0.49127 6.88812 -0.086065 0.010809 0.063428
15.62604 6.71920 6.88812 -0.086065 -0.010809 0.063428
10.36531 0.39215 6.18639 -0.033031 0.023592 0.167948
24.16576 6.81832 6.18639 -0.033031 -0.023592 0.167948
12.65156 3.93429 10.54653 0.051227 -0.042229 -0.099405
26.45201 3.27618 10.54653 0.051227 0.042229 -0.099405
-0.02797 6.50459 5.81842 0.071870 0.043806 -0.050652
13.77248 0.70588 5.81842 0.071870 -0.043806 -0.050652
12.04294 6.40226 7.42664 -0.076888 -0.009086 0.004162
25.84339 0.80821 7.42664 -0.076888 0.009086 0.004162
2.61527 2.89529 9.85921 0.150033 0.145512 -0.023540
16.41572 4.31518 9.85921 0.150033 -0.145512 -0.023540
12.93558 1.62094 6.81352 -0.016146 0.035953 0.126307
26.73603 5.58953 6.81352 -0.016146 -0.035953 0.126307
6.54676 6.18350 3.11064 -0.270782 -0.104710 -0.169642
20.34721 1.02697 3.11064 -0.270782 0.104710 -0.169642
6.50679 6.12471 10.02181 -0.137379 -0.054885 0.028868
20.30724 1.08576 10.02181 -0.137379 0.054885 0.028868
8.42494 2.50505 7.46255 -0.127427 0.121681 -0.001770
22.22539 4.70542 7.46255 -0.127427 -0.121681 -0.001770
4.94215 0.02006 2.69686 -0.064570 -0.058035 -0.026711
18.74260 7.19041 2.69686 -0.064570 0.058035 -0.026711
7.24403 0.17969 10.57791 -0.003701 0.003986 0.011765
21.04448 7.03078 10.57791 -0.003701 -0.003986 0.011765
7.57784 3.63365 6.73861 0.068645 0.215764 0.004219
21.37829 3.57682 6.73861 0.068645 -0.215764 0.004219
7.68558 6.32855 6.94024 0.028777 -0.073285 -0.005541
21.48603 0.88192 6.94024 0.028777 0.073285 -0.005541
4.59463 6.34359 6.44032 0.034681 0.076008 -0.091393
18.39508 0.86688 6.44032 0.034681 -0.076008 -0.091393
6.74872 2.55214 10.40931 0.053655 0.630352 -0.292350
20.54917 4.65833 10.40931 0.053655 -0.630352 -0.292350
7.40253 7.03669 8.34593 0.110530 -0.137736 0.103335
21.20298 0.17378 8.34593 0.110530 0.137736 0.103335
4.86758 6.92991 4.97496 0.099837 0.035617 -0.028926
18.66803 0.28056 4.97496 0.099837 -0.035617 -0.028926
7.34870 3.53825 9.37198 0.078958 -0.005503 0.032779
21.14915 3.67222 9.37198 0.078958 0.005503 0.032779
4.73538 0.58088 8.76741 -0.013896 -0.163363 0.080170
18.53583 6.62959 8.76741 -0.013896 0.163363 0.080170
7.31424 0.57615 4.27998 0.196004 -0.049754 -0.037119
21.11469 6.63432 4.27998 0.196004 0.049754 -0.037119
9.91354 4.21926 8.68389 -0.119332 0.015165 -0.097134
23.71399 2.99121 8.68389 -0.119332 -0.015165 -0.097134
1.86522 5.87729 4.51823 0.170500 -0.234082 0.032731
15.66567 1.33318 4.51823 0.170500 0.234082 0.032731
9.84200 5.77984 8.62393 -0.183617 -0.056933 -0.074270
23.64245 1.43063 8.62393 -0.183617 0.056933 -0.074270
4.65906 2.20192 8.70106 0.044640 0.075188 0.074444
18.45951 5.00855 8.70106 0.044640 -0.075188 0.074444
12.74813 6.90135 10.50400 -0.041356 0.019489 -0.069493
26.54858 0.30912 10.50400 -0.041356 -0.019489 -0.069493
13.26329 0.58163 9.34802 -0.042858 0.034763 0.052036
27.06374 6.62884 9.34802 -0.042858 -0.034763 0.052036
15.84005 5.19389 11.05475 -0.080895 -0.055076 -0.381173
2.03960 2.01658 11.05475 -0.080895 0.055076 -0.381173
11.73192 1.83827 4.43356 0.008838 0.009323 0.089701
25.53237 5.37220 4.43356 0.008838 -0.009323 0.089701
3.99149 4.91985 3.33132 -0.035940 0.091727 -0.036207
17.79194 2.29062 3.33132 -0.035940 -0.091727 -0.036207
6.15099 1.32406 6.65178 -0.147512 0.134132 0.011964
19.95144 5.88641 6.65178 -0.147512 -0.134132 0.011964
14.21133 5.40681 8.76236 0.082002 -0.014064 -0.038418
0.41088 1.80366 8.76236 0.082002 0.014064 -0.038418
-----------------------------------------------------------------------------------
total drift: 0.000312 0.000000 0.001223
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1009.0799977322 eV
energy without entropy= -1009.0799977322 energy(sigma->0) = -1009.07999773
d Force = 0.6861355E-01[-0.632E-02, 0.144E+00] d Energy = 0.6932852E-01-0.715E-03
d Force =-0.7778624E+02[-0.757E+02,-0.799E+02] d Ewald =-0.7778014E+02-0.610E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.3791346E-02 (-0.6834289E+01)
number of electron 640.0000016 magnetization
augmentation part 48.7298188 magnetization
free energy = -0.999636623628E+03 energy without entropy= -0.999636623628E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1274833E+00 (-0.1400853E+00)
number of electron 640.0000016 magnetization
augmentation part 48.7471967 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9231
0.9231
free energy = -0.999764106938E+03 energy without entropy= -0.999764106938E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.8290268E-02 (-0.2179679E-02)
number of electron 640.0000016 magnetization
augmentation part 48.7391277 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4436
1.0438 1.8435
free energy = -0.999755816670E+03 energy without entropy= -0.999755816670E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.2900296E-02 (-0.1817261E-02)
number of electron 640.0000016 magnetization
augmentation part 48.7355391 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3945
2.2013 0.9911 0.9911
free energy = -0.999752916374E+03 energy without entropy= -0.999752916374E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1235965E-03 (-0.4009240E-03)
number of electron 640.0000016 magnetization
augmentation part 48.7364840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3484
2.4033 1.0751 1.0751 0.8401
free energy = -0.999753039970E+03 energy without entropy= -0.999753039970E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.8864491E-04 (-0.7580997E-04)
number of electron 640.0000016 magnetization
augmentation part 48.7365465 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3473
2.4315 1.1138 1.1138 1.0386 1.0386
free energy = -0.999753128615E+03 energy without entropy= -0.999753128615E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.7092577E-04 (-0.6432963E-05)
number of electron 640.0000016 magnetization
augmentation part 48.7371551 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4094
2.6773 1.8360 1.0145 1.0145 1.0778 0.8364
free energy = -0.999753199541E+03 energy without entropy= -0.999753199541E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1028803E-03 (-0.4089590E-05)
number of electron 640.0000016 magnetization
augmentation part 48.7371005 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3809
2.6412 1.7742 1.0312 1.0312 1.2634 0.9626 0.9626
free energy = -0.999753302421E+03 energy without entropy= -0.999753302421E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.5709950E-04 (-0.2111711E-05)
number of electron 640.0000016 magnetization
augmentation part 48.7370119 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3582
2.6422 2.0989 1.2298 1.2298 1.0160 1.0160 0.8166 0.8166
free energy = -0.999753359521E+03 energy without entropy= -0.999753359521E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.5142106E-04 (-0.1616026E-06)
number of electron 640.0000016 magnetization
augmentation part 48.7370504 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4412
2.6583 2.6583 1.6447 0.9894 0.9894 1.1216 1.1216 0.8937 0.8937
free energy = -0.999753410942E+03 energy without entropy= -0.999753410942E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.5402789E-04 (-0.4904264E-06)
number of electron 640.0000016 magnetization
augmentation part 48.7370882 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5418
3.7535 2.6205 1.6916 1.0039 1.0039 1.2846 1.1518 1.1518 0.8783 0.8783
free energy = -0.999753464970E+03 energy without entropy= -0.999753464970E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.3537670E-04 (-0.7428224E-06)
number of electron 640.0000016 magnetization
augmentation part 48.7371006 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5341
4.2191 2.6391 1.6714 0.9996 0.9996 1.4742 1.4011 1.0567 0.8801 0.8801
0.6537
free energy = -0.999753500346E+03 energy without entropy= -0.999753500346E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1032685E-04 (-0.2526916E-06)
number of electron 640.0000016 magnetization
augmentation part 48.7370871 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4822
4.5391 2.6347 1.8418 1.4173 1.4173 0.9994 0.9994 1.0241 0.8563 0.8563
0.6000 0.6000
free energy = -0.999753510673E+03 energy without entropy= -0.999753510673E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.2297733E-05 ( 0.9362646E-07)
number of electron 640.0000016 magnetization
augmentation part 48.7370871 magnetization
free energy = -0.999753512971E+03 energy without entropy= -0.999753512971E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.4298 2 -99.4298 3 -98.7604 4 -98.7604 5 -98.0084
6 -98.0084 7 -98.1103 8 -98.1103 9 -78.6073 10 -78.6073
11 -78.8318 12 -78.8318 13 -78.9423 14 -78.9423 15 -79.1228
16 -79.1228 17 -79.5242 18 -79.5242 19 -78.2317 20 -78.2317
21 -79.3070 22 -79.3070 23 -79.7813 24 -79.7813 25 -79.4075
26 -79.4075 27 -80.1587 28 -80.1587 29 -79.8686 30 -79.8686
31 -77.5711 32 -77.5711 33 -79.7667 34 -79.7667 35 -77.8108
36 -77.8108 37 -78.0660 38 -78.0660 39 -77.2884 40 -77.2884
41 -78.0021 42 -78.0021 43 -78.5478 44 -78.5478 45 -77.9182
46 -77.9182 47 -77.6818 48 -77.6818 49 -78.5133 50 -78.5133
51 -77.8235 52 -77.8235 53 -77.7722 54 -77.7722 55 -78.5761
56 -78.5761 57 -77.9888 58 -77.9888 59 -78.7263 60 -78.7263
61 -78.6069 62 -78.6069 63 -78.5728 64 -78.5728 65 -78.3386
66 -78.3386 67 -78.6370 68 -78.6370 69 -78.9740 70 -78.9740
71 -78.0205 72 -78.0205 73 -78.6107 74 -78.6107 75 -78.1446
76 -78.1446 77 -78.8547 78 -78.8547 79 -77.0481 80 -77.0481
81 -78.2551 82 -78.2551 83 -79.4956 84 -79.4956 85 -76.8956
86 -76.8956 87 -78.7515 88 -78.7515 89 -43.5938 90 -43.5938
91 -42.0794 92 -42.0794 93 -42.5349 94 -42.5349 95 -41.3799
96 -41.3799 97 -42.2745 98 -42.2745 99 -43.4576 100 -43.4576
101 -43.0165 102 -43.0165 103 -43.8499 104 -43.8499 105 -42.2916
106 -42.2916 107 -42.7371 108 -42.7371 109 -41.9289 110 -41.9289
111 -43.8858 112 -43.8858 113 -42.6425 114 -42.6425 115 -42.9947
116 -42.9947 117 -43.0684 118 -43.0684 119 -41.7531 120 -41.7531
121 -42.2193 122 -42.2193 123 -41.1609 124 -41.1609 125 -42.4589
126 -42.4589 127 -41.5973 128 -41.5973 129 -41.7436 130 -41.7436
131 -41.7685 132 -41.7685 133 -42.7838 134 -42.7838 135 -42.2804
136 -42.2804 137 -41.5200 138 -41.5200 139 -41.5935 140 -41.5935
141 -41.6728 142 -41.6728 143 -41.8784 144 -41.8784 145 -41.5205
146 -41.5205 147 -41.7216 148 -41.7216 149 -43.3350 150 -43.3350
151 -42.2085 152 -42.2085 153 -42.2715 154 -42.2715 155 -42.0112
156 -42.0112 157 -41.7457 158 -41.7457 159 -41.1871 160 -41.1871
161 -40.9894 162 -40.9894 163 -42.9955 164 -42.9955 165 -40.9319
166 -40.9319 167 -41.7430 168 -41.7430 169 -43.2090 170 -43.2090
171 -40.8496 172 -40.8496 173 -42.6038 174 -42.6038 175 -40.7415
176 -40.7415 177 -41.5228 178 -41.5228 179 -42.7377 180 -42.7377
181 -41.8436 182 -41.8436 183 -42.8254 184 -42.8254 185 -42.8812
186 -42.8812 187 -44.8449 188 -44.8449 189 -42.5528 190 -42.5528
191 -42.2417 192 -42.2417
E-fermi : -3.2757 XC(G=0): -3.5607 alpha+bet : -2.5444
Fermi energy: -3.2756602013
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.8255 2.00000
2 -27.8255 2.00000
3 -27.1218 2.00000
4 -27.1218 2.00000
5 -26.4892 2.00000
6 -26.4892 2.00000
7 -26.4241 2.00000
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9 -24.8685 2.00000
10 -24.8685 2.00000
11 -24.4675 2.00000
12 -24.4673 2.00000
13 -24.3040 2.00000
14 -24.3038 2.00000
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17 -24.2203 2.00000
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19 -24.0960 2.00000
20 -24.0957 2.00000
21 -24.0017 2.00000
22 -24.0014 2.00000
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25 -23.7711 2.00000
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48 -23.0129 2.00000
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250 -6.0806 2.00000
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260 -5.8852 2.00000
261 -5.8760 2.00000
262 -5.8591 2.00000
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265 -5.8038 2.00000
266 -5.7948 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
43.555 50.027 0.009 -0.016 -0.004 0.013 -0.022 -0.005
50.027 57.463 0.011 -0.019 -0.005 0.014 -0.025 -0.006
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-0.004 -0.005 0.002 -0.003 8.867 0.003 -0.004 12.008
0.013 0.014 12.000 0.003 0.003 16.271 0.004 0.004
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-0.005 -0.006 0.003 -0.004 12.008 0.004 -0.005 16.282
total augmentation occupancy for first ion, spin component: 1
57.151 -45.591 -0.705 1.318 0.883 0.504 -0.927 -0.565
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1.318 -1.036 0.758 10.058 -0.800 -0.455 -5.108 0.489
0.883 -0.719 0.659 -0.800 10.557 -0.403 0.489 -5.408
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-0.565 0.458 -0.402 0.489 -5.408 0.247 -0.300 2.947
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102540
Edisp (eV): -9.46111
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 137172.85585139320.93762************ 0.00000 0.00000 -367.70439
Hartree147887.36722148636.18434************ -0.00000 -0.00000 44.81246
E(xc) -2947.42602 -2938.46175 -2941.83824 0.00000 -0.00000 -1.58673
Local ************************279958.91494 -0.00000 -0.00000 193.50238
n-local -1699.60748 -1694.65646 -1689.65904 0.00000 -0.00000 -7.97326
augment 440.67527 414.69395 421.08878 0.00000 0.00000 8.67478
Kinetic 12499.85234 12108.11799 12199.76298 -0.00000 0.00000 129.64621
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.66015 -12.78546 -10.01287 0.00000 0.00000 -0.27606
-------------------------------------------------------------------------------------
Total -3.37198 -2.83884 -1.88588 0.00000 0.00000 -0.90461
in kB -1.18027 -0.99366 -0.66010 0.00000 0.00000 -0.31663
external pressure = -0.94 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.122E+02 -.101E+02 0.560E+03 0.140E+02 0.695E+01 -.554E+03 -.170E+01 0.325E+01 -.560E+01 -.430E-03 0.212E-04 0.404E-03
-.122E+02 0.101E+02 0.560E+03 0.140E+02 -.695E+01 -.554E+03 -.170E+01 -.325E+01 -.560E+01 -.430E-03 -.212E-04 0.404E-03
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-----------------------------------------------------------------------------------------------
0.504E+02 -.544E-10 0.552E+02 0.644E-12 -.990E-13 -.509E-11 -.504E+02 0.000E+00 -.552E+02 0.214E-02 -.119E-12 -.605E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.14310 4.97096 4.14247 0.088385 0.085161 0.012329
21.94355 2.23951 4.14247 0.088385 -0.085161 0.012329
1.39373 1.40227 4.33901 0.063290 -0.142191 0.085787
15.19418 5.80820 4.33901 0.063290 0.142191 0.085787
10.91440 1.38052 8.55798 -0.069332 -0.007137 -0.014507
24.71485 5.82995 8.55798 -0.069332 0.007137 -0.014507
3.82744 4.99979 8.61691 -0.317520 -0.083902 0.132842
17.62789 2.21068 8.61691 -0.317520 0.083902 0.132842
2.12900 2.52130 5.04048 -0.083873 0.002634 0.129748
15.92945 4.68917 5.04048 -0.083873 -0.002634 0.129748
7.43452 5.02346 5.41991 -0.263009 -0.015748 -0.027961
21.23497 2.18701 5.41991 -0.263009 0.015748 -0.027961
9.58896 5.20216 4.25667 -0.028687 0.233002 -0.154941
23.38941 2.00831 4.25667 -0.028687 -0.233002 -0.154941
7.85774 3.70351 3.40484 0.015456 -0.134973 0.002269
21.65819 3.50696 3.40484 0.015456 0.134973 0.002269
26.15318 6.98067 3.20002 -0.068535 -0.208557 -0.122906
12.35273 0.22980 3.20002 -0.068535 0.208557 -0.122906
0.98273 3.34419 7.51414 0.011086 -0.015970 0.082003
14.78318 3.86628 7.51414 0.011086 0.015970 0.082003
26.93647 4.16552 3.41784 -0.182094 0.146873 -0.122367
13.13602 3.04495 3.41784 -0.182094 -0.146873 -0.122367
10.36852 2.51082 2.85264 -0.041689 -0.112681 0.028690
24.16897 4.69965 2.85264 -0.041689 0.112681 0.028690
4.69694 2.81078 5.83036 0.396489 -0.297598 0.159195
18.49739 4.39969 5.83036 0.396489 0.297598 0.159195
4.86704 3.17431 3.34104 0.280015 0.263507 -0.492227
18.66749 4.03616 3.34104 0.280015 -0.263507 -0.492227
2.28485 5.02804 4.15777 -0.054102 0.130812 -0.134879
16.08530 2.18243 4.15777 -0.054102 -0.130812 -0.134879
4.55335 6.04025 9.34888 0.149921 0.034204 0.073582
18.35380 1.17022 9.34888 0.149921 -0.034204 0.073582
7.63902 6.15844 3.23875 0.085159 0.042057 0.202521
21.43947 1.05203 3.23875 0.085159 -0.042057 0.202521
10.12862 2.44044 7.84879 -0.014074 -0.012646 -0.044673
23.92907 4.77003 7.84879 -0.014074 0.012646 -0.044673
1.89982 1.19700 2.98989 -0.068157 0.001767 -0.154556
15.70027 6.01347 2.98989 -0.068157 -0.001767 -0.154556
10.56826 1.25619 9.95646 0.004960 -0.086987 0.167169
24.36871 5.95428 9.95646 0.004960 0.086987 0.167169
4.34853 4.93025 7.19009 0.102711 0.088378 -0.164826
18.14898 2.28022 7.19009 0.102711 -0.088378 -0.164826
27.52878 1.77926 4.36907 -0.187093 -0.048136 -0.061732
13.72833 5.43121 4.36907 -0.187093 0.048136 -0.061732
12.39513 1.75263 8.41616 0.103592 0.055788 -0.104809
26.19558 5.45784 8.41616 0.103592 -0.055788 -0.104809
2.36374 5.34098 8.58252 0.041354 -0.079723 -0.150642
16.16419 1.86949 8.58252 0.041354 0.079723 -0.150642
1.53733 0.14398 5.15724 -0.002865 0.006877 0.010197
15.33778 7.06649 5.15724 -0.002865 -0.006877 0.010197
10.71932 0.08660 7.80453 0.044733 0.061984 -0.098770
24.51977 7.12387 7.80453 0.044733 -0.061984 -0.098770
3.95877 3.63970 9.20234 -0.016492 -0.025428 0.116398
17.75922 3.57077 9.20234 -0.016492 0.025428 0.116398
11.11315 3.41995 5.55375 0.088965 -0.063421 0.091297
24.91360 3.79052 5.55375 0.088965 0.063421 0.091297
1.81398 0.58510 7.87156 0.040951 0.076223 0.033317
15.61443 6.62537 7.87156 0.040951 -0.076223 0.033317
10.29514 0.59426 5.20208 0.004831 -0.005477 -0.080550
24.09559 6.61621 5.20208 0.004831 0.005477 -0.080550
12.79248 4.12472 9.60554 -0.002316 0.125760 0.003804
26.59293 3.08575 9.60554 -0.002316 -0.125760 0.003804
26.95317 5.74639 5.84898 0.005854 0.019221 -0.065492
13.15272 1.46408 5.84898 0.005854 -0.019221 -0.065492
12.88161 5.88631 7.26400 0.030488 0.053336 -0.028878
26.68206 1.32416 7.26400 0.030488 -0.053336 -0.028878
1.80510 2.41687 10.19971 0.030396 0.011652 0.065636
15.60555 4.79360 10.19971 0.030396 -0.011652 0.065636
5.18890 6.29620 2.89505 -0.059258 0.184080 0.244205
18.98935 0.91427 2.89505 -0.059258 -0.184080 0.244205
7.31629 6.67765 9.92982 0.016361 -0.119243 -0.133349
21.11674 0.53282 9.92982 0.016361 0.119243 -0.133349
7.49890 2.77737 7.20151 0.040811 -0.016363 -0.111939
21.29935 4.43310 7.20151 0.040811 0.016363 -0.111939
7.42669 7.17557 7.35037 0.032313 0.006787 0.075517
21.22714 0.03490 7.35037 0.032313 -0.006787 0.075517
4.75748 7.18787 5.90487 -0.007488 -0.007546 -0.095118
18.55793 0.02260 5.90487 -0.007488 0.007546 -0.095118
6.99493 3.49340 10.29206 -0.080156 -0.496739 0.196936
20.79538 3.71707 10.29206 -0.080156 0.496739 0.196936
5.17194 1.39338 8.42793 -0.009065 0.033195 -0.019104
18.97239 5.81709 8.42793 -0.009065 -0.033195 -0.019104
6.85818 1.36509 4.63701 -0.109778 0.019291 0.044070
20.65863 5.84538 4.63701 -0.109778 -0.019291 0.044070
9.29914 4.96353 8.50296 0.040844 -0.005873 -0.093429
23.09959 2.24694 8.50296 0.040844 0.005873 -0.093429
13.51759 7.01553 9.92626 0.034312 -0.156681 0.013421
27.31804 0.19494 9.92626 0.034312 0.156681 0.013421
26.81840 6.73811 2.53240 0.043740 0.047657 0.091442
13.01795 0.47236 2.53240 0.043740 -0.047657 0.091442
1.43160 3.08186 6.68327 -0.023311 -0.038451 -0.096444
15.23205 4.12861 6.68327 -0.023311 0.038451 -0.096444
26.55237 0.55917 3.67094 0.108509 0.060975 -0.001504
12.75192 6.65130 3.67094 0.108509 -0.060975 -0.001504
1.49077 4.12166 7.88691 0.003223 0.090940 0.066998
15.29122 3.08881 7.88691 0.003223 -0.090940 0.066998
27.15718 3.31613 3.90747 0.080582 -0.108362 -0.039123
13.35673 3.89434 3.90747 0.080582 0.108362 -0.039123
26.55739 3.85011 2.58083 -0.038601 -0.057988 -0.035380
12.75694 3.36036 2.58083 -0.038601 0.057988 -0.035380
9.51542 2.93898 3.12814 0.121878 0.024344 -0.126754
23.31587 4.27149 3.12814 0.121878 -0.024344 -0.126754
23.92579 5.31986 2.14605 0.010159 0.087149 0.051102
10.12534 1.89061 2.14605 0.010159 -0.087149 0.051102
26.68984 1.67401 6.35588 -0.006366 0.094128 -0.012800
12.88939 5.53646 6.35588 -0.006366 -0.094128 -0.012800
3.77523 2.44525 5.78479 -0.033150 0.003206 0.018221
17.57568 4.76522 5.78479 -0.033150 -0.003206 0.018221
4.64904 3.63198 6.44367 -0.247117 0.228185 0.010107
18.44949 3.57849 6.44367 -0.247117 -0.228185 0.010107
5.78529 3.15627 2.99121 -0.046999 -0.012873 0.255468
19.58574 4.05420 2.99121 -0.046999 0.012873 0.255468
4.91869 2.96218 4.35226 0.076306 -0.228883 0.240195
18.71914 4.24829 4.35226 0.076306 0.228883 0.240195
1.90466 4.17941 4.51420 -0.001054 0.028275 0.137968
15.70511 3.03106 4.51420 -0.001054 -0.028275 0.137968
7.35413 2.15991 4.33838 0.139078 0.035046 -0.013335
21.15458 5.05056 4.33838 0.139078 -0.035046 -0.013335
10.71010 3.18733 6.43683 0.094619 -0.099886 0.106860
24.51055 4.02314 6.43683 0.094619 0.099886 0.106860
10.57376 4.14444 5.16609 -0.097712 0.051332 -0.067237
24.37421 3.06603 5.16609 -0.097712 -0.051332 -0.067237
2.01600 6.87055 8.19844 0.046458 -0.019441 0.128104
15.81645 0.33992 8.19844 0.046458 0.019441 0.128104
10.06345 6.95391 4.77475 0.008104 -0.154858 -0.046910
23.86390 0.25656 4.77475 0.008104 0.154858 -0.046910
12.69451 3.25083 9.12489 -0.099083 -0.074503 0.004894
26.49496 3.95964 9.12489 -0.099083 0.074503 0.004894
1.81904 0.49745 6.89142 -0.080769 0.000607 0.001268
15.61949 6.71302 6.89142 -0.080769 -0.000607 0.001268
10.36523 0.39168 6.18136 -0.033968 0.042006 0.123750
24.16568 6.81879 6.18136 -0.033968 -0.042006 0.123750
12.65072 3.93372 10.54518 0.044980 -0.055526 -0.034634
26.45117 3.27675 10.54518 0.044980 0.055526 -0.034634
-0.03329 6.50999 5.81921 0.043541 0.005423 -0.052993
13.76716 0.70048 5.81921 0.043541 -0.005423 -0.052993
12.04222 6.40189 7.42302 -0.061466 -0.016923 0.010430
25.84267 0.80858 7.42302 -0.061466 0.016923 0.010430
2.61541 2.90014 9.85570 -0.021787 0.046025 0.050502
16.41586 4.31033 9.85570 -0.021787 -0.046025 0.050502
12.93556 1.62523 6.81087 -0.009400 0.029832 0.097235
26.73601 5.58524 6.81087 -0.009400 -0.029832 0.097235
6.55665 6.19651 3.10954 -0.247995 -0.119336 -0.182404
20.35710 1.01396 3.10954 -0.247995 0.119336 -0.182404
6.50793 6.12826 10.02335 -0.015172 0.022041 0.015304
20.30838 1.08221 10.02335 -0.015172 -0.022041 0.015304
8.42547 2.50587 7.46141 -0.100904 0.088466 0.007077
22.22592 4.70460 7.46141 -0.100904 -0.088466 0.007077
4.93498 0.00657 2.70281 -0.007669 -0.174564 0.000849
18.73543 7.20390 2.70281 -0.007669 0.174564 0.000849
7.24780 0.18230 10.57687 -0.011646 0.110738 0.106335
21.04825 7.02817 10.57687 -0.011646 -0.110738 0.106335
7.58220 3.63923 6.74301 0.027095 0.084158 0.055829
21.38265 3.57124 6.74301 0.027095 -0.084158 0.055829
7.68516 6.33048 6.94232 0.022649 -0.060639 0.007210
21.48561 0.87999 6.94232 0.022649 0.060639 0.007210
4.59865 6.34403 6.43613 0.006935 -0.081061 -0.019070
18.39910 0.86644 6.43613 0.006935 0.081061 -0.019070
6.73363 2.55077 10.39517 0.049407 0.619128 -0.269885
20.53408 4.65970 10.39517 0.049407 -0.619128 -0.269885
7.40849 7.03664 8.35146 0.105449 -0.135257 0.083059
21.20894 0.17383 8.35146 0.105449 0.135257 0.083059
4.88166 6.93038 4.97276 0.101829 0.009366 -0.027751
18.68211 0.28009 4.97276 0.101829 -0.009366 -0.027751
7.35816 3.54955 9.38731 0.068698 0.008147 0.066386
21.15861 3.66092 9.38731 0.068698 -0.008147 0.066386
4.73079 0.58110 8.76843 0.028196 -0.116947 0.049974
18.53124 6.62937 8.76843 0.028196 0.116947 0.049974
7.31383 0.57716 4.27985 0.207243 -0.057405 -0.039872
21.11428 6.63331 4.27985 0.207243 0.057405 -0.039872
9.90851 4.22059 8.68132 -0.128014 0.022862 -0.114073
23.70896 2.98988 8.68132 -0.128014 -0.022862 -0.114073
1.86565 5.87331 4.52105 0.051816 -0.032212 0.103184
15.66610 1.33716 4.52105 0.051816 0.032212 0.103184
9.82687 5.78066 8.61905 -0.155114 -0.026342 -0.082990
23.62732 1.42981 8.61905 -0.155114 0.026342 -0.082990
4.65828 2.20069 8.69780 0.080385 0.034957 0.061177
18.45873 5.00978 8.69780 0.080385 -0.034957 0.061177
12.73203 6.90214 10.49088 -0.026550 0.013838 -0.063845
26.53248 0.30833 10.49088 -0.026550 -0.013838 -0.063845
13.26716 0.58120 9.34774 -0.041082 0.080149 0.012782
27.06761 6.62927 9.34774 -0.041082 -0.080149 0.012782
15.84952 5.20072 11.04573 -0.029615 0.049346 -0.152739
2.04907 2.00975 11.04573 -0.029615 -0.049346 -0.152739
11.73772 1.84211 4.42942 -0.035920 -0.005584 0.121608
25.53817 5.36836 4.42942 -0.035920 0.005584 0.121608
3.99486 4.90835 3.35256 0.008085 0.190697 -0.044629
17.79531 2.30212 3.35256 0.008085 -0.190697 -0.044629
6.14943 1.32365 6.65167 -0.137677 0.121182 0.006404
19.94988 5.88682 6.65167 -0.137677 -0.121182 0.006404
14.21104 5.40580 8.76614 0.071483 -0.014849 -0.060627
0.41059 1.80467 8.76614 0.071483 0.014849 -0.060627
-----------------------------------------------------------------------------------
total drift: 0.000462 -0.000000 -0.005897
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1009.2146183157 eV
energy without entropy= -1009.2146183157 energy(sigma->0) = -1009.21461832
d Force = 0.1347645E+00[ 0.935E-01, 0.176E+00] d Energy = 0.1346206E+00 0.144E-03
d Force =-0.1970657E+02[-0.183E+02,-0.211E+02] d Ewald =-0.1970744E+02 0.873E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.134621 1 .order -0.134765 -0.175986 -0.093543
(g-gl).g = 0.656E+00 g.g = 0.639E+00 gl.gl = 0.766E+00
g(Force) = 0.639E+00 g(Stress)= 0.000E+00 ortho =-0.201E-01
gamma = 0.85636
trial = 0.28300
opt step = 0.60411 (harmonic = 0.60411) maximal distance =0.05744925
next E = -1009.267832 (d E = -0.18783)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1132085E+00 (-0.8780368E+01)
number of electron 639.9999992 magnetization
augmentation part 48.7129424 magnetization
free energy = -0.999640302187E+03 energy without entropy= -0.999640302187E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1642340E+00 (-0.1809436E+00)
number of electron 639.9999992 magnetization
augmentation part 48.7359108 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9231
0.9231
free energy = -0.999804536178E+03 energy without entropy= -0.999804536178E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1071049E-01 (-0.2827974E-02)
number of electron 639.9999992 magnetization
augmentation part 48.7251283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4429
1.0414 1.8444
free energy = -0.999793825685E+03 energy without entropy= -0.999793825685E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.3729403E-02 (-0.2374941E-02)
number of electron 639.9999992 magnetization
augmentation part 48.7201007 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3884
2.1874 0.9890 0.9890
free energy = -0.999790096282E+03 energy without entropy= -0.999790096282E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1304747E-03 (-0.5130810E-03)
number of electron 639.9999992 magnetization
augmentation part 48.7215371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3455
2.3959 1.0741 1.0741 0.8381
free energy = -0.999790226757E+03 energy without entropy= -0.999790226757E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1143452E-03 (-0.1018963E-03)
number of electron 639.9999992 magnetization
augmentation part 48.7217059 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3427
2.4299 1.1126 1.1126 1.0292 1.0292
free energy = -0.999790341102E+03 energy without entropy= -0.999790341102E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.8490858E-04 (-0.8478458E-05)
number of electron 639.9999992 magnetization
augmentation part 48.7224776 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4048
2.6658 1.8322 1.0153 1.0153 1.0687 0.8314
free energy = -0.999790426010E+03 energy without entropy= -0.999790426010E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1273987E-03 (-0.5377170E-05)
number of electron 639.9999992 magnetization
augmentation part 48.7223971 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3771
2.6495 1.8022 1.0256 1.0256 1.1945 0.9710 0.9710
free energy = -0.999790553409E+03 energy without entropy= -0.999790553409E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.7056291E-04 (-0.2807718E-05)
number of electron 639.9999992 magnetization
augmentation part 48.7222877 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3492
2.6611 2.0728 1.1993 1.1993 1.0173 1.0173 0.8374 0.7892
free energy = -0.999790623972E+03 energy without entropy= -0.999790623972E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.6253549E-04 (-0.2230611E-06)
number of electron 639.9999992 magnetization
augmentation part 48.7223322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4283
2.6216 2.6216 1.6282 0.9835 0.9835 1.1032 1.1032 0.9050 0.9050
free energy = -0.999790686508E+03 energy without entropy= -0.999790686508E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.6810190E-04 (-0.7065687E-06)
number of electron 639.9999992 magnetization
augmentation part 48.7223765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5285
3.6992 2.6212 1.7128 1.0027 1.0027 1.2311 1.1272 1.1272 0.8806 0.8806
free energy = -0.999790754610E+03 energy without entropy= -0.999790754610E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.4357679E-04 (-0.8374233E-06)
number of electron 639.9999992 magnetization
augmentation part 48.7223700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5285
4.1581 2.6377 0.9977 0.9977 1.6040 1.5145 1.3669 1.0461 0.8978 0.8978
0.6949
free energy = -0.999790798186E+03 energy without entropy= -0.999790798186E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1468412E-04 (-0.4334788E-06)
number of electron 639.9999992 magnetization
augmentation part 48.7223666 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4822
4.5301 2.6188 1.8268 1.4062 1.4062 0.9976 0.9976 1.0200 0.8579 0.8579
0.6336 0.6336
free energy = -0.999790812870E+03 energy without entropy= -0.999790812870E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.3135705E-05 ( 0.6229898E-07)
number of electron 639.9999992 magnetization
augmentation part 48.7223666 magnetization
free energy = -0.999790816006E+03 energy without entropy= -0.999790816006E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.3921 2 -99.3921 3 -98.7575 4 -98.7575 5 -98.0392
6 -98.0392 7 -98.1539 8 -98.1539 9 -78.5977 10 -78.5977
11 -78.7723 12 -78.7723 13 -78.9209 14 -78.9209 15 -79.1025
16 -79.1025 17 -79.5158 18 -79.5158 19 -78.2430 20 -78.2430
21 -79.2964 22 -79.2964 23 -79.7667 24 -79.7667 25 -79.3603
26 -79.3603 27 -80.1543 28 -80.1543 29 -79.9331 30 -79.9331
31 -77.6570 32 -77.6570 33 -79.7400 34 -79.7400 35 -77.8020
36 -77.8020 37 -78.0772 38 -78.0772 39 -77.3657 40 -77.3657
41 -77.9353 42 -77.9353 43 -78.5134 44 -78.5134 45 -77.9641
46 -77.9641 47 -77.7382 48 -77.7382 49 -78.5163 50 -78.5163
51 -77.8190 52 -77.8190 53 -77.8767 54 -77.8767 55 -78.5644
56 -78.5644 57 -78.0082 58 -78.0082 59 -78.7225 60 -78.7225
61 -78.6383 62 -78.6383 63 -78.5630 64 -78.5630 65 -78.3236
66 -78.3236 67 -78.6711 68 -78.6711 69 -78.9829 70 -78.9829
71 -78.0717 72 -78.0717 73 -78.6077 74 -78.6077 75 -78.1561
76 -78.1561 77 -78.8374 78 -78.8374 79 -77.0960 80 -77.0960
81 -78.3013 82 -78.3013 83 -79.4782 84 -79.4782 85 -76.9511
86 -76.9511 87 -78.7818 88 -78.7818 89 -43.5813 90 -43.5813
91 -42.0986 92 -42.0986 93 -42.5357 94 -42.5357 95 -41.3897
96 -41.3897 97 -42.2626 98 -42.2626 99 -43.4450 100 -43.4450
101 -42.9557 102 -42.9557 103 -43.8862 104 -43.8862 105 -42.2294
106 -42.2294 107 -42.6499 108 -42.6499 109 -41.8581 110 -41.8581
111 -43.8203 112 -43.8203 113 -42.6759 114 -42.6759 115 -43.1458
116 -43.1458 117 -43.0168 118 -43.0168 119 -41.6855 120 -41.6855
121 -42.2686 122 -42.2686 123 -41.1633 124 -41.1633 125 -42.4854
126 -42.4854 127 -41.6374 128 -41.6374 129 -41.7722 130 -41.7722
131 -41.7493 132 -41.7493 133 -42.8297 134 -42.8297 135 -42.2485
136 -42.2485 137 -41.4919 138 -41.4919 139 -41.5781 140 -41.5781
141 -41.6680 142 -41.6680 143 -41.8254 144 -41.8254 145 -41.5364
146 -41.5364 147 -41.7278 148 -41.7278 149 -43.2853 150 -43.2853
151 -42.2900 152 -42.2900 153 -42.2271 154 -42.2271 155 -42.0174
156 -42.0174 157 -41.7732 158 -41.7732 159 -41.2179 160 -41.2179
161 -41.0098 162 -41.0098 163 -42.9639 164 -42.9639 165 -40.9597
166 -40.9597 167 -41.7759 168 -41.7759 169 -43.2049 170 -43.2049
171 -40.8829 172 -40.8829 173 -42.7341 174 -42.7341 175 -40.7912
176 -40.7912 177 -41.5707 178 -41.5707 179 -42.7499 180 -42.7499
181 -41.9029 182 -41.9029 183 -42.9172 184 -42.9172 185 -42.8844
186 -42.8844 187 -44.8780 188 -44.8780 189 -42.5540 190 -42.5540
191 -42.2735 192 -42.2735
E-fermi : -3.3792 XC(G=0): -3.5600 alpha+bet : -2.5444
Fermi energy: -3.3791647018
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.8325 2.00000
2 -27.8325 2.00000
3 -27.0841 2.00000
4 -27.0841 2.00000
5 -26.5392 2.00000
6 -26.5392 2.00000
7 -26.4307 2.00000
8 -26.4307 2.00000
9 -24.8548 2.00000
10 -24.8548 2.00000
11 -24.4576 2.00000
12 -24.4576 2.00000
13 -24.4271 2.00000
14 -24.4270 2.00000
15 -24.2307 2.00000
16 -24.2307 2.00000
17 -24.2176 2.00000
18 -24.2174 2.00000
19 -24.0813 2.00000
20 -24.0811 2.00000
21 -23.9988 2.00000
22 -23.9986 2.00000
23 -23.8733 2.00000
24 -23.8726 2.00000
25 -23.7688 2.00000
26 -23.7687 2.00000
27 -23.5849 2.00000
28 -23.5849 2.00000
29 -23.5327 2.00000
30 -23.5317 2.00000
31 -23.5191 2.00000
32 -23.5182 2.00000
33 -23.3714 2.00000
34 -23.3710 2.00000
35 -23.3426 2.00000
36 -23.3424 2.00000
37 -23.2911 2.00000
38 -23.2906 2.00000
39 -23.2663 2.00000
40 -23.2641 2.00000
41 -23.2346 2.00000
42 -23.2318 2.00000
43 -23.1559 2.00000
44 -23.1546 2.00000
45 -23.1127 2.00000
46 -23.1120 2.00000
47 -23.0215 2.00000
48 -23.0187 2.00000
49 -22.9915 2.00000
50 -22.9911 2.00000
51 -22.9591 2.00000
52 -22.9573 2.00000
53 -22.9020 2.00000
54 -22.9015 2.00000
55 -22.8814 2.00000
56 -22.8809 2.00000
57 -22.8794 2.00000
58 -22.8794 2.00000
59 -22.7546 2.00000
60 -22.7543 2.00000
61 -22.6396 2.00000
62 -22.6395 2.00000
63 -22.5578 2.00000
64 -22.5577 2.00000
65 -22.4918 2.00000
66 -22.4918 2.00000
67 -22.3178 2.00000
68 -22.3178 2.00000
69 -22.1690 2.00000
70 -22.1688 2.00000
71 -22.1624 2.00000
72 -22.1621 2.00000
73 -22.1416 2.00000
74 -22.1414 2.00000
75 -22.1134 2.00000
76 -22.1133 2.00000
77 -21.7393 2.00000
78 -21.7393 2.00000
79 -21.6019 2.00000
80 -21.6019 2.00000
81 -14.2966 2.00000
82 -14.2964 2.00000
83 -13.1888 2.00000
84 -13.1888 2.00000
85 -12.9278 2.00000
86 -12.9276 2.00000
87 -12.7851 2.00000
88 -12.7849 2.00000
89 -12.6443 2.00000
90 -12.6431 2.00000
91 -12.5798 2.00000
92 -12.5751 2.00000
93 -12.4000 2.00000
94 -12.3990 2.00000
95 -12.2381 2.00000
96 -12.2380 2.00000
97 -11.9541 2.00000
98 -11.9532 2.00000
99 -11.8825 2.00000
100 -11.8821 2.00000
101 -11.8417 2.00000
102 -11.8396 2.00000
103 -11.7212 2.00000
104 -11.7000 2.00000
105 -11.6298 2.00000
106 -11.6293 2.00000
107 -11.5945 2.00000
108 -11.5864 2.00000
109 -11.4331 2.00000
110 -11.4229 2.00000
111 -11.3811 2.00000
112 -11.3738 2.00000
113 -11.3224 2.00000
114 -11.3220 2.00000
115 -11.2888 2.00000
116 -11.2873 2.00000
117 -11.2305 2.00000
118 -11.2176 2.00000
119 -11.1715 2.00000
120 -11.1571 2.00000
121 -11.1275 2.00000
122 -11.1273 2.00000
123 -10.9935 2.00000
124 -10.9772 2.00000
125 -10.9331 2.00000
126 -10.9265 2.00000
127 -10.8212 2.00000
128 -10.8076 2.00000
129 -10.7247 2.00000
130 -10.7001 2.00000
131 -10.6728 2.00000
132 -10.6594 2.00000
133 -10.5473 2.00000
134 -10.5416 2.00000
135 -10.4907 2.00000
136 -10.4815 2.00000
137 -10.4452 2.00000
138 -10.4440 2.00000
139 -10.3160 2.00000
140 -10.2976 2.00000
141 -10.2092 2.00000
142 -10.2049 2.00000
143 -10.0017 2.00000
144 -9.9883 2.00000
145 -9.9439 2.00000
146 -9.9405 2.00000
147 -9.8931 2.00000
148 -9.8920 2.00000
149 -9.7167 2.00000
150 -9.6999 2.00000
151 -9.6690 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
43.545 50.016 0.009 -0.017 -0.003 0.012 -0.023 -0.004
50.016 57.450 0.010 -0.020 -0.004 0.014 -0.027 -0.005
0.009 0.010 8.859 0.003 0.002 11.998 0.003 0.003
-0.017 -0.020 0.003 8.861 -0.003 0.003 12.001 -0.004
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0.012 0.014 11.998 0.003 0.003 16.269 0.004 0.004
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102496
Edisp (eV): -9.47745
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 137209.32874139364.96737************ -0.00000 -0.00000 -348.67367
Hartree147894.35916148658.96537************ -0.00000 -0.00000 48.22341
E(xc) -2947.13757 -2938.28204 -2941.86968 -0.00000 0.00000 -1.55942
Local ************************280026.46779 0.00000 0.00000 175.75575
n-local -1698.80867 -1694.21418 -1690.18098 0.00000 -0.00000 -7.78883
augment 440.12566 414.31998 421.63328 -0.00000 0.00000 8.42307
Kinetic 12492.01642 12104.32497 12209.94955 -0.00000 0.00000 126.13841
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.64084 -12.77281 -10.03730 0.00000 0.00000 -0.29300
-------------------------------------------------------------------------------------
Total -5.58703 -1.81645 -1.81805 0.00000 0.00000 0.22572
in kB -1.95558 -0.63580 -0.63636 0.00000 0.00000 0.07901
external pressure = -1.08 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.554E+02 -.151E-09 0.511E+02 -.127E-12 0.163E-12 0.708E-11 -.554E+02 0.000E+00 -.511E+02 0.222E-02 -.492E-12 -.408E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.13809 4.97475 4.12969 -0.000825 0.071942 0.172970
21.93854 2.23572 4.12969 -0.000825 -0.071942 0.172970
1.39167 1.39923 4.34305 -0.096080 -0.029800 0.114697
15.19212 5.81124 4.34305 -0.096080 0.029800 0.114697
10.92306 1.37900 8.56016 -0.223517 0.002991 -0.486583
24.72351 5.83147 8.56016 -0.223517 -0.002991 -0.486583
3.82622 4.99875 8.61984 -0.265729 -0.006912 -0.580537
17.62667 2.21172 8.61984 -0.265729 0.006912 -0.580537
2.12765 2.51949 5.04634 -0.109832 -0.059008 0.065949
15.92810 4.69098 5.04634 -0.109832 0.059008 0.065949
7.40727 5.02444 5.39462 -0.250703 0.060202 0.036253
21.20772 2.18603 5.39462 -0.250703 -0.060202 0.036253
9.58053 5.19072 4.26386 0.152471 0.286828 -0.134784
23.38098 2.01975 4.26386 0.152471 -0.286828 -0.134784
7.85480 3.70695 3.39739 -0.026107 -0.263646 -0.169793
21.65525 3.50352 3.39739 -0.026107 0.263646 -0.169793
26.15686 6.97731 3.19936 -0.091162 -0.252909 -0.148438
12.35641 0.23316 3.19936 -0.091162 0.252909 -0.148438
0.98025 3.34352 7.51019 0.004001 0.025921 0.185036
14.78070 3.86695 7.51019 0.004001 -0.025921 0.185036
26.93905 4.16376 3.40832 -0.218293 0.194166 -0.120011
13.13860 3.04671 3.40832 -0.218293 -0.194166 -0.120011
10.37106 2.51313 2.84008 -0.121558 0.120848 0.281579
24.17151 4.69734 2.84008 -0.121558 -0.120848 0.281579
4.69560 2.79927 5.84637 0.143513 -0.348796 0.151001
18.49605 4.41120 5.84637 0.143513 0.348796 0.151001
4.88228 3.17055 3.34836 0.327955 0.279570 -0.520692
18.68273 4.03992 3.34836 0.327955 -0.279570 -0.520692
2.27144 5.03152 4.15091 0.230915 0.151129 -0.349363
16.07189 2.17895 4.15091 0.230915 -0.151129 -0.349363
4.55344 6.03669 9.34416 0.218060 0.171368 0.244824
18.35389 1.17378 9.34416 0.218060 -0.171368 0.244824
7.65708 6.16647 3.22426 -0.019397 0.049807 0.161105
21.45753 1.04400 3.22426 -0.019397 -0.049807 0.161105
10.12893 2.44241 7.85274 0.125669 -0.170096 0.064768
23.92938 4.76806 7.85274 0.125669 0.170096 0.064768
1.89917 1.18951 2.99436 -0.061816 0.001595 -0.094202
15.69962 6.02096 2.99436 -0.061816 -0.001595 -0.094202
10.57943 1.25034 9.95464 -0.025210 -0.103765 0.389368
24.37988 5.96013 9.95464 -0.025210 0.103765 0.389368
4.35468 4.93151 7.18288 -0.030931 0.049270 0.190070
18.15513 2.27896 7.18288 -0.030931 -0.049270 0.190070
27.52246 1.78318 4.36634 0.009402 -0.107938 -0.052469
13.72201 5.42729 4.36634 0.009402 0.107938 -0.052469
12.40133 1.75390 8.41155 0.086471 0.054843 -0.077063
26.20178 5.45657 8.41155 0.086471 -0.054843 -0.077063
2.36341 5.34091 8.57239 0.044364 -0.074988 -0.079520
16.16386 1.86956 8.57239 0.044364 0.074988 -0.079520
1.52634 0.14361 5.16691 0.011915 0.039502 -0.027676
15.32679 7.06686 5.16691 0.011915 -0.039502 -0.027676
10.72395 0.08281 7.80099 0.068645 0.240871 0.002817
24.52440 7.12766 7.80099 0.068645 -0.240871 0.002817
3.95567 3.64083 9.19558 -0.016430 -0.231980 0.254303
17.75612 3.56964 9.19558 -0.016430 0.231980 0.254303
11.11685 3.42272 5.55550 0.154642 -0.297222 0.331133
24.91730 3.78775 5.55550 0.154642 0.297222 0.331133
1.81764 0.58847 7.87435 0.055741 0.015141 0.141417
15.61809 6.62200 7.87435 0.055741 -0.015141 0.141417
10.29219 0.59517 5.19539 0.055126 0.079646 0.015445
24.09264 6.61530 5.19539 0.055126 -0.079646 0.015445
12.78733 4.12428 9.60488 0.014192 0.165824 -0.048019
26.58778 3.08619 9.60488 0.014192 -0.165824 -0.048019
26.95374 5.74519 5.84619 0.036003 0.053754 -0.037711
13.15329 1.46528 5.84619 0.036003 -0.053754 -0.037711
12.88510 5.88957 7.26434 0.034224 -0.010710 -0.192474
26.68555 1.32090 7.26434 0.034224 0.010710 -0.192474
1.80083 2.42498 10.20757 0.157560 0.231080 -0.254491
15.60128 4.78549 10.20757 0.157560 -0.231080 -0.254491
5.20428 6.28703 2.91967 -0.219203 0.325814 0.203495
19.00473 0.92344 2.91967 -0.219203 -0.325814 0.203495
7.32480 6.67821 9.93612 -0.117528 -0.335566 -0.215602
21.12525 0.53226 9.93612 -0.117528 0.335566 -0.215602
7.50107 2.77296 7.19311 0.059604 0.189396 -0.177025
21.30152 4.43751 7.19311 0.059604 -0.189396 -0.177025
7.43022 7.17752 7.35685 0.022624 -0.011594 0.037723
21.23067 0.03295 7.35685 0.022624 0.011594 0.037723
4.75614 7.18408 5.90161 0.044745 0.209058 -0.190775
18.55659 0.02639 5.90161 0.044745 -0.209058 -0.190775
6.98927 3.49187 10.30332 -0.060425 -0.523904 0.104593
20.78972 3.71860 10.30332 -0.060425 0.523904 0.104593
5.17989 1.39191 8.43741 -0.105438 0.023177 0.038815
18.98034 5.81856 8.43741 -0.105438 -0.023177 0.038815
6.85617 1.36542 4.63529 -0.024086 0.139928 0.011904
20.65662 5.84505 4.63529 -0.024086 -0.139928 0.011904
9.29447 4.96052 8.47330 0.050436 -0.044874 -0.054949
23.09492 2.24995 8.47330 0.050436 0.044874 -0.054949
13.51220 7.01623 9.92811 0.018445 -0.217685 0.068721
27.31265 0.19424 9.92811 0.018445 0.217685 0.068721
26.82959 6.72886 2.54179 0.050137 0.044393 0.071756
13.02914 0.48161 2.54179 0.050137 -0.044393 0.071756
1.42713 3.07356 6.68209 0.010302 -0.044899 -0.158383
15.22758 4.13691 6.68209 0.010302 0.044899 -0.158383
26.55108 0.55838 3.66711 0.128036 0.109613 0.035123
12.75063 6.65209 3.66711 0.128036 -0.109613 0.035123
1.49313 4.12088 7.87977 -0.030711 0.050181 0.039658
15.29358 3.08959 7.87977 -0.030711 -0.050181 0.039658
27.15595 3.31518 3.89975 0.109233 -0.152478 -0.019900
13.35550 3.89529 3.89975 0.109233 0.152478 -0.019900
26.53603 3.84758 2.58318 -0.038334 -0.067126 -0.069743
12.73558 3.36289 2.58318 -0.038334 0.067126 -0.069743
9.51783 2.94690 3.12226 0.267796 -0.053799 -0.186403
23.31828 4.26357 3.12226 0.267796 0.053799 -0.186403
23.91730 5.33596 2.16065 -0.050630 0.242367 -0.125116
10.11685 1.87451 2.16065 -0.050630 -0.242367 -0.125116
26.69086 1.68636 6.35823 -0.011057 0.027616 0.146050
12.89041 5.52411 6.35823 -0.011057 -0.027616 0.146050
3.76762 2.43467 5.80458 0.183497 0.060444 -0.012680
17.56807 4.77580 5.80458 0.183497 -0.060444 -0.012680
4.64263 3.62290 6.45893 -0.204718 0.261996 -0.012579
18.44308 3.58757 6.45893 -0.204718 -0.261996 -0.012579
5.81124 3.18681 3.01939 -0.094967 -0.044936 0.273292
19.61169 4.02366 3.01939 -0.094967 0.044936 0.273292
4.91984 2.95330 4.35567 0.104272 -0.264472 0.284775
18.72029 4.25717 4.35567 0.104272 0.264472 0.284775
1.89925 4.19237 4.51306 -0.155405 -0.254542 0.257363
15.69970 3.01810 4.51306 -0.155405 0.254542 0.257363
7.35731 2.16126 4.33685 0.055339 -0.082242 0.039788
21.15776 5.04921 4.33685 0.055339 0.082242 0.039788
10.70873 3.18818 6.44157 0.174493 -0.074225 -0.046185
24.50918 4.02229 6.44157 0.174493 0.074225 -0.046185
10.57448 4.13665 5.16619 -0.233978 0.231359 -0.152855
24.37493 3.07382 5.16619 -0.233978 -0.231359 -0.152855
2.01783 6.86866 8.19474 0.029177 0.061272 0.102554
15.81828 0.34181 8.19474 0.029177 -0.061272 0.102554
10.06792 6.95467 4.76988 -0.021717 -0.240085 -0.093228
23.86837 0.25580 4.76988 -0.021717 0.240085 -0.093228
12.69221 3.25065 9.12458 -0.093267 -0.086676 -0.011305
26.49266 3.95982 9.12458 -0.093267 0.086676 -0.011305
1.81160 0.50445 6.89516 -0.076017 -0.010274 -0.064470
15.61205 6.70602 6.89516 -0.076017 0.010274 -0.064470
10.36515 0.39115 6.17565 -0.035235 0.063141 0.073979
24.16560 6.81932 6.17565 -0.035235 -0.063141 0.073979
12.64978 3.93307 10.54365 0.038218 -0.070520 0.038931
26.45023 3.27740 10.54365 0.038218 0.070520 0.038931
-0.03932 6.51612 5.82012 0.009942 -0.041994 -0.055750
13.76113 0.69435 5.82012 0.009942 0.041994 -0.055750
12.04142 6.40148 7.41891 -0.042514 -0.026000 0.018066
25.84187 0.80899 7.41891 -0.042514 0.026000 0.018066
2.61556 2.90564 9.85172 -0.211611 -0.059960 0.134900
16.41601 4.30483 9.85172 -0.211611 0.059960 0.134900
12.93554 1.63009 6.80787 -0.001423 0.022588 0.063619
26.73599 5.58038 6.80787 -0.001423 -0.022588 0.063619
6.56787 6.21128 3.10829 -0.222137 -0.139035 -0.197849
20.36832 0.99919 3.10829 -0.222137 0.139035 -0.197849
6.50922 6.13229 10.02510 0.124006 0.106609 0.001218
20.30967 1.07818 10.02510 0.124006 -0.106609 0.001218
8.42608 2.50679 7.46011 -0.072673 0.050825 0.017118
22.22653 4.70368 7.46011 -0.072673 -0.050825 0.017118
4.92685 -0.00872 2.70955 0.073913 -0.337185 0.044253
18.72730 0.00872 2.70955 0.073913 0.337185 0.044253
7.25207 0.18528 10.57568 -0.021331 0.233414 0.211691
21.05252 7.02519 10.57568 -0.021331 -0.233414 0.211691
7.58715 3.64557 6.74801 -0.021311 -0.075207 0.115104
21.38760 3.56490 6.74801 -0.021311 0.075207 0.115104
7.68468 6.33267 6.94467 0.015768 -0.044246 0.023300
21.48513 0.87780 6.94467 0.015768 0.044246 0.023300
4.60322 6.34452 6.43136 -0.022977 -0.263347 0.066395
18.40367 0.86595 6.43136 -0.022977 0.263347 0.066395
6.71651 2.54921 10.37913 0.055779 0.641218 -0.251398
20.51696 4.66126 10.37913 0.055779 -0.641218 -0.251398
7.41526 7.03658 8.35773 0.099584 -0.132620 0.059965
21.21571 0.17389 8.35773 0.099584 0.132620 0.059965
4.89763 6.93092 4.97026 0.101802 -0.017760 -0.014094
18.69808 0.27955 4.97026 0.101802 0.017760 -0.014094
7.36889 3.56238 9.40470 0.046323 0.016722 0.123452
21.16934 3.64809 9.40470 0.046323 -0.016722 0.123452
4.72557 0.58135 8.76959 0.082542 -0.059005 0.014083
18.52602 6.62912 8.76959 0.082542 0.059005 0.014083
7.31336 0.57830 4.27971 0.219398 -0.065559 -0.042181
21.11381 6.63217 4.27971 0.219398 0.065559 -0.042181
9.90281 4.22210 8.67840 -0.159555 0.050383 -0.141823
23.70326 2.98837 8.67840 -0.159555 -0.050383 -0.141823
1.86614 5.86879 4.52426 -0.080604 0.208002 0.192652
15.66659 1.34168 4.52426 -0.080604 -0.208002 0.192652
9.80970 5.78159 8.61351 -0.143236 -0.014096 -0.097397
23.61015 1.42888 8.61351 -0.143236 0.014096 -0.097397
4.65739 2.19929 8.69411 0.127025 -0.015744 0.045073
18.45784 5.01118 8.69411 0.127025 0.015744 0.045073
12.71375 6.90302 10.47600 0.006773 0.010320 -0.068519
26.51420 0.30745 10.47600 0.006773 -0.010320 -0.068519
13.27154 0.58070 9.34742 -0.037873 0.130250 -0.030071
27.07199 6.62977 9.34742 -0.037873 -0.130250 -0.030071
15.86027 5.20848 11.03549 0.028978 0.166380 0.076877
2.05982 2.00199 11.03549 0.028978 -0.166380 0.076877
11.74431 1.84647 4.42473 -0.084491 -0.022628 0.158086
25.54476 5.36400 4.42473 -0.084491 0.022628 0.158086
3.99870 4.89531 3.37667 0.049911 0.297080 -0.048352
17.79915 2.31516 3.37667 0.049911 -0.297080 -0.048352
6.14767 1.32319 6.65155 -0.126060 0.105000 0.000998
19.94812 5.88728 6.65155 -0.126060 -0.105000 0.000998
14.21070 5.40466 8.77043 0.059137 -0.015854 -0.085648
0.41025 1.80581 8.77043 0.059137 0.015854 -0.085648
-----------------------------------------------------------------------------------
total drift: -0.000053 -0.000000 -0.006997
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1009.2682690712 eV
energy without entropy= -1009.2682690712 energy(sigma->0) = -1009.26826907
d Force = 0.5371267E-01[ 0.129E-02, 0.106E+00] d Energy = 0.5365076E-01 0.619E-04
d Force =-0.1903601E+02[-0.173E+02,-0.208E+02] d Ewald =-0.1903586E+02-0.148E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.2830609E-01 (-0.9659057E+01)
number of electron 640.0000005 magnetization
augmentation part 48.6682142 magnetization
free energy = -0.999762506782E+03 energy without entropy= -0.999762506782E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1781084E+00 (-0.1992035E+00)
number of electron 640.0000005 magnetization
augmentation part 48.6975236 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9630
0.9630
free energy = -0.999940615138E+03 energy without entropy= -0.999940615138E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1329079E-01 (-0.3481660E-02)
number of electron 640.0000005 magnetization
augmentation part 48.6814384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4144
1.0550 1.7739
free energy = -0.999927324351E+03 energy without entropy= -0.999927324351E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.4264982E-02 (-0.2373526E-02)
number of electron 640.0000005 magnetization
augmentation part 48.6761090 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4007
2.1750 1.0135 1.0135
free energy = -0.999923059369E+03 energy without entropy= -0.999923059369E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.2248028E-03 (-0.4687861E-03)
number of electron 640.0000005 magnetization
augmentation part 48.6778616 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3540
2.3671 1.1043 1.1043 0.8404
free energy = -0.999923284172E+03 energy without entropy= -0.999923284172E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1967284E-03 (-0.8199395E-04)
number of electron 640.0000005 magnetization
augmentation part 48.6783649 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3776
2.4140 1.1713 1.1713 1.0656 1.0656
free energy = -0.999923480900E+03 energy without entropy= -0.999923480900E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.2099500E-03 (-0.1016829E-04)
number of electron 640.0000005 magnetization
augmentation part 48.6792795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4231
2.6037 1.9192 1.0678 0.8903 1.0289 1.0289
free energy = -0.999923690850E+03 energy without entropy= -0.999923690850E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.2277511E-03 (-0.6197417E-05)
number of electron 640.0000005 magnetization
augmentation part 48.6792153 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3738
2.4921 1.9388 1.0944 1.0944 0.9536 1.0217 1.0217
free energy = -0.999923918602E+03 energy without entropy= -0.999923918602E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1254172E-03 (-0.2217265E-05)
number of electron 640.0000005 magnetization
augmentation part 48.6791475 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3982
2.3926 2.3926 1.2554 1.2554 0.9106 0.9106 1.0343 1.0343
free energy = -0.999924044019E+03 energy without entropy= -0.999924044019E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.1599981E-03 (-0.7997394E-06)
number of electron 640.0000005 magnetization
augmentation part 48.6792080 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5077
3.2444 2.5897 1.4990 1.4990 1.0065 1.0065 0.9299 0.9299 0.8644
free energy = -0.999924204017E+03 energy without entropy= -0.999924204017E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1687165E-03 (-0.1955653E-05)
number of electron 640.0000005 magnetization
augmentation part 48.6792818 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5295
3.6453 2.5516 1.7083 1.0392 1.0392 1.1298 1.1298 1.2174 0.9171 0.9171
free energy = -0.999924372733E+03 energy without entropy= -0.999924372733E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.7197219E-04 (-0.9704997E-06)
number of electron 640.0000005 magnetization
augmentation part 48.6791707 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5339
4.3861 2.5422 1.6896 1.3984 1.3984 1.0256 1.0256 1.0479 0.8943 0.8943
0.5707
free energy = -0.999924444706E+03 energy without entropy= -0.999924444706E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.4182509E-04 (-0.1332121E-06)
number of electron 640.0000005 magnetization
augmentation part 48.6792152 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5887
4.8456 2.5819 1.9936 1.4879 1.4879 0.9808 0.8926 0.8926 1.0414 1.0414
0.9096 0.9096
free energy = -0.999924486531E+03 energy without entropy= -0.999924486531E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.2814738E-04 (-0.2816832E-07)
number of electron 640.0000005 magnetization
augmentation part 48.6792462 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6332
5.5668 2.6984 1.7923 1.6691 1.6691 1.1196 1.1196 1.0275 1.0275 1.0814
0.8917 0.8917 0.6776
free energy = -0.999924514678E+03 energy without entropy= -0.999924514678E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.1788950E-04 ( 0.1559573E-07)
number of electron 640.0000005 magnetization
augmentation part 48.6792731 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6305
5.8411 2.7254 1.7466 1.7466 1.6515 1.2810 1.2810 1.0094 1.0094 1.0401
0.9198 0.9198 0.8280 0.8280
free energy = -0.999924532568E+03 energy without entropy= -0.999924532568E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.5570982E-05 ( 0.1105843E-06)
number of electron 640.0000005 magnetization
augmentation part 48.6792731 magnetization
free energy = -0.999924538138E+03 energy without entropy= -0.999924538138E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.3911 2 -99.3911 3 -98.7999 4 -98.7999 5 -98.0807
6 -98.0807 7 -98.2210 8 -98.2210 9 -78.6493 10 -78.6493
11 -78.7689 12 -78.7689 13 -78.9571 14 -78.9571 15 -79.0630
16 -79.0630 17 -79.5071 18 -79.5071 19 -78.2801 20 -78.2801
21 -79.2899 22 -79.2899 23 -79.7655 24 -79.7655 25 -79.3953
26 -79.3953 27 -80.1235 28 -80.1235 29 -79.9935 30 -79.9935
31 -77.6579 32 -77.6579 33 -79.7370 34 -79.7370 35 -77.8715
36 -77.8715 37 -78.0920 38 -78.0920 39 -77.3445 40 -77.3445
41 -78.0238 42 -78.0238 43 -78.5431 44 -78.5431 45 -77.9974
46 -77.9974 47 -77.8700 48 -77.8700 49 -78.5822 50 -78.5822
51 -77.8909 52 -77.8909 53 -77.9175 54 -77.9175 55 -78.5815
56 -78.5815 57 -78.0581 58 -78.0581 59 -78.7410 60 -78.7410
61 -78.6506 62 -78.6506 63 -78.5732 64 -78.5732 65 -78.3457
66 -78.3457 67 -78.6976 68 -78.6976 69 -79.0208 70 -79.0208
71 -78.1147 72 -78.1147 73 -78.6482 74 -78.6482 75 -78.1799
76 -78.1799 77 -78.8425 78 -78.8425 79 -77.1369 80 -77.1369
81 -78.3318 82 -78.3318 83 -79.4655 84 -79.4655 85 -77.0453
86 -77.0453 87 -78.7886 88 -78.7886 89 -43.5913 90 -43.5913
91 -42.0897 92 -42.0897 93 -42.4697 94 -42.4697 95 -41.4463
96 -41.4463 97 -42.2006 98 -42.2006 99 -43.4357 100 -43.4357
101 -42.9995 102 -42.9995 103 -43.8135 104 -43.8135 105 -42.2643
106 -42.2643 107 -42.6661 108 -42.6661 109 -41.8183 110 -41.8183
111 -43.8340 112 -43.8340 113 -42.5793 114 -42.5793 115 -43.1755
116 -43.1755 117 -42.9927 118 -42.9927 119 -41.7315 120 -41.7315
121 -42.1928 122 -42.1928 123 -41.2173 124 -41.2173 125 -42.4670
126 -42.4670 127 -41.6216 128 -41.6216 129 -41.7961 130 -41.7961
131 -41.7595 132 -41.7595 133 -42.8287 134 -42.8287 135 -42.2624
136 -42.2624 137 -41.4939 138 -41.4939 139 -41.6366 140 -41.6366
141 -41.6539 142 -41.6539 143 -41.7740 144 -41.7740 145 -41.6147
146 -41.6147 147 -41.7898 148 -41.7898 149 -43.3780 150 -43.3780
151 -42.2094 152 -42.2094 153 -42.2944 154 -42.2944 155 -42.0382
156 -42.0382 157 -41.7605 158 -41.7605 159 -41.4656 160 -41.4656
161 -41.0271 162 -41.0271 163 -42.9678 164 -42.9678 165 -40.9712
166 -40.9712 167 -41.7843 168 -41.7843 169 -43.1479 170 -43.1479
171 -40.9909 172 -40.9909 173 -42.8115 174 -42.8115 175 -40.8886
176 -40.8886 177 -41.6199 178 -41.6199 179 -42.7470 180 -42.7470
181 -41.8803 182 -41.8803 183 -42.8999 184 -42.8999 185 -42.8916
186 -42.8916 187 -44.9085 188 -44.9085 189 -42.5769 190 -42.5769
191 -42.3062 192 -42.3062
E-fermi : -3.3979 XC(G=0): -3.5666 alpha+bet : -2.5444
Fermi energy: -3.3979422420
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.8257 2.00000
2 -27.8257 2.00000
3 -27.0979 2.00000
4 -27.0979 2.00000
5 -26.5757 2.00000
6 -26.5757 2.00000
7 -26.4411 2.00000
8 -26.4411 2.00000
9 -24.8163 2.00000
10 -24.8163 2.00000
11 -24.4875 2.00000
12 -24.4874 2.00000
13 -24.4489 2.00000
14 -24.4485 2.00000
15 -24.2158 2.00000
16 -24.2157 2.00000
17 -24.2016 2.00000
18 -24.2013 2.00000
19 -24.0631 2.00000
20 -24.0629 2.00000
21 -23.9762 2.00000
22 -23.9760 2.00000
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333 1.7716 0.00000
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335 1.8732 0.00000
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352 2.8762 0.00000
353 2.9703 0.00000
354 3.0021 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
43.545 50.015 0.010 -0.017 -0.002 0.014 -0.023 -0.002
50.015 57.449 0.012 -0.019 -0.002 0.016 -0.026 -0.003
0.010 0.012 8.859 0.002 0.002 11.998 0.003 0.003
-0.017 -0.019 0.002 8.861 -0.003 0.003 12.001 -0.004
-0.002 -0.002 0.002 -0.003 8.866 0.003 -0.004 12.008
0.014 0.016 11.998 0.003 0.003 16.268 0.004 0.003
-0.023 -0.026 0.003 12.001 -0.004 0.004 16.272 -0.005
-0.002 -0.003 0.003 -0.004 12.008 0.003 -0.005 16.282
total augmentation occupancy for first ion, spin component: 1
57.554 -45.911 -0.662 1.313 0.956 0.476 -0.925 -0.592
-45.911 37.548 0.516 -1.032 -0.780 -0.380 0.741 0.479
-0.662 0.516 9.245 0.653 0.614 -4.620 -0.392 -0.375
1.313 -1.032 0.653 9.928 -0.807 -0.392 -5.027 0.494
0.956 -0.780 0.614 -0.807 10.809 -0.376 0.494 -5.561
0.476 -0.380 -4.620 -0.392 -0.376 2.460 0.241 0.229
-0.925 0.741 -0.392 -5.027 0.494 0.241 2.712 -0.303
-0.592 0.479 -0.375 0.494 -5.561 0.229 -0.303 3.039
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102430
Edisp (eV): -9.49651
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 137249.53545139392.37027************ 0.00000 0.00000 -338.91258
Hartree147879.36257148658.60569************ -0.00000 -0.00000 47.42223
E(xc) -2946.35684 -2937.59073 -2941.41401 -0.00000 -0.00000 -1.52889
Local ************************280082.40507 0.00000 -0.00000 170.01277
n-local -1697.36486 -1692.91584 -1689.47503 0.00000 0.00000 -7.34494
augment 439.29401 413.81055 422.08294 -0.00000 -0.00000 8.20741
Kinetic 12480.35639 12098.14778 12218.02316 -0.00000 -0.00000 122.60032
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.61194 -12.75487 -10.04983 0.00000 0.00000 -0.31113
-------------------------------------------------------------------------------------
Total -6.10214 -3.55163 -6.97027 0.00000 0.00000 0.14518
in kB -2.13589 -1.24315 -2.43975 0.00000 0.00000 0.05082
external pressure = -1.94 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.560E+02 -.193E-09 0.434E+02 -.455E-12 0.167E-12 0.259E-11 -.560E+02 0.000E+00 -.434E+02 -.432E-03 -.117E-12 -.264E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.13313 4.97971 4.11996 -0.139728 -0.167553 0.102437
21.93358 2.23076 4.11996 -0.139728 0.167553 0.102437
1.38802 1.39572 4.34897 -0.128230 0.056803 -0.143103
15.18847 5.81475 4.34897 -0.128230 -0.056803 -0.143103
10.92787 1.37754 8.55416 -0.180913 -0.017275 0.134624
24.72832 5.83293 8.55416 -0.180913 0.017275 0.134624
3.82057 4.99761 8.61302 0.254363 0.092211 -0.251046
17.62102 2.21286 8.61302 0.254363 -0.092211 -0.251046
2.12448 2.51672 5.05324 -0.124294 -0.062322 0.037964
15.92493 4.69375 5.05324 -0.124294 0.062322 0.037964
7.37614 5.02640 5.37025 -0.162719 0.119679 0.070446
21.17659 2.18407 5.37025 -0.162719 -0.119679 0.070446
9.57475 5.18422 4.26870 0.232315 0.281547 -0.052497
23.37520 2.02625 4.26870 0.232315 -0.281547 -0.052497
7.85146 3.70593 3.38719 0.014306 -0.089665 -0.139103
21.65191 3.50454 3.38719 0.014306 0.089665 -0.139103
26.15897 6.96975 3.19621 -0.047002 -0.009164 0.027893
12.35852 0.24072 3.19621 -0.047002 0.009164 0.027893
0.97787 3.34329 7.50938 0.089011 -0.013397 0.048639
14.77832 3.86718 7.50938 0.089011 0.013397 0.048639
26.93794 4.16527 3.39690 -0.180123 -0.011524 0.012002
13.13749 3.04520 3.39690 -0.180123 0.011524 0.012002
10.37155 2.51745 2.83239 -0.014442 -0.130067 0.078191
24.17200 4.69302 2.83239 -0.014442 0.130067 0.078191
4.69668 2.78206 5.86472 -0.057674 -0.113576 0.196810
18.49713 4.42841 5.86472 -0.057674 0.113576 0.196810
4.90283 3.17151 3.34688 -0.030811 0.191859 0.067129
18.70328 4.03896 3.34688 -0.030811 -0.191859 0.067129
2.26207 5.03749 4.13828 0.144906 -0.054033 -0.227006
16.06252 2.17298 4.13828 0.144906 0.054033 -0.227006
4.55718 6.03605 9.34360 -0.040205 -0.067868 0.043380
18.35763 1.17442 9.34360 -0.040205 0.067868 0.043380
7.67459 6.17524 3.21265 -0.182498 0.049188 0.111892
21.47504 1.03523 3.21265 -0.182498 -0.049188 0.111892
10.13135 2.44152 7.85773 0.081696 -0.133817 0.021219
23.93180 4.76895 7.85773 0.081696 0.133817 0.021219
1.89750 1.18215 2.99719 -0.108675 0.027271 0.136743
15.69795 6.02832 2.99719 -0.108675 -0.027271 0.136743
10.59005 1.24282 9.95937 0.086522 -0.060247 -0.086082
24.39050 5.96765 9.95937 0.086522 0.060247 -0.086082
4.36025 4.93358 7.17895 -0.080252 -0.028212 0.169656
18.16070 2.27689 7.17895 -0.080252 0.028212 0.169656
27.51637 1.78525 4.36277 0.115864 -0.134114 -0.028207
13.71592 5.42522 4.36277 0.115864 0.134114 -0.028207
12.40889 1.75606 8.40571 -0.014410 0.030678 -0.079166
26.20934 5.45441 8.40571 -0.014410 -0.030678 -0.079166
2.36383 5.33959 8.56103 -0.103760 -0.020686 -0.078875
16.16428 1.87088 8.56103 -0.103760 0.020686 -0.078875
1.51567 0.14391 5.17600 0.028280 0.012396 -0.003469
15.31612 7.06656 5.17600 0.028280 -0.012396 -0.003469
10.72968 0.08311 7.79754 0.039293 0.192482 -0.061872
24.53013 7.12736 7.79754 0.039293 -0.192482 -0.061872
3.95234 3.63808 9.19315 -0.049737 -0.078966 0.135023
17.75279 3.57239 9.19315 -0.049737 0.078966 0.135023
11.12308 3.42049 5.56278 -0.021751 -0.016165 0.125350
24.92353 3.78998 5.56278 -0.021751 0.016165 0.125350
1.82218 0.59205 7.87948 0.064090 -0.045069 0.063629
15.62263 6.61842 7.87948 0.064090 0.045069 0.063629
10.29018 0.59739 5.18905 0.034814 -0.076873 0.046546
24.09063 6.61308 5.18905 0.034814 0.076873 0.046546
12.78248 4.12663 9.60342 -0.008439 0.049417 -0.052281
26.58293 3.08384 9.60342 -0.008439 -0.049417 -0.052281
26.95490 5.74491 5.84279 0.024869 0.030744 0.041498
13.15445 1.46556 5.84279 0.024869 -0.030744 0.041498
12.88912 5.89262 7.26145 -0.017778 0.045620 -0.121394
26.68957 1.31785 7.26145 -0.017778 -0.045620 -0.121394
1.79925 2.43685 10.21107 0.086289 0.090877 -0.088404
15.59970 4.77362 10.21107 0.086289 -0.090877 -0.088404
5.21581 6.28343 2.94740 -0.176442 0.035025 0.253316
19.01626 0.92704 2.94740 -0.176442 -0.035025 0.253316
7.33123 6.67315 9.93873 -0.018035 0.084286 0.083317
21.13168 0.53732 9.93873 -0.018035 -0.084286 0.083317
7.50422 2.77179 7.18185 0.045257 0.142500 -0.116723
21.30467 4.43868 7.18185 0.045257 -0.142500 -0.116723
7.43409 7.17926 7.36388 0.021702 -0.043188 -0.018298
21.23454 0.03121 7.36388 0.021702 0.043188 -0.018298
4.75557 7.18383 5.89518 0.014944 0.107524 -0.032700
18.55602 0.02664 5.89518 0.014944 -0.107524 -0.032700
6.98266 3.48158 10.31621 0.267928 0.309009 -0.128071
20.78311 3.72889 10.31621 0.267928 -0.309009 -0.128071
5.18597 1.39084 8.44743 -0.105706 -0.047302 0.024686
18.98642 5.81963 8.44743 -0.105706 0.047302 0.024686
6.85377 1.36810 4.63379 0.126934 -0.020237 -0.068488
20.65422 5.84237 4.63379 0.126934 0.020237 -0.068488
9.29069 4.95680 8.44308 -0.038390 -0.002303 -0.068096
23.09114 2.25367 8.44308 -0.038390 0.002303 -0.068096
13.50718 7.01327 9.93110 -0.007116 -0.082818 -0.046721
27.30763 0.19720 9.93110 -0.007116 0.082818 -0.046721
26.84149 6.72048 2.55226 0.115575 -0.008816 -0.022250
13.04104 0.48999 2.55226 0.115575 0.008816 -0.022250
1.42289 3.06461 6.67828 -0.059903 0.016446 -0.017125
15.22334 4.14586 6.67828 -0.059903 -0.016446 -0.017125
26.55194 0.55944 3.66391 0.023906 -0.061419 -0.048205
12.75149 6.65103 3.66391 0.023906 0.061419 -0.048205
1.49495 4.12095 7.87339 -0.063720 0.011409 0.020638
15.29540 3.08952 7.87339 -0.063720 -0.011409 0.020638
27.15656 3.31168 3.89179 0.079381 0.015791 -0.115713
13.35611 3.89879 3.89179 0.079381 -0.015791 -0.115713
26.51429 3.84396 2.58434 -0.043597 -0.059781 -0.105789
12.71384 3.36651 2.58434 -0.043597 0.059781 -0.105789
9.52470 2.95382 3.11333 0.099451 0.019895 -0.140367
23.32515 4.25665 3.11333 0.099451 -0.019895 -0.140367
23.90805 5.35593 2.17299 0.016849 0.069906 0.044940
10.10760 1.85454 2.17299 0.016849 -0.069906 0.044940
26.69169 1.69902 6.36300 -0.029418 0.040552 0.096058
12.89124 5.51145 6.36300 -0.029418 -0.040552 0.096058
3.76317 2.42524 5.82392 0.288694 0.038380 -0.046630
17.56362 4.78523 5.82392 0.288694 -0.038380 -0.046630
4.63287 3.61832 6.47380 -0.117323 0.128829 -0.143488
18.43332 3.59215 6.47380 -0.117323 -0.128829 -0.143488
5.83529 3.21623 3.05181 0.254027 -0.050416 0.124365
19.63574 3.99424 3.05181 0.254027 0.050416 0.124365
4.92273 2.94008 4.36380 0.096802 -0.185664 -0.051827
18.72318 4.27039 4.36380 0.096802 0.185664 -0.051827
1.89130 4.20092 4.51625 -0.087228 -0.160219 0.165611
15.69175 3.00955 4.51625 -0.087228 0.160219 0.165611
7.36139 2.16123 4.33601 0.023049 -0.092867 0.056579
21.16184 5.04924 4.33601 0.023049 0.092867 0.056579
10.71030 3.18778 6.44548 0.162601 -0.080819 -0.020114
24.51075 4.02269 6.44548 0.162601 0.080819 -0.020114
10.57128 4.13282 5.16373 -0.058198 -0.007081 -0.008109
24.37173 3.07765 5.16373 -0.058198 0.007081 -0.008109
2.02014 6.86782 8.19280 0.008457 0.139179 0.081227
15.82059 0.34265 8.19280 0.008457 -0.139179 0.081227
10.07197 6.95140 4.76351 0.007367 -0.102735 -0.026728
23.87242 0.25907 4.76351 0.007367 0.102735 -0.026728
12.68838 3.24902 9.12408 -0.074173 0.003366 0.011603
26.48883 3.96145 9.12408 -0.074173 -0.003366 0.011603
1.80298 0.51121 6.89777 -0.065611 -0.014504 0.032888
15.60343 6.69926 6.89777 -0.065611 0.014504 0.032888
10.36447 0.39169 6.17125 -0.039841 0.085194 -0.029882
24.16492 6.81878 6.17125 -0.039841 -0.085194 -0.029882
12.64948 3.93124 10.54279 0.047043 -0.047670 0.017759
26.44993 3.27923 10.54279 0.047043 0.047670 0.017759
-0.04512 6.52147 5.82008 0.002808 -0.047124 -0.051029
13.75533 0.68900 5.82008 0.002808 0.047124 -0.051029
12.03991 6.40063 7.41516 0.046714 -0.075658 0.003177
25.84036 0.80984 7.41516 0.046714 0.075658 0.003177
2.61217 2.91007 9.85005 -0.119442 -0.005715 0.100371
16.41262 4.30040 9.85005 -0.119442 0.005715 0.100371
12.93549 1.63527 6.80597 0.021723 0.002873 -0.008364
26.73594 5.57520 6.80597 0.021723 -0.002873 -0.008364
6.57524 6.22353 3.10375 -0.163622 -0.139953 -0.185803
20.37569 0.98694 3.10375 -0.163622 0.139953 -0.185803
6.51258 6.13806 10.02684 -0.018326 0.004866 0.006149
20.31303 1.07241 10.02684 -0.018326 -0.004866 0.006149
8.42546 2.50855 7.45912 -0.054214 0.025040 0.017630
22.22591 4.70192 7.45912 -0.054214 -0.025040 0.017630
4.92004 -0.02949 2.71695 0.025968 -0.037833 -0.020481
18.72049 0.02949 2.71695 0.025968 0.037833 -0.020481
7.25593 0.19212 10.57806 0.023819 -0.090889 -0.084451
21.05638 7.01835 10.57806 0.023819 0.090889 -0.084451
7.59168 3.65057 6.75487 -0.035327 -0.007743 0.062454
21.39213 3.55990 6.75487 -0.035327 0.007743 0.062454
7.68447 6.33410 6.94739 -0.000494 0.003414 0.048415
21.48492 0.87637 6.94739 -0.000494 -0.003414 0.048415
4.60735 6.34059 6.42777 0.003703 -0.139753 -0.016945
18.40780 0.86988 6.42777 0.003703 0.139753 -0.016945
6.70053 2.55842 10.35906 -0.197997 -0.188522 -0.186205
20.50098 4.65205 10.35906 -0.197997 0.188522 -0.186205
7.42362 7.03430 8.36494 0.075840 -0.124209 0.040837
21.22407 0.17617 8.36494 0.075840 0.124209 0.040837
4.91512 6.93115 4.96755 0.117588 -0.049449 -0.080065
18.71557 0.27932 4.96755 0.117588 0.049449 -0.080065
7.38027 3.57533 9.42395 -0.022708 0.014101 0.277667
21.18072 3.63514 9.42395 -0.022708 -0.014101 0.277667
4.72181 0.58061 8.77096 0.118673 -0.031144 0.004490
18.52226 6.62986 8.77096 0.118673 0.031144 0.004490
7.31657 0.57833 4.27885 0.111109 0.094647 0.037520
21.11702 6.63214 4.27885 0.111109 -0.094647 0.037520
9.89450 4.22443 8.67314 -0.097981 -0.007342 -0.126550
23.69495 2.98604 8.67314 -0.097981 0.007342 -0.126550
1.86528 5.86781 4.53066 -0.090536 0.288022 0.170455
15.66573 1.34266 4.53066 -0.090536 -0.288022 0.170455
9.79034 5.78227 8.60641 -0.117854 0.001110 -0.092712
23.59079 1.42820 8.60641 -0.117854 -0.001110 -0.092712
4.65865 2.19765 8.69121 0.101136 0.015044 0.070122
18.45910 5.01282 8.69121 0.101136 -0.015044 0.070122
12.69581 6.90407 10.46014 -0.010199 -0.008650 -0.034327
26.49626 0.30640 10.46014 -0.010199 0.008650 -0.034327
13.27524 0.58239 9.34660 0.010205 0.019830 0.042717
27.07569 6.62808 9.34660 0.010205 -0.019830 0.042717
15.87137 5.21894 11.02666 -0.015410 0.101123 -0.045699
2.07092 1.99153 11.02666 -0.015410 -0.101123 -0.045699
11.74940 1.85039 4.42274 -0.111663 -0.042990 0.157048
25.54985 5.36008 4.42274 -0.111663 0.042990 0.157048
4.00332 4.88740 3.39967 0.125996 0.319098 -0.079245
17.80377 2.32307 3.39967 0.125996 -0.319098 -0.079245
6.14381 1.32450 6.65144 -0.079629 0.060599 0.027928
19.94426 5.88597 6.65144 -0.079629 -0.060599 0.027928
14.21137 5.40326 8.77324 0.031680 -0.016735 -0.071334
0.41092 1.80721 8.77324 0.031680 0.016735 -0.071334
-----------------------------------------------------------------------------------
total drift: 0.000046 -0.000000 -0.000091
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1009.4210466415 eV
energy without entropy= -1009.4210466415 energy(sigma->0) = -1009.42104664
d Force = 0.1532680E+00[ 0.711E-01, 0.235E+00] d Energy = 0.1527776E+00 0.490E-03
d Force = 0.1976059E+01[ 0.379E+01, 0.160E+00] d Ewald = 0.1973375E+01 0.268E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.152778 1 .order -0.153268 -0.235432 -0.071104
(g-gl).g = 0.584E+00 g.g = 0.674E+00 gl.gl = 0.639E+00
g(Force) = 0.674E+00 g(Stress)= 0.000E+00 ortho = 0.400E-02
gamma = 0.91376
trial = 0.34722
opt step = 0.50145 (harmonic = 0.49746) maximal distance =0.04682142
next E = -1009.436796 (d E = -0.16853)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.2436918E-01 (-0.1903540E+01)
number of electron 640.0000012 magnetization
augmentation part 48.6524112 magnetization
free energy = -0.999900163389E+03 energy without entropy= -0.999900163389E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.3443860E-01 (-0.3852142E-01)
number of electron 640.0000012 magnetization
augmentation part 48.6621609 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9911
0.9911
free energy = -0.999934601986E+03 energy without entropy= -0.999934601986E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.2632582E-02 (-0.6553465E-03)
number of electron 640.0000012 magnetization
augmentation part 48.6584017 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4271
1.0502 1.8041
free energy = -0.999931969404E+03 energy without entropy= -0.999931969404E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.8277113E-03 (-0.4546226E-03)
number of electron 640.0000012 magnetization
augmentation part 48.6568332 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3965
2.1655 1.0120 1.0120
free energy = -0.999931141693E+03 energy without entropy= -0.999931141693E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.3811286E-04 (-0.8710841E-04)
number of electron 640.0000012 magnetization
augmentation part 48.6573686 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3507
2.3460 1.1091 1.1091 0.8386
free energy = -0.999931179806E+03 energy without entropy= -0.999931179806E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4262022E-04 (-0.1547200E-04)
number of electron 640.0000012 magnetization
augmentation part 48.6576849 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3655
2.4069 1.1613 1.1613 1.0491 1.0491
free energy = -0.999931222426E+03 energy without entropy= -0.999931222426E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.5387266E-04 (-0.1494284E-05)
number of electron 640.0000012 magnetization
augmentation part 48.6579213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4263
2.6070 1.9281 1.0814 0.8852 1.0279 1.0279
free energy = -0.999931276299E+03 energy without entropy= -0.999931276299E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.6563764E-04 (-0.1171783E-05)
number of electron 640.0000012 magnetization
augmentation part 48.6579399 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3910
2.5187 1.9803 1.1108 1.1108 0.9478 1.0341 1.0341
free energy = -0.999931341936E+03 energy without entropy= -0.999931341936E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.4298314E-04 (-0.4128481E-06)
number of electron 640.0000012 magnetization
augmentation part 48.6579224 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4302
2.4551 2.4551 1.3213 1.3213 1.0425 1.0425 0.9019 0.9019
free energy = -0.999931384919E+03 energy without entropy= -0.999931384919E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.5349574E-04 (-0.1891958E-06)
number of electron 640.0000012 magnetization
augmentation part 48.6579398 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5245
3.2634 2.5950 1.5247 1.5247 1.0270 1.0270 0.9431 0.9431 0.8725
free energy = -0.999931438415E+03 energy without entropy= -0.999931438415E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.4688354E-04 (-0.2932965E-06)
number of electron 640.0000012 magnetization
augmentation part 48.6579476 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5827
4.0753 2.5476 1.5983 1.0675 1.0675 1.4020 1.1305 1.1305 0.9037 0.9037
free energy = -0.999931485299E+03 energy without entropy= -0.999931485299E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.2521795E-04 (-0.1074507E-06)
number of electron 640.0000012 magnetization
augmentation part 48.6579590 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5362
4.5505 2.5559 1.4618 1.4618 1.0581 1.0581 1.2024 1.2024 0.8555 0.7457
0.7457
free energy = -0.999931510517E+03 energy without entropy= -0.999931510517E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.8582865E-05 ( 0.7381445E-07)
number of electron 640.0000012 magnetization
augmentation part 48.6579590 magnetization
free energy = -0.999931519099E+03 energy without entropy= -0.999931519099E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.3913 2 -99.3913 3 -98.8185 4 -98.8185 5 -98.0991
6 -98.0991 7 -98.2506 8 -98.2506 9 -78.6720 10 -78.6720
11 -78.7673 12 -78.7673 13 -78.9734 14 -78.9734 15 -79.0462
16 -79.0462 17 -79.5028 18 -79.5028 19 -78.2961 20 -78.2961
21 -79.2864 22 -79.2864 23 -79.7647 24 -79.7647 25 -79.4106
26 -79.4106 27 -80.1078 28 -80.1078 29 -80.0192 30 -80.0192
31 -77.6585 32 -77.6585 33 -79.7363 34 -79.7363 35 -77.9023
36 -77.9023 37 -78.0984 38 -78.0984 39 -77.3352 40 -77.3352
41 -78.0628 42 -78.0628 43 -78.5561 44 -78.5561 45 -78.0120
46 -78.0120 47 -77.9284 48 -77.9284 49 -78.6113 50 -78.6113
51 -77.9228 52 -77.9228 53 -77.9358 54 -77.9358 55 -78.5889
56 -78.5889 57 -78.0800 58 -78.0800 59 -78.7491 60 -78.7491
61 -78.6557 62 -78.6557 63 -78.5773 64 -78.5773 65 -78.3552
66 -78.3552 67 -78.7090 68 -78.7090 69 -79.0371 70 -79.0371
71 -78.1337 72 -78.1337 73 -78.6660 74 -78.6660 75 -78.1904
76 -78.1904 77 -78.8439 78 -78.8439 79 -77.1550 80 -77.1550
81 -78.3450 82 -78.3450 83 -79.4597 84 -79.4597 85 -77.0870
86 -77.0870 87 -78.7909 88 -78.7909 89 -43.5944 90 -43.5944
91 -42.0853 92 -42.0853 93 -42.4409 94 -42.4409 95 -41.4709
96 -41.4709 97 -42.1735 98 -42.1735 99 -43.4288 100 -43.4288
101 -43.0197 102 -43.0197 103 -43.7779 104 -43.7779 105 -42.2783
106 -42.2783 107 -42.6730 108 -42.6730 109 -41.8015 110 -41.8015
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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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50.015 57.449 0.012 -0.019 -0.001 0.016 -0.026 -0.002
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102434
Edisp (eV): -9.50523
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 137266.43173139403.43132************ 0.00000 -0.00000 -334.23105
Hartree147871.63617148657.54983************ -0.00000 -0.00000 47.01920
E(xc) -2945.97652 -2937.25230 -2941.17730 0.00000 0.00000 -1.51470
Local ************************280105.58259 -0.00000 -0.00000 167.31591
n-local -1696.64076 -1692.22866 -1689.08140 -0.00000 -0.00000 -7.15348
augment 438.91110 413.57327 422.26165 0.00000 0.00000 8.10538
Kinetic 12475.02119 12095.34006 12221.38107 0.00000 -0.00000 120.94840
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.59703 -12.74500 -10.05468 -0.00000 0.00000 -0.31796
-------------------------------------------------------------------------------------
Total -6.41590 -4.39052 -9.32729 0.00000 0.00000 0.17169
in kB -2.24571 -1.53678 -3.26476 0.00000 0.00000 0.06010
external pressure = -2.35 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.698E+01 -.273E+01 -.151E+02 0.731E+01 0.188E+01 0.162E+02 -.375E+00 0.896E+00 -.107E+01 0.106E-04 0.210E-04 -.647E-04
-.698E+01 0.273E+01 -.151E+02 0.731E+01 -.188E+01 0.162E+02 -.375E+00 -.896E+00 -.107E+01 0.106E-04 -.210E-04 -.647E-04
0.309E+01 -.586E+00 -.199E+03 -.296E+01 0.530E+00 0.198E+03 -.109E+00 0.362E-01 0.721E+00 -.579E-04 0.645E-05 -.109E-03
0.309E+01 0.586E+00 -.199E+03 -.296E+01 -.530E+00 0.198E+03 -.109E+00 -.362E-01 0.721E+00 -.579E-04 -.645E-05 -.109E-03
-----------------------------------------------------------------------------------------------
0.564E+02 -.149E-09 0.399E+02 0.552E-12 -.444E-12 0.134E-11 -.564E+02 0.000E+00 -.399E+02 0.711E-03 0.129E-13 -.380E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.13093 4.98191 4.11563 -0.202105 -0.270838 0.077126
21.93138 2.22856 4.11563 -0.202105 0.270838 0.077126
1.38640 1.39417 4.35159 -0.142326 0.095250 -0.256508
15.18685 5.81630 4.35159 -0.142326 -0.095250 -0.256508
10.93000 1.37689 8.55149 -0.158585 -0.026351 0.402243
24.73045 5.83358 8.55149 -0.158585 0.026351 0.402243
3.81806 4.99710 8.60999 0.485262 0.131796 -0.107659
17.61851 2.21337 8.60999 0.485262 -0.131796 -0.107659
2.12308 2.51548 5.05631 -0.130630 -0.064229 0.025772
15.92353 4.69499 5.05631 -0.130630 0.064229 0.025772
7.36231 5.02728 5.35942 -0.119274 0.145888 0.078181
21.16276 2.18319 5.35942 -0.119274 -0.145888 0.078181
9.57219 5.18134 4.27085 0.263672 0.278964 -0.016326
23.37264 2.02913 4.27085 0.263672 -0.278964 -0.016326
7.84998 3.70548 3.38266 0.032090 -0.013739 -0.125666
21.65043 3.50499 3.38266 0.032090 0.013739 -0.125666
26.15991 6.96640 3.19481 -0.027523 0.096093 0.100940
12.35946 0.24407 3.19481 -0.027523 -0.096093 0.100940
0.97682 3.34319 7.50902 0.126166 -0.030960 -0.010838
14.77727 3.86728 7.50902 0.126166 0.030960 -0.010838
26.93745 4.16595 3.39183 -0.168156 -0.102809 0.060872
13.13700 3.04452 3.39183 -0.168156 0.102809 0.060872
10.37176 2.51936 2.82897 0.029418 -0.255588 -0.017916
24.17221 4.69111 2.82897 0.029418 0.255588 -0.017916
4.69716 2.77441 5.87287 -0.149994 -0.008430 0.214514
18.49761 4.43606 5.87287 -0.149994 0.008430 0.214514
4.91196 3.17194 3.34623 -0.176325 0.148236 0.305995
18.71241 4.03853 3.34623 -0.176325 -0.148236 0.305995
2.25790 5.04014 4.13267 0.106518 -0.141176 -0.169432
16.05835 2.17033 4.13267 0.106518 0.141176 -0.169432
4.55885 6.03576 9.34335 -0.152274 -0.169142 -0.043370
18.35930 1.17471 9.34335 -0.152274 0.169142 -0.043370
7.68237 6.17913 3.20749 -0.252240 0.048366 0.092717
21.48282 1.03134 3.20749 -0.252240 -0.048366 0.092717
10.13242 2.44112 7.85994 0.061953 -0.117433 0.001793
23.93287 4.76935 7.85994 0.061953 0.117433 0.001793
1.89676 1.17887 2.99845 -0.129266 0.038729 0.237527
15.69721 6.03160 2.99845 -0.129266 -0.038729 0.237527
10.59476 1.23947 9.96147 0.132501 -0.040819 -0.288957
24.39521 5.97100 9.96147 0.132501 0.040819 -0.288957
4.36272 4.93450 7.17720 -0.102418 -0.063837 0.160931
18.16317 2.27597 7.17720 -0.102418 0.063837 0.160931
27.51367 1.78617 4.36118 0.162683 -0.145951 -0.017357
13.71322 5.42430 4.36118 0.162683 0.145951 -0.017357
12.41225 1.75703 8.40312 -0.058859 0.020010 -0.079858
26.21270 5.45344 8.40312 -0.058859 -0.020010 -0.079858
2.36402 5.33900 8.55599 -0.172301 0.004059 -0.079020
16.16447 1.87147 8.55599 -0.172301 -0.004059 -0.079020
1.51094 0.14404 5.18004 0.035718 0.000390 0.007059
15.31139 7.06643 5.18004 0.035718 -0.000390 0.007059
10.73222 0.08324 7.79601 0.026157 0.170628 -0.090969
24.53267 7.12723 7.79601 0.026157 -0.170628 -0.090969
3.95085 3.63685 9.19207 -0.064193 -0.012056 0.082410
17.75130 3.57362 9.19207 -0.064193 0.012056 0.082410
11.12585 3.41949 5.56602 -0.098469 0.103270 0.034566
24.92630 3.79098 5.56602 -0.098469 -0.103270 0.034566
1.82420 0.59365 7.88176 0.066937 -0.072553 0.027085
15.62465 6.61682 7.88176 0.066937 0.072553 0.027085
10.28930 0.59838 5.18623 0.026474 -0.146217 0.059987
24.08975 6.61209 5.18623 0.026474 0.146217 0.059987
12.78032 4.12768 9.60277 -0.018130 -0.002115 -0.053203
26.58077 3.08279 9.60277 -0.018130 0.002115 -0.053203
26.95542 5.74479 5.84128 0.020593 0.021359 0.076092
13.15497 1.46568 5.84128 0.020593 -0.021359 0.076092
12.89091 5.89398 7.26016 -0.041065 0.068933 -0.094719
26.69136 1.31649 7.26016 -0.041065 -0.068933 -0.094719
1.79854 2.44213 10.21262 0.059596 0.020559 -0.005497
15.59899 4.76834 10.21262 0.059596 -0.020559 -0.005497
5.22093 6.28183 2.95972 -0.155878 -0.079473 0.274661
19.02138 0.92864 2.95972 -0.155878 0.079473 0.274661
7.33409 6.67091 9.93989 0.026223 0.264995 0.208957
21.13454 0.53956 9.93989 0.026223 -0.264995 0.208957
7.50562 2.77126 7.17685 0.040459 0.124869 -0.092826
21.30607 4.43921 7.17685 0.040459 -0.124869 -0.092826
7.43581 7.18004 7.36700 0.021509 -0.057681 -0.043148
21.23626 0.03043 7.36700 0.021509 0.057681 -0.043148
4.75532 7.18372 5.89233 0.002432 0.061523 0.032145
18.55577 0.02675 5.89233 0.002432 -0.061523 0.032145
6.97972 3.47701 10.32193 0.433272 0.696944 -0.222437
20.78017 3.73346 10.32193 0.433272 -0.696944 -0.222437
5.18868 1.39036 8.45188 -0.108658 -0.078124 0.020053
18.98913 5.82011 8.45188 -0.108658 0.078124 0.020053
6.85271 1.36929 4.63312 0.194497 -0.089350 -0.103282
20.65316 5.84118 4.63312 0.194497 0.089350 -0.103282
9.28901 4.95515 8.42966 -0.063397 0.019133 -0.069250
23.08946 2.25532 8.42966 -0.063397 -0.019133 -0.069250
13.50495 7.01195 9.93242 -0.023657 -0.024158 -0.093715
27.30540 0.19852 9.93242 -0.023657 0.024158 -0.093715
26.84677 6.71675 2.55691 0.142779 -0.031404 -0.060446
13.04632 0.49372 2.55691 0.142779 0.031404 -0.060446
1.42101 3.06063 6.67658 -0.090134 0.044330 0.044682
15.22146 4.14984 6.67658 -0.090134 -0.044330 0.044682
26.55233 0.55991 3.66249 -0.020285 -0.135085 -0.083581
12.75188 6.65056 3.66249 -0.020285 0.135085 -0.083581
1.49576 4.12098 7.87056 -0.078872 -0.006370 0.012120
15.29621 3.08949 7.87056 -0.078872 0.006370 0.012120
27.15683 3.31013 3.88825 0.066962 0.087228 -0.156709
13.35638 3.90034 3.88825 0.066962 -0.087228 -0.156709
26.50463 3.84235 2.58486 -0.041607 -0.053520 -0.113720
12.70418 3.36812 2.58486 -0.041607 0.053520 -0.113720
9.52775 2.95689 3.10937 0.023282 0.053461 -0.119699
23.32820 4.25358 3.10937 0.023282 -0.053461 -0.119699
23.90394 5.36481 2.17847 0.051558 -0.019922 0.125768
10.10349 1.84566 2.17847 0.051558 0.019922 0.125768
26.69205 1.70464 6.36512 -0.037513 0.045100 0.078413
12.89160 5.50583 6.36512 -0.037513 -0.045100 0.078413
3.76119 2.42104 5.83251 0.336001 0.028256 -0.061406
17.56164 4.78943 5.83251 0.336001 -0.028256 -0.061406
4.62853 3.61629 6.48040 -0.077290 0.072293 -0.198384
18.42898 3.59418 6.48040 -0.077290 -0.072293 -0.198384
5.84597 3.22929 3.06621 0.389038 -0.048479 0.071744
19.64642 3.98118 3.06621 0.389038 0.048479 0.071744
4.92401 2.93421 4.36741 0.098363 -0.149742 -0.195760
18.72446 4.27626 4.36741 0.098363 0.149742 -0.195760
1.88777 4.20471 4.51766 -0.056739 -0.118028 0.122010
15.68822 3.00576 4.51766 -0.056739 0.118028 0.122010
7.36320 2.16121 4.33563 0.008015 -0.098279 0.064125
21.16365 5.04926 4.33563 0.008015 0.098279 0.064125
10.71100 3.18760 6.44722 0.157203 -0.083713 -0.008551
24.51145 4.02287 6.44722 0.157203 0.083713 -0.008551
10.56986 4.13112 5.16264 0.018141 -0.107674 0.055595
24.37031 3.07935 5.16264 0.018141 0.107674 0.055595
2.02116 6.86745 8.19194 -0.000822 0.174573 0.071928
15.82161 0.34302 8.19194 -0.000822 -0.174573 0.071928
10.07377 6.94995 4.76068 0.019550 -0.041864 0.002551
23.87422 0.26052 4.76068 0.019550 0.041864 0.002551
12.68667 3.24829 9.12386 -0.065797 0.042954 0.021391
26.48712 3.96218 9.12386 -0.065797 -0.042954 0.021391
1.79915 0.51421 6.89893 -0.060138 -0.016433 0.078022
15.59960 6.69626 6.89893 -0.060138 0.016433 0.078022
10.36417 0.39193 6.16929 -0.041937 0.094980 -0.075455
24.16462 6.81854 6.16929 -0.041937 -0.094980 -0.075455
12.64935 3.93044 10.54241 0.050809 -0.037312 0.007815
26.44980 3.28003 10.54241 0.050809 0.037312 0.007815
-0.04769 6.52385 5.82006 -0.001163 -0.050570 -0.048786
13.75276 0.68662 5.82006 -0.001163 0.050570 -0.048786
12.03924 6.40025 7.41349 0.086477 -0.097350 -0.003108
25.83969 0.81022 7.41349 0.086477 0.097350 -0.003108
2.61066 2.91204 9.84930 -0.078631 0.018278 0.084313
16.41111 4.29843 9.84930 -0.078631 -0.018278 0.084313
12.93547 1.63757 6.80512 0.032034 -0.006082 -0.039864
26.73592 5.57290 6.80512 0.032034 0.006082 -0.039864
6.57851 6.22898 3.10173 -0.140694 -0.141427 -0.180333
20.37896 0.98149 3.10173 -0.140694 0.141427 -0.180333
6.51407 6.14062 10.02762 -0.081636 -0.039382 0.008096
20.31452 1.06985 10.02762 -0.081636 0.039382 0.008096
8.42518 2.50933 7.45868 -0.046988 0.013537 0.018001
22.22563 4.70114 7.45868 -0.046988 -0.013537 0.018001
4.91702 -0.03871 2.72024 0.004651 0.081911 -0.050473
18.71747 0.03871 2.72024 0.004651 -0.081911 -0.050473
7.25765 0.19516 10.57912 0.044057 -0.230071 -0.208773
21.05810 7.01531 10.57912 0.044057 0.230071 -0.208773
7.59369 3.65279 6.75792 -0.041955 0.018998 0.042346
21.39414 3.55768 6.75792 -0.041955 -0.018998 0.042346
7.68438 6.33473 6.94860 -0.007601 0.025087 0.060095
21.48483 0.87574 6.94860 -0.007601 -0.025087 0.060095
4.60918 6.33885 6.42618 0.015060 -0.085360 -0.053342
18.40963 0.87162 6.42618 0.015060 0.085360 -0.053342
6.69343 2.56250 10.35015 -0.323793 -0.570842 -0.175339
20.49388 4.64797 10.35015 -0.323793 0.570842 -0.175339
7.42733 7.03329 8.36814 0.065260 -0.120457 0.032203
21.22778 0.17718 8.36814 0.065260 0.120457 0.032203
4.92288 6.93126 4.96635 0.124168 -0.062364 -0.104762
18.72333 0.27921 4.96635 0.124168 0.062364 -0.104762
7.38532 3.58108 9.43250 -0.060029 0.008600 0.355373
21.18577 3.62939 9.43250 -0.060029 -0.008600 0.355373
4.72013 0.58028 8.77158 0.136307 -0.017501 -0.000081
18.52058 6.63019 8.77158 0.136307 0.017501 -0.000081
7.31800 0.57835 4.27848 0.063386 0.164176 0.072023
21.11845 6.63212 4.27848 0.063386 -0.164176 0.072023
9.89081 4.22546 8.67081 -0.077654 -0.026995 -0.121169
23.69126 2.98501 8.67081 -0.077654 0.026995 -0.121169
1.86489 5.86738 4.53350 -0.092652 0.320159 0.158924
15.66534 1.34309 4.53350 -0.092652 -0.320159 0.158924
9.78174 5.78257 8.60325 -0.113716 -0.000431 -0.092894
23.58219 1.42790 8.60325 -0.113716 0.000431 -0.092894
4.65920 2.19692 8.68993 0.090947 0.027167 0.080274
18.45965 5.01355 8.68993 0.090947 -0.027167 0.080274
12.68784 6.90454 10.45310 -0.011330 -0.015758 -0.023881
26.48829 0.30593 10.45310 -0.011330 0.015758 -0.023881
13.27688 0.58314 9.34624 0.030480 -0.029236 0.075617
27.07733 6.62733 9.34624 0.030480 0.029236 0.075617
15.87630 5.22358 11.02274 -0.039961 0.064380 -0.108395
2.07585 1.98689 11.02274 -0.039961 -0.064380 -0.108395
11.75167 1.85214 4.42186 -0.123322 -0.051958 0.156868
25.55212 5.35833 4.42186 -0.123322 0.051958 0.156868
4.00537 4.88388 3.40989 0.157923 0.327007 -0.090717
17.80582 2.32659 3.40989 0.157923 -0.327007 -0.090717
6.14210 1.32508 6.65139 -0.057986 0.039717 0.040598
19.94255 5.88539 6.65139 -0.057986 -0.039717 0.040598
14.21166 5.40264 8.77448 0.019390 -0.017201 -0.064939
0.41121 1.80783 8.77448 0.019390 0.017201 -0.064939
-----------------------------------------------------------------------------------
total drift: -0.001090 -0.000000 -0.000846
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1009.4367468481 eV
energy without entropy= -1009.4367468481 energy(sigma->0) = -1009.43674685
d Force = 0.1574907E-01[-0.856E-04, 0.316E-01] d Energy = 0.1570021E-01 0.489E-04
d Force = 0.2044762E+01[ 0.241E+01, 0.168E+01] d Ewald = 0.2044612E+01 0.150E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.2885573E-01 (-0.7580736E+01)
number of electron 640.0000003 magnetization
augmentation part 48.6320065 magnetization
free energy = -0.999902654782E+03 energy without entropy= -0.999902654782E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1432051E+00 (-0.1573059E+00)
number of electron 640.0000003 magnetization
augmentation part 48.6502319 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8751
0.8751
free energy = -0.100004585992E+04 energy without entropy= -0.100004585992E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.9058565E-02 (-0.2479973E-02)
number of electron 640.0000003 magnetization
augmentation part 48.6406522 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4224
1.0873 1.7574
free energy = -0.100003680135E+04 energy without entropy= -0.100003680135E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.3482655E-02 (-0.2004250E-02)
number of electron 640.0000003 magnetization
augmentation part 48.6370510 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3985
2.1610 1.0172 1.0172
free energy = -0.100003331870E+04 energy without entropy= -0.100003331870E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.8091801E-04 (-0.4238243E-03)
number of electron 640.0000003 magnetization
augmentation part 48.6378471 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3675
2.4923 0.8452 1.0663 1.0663
free energy = -0.100003339962E+04 energy without entropy= -0.100003339962E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1217405E-03 (-0.8151418E-04)
number of electron 640.0000003 magnetization
augmentation part 48.6377475 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3730
2.5110 1.0585 1.0585 1.1185 1.1185
free energy = -0.100003352136E+04 energy without entropy= -0.100003352136E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.7623353E-04 (-0.8402365E-05)
number of electron 640.0000003 magnetization
augmentation part 48.6383185 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4432
2.7779 1.8728 1.0395 1.0395 1.0718 0.8579
free energy = -0.100003359759E+04 energy without entropy= -0.100003359759E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1202263E-03 (-0.5506491E-05)
number of electron 640.0000003 magnetization
augmentation part 48.6383036 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3917
2.6255 1.8172 1.4243 1.0145 1.0145 0.9229 0.9229
free energy = -0.100003371782E+04 energy without entropy= -0.100003371782E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.5339654E-04 (-0.2955883E-05)
number of electron 640.0000003 magnetization
augmentation part 48.6382755 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3165
2.5592 2.0008 1.0177 1.0177 1.1729 1.1729 0.8588 0.7325
free energy = -0.100003377121E+04 energy without entropy= -0.100003377121E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.4222170E-04 (-0.1504340E-06)
number of electron 640.0000003 magnetization
augmentation part 48.6382862 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4282
2.5094 2.5094 1.5296 1.5296 0.9882 0.9882 1.0388 0.8806 0.8806
free energy = -0.100003381344E+04 energy without entropy= -0.100003381344E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.8986489E-04 (-0.9254857E-06)
number of electron 640.0000003 magnetization
augmentation part 48.6383463 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4795
3.2432 2.6244 1.6339 1.5396 0.9931 0.9931 0.9033 0.9033 0.9807 0.9807
free energy = -0.100003390330E+04 energy without entropy= -0.100003390330E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.3812407E-04 (-0.6359717E-06)
number of electron 640.0000003 magnetization
augmentation part 48.6383040 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5237
4.0290 2.6289 1.6735 1.3981 1.0031 1.0031 1.1768 1.1768 0.8933 0.8933
0.8850
free energy = -0.100003394143E+04 energy without entropy= -0.100003394143E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.2385142E-04 (-0.3352360E-06)
number of electron 640.0000003 magnetization
augmentation part 48.6383376 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5277
4.5129 2.5984 1.8821 1.2400 1.2400 1.0927 1.0927 1.0100 1.0100 0.9051
0.8740 0.8740
free energy = -0.100003396528E+04 energy without entropy= -0.100003396528E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.8302726E-05 ( 0.3440678E-07)
number of electron 640.0000003 magnetization
augmentation part 48.6383376 magnetization
free energy = -0.100003397358E+04 energy without entropy= -0.100003397358E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.4102 2 -99.4102 3 -98.8166 4 -98.8166 5 -98.1041
6 -98.1041 7 -98.2791 8 -98.2791 9 -78.6507 10 -78.6507
11 -78.8031 12 -78.8031 13 -78.9613 14 -78.9613 15 -79.0936
16 -79.0936 17 -79.4925 18 -79.4925 19 -78.2740 20 -78.2740
21 -79.2785 22 -79.2785 23 -79.7706 24 -79.7706 25 -79.4360
26 -79.4360 27 -80.0993 28 -80.0993 29 -79.9935 30 -79.9935
31 -77.7102 32 -77.7102 33 -79.7117 34 -79.7117 35 -77.9166
36 -77.9166 37 -78.1299 38 -78.1299 39 -77.3991 40 -77.3991
41 -78.1714 42 -78.1714 43 -78.5680 44 -78.5680 45 -77.9634
46 -77.9634 47 -77.9005 48 -77.9005 49 -78.5922 50 -78.5922
51 -77.9177 52 -77.9177 53 -77.9124 54 -77.9124 55 -78.5928
56 -78.5928 57 -78.0756 58 -78.0756 59 -78.7453 60 -78.7453
61 -78.6433 62 -78.6433 63 -78.5491 64 -78.5491 65 -78.3503
66 -78.3503 67 -78.7038 68 -78.7038 69 -79.0891 70 -79.0891
71 -78.1899 72 -78.1899 73 -78.7049 74 -78.7049 75 -78.2200
76 -78.2200 77 -78.8455 78 -78.8455 79 -77.2044 80 -77.2044
81 -78.3791 82 -78.3791 83 -79.4733 84 -79.4733 85 -77.1543
86 -77.1543 87 -78.7781 88 -78.7781 89 -43.5384 90 -43.5384
91 -42.0589 92 -42.0589 93 -42.4309 94 -42.4309 95 -41.4577
96 -41.4577 97 -42.1588 98 -42.1588 99 -43.3932 100 -43.3932
101 -43.0526 102 -43.0526 103 -43.7731 104 -43.7731 105 -42.3045
106 -42.3045 107 -42.7600 108 -42.7600 109 -41.8060 110 -41.8060
111 -43.7155 112 -43.7155 113 -42.5330 114 -42.5330 115 -43.1128
116 -43.1128 117 -43.0249 118 -43.0249 119 -41.7926 120 -41.7926
121 -42.1249 122 -42.1249 123 -41.2612 124 -41.2612 125 -42.4297
126 -42.4297 127 -41.5799 128 -41.5799 129 -41.7818 130 -41.7818
131 -41.7773 132 -41.7773 133 -42.7951 134 -42.7951 135 -42.2498
136 -42.2498 137 -41.4978 138 -41.4978 139 -41.7030 140 -41.7030
141 -41.6101 142 -41.6101 143 -41.7214 144 -41.7214 145 -41.6868
146 -41.6868 147 -41.8669 148 -41.8669 149 -43.4682 150 -43.4682
151 -42.2714 152 -42.2714 153 -42.4177 154 -42.4177 155 -42.0999
156 -42.0999 157 -41.7407 158 -41.7407 159 -41.4523 160 -41.4523
161 -41.0476 162 -41.0476 163 -42.9202 164 -42.9202 165 -41.1540
166 -41.1540 167 -41.8427 168 -41.8427 169 -43.1547 170 -43.1547
171 -41.1013 172 -41.1013 173 -42.7181 174 -42.7181 175 -40.9957
176 -40.9957 177 -41.6740 178 -41.6740 179 -42.7159 180 -42.7159
181 -41.8415 182 -41.8415 183 -42.8543 184 -42.8543 185 -42.8906
186 -42.8906 187 -44.9147 188 -44.9147 189 -42.6194 190 -42.6194
191 -42.3173 192 -42.3173
E-fermi : -3.5048 XC(G=0): -3.5692 alpha+bet : -2.5444
Fermi energy: -3.5047905753
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.7836 2.00000
2 -27.7836 2.00000
3 -27.1180 2.00000
4 -27.1180 2.00000
5 -26.6061 2.00000
6 -26.6061 2.00000
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258 -6.0106 2.00000
259 -5.9897 2.00000
260 -5.9804 2.00000
261 -5.9484 2.00000
262 -5.9392 2.00000
263 -5.8983 2.00000
264 -5.8867 2.00000
265 -5.8784 2.00000
266 -5.8714 2.00000
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270 -5.7518 2.00000
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272 -5.7083 2.00000
273 -5.6523 2.00000
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275 -5.6362 2.00000
276 -5.6357 2.00000
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280 -5.4704 2.00000
281 -5.3948 2.00000
282 -5.3885 2.00000
283 -5.3606 2.00000
284 -5.3582 2.00000
285 -5.3395 2.00000
286 -5.3373 2.00000
287 -5.3128 2.00000
288 -5.2916 2.00000
289 -5.2643 2.00000
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305 -4.4420 2.00000
306 -4.4404 2.00000
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316 -4.0704 2.00000
317 -3.9434 2.00000
318 -3.9423 2.00000
319 -3.7922 2.00000
320 -3.7902 2.00000
321 -0.3438 0.00000
322 -0.2476 0.00000
323 0.2099 0.00000
324 0.5045 0.00000
325 0.9110 0.00000
326 0.9530 0.00000
327 1.0725 0.00000
328 1.2420 0.00000
329 1.4200 0.00000
330 1.4302 0.00000
331 1.5576 0.00000
332 1.6958 0.00000
333 1.6992 0.00000
334 1.8586 0.00000
335 1.9236 0.00000
336 2.0556 0.00000
337 2.1614 0.00000
338 2.2260 0.00000
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345 2.5521 0.00000
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350 2.7604 0.00000
351 2.7640 0.00000
352 2.8271 0.00000
353 2.9064 0.00000
354 2.9753 0.00000
355 3.0218 0.00000
356 3.1203 0.00000
357 3.1666 0.00000
358 3.1983 0.00000
359 3.2533 0.00000
360 3.2996 0.00000
361 3.3304 0.00000
362 3.3763 0.00000
363 3.3903 0.00000
364 3.4289 0.00000
365 3.4649 0.00000
366 3.4834 0.00000
367 3.5024 0.00000
368 3.5581 0.00000
369 3.5584 0.00000
370 3.5992 0.00000
371 3.6553 0.00000
372 3.6683 0.00000
373 3.6959 0.00000
374 3.7104 0.00000
375 3.7175 0.00000
376 3.7941 0.00000
377 3.7991 0.00000
378 3.8098 0.00000
379 3.8707 0.00000
380 3.8753 0.00000
381 3.9130 0.00000
382 3.9218 0.00000
383 3.9574 0.00000
384 3.9823 0.00000
385 4.0229 0.00000
386 4.0500 0.00000
387 4.0562 0.00000
388 4.1019 0.00000
389 4.1356 0.00000
390 4.1487 0.00000
391 4.2161 0.00000
392 4.2249 0.00000
393 4.2488 0.00000
394 4.2662 0.00000
395 4.2923 0.00000
396 4.2992 0.00000
397 4.3216 0.00000
398 4.3402 0.00000
399 4.4045 0.00000
400 4.4396 0.00000
401 4.4605 0.00000
402 4.4819 0.00000
403 4.4822 0.00000
404 4.5156 0.00000
405 4.5316 0.00000
406 4.5414 0.00000
407 4.5468 0.00000
408 4.5892 0.00000
409 4.6134 0.00000
410 4.6333 0.00000
411 4.6349 0.00000
412 4.6560 0.00000
413 4.6708 0.00000
414 4.7017 0.00000
415 4.7041 0.00000
416 4.7490 0.00000
417 4.7664 0.00000
418 4.7755 0.00000
419 4.7852 0.00000
420 4.8374 0.00000
421 4.8395 0.00000
422 4.8800 0.00000
423 4.8977 0.00000
424 4.9175 0.00000
425 4.9404 0.00000
426 4.9808 0.00000
427 4.9882 0.00000
428 5.0226 0.00000
429 5.0555 0.00000
430 5.0595 0.00000
431 5.0660 0.00000
432 5.0901 0.00000
433 5.0978 0.00000
434 5.1014 0.00000
435 5.1256 0.00000
436 5.1567 0.00000
437 5.1861 0.00000
438 5.2204 0.00000
439 5.2206 0.00000
440 5.2379 0.00000
441 5.2492 0.00000
442 5.2532 0.00000
443 5.2585 0.00000
444 5.3158 0.00000
445 5.3231 0.00000
446 5.3563 0.00000
447 5.3608 0.00000
448 5.4087 0.00000
k-point 2 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -27.7825 2.00000
2 -27.7825 2.00000
3 -27.1146 2.00000
4 -27.1146 2.00000
5 -26.6044 2.00000
6 -26.6044 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102382
Edisp (eV): -9.52581
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 137311.06751139455.77944************ 0.00000 0.00000 -330.57358
Hartree147897.99321148700.57589************ -0.00000 -0.00000 45.08148
E(xc) -2945.66267 -2936.97416 -2941.06743 -0.00000 0.00000 -1.47028
Local ************************280193.36367 -0.00000 0.00000 168.93163
n-local -1696.46335 -1691.64261 -1688.05717 -0.00000 -0.00000 -7.32508
augment 438.37644 413.22842 422.70833 0.00000 -0.00000 7.80723
Kinetic 12469.19882 12091.82644 12227.27971 0.00000 0.00000 117.25867
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.60174 -12.74763 -10.08497 0.00000 0.00000 -0.32462
-------------------------------------------------------------------------------------
Total -8.43850 -5.95895 -8.26386 0.00000 0.00000 -0.61452
in kB -2.95367 -2.08577 -2.89254 0.00000 0.00000 -0.21510
external pressure = -2.64 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
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0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
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length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.161E+02 -.321E+02 0.635E+02 -.188E+02 0.380E+02 -.607E+02 0.271E+01 -.584E+01 -.289E+01 -.437E-04 -.654E-05 0.466E-04
0.161E+02 0.321E+02 0.635E+02 -.188E+02 -.380E+02 -.607E+02 0.271E+01 0.584E+01 -.289E+01 -.437E-04 0.654E-05 0.466E-04
-.287E+02 -.480E+02 -.112E+03 0.324E+02 0.551E+02 0.114E+03 -.384E+01 -.710E+01 -.152E+01 0.566E-04 0.447E-04 -.649E-04
-.287E+02 0.480E+02 -.112E+03 0.324E+02 -.551E+02 0.114E+03 -.384E+01 0.710E+01 -.152E+01 0.566E-04 -.447E-04 -.649E-04
0.259E+02 -.366E+02 -.109E+03 -.297E+02 0.430E+02 0.111E+03 0.392E+01 -.632E+01 -.174E+01 -.146E-04 0.409E-04 -.197E-04
0.259E+02 0.366E+02 -.109E+03 -.297E+02 -.430E+02 0.111E+03 0.392E+01 0.632E+01 -.174E+01 -.146E-04 -.409E-04 -.197E-04
0.653E+02 0.148E+02 -.197E+03 -.722E+02 -.158E+02 0.201E+03 0.701E+01 0.904E+00 -.440E+01 -.184E-04 -.748E-05 -.312E-03
0.653E+02 -.148E+02 -.197E+03 -.722E+02 0.158E+02 0.201E+03 0.701E+01 -.904E+00 -.440E+01 -.184E-04 0.748E-05 -.312E-03
-.670E+01 -.472E+02 -.922E+02 0.530E+01 0.529E+02 0.880E+02 0.143E+01 -.577E+01 0.429E+01 -.560E-04 -.481E-04 -.185E-03
-.670E+01 0.472E+02 -.922E+02 0.530E+01 -.529E+02 0.880E+02 0.143E+01 0.577E+01 0.429E+01 -.560E-04 0.481E-04 -.185E-03
-.258E+02 -.437E+02 -.220E+03 0.281E+02 0.478E+02 0.227E+03 -.232E+01 -.412E+01 -.691E+01 0.793E-05 -.768E-04 -.405E-03
-.258E+02 0.437E+02 -.220E+03 0.281E+02 -.478E+02 0.227E+03 -.232E+01 0.412E+01 -.691E+01 0.793E-05 0.768E-04 -.405E-03
0.586E+01 0.118E+01 0.178E+03 -.545E+01 -.112E+01 -.177E+03 -.532E+00 -.113E+00 -.119E+01 0.454E-04 -.175E-04 0.267E-03
0.586E+01 -.118E+01 0.178E+03 -.545E+01 0.112E+01 -.177E+03 -.532E+00 0.113E+00 -.119E+01 0.454E-04 0.175E-04 0.267E-03
0.184E+02 -.329E+01 0.255E+03 -.174E+02 0.400E+01 -.255E+03 -.922E+00 -.522E+00 -.651E+00 0.727E-04 -.107E-04 0.148E-03
0.184E+02 0.329E+01 0.255E+03 -.174E+02 -.400E+01 -.255E+03 -.922E+00 0.522E+00 -.651E+00 0.727E-04 0.107E-04 0.148E-03
-.774E+01 -.219E+01 -.158E+02 0.799E+01 0.139E+01 0.168E+02 -.245E+00 0.806E+00 -.100E+01 0.198E-04 0.238E-04 -.760E-04
-.774E+01 0.219E+01 -.158E+02 0.799E+01 -.139E+01 0.168E+02 -.245E+00 -.806E+00 -.100E+01 0.198E-04 -.238E-04 -.760E-04
0.308E+01 -.699E+00 -.199E+03 -.295E+01 0.625E+00 0.198E+03 -.120E+00 0.499E-01 0.720E+00 -.694E-04 -.928E-05 -.327E-03
0.308E+01 0.699E+00 -.199E+03 -.295E+01 -.625E+00 0.198E+03 -.120E+00 -.499E-01 0.720E+00 -.694E-04 0.928E-05 -.327E-03
-----------------------------------------------------------------------------------------------
0.565E+02 -.809E-11 0.338E+02 0.342E-12 0.486E-12 -.341E-12 -.565E+02 0.000E+00 -.338E+02 0.676E-03 -.302E-12 -.622E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.12299 4.98122 4.10871 0.126532 -0.063961 0.034335
21.92344 2.22925 4.10871 0.126532 0.063961 0.034335
1.38068 1.39290 4.35198 -0.085412 0.078277 0.053753
15.18113 5.81757 4.35198 -0.085412 -0.078277 0.053753
10.93123 1.37516 8.55369 0.189639 -0.003713 0.065231
24.73168 5.83531 8.55369 0.189639 0.003713 0.065231
3.82207 4.99853 8.60218 0.056161 -0.126242 0.238036
17.62252 2.21194 8.60218 0.056161 0.126242 0.238036
2.11798 2.51194 5.06269 -0.143388 -0.055836 -0.039148
15.91843 4.69853 5.06269 -0.143388 0.055836 -0.039148
7.33347 5.03163 5.33996 -0.027885 0.110030 0.068543
21.13392 2.17884 5.33996 -0.027885 -0.110030 0.068543
9.57205 5.18086 4.27470 -0.135273 0.147874 0.005185
23.37250 2.02961 4.27470 -0.135273 -0.147874 0.005185
7.84770 3.70436 3.37163 0.032417 0.051299 -0.096034
21.64815 3.50611 3.37163 0.032417 -0.051299 -0.096034
26.16122 6.96168 3.19396 0.121040 0.099671 -0.001680
12.36077 0.24879 3.19396 0.121040 -0.099671 -0.001680
0.97708 3.34243 7.50814 0.077601 -0.102855 -0.041493
14.77753 3.86804 7.50814 0.077601 0.102855 -0.041493
26.93343 4.16537 3.38316 -0.198270 -0.198959 0.025714
13.13298 3.04510 3.38316 -0.198270 0.198959 0.025714
10.37271 2.51840 2.82205 0.082058 -0.287454 -0.021695
24.17316 4.69207 2.82205 0.082058 0.287454 -0.021695
4.69534 2.75951 5.89250 -0.008749 0.255182 0.222734
18.49579 4.45096 5.89250 -0.008749 -0.255182 0.222734
4.92635 3.17548 3.35054 0.090355 0.098986 0.447111
18.72680 4.03499 3.35054 0.090355 -0.098986 0.447111
2.25181 5.04268 4.11876 -0.164302 -0.076450 0.152903
16.05226 2.16779 4.11876 -0.164302 0.076450 0.152903
4.55928 6.03212 9.34207 -0.108656 -0.090968 -0.043413
18.35973 1.17835 9.34207 -0.108656 0.090968 -0.043413
7.69277 6.18753 3.19924 -0.338492 -0.057166 0.080626
21.49322 1.02294 3.19924 -0.338492 0.057166 0.080626
10.13561 2.43822 7.86425 -0.043099 -0.037540 0.018653
23.93606 4.77225 7.86425 -0.043099 0.037540 0.018653
1.89297 1.17327 3.00522 -0.041821 0.014899 0.045774
15.69342 6.03720 3.00522 -0.041821 -0.014899 0.045774
10.60627 1.23228 9.96025 0.047717 -0.057684 -0.041251
24.40672 5.97819 9.96025 0.047717 0.057684 -0.041251
4.36562 4.93511 7.17677 0.002904 -0.090592 -0.050042
18.16607 2.27536 7.17677 0.002904 0.090592 -0.050042
27.51142 1.78529 4.35780 0.076787 -0.105723 -0.032317
13.71097 5.42518 4.35780 0.076787 0.105723 -0.032317
12.41766 1.75925 8.39666 -0.197718 -0.006149 0.007578
26.21811 5.45122 8.39666 -0.197718 0.006149 0.007578
2.36124 5.33794 8.54483 0.091341 -0.004766 -0.068433
16.16169 1.87253 8.54483 0.091341 0.004766 -0.068433
1.50245 0.14431 5.18795 0.039212 0.005018 -0.054180
15.30290 7.06616 5.18795 0.039212 -0.005018 -0.054180
10.73760 0.08661 7.79139 -0.029193 0.102081 -0.062859
24.53805 7.12386 7.79139 -0.029193 -0.102081 -0.062859
3.94682 3.63427 9.19150 -0.012057 0.190689 -0.068983
17.74727 3.57620 9.19150 -0.012057 -0.190689 -0.068983
11.12940 3.41946 5.57288 -0.103489 0.189378 -0.141361
24.92985 3.79101 5.57288 -0.103489 -0.189378 -0.141361
1.82932 0.59539 7.88665 0.026476 0.059513 -0.048545
15.62977 6.61508 7.88665 0.026476 -0.059513 -0.048545
10.28807 0.59762 5.18189 0.014915 -0.175784 -0.021668
24.08852 6.61285 5.18189 0.014915 0.175784 -0.021668
12.77584 4.12965 9.60055 -0.044164 -0.062934 0.032686
26.57629 3.08082 9.60055 -0.044164 0.062934 0.032686
26.95680 5.74494 5.83976 -0.018365 -0.038431 0.046728
13.15635 1.46553 5.83976 -0.018365 0.038431 0.046728
12.89361 5.89784 7.25595 0.023247 0.080452 0.026389
26.69406 1.31263 7.25595 0.023247 -0.080452 0.026389
1.79827 2.45268 10.21552 -0.094378 -0.153143 0.156908
15.59872 4.75779 10.21552 -0.094378 0.153143 0.156908
5.22796 6.27730 2.98849 -0.128411 -0.028686 0.218764
19.02841 0.93317 2.98849 -0.128411 0.028686 0.218764
7.34008 6.67140 9.94594 -0.019380 0.069610 0.076573
21.14053 0.53907 9.94594 -0.019380 -0.069610 0.076573
7.50905 2.77253 7.16551 -0.017490 -0.045094 -0.007805
21.30950 4.43794 7.16551 -0.017490 0.045094 -0.007805
7.43952 7.18048 7.37224 -0.016165 -0.008423 0.027156
21.23997 0.02999 7.37224 -0.016165 0.008423 0.027156
4.75487 7.18463 5.88741 0.006653 -0.138140 0.027998
18.55532 0.02584 5.88741 0.006653 0.138140 0.027998
6.98196 3.48091 10.32891 0.031455 -0.001213 0.241533
20.78241 3.72956 10.32891 0.031455 0.001213 0.241533
5.19191 1.38802 8.46083 -0.013944 -0.055894 -0.032301
18.99236 5.82245 8.46083 -0.013944 0.055894 -0.032301
6.85421 1.36995 4.62996 0.125150 -0.074465 -0.027171
20.65466 5.84052 4.62996 0.125150 0.074465 -0.027171
9.28462 4.95231 8.40251 -0.112265 0.028826 -0.066220
23.08507 2.25816 8.40251 -0.112265 -0.028826 -0.066220
13.50022 7.00898 9.93327 -0.076288 0.024630 -0.104198
27.30067 0.20149 9.93327 -0.076288 -0.024630 -0.104198
26.85957 6.70899 2.56478 0.021617 -0.017751 0.025827
13.05912 0.50148 2.56478 0.021617 0.017751 0.025827
1.41574 3.05378 6.67413 -0.083766 0.067942 0.061862
15.21619 4.15669 6.67413 -0.083766 -0.067942 0.061862
26.55270 0.55835 3.65823 -0.055180 -0.152147 -0.070906
12.75225 6.65212 3.65823 -0.055180 0.152147 -0.070906
1.49588 4.12092 7.86531 -0.044395 0.028970 0.021867
15.29633 3.08955 7.86531 -0.044395 -0.028970 0.021867
27.15858 3.30873 3.87857 0.050942 0.136504 -0.175386
13.35813 3.90174 3.87857 0.050942 -0.136504 -0.175386
26.48525 3.83828 2.58377 -0.003873 -0.016638 -0.053970
12.68480 3.37219 2.58377 -0.003873 0.016638 -0.053970
9.53406 2.96380 3.09954 -0.028120 0.071423 -0.104323
23.33451 4.24667 3.09954 -0.028120 -0.071423 -0.104323
23.89697 5.38155 2.19133 0.057140 -0.030201 0.124574
10.09652 1.82892 2.19133 0.057140 0.030201 0.124574
26.69207 1.71631 6.37064 -0.059996 0.084670 -0.026382
12.89162 5.49416 6.37064 -0.059996 -0.084670 -0.026382
3.76351 2.41348 5.84795 0.125694 -0.090412 -0.077548
17.56396 4.79699 5.84795 0.125694 0.090412 -0.077548
4.61876 3.61368 6.48952 -0.014612 -0.039441 -0.256894
18.41921 3.59679 6.48952 -0.014612 0.039441 -0.256894
5.87367 3.25361 3.09529 0.133524 -0.069029 0.113677
19.67412 3.95686 3.09529 0.133524 0.069029 0.113677
4.92827 2.92016 4.37081 0.080851 -0.086762 -0.346050
18.72872 4.29031 4.37081 0.080851 0.086762 -0.346050
1.87992 4.20988 4.52262 0.068981 0.034496 -0.022430
15.68037 3.00059 4.52262 0.068981 -0.034496 -0.022430
7.36683 2.15939 4.33608 0.039306 -0.046055 0.049972
21.16728 5.05108 4.33608 0.039306 0.046055 0.049972
10.71521 3.18574 6.45041 0.105833 -0.088260 0.074626
24.51566 4.02473 6.45041 0.105833 0.088260 0.074626
10.56745 4.12588 5.16155 0.061345 -0.166402 0.124045
24.36790 3.08459 5.16155 0.061345 0.166402 0.124045
2.02312 6.86991 8.19159 0.014735 0.066120 0.094437
15.82357 0.34056 8.19159 0.014735 -0.066120 0.094437
10.07760 6.94638 4.75526 0.024965 0.016050 0.047326
23.87805 0.26409 4.75526 0.024965 -0.016050 0.047326
12.68219 3.24767 9.12382 -0.049142 0.060671 -0.002140
26.48264 3.96280 9.12382 -0.049142 -0.060671 -0.002140
1.79067 0.51970 6.90260 -0.044810 -0.030853 0.122220
15.59112 6.69077 6.90260 -0.044810 0.030853 0.122220
10.36282 0.39412 6.16414 -0.035621 0.076038 -0.040739
24.16327 6.81635 6.16414 -0.035621 -0.076038 -0.040739
12.65003 3.92819 10.54181 0.069278 -0.000891 -0.062429
26.45048 3.28228 10.54181 0.069278 0.000891 -0.062429
-0.05268 6.52751 5.81914 0.031613 -0.012142 -0.038282
13.74777 0.68296 5.81914 0.031613 0.012142 -0.038282
12.03952 6.39775 7.41021 0.064386 -0.074848 -0.006292
25.83997 0.81272 7.41021 0.064386 0.074848 -0.006292
2.60632 2.91617 9.84941 0.077312 0.117384 0.011732
16.40677 4.29430 9.84941 0.077312 -0.117384 0.011732
12.93601 1.64189 6.80277 0.032268 -0.019286 -0.018198
26.73646 5.56858 6.80277 0.032268 0.019286 -0.018198
6.58226 6.23690 3.09454 -0.072088 -0.142771 -0.131676
20.38271 0.97357 3.09454 -0.072088 0.142771 -0.131676
6.51545 6.14484 10.02926 -0.024329 -0.008456 0.005182
20.31590 1.06563 10.02926 -0.024329 0.008456 0.005182
8.42380 2.51109 7.45816 -0.005847 0.000863 0.020246
22.22425 4.69938 7.45816 -0.005847 -0.000863 0.020246
4.91128 -0.05500 2.72566 0.015485 0.133029 -0.062075
18.71173 0.05500 2.72566 0.015485 -0.133029 -0.062075
7.26177 0.19683 10.57735 0.031614 -0.075645 -0.075243
21.06222 7.01364 10.57735 0.031614 0.075645 -0.075243
7.59681 3.65742 6.76458 -0.030956 0.178385 -0.032696
21.39726 3.55305 6.76458 -0.030956 -0.178385 -0.032696
7.68406 6.33641 6.95202 0.011810 -0.018609 0.031658
21.48451 0.87406 6.95202 0.011810 0.018609 0.031658
4.61299 6.33393 6.42213 0.039096 0.081732 -0.144510
18.41344 0.87654 6.42213 0.039096 -0.081732 -0.144510
6.67383 2.55997 10.32976 -0.148735 0.042681 -0.176177
20.47428 4.65050 10.32976 -0.148735 -0.042681 -0.176177
7.43568 7.02914 8.37490 0.046712 -0.087278 -0.039674
21.23613 0.18133 8.37490 0.046712 0.087278 -0.039674
4.94013 6.93032 4.96212 0.105833 -0.038923 -0.004905
18.74058 0.28015 4.96212 0.105833 0.038923 -0.004905
7.39397 3.59233 9.45548 0.167893 0.093050 -0.122666
21.19442 3.61814 9.45548 0.167893 -0.093050 -0.122666
4.71939 0.57933 8.77276 0.097625 -0.058687 0.032045
18.51984 6.63114 8.77276 0.097625 0.058687 0.032045
7.32190 0.58137 4.27906 0.098998 0.078144 0.037765
21.12235 6.62910 4.27906 0.098998 -0.078144 0.037765
9.88228 4.22697 8.66410 -0.052228 -0.047238 -0.121083
23.68273 2.98350 8.66410 -0.052228 0.047238 -0.121083
1.86246 5.87238 4.54188 0.049768 0.123869 -0.012302
15.66291 1.33809 4.54188 0.049768 -0.123869 -0.012302
9.76308 5.78314 8.59548 -0.085687 0.013893 -0.098079
23.56353 1.42733 8.59548 -0.085687 -0.013893 -0.098079
4.66193 2.19601 8.68891 0.036729 0.061514 0.109291
18.46238 5.01446 8.68891 0.036729 -0.061514 0.109291
12.67227 6.90515 10.43908 0.026266 -0.033020 -0.025338
26.47272 0.30532 10.43908 0.026266 0.033020 -0.025338
13.28061 0.58405 9.34692 0.054746 -0.054919 0.077443
27.08106 6.62642 9.34692 0.054746 0.054919 0.077443
15.88509 5.23371 11.01320 -0.073909 0.007441 -0.191843
2.08464 1.97676 11.01320 -0.073909 -0.007441 -0.191843
11.75378 1.85456 4.42302 -0.123448 -0.064379 0.161326
25.55423 5.35591 4.42302 -0.123448 0.064379 0.161326
4.01221 4.88307 3.42794 0.108482 0.251678 -0.061032
17.81266 2.32740 3.42794 0.108482 -0.251678 -0.061032
6.13774 1.32692 6.65204 -0.005714 0.000363 0.069165
19.93819 5.88355 6.65204 -0.005714 -0.000363 0.069165
14.21258 5.40113 8.77570 0.008605 -0.020769 -0.065132
0.41213 1.80934 8.77570 0.008605 0.020769 -0.065132
-----------------------------------------------------------------------------------
total drift: -0.001943 -0.000000 0.000649
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1009.5597879529 eV
energy without entropy= -1009.5597879529 energy(sigma->0) = -1009.55978795
d Force = 0.1224892E+00[ 0.598E-01, 0.185E+00] d Energy = 0.1230411E+00-0.552E-03
d Force =-0.3881370E+02[-0.374E+02,-0.402E+02] d Ewald =-0.3880856E+02-0.513E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.123041 1 .order -0.122489 -0.185131 -0.059847
(g-gl).g = 0.531E+00 g.g = 0.490E+00 gl.gl = 0.674E+00
g(Force) = 0.490E+00 g(Stress)= 0.000E+00 ortho =-0.555E-03
gamma = 0.78668
trial = 0.37807
opt step = 0.55196 (harmonic = 0.55867) maximal distance =0.04245394
next E = -1009.573605 (d E = -0.13686)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.2299840E-01 (-0.1602709E+01)
number of electron 640.0000014 magnetization
augmentation part 48.6242103 magnetization
free energy = -0.100001096688E+04 energy without entropy= -0.100001096688E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2960003E-01 (-0.3256364E-01)
number of electron 640.0000014 magnetization
augmentation part 48.6302600 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8822
0.8822
free energy = -0.100004056691E+04 energy without entropy= -0.100004056691E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1891705E-02 (-0.5050117E-03)
number of electron 640.0000014 magnetization
augmentation part 48.6282873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4415
1.0803 1.8028
free energy = -0.100003867521E+04 energy without entropy= -0.100003867521E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.7254128E-03 (-0.4203288E-03)
number of electron 640.0000014 magnetization
augmentation part 48.6273265 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3968
2.1656 1.0124 1.0124
free energy = -0.100003794980E+04 energy without entropy= -0.100003794980E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1932240E-04 (-0.8946075E-04)
number of electron 640.0000014 magnetization
augmentation part 48.6275095 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3649
2.4843 0.8428 1.0663 1.0663
free energy = -0.100003796912E+04 energy without entropy= -0.100003796912E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.2638932E-04 (-0.1701767E-04)
number of electron 640.0000014 magnetization
augmentation part 48.6275445 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3665
2.5010 1.0544 1.0544 1.1114 1.1114
free energy = -0.100003799551E+04 energy without entropy= -0.100003799551E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.2159231E-04 (-0.1521825E-05)
number of electron 640.0000014 magnetization
augmentation part 48.6276929 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4493
2.7889 1.8971 1.0404 1.0404 1.0691 0.8596
free energy = -0.100003801710E+04 energy without entropy= -0.100003801710E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.3520347E-04 (-0.1199734E-05)
number of electron 640.0000014 magnetization
augmentation part 48.6277218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3954
2.6324 1.8332 1.4103 1.0198 1.0198 0.9304 0.9217
free energy = -0.100003805230E+04 energy without entropy= -0.100003805230E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1609986E-04 (-0.5073459E-06)
number of electron 640.0000014 magnetization
augmentation part 48.6277088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3338
2.5467 1.9927 1.0443 1.0443 1.1930 1.1930 0.8283 0.8283
free energy = -0.100003806840E+04 energy without entropy= -0.100003806840E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1522440E-04 (-0.2041012E-07)
number of electron 640.0000014 magnetization
augmentation part 48.6277153 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3939
2.2630 2.2630 1.5767 1.5767 1.0161 1.0161 1.0882 0.8727 0.8727
free energy = -0.100003808363E+04 energy without entropy= -0.100003808363E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.2532998E-04 (-0.6305264E-07)
number of electron 640.0000014 magnetization
augmentation part 48.6277283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5114
3.4347 2.5821 1.6061 1.6061 1.0394 1.0394 0.9103 0.9103 0.9925 0.9925
free energy = -0.100003810896E+04 energy without entropy= -0.100003810896E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1663365E-04 (-0.9833102E-07)
number of electron 640.0000014 magnetization
augmentation part 48.6277281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5588
4.1381 2.5981 1.7920 1.3592 1.3592 1.0423 1.0423 1.0230 1.0230 0.8845
0.8845
free energy = -0.100003812559E+04 energy without entropy= -0.100003812559E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.7515351E-05 ( 0.4541403E-08)
number of electron 640.0000014 magnetization
augmentation part 48.6277281 magnetization
free energy = -0.100003813311E+04 energy without entropy= -0.100003813311E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.4203 2 -99.4203 3 -98.8161 4 -98.8161 5 -98.1068
6 -98.1068 7 -98.2925 8 -98.2925 9 -78.6414 10 -78.6414
11 -78.8204 12 -78.8204 13 -78.9574 14 -78.9574 15 -79.1171
16 -79.1171 17 -79.4881 18 -79.4881 19 -78.2642 20 -78.2642
21 -79.2751 22 -79.2751 23 -79.7736 24 -79.7736 25 -79.4479
26 -79.4479 27 -80.0937 28 -80.0937 29 -79.9812 30 -79.9812
31 -77.7341 32 -77.7341 33 -79.7017 34 -79.7017 35 -77.9239
36 -77.9239 37 -78.1446 38 -78.1446 39 -77.4288 40 -77.4288
41 -78.2218 42 -78.2218 43 -78.5740 44 -78.5740 45 -77.9414
46 -77.9414 47 -77.8881 48 -77.8881 49 -78.5839 50 -78.5839
51 -77.9157 52 -77.9157 53 -77.9018 54 -77.9018 55 -78.5951
56 -78.5951 57 -78.0740 58 -78.0740 59 -78.7443 60 -78.7443
61 -78.6379 62 -78.6379 63 -78.5365 64 -78.5365 65 -78.3484
66 -78.3484 67 -78.7015 68 -78.7015 69 -79.1127 70 -79.1127
71 -78.2158 72 -78.2158 73 -78.7232 74 -78.7232 75 -78.2339
76 -78.2339 77 -78.8459 78 -78.8459 79 -77.2266 80 -77.2266
81 -78.3950 82 -78.3950 83 -79.4800 84 -79.4800 85 -77.1855
86 -77.1855 87 -78.7722 88 -78.7722 89 -43.5123 90 -43.5123
91 -42.0467 92 -42.0467 93 -42.4265 94 -42.4265 95 -41.4520
96 -41.4520 97 -42.1522 98 -42.1522 99 -43.3760 100 -43.3760
101 -43.0681 102 -43.0681 103 -43.7685 104 -43.7685 105 -42.3157
106 -42.3157 107 -42.8011 108 -42.8011 109 -41.8082 110 -41.8082
111 -43.6579 112 -43.6579 113 -42.5297 114 -42.5297 115 -43.0781
116 -43.0781 117 -43.0453 118 -43.0453 119 -41.8122 120 -41.8122
121 -42.1092 122 -42.1092 123 -41.2711 124 -41.2711 125 -42.4171
126 -42.4171 127 -41.5644 128 -41.5644 129 -41.7705 130 -41.7705
131 -41.7841 132 -41.7841 133 -42.7802 134 -42.7802 135 -42.2418
136 -42.2418 137 -41.4995 138 -41.4995 139 -41.7224 140 -41.7224
141 -41.5934 142 -41.5934 143 -41.7086 144 -41.7086 145 -41.7040
146 -41.7040 147 -41.8901 148 -41.8901 149 -43.4885 150 -43.4885
151 -42.3161 152 -42.3161 153 -42.4609 154 -42.4609 155 -42.1243
156 -42.1243 157 -41.7348 158 -41.7348 159 -41.3939 160 -41.3939
161 -41.0539 162 -41.0539 163 -42.8972 164 -42.8972 165 -41.2396
166 -41.2396 167 -41.8683 168 -41.8683 169 -43.1699 170 -43.1699
171 -41.1297 172 -41.1297 173 -42.6609 174 -42.6609 175 -41.0246
176 -41.0246 177 -41.6891 178 -41.6891 179 -42.7022 180 -42.7022
181 -41.8284 182 -41.8284 183 -42.8358 184 -42.8358 185 -42.8893
186 -42.8893 187 -44.9113 188 -44.9113 189 -42.6347 190 -42.6347
191 -42.3162 192 -42.3162
E-fermi : -3.5010 XC(G=0): -3.5685 alpha+bet : -2.5444
Fermi energy: -3.5009795682
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.7669 2.00000
2 -27.7669 2.00000
3 -27.1252 2.00000
4 -27.1252 2.00000
5 -26.6142 2.00000
6 -26.6142 2.00000
7 -26.4837 2.00000
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9 -24.7324 2.00000
10 -24.7324 2.00000
11 -24.4557 2.00000
12 -24.4557 2.00000
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14 -24.4074 2.00000
15 -24.2044 2.00000
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19 -24.0556 2.00000
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21 -23.9360 2.00000
22 -23.9336 2.00000
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67 -22.4060 2.00000
68 -22.4060 2.00000
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149 -9.7870 2.00000
150 -9.7749 2.00000
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158 -9.5081 2.00000
159 -9.4750 2.00000
160 -9.4517 2.00000
161 -9.4142 2.00000
162 -9.3983 2.00000
163 -9.2916 2.00000
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165 -9.2644 2.00000
166 -9.2530 2.00000
167 -9.1603 2.00000
168 -9.1513 2.00000
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170 -9.0921 2.00000
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184 -8.3906 2.00000
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213 -7.1330 2.00000
214 -7.1277 2.00000
215 -7.0948 2.00000
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217 -6.9901 2.00000
218 -6.9881 2.00000
219 -6.9625 2.00000
220 -6.9600 2.00000
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225 -6.7192 2.00000
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236 -6.5151 2.00000
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238 -6.4608 2.00000
239 -6.4303 2.00000
240 -6.4225 2.00000
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243 -6.3347 2.00000
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248 -6.2303 2.00000
249 -6.2013 2.00000
250 -6.2000 2.00000
251 -6.1432 2.00000
252 -6.1318 2.00000
253 -6.1126 2.00000
254 -6.1120 2.00000
255 -6.0695 2.00000
256 -6.0672 2.00000
257 -6.0341 2.00000
258 -6.0234 2.00000
259 -5.9952 2.00000
260 -5.9860 2.00000
261 -5.9618 2.00000
262 -5.9501 2.00000
263 -5.9047 2.00000
264 -5.8977 2.00000
265 -5.8776 2.00000
266 -5.8733 2.00000
267 -5.7803 2.00000
268 -5.7780 2.00000
269 -5.7548 2.00000
270 -5.7537 2.00000
271 -5.7080 2.00000
272 -5.7069 2.00000
273 -5.6536 2.00000
274 -5.6524 2.00000
275 -5.6355 2.00000
276 -5.6352 2.00000
277 -5.5470 2.00000
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280 -5.4718 2.00000
281 -5.4012 2.00000
282 -5.3950 2.00000
283 -5.3723 2.00000
284 -5.3705 2.00000
285 -5.3429 2.00000
286 -5.3409 2.00000
287 -5.3213 2.00000
288 -5.3010 2.00000
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290 -5.2698 2.00000
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292 -5.1723 2.00000
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295 -5.0335 2.00000
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299 -4.8274 2.00000
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305 -4.4479 2.00000
306 -4.4470 2.00000
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310 -4.2747 2.00000
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313 -4.1625 2.00000
314 -4.1607 2.00000
315 -4.0858 2.00000
316 -4.0856 2.00000
317 -3.9665 2.00000
318 -3.9654 2.00000
319 -3.8169 2.00000
320 -3.8148 2.00000
321 -0.3427 0.00000
322 -0.2457 0.00000
323 0.2118 0.00000
324 0.5081 0.00000
325 0.9104 0.00000
326 0.9528 0.00000
327 1.0724 0.00000
328 1.2352 0.00000
329 1.4204 0.00000
330 1.4311 0.00000
331 1.5574 0.00000
332 1.6928 0.00000
333 1.6967 0.00000
334 1.8536 0.00000
335 1.9266 0.00000
336 2.0614 0.00000
337 2.1571 0.00000
338 2.2361 0.00000
339 2.2585 0.00000
340 2.3403 0.00000
341 2.3549 0.00000
342 2.3888 0.00000
343 2.4608 0.00000
344 2.4725 0.00000
345 2.5508 0.00000
346 2.5737 0.00000
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349 2.7241 0.00000
350 2.7539 0.00000
351 2.7568 0.00000
352 2.8332 0.00000
353 2.9101 0.00000
354 2.9641 0.00000
355 3.0132 0.00000
356 3.1130 0.00000
357 3.1558 0.00000
358 3.1919 0.00000
359 3.2461 0.00000
360 3.2930 0.00000
361 3.3277 0.00000
362 3.3629 0.00000
363 3.3873 0.00000
364 3.4279 0.00000
365 3.4592 0.00000
366 3.4786 0.00000
367 3.4995 0.00000
368 3.5554 0.00000
369 3.5602 0.00000
370 3.5985 0.00000
371 3.6402 0.00000
372 3.6675 0.00000
373 3.6930 0.00000
374 3.7104 0.00000
375 3.7128 0.00000
376 3.7791 0.00000
377 3.7985 0.00000
378 3.8043 0.00000
379 3.8631 0.00000
380 3.8732 0.00000
381 3.9109 0.00000
382 3.9204 0.00000
383 3.9546 0.00000
384 3.9767 0.00000
385 4.0195 0.00000
386 4.0459 0.00000
387 4.0549 0.00000
388 4.1004 0.00000
389 4.1300 0.00000
390 4.1466 0.00000
391 4.2112 0.00000
392 4.2210 0.00000
393 4.2472 0.00000
394 4.2614 0.00000
395 4.2859 0.00000
396 4.3002 0.00000
397 4.3165 0.00000
398 4.3370 0.00000
399 4.4008 0.00000
400 4.4331 0.00000
401 4.4513 0.00000
402 4.4751 0.00000
403 4.4762 0.00000
404 4.5118 0.00000
405 4.5311 0.00000
406 4.5357 0.00000
407 4.5469 0.00000
408 4.5861 0.00000
409 4.6105 0.00000
410 4.6303 0.00000
411 4.6312 0.00000
412 4.6593 0.00000
413 4.6706 0.00000
414 4.7009 0.00000
415 4.7055 0.00000
416 4.7523 0.00000
417 4.7683 0.00000
418 4.7782 0.00000
419 4.7795 0.00000
420 4.8367 0.00000
421 4.8450 0.00000
422 4.8813 0.00000
423 4.8965 0.00000
424 4.9109 0.00000
425 4.9463 0.00000
426 4.9691 0.00000
427 4.9785 0.00000
428 5.0228 0.00000
429 5.0499 0.00000
430 5.0575 0.00000
431 5.0657 0.00000
432 5.0901 0.00000
433 5.0956 0.00000
434 5.0994 0.00000
435 5.1303 0.00000
436 5.1566 0.00000
437 5.1890 0.00000
438 5.2200 0.00000
439 5.2203 0.00000
440 5.2440 0.00000
441 5.2517 0.00000
442 5.2519 0.00000
443 5.2607 0.00000
444 5.3163 0.00000
445 5.3254 0.00000
446 5.3592 0.00000
447 5.3617 0.00000
448 5.4078 0.00000
k-point 2 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -27.7658 2.00000
2 -27.7658 2.00000
3 -27.1220 2.00000
4 -27.1220 2.00000
5 -26.6125 2.00000
6 -26.6125 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102390
Edisp (eV): -9.53546
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 137330.73865139478.91687************ -0.00000 0.00000 -328.81727
Hartree147909.25071148719.65538************ 0.00000 -0.00000 44.15364
E(xc) -2945.49345 -2936.82256 -2940.99017 -0.00000 0.00000 -1.44991
Local ************************280232.18955 0.00000 0.00000 169.65486
n-local -1696.30045 -1691.29778 -1687.52592 -0.00000 -0.00000 -7.39158
augment 438.12225 413.06203 422.89634 0.00000 0.00000 7.66860
Kinetic 12466.41969 12090.16861 12229.81630 0.00000 0.00000 115.51585
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.60100 -12.74672 -10.09716 0.00000 0.00000 -0.32605
-------------------------------------------------------------------------------------
Total -9.39992 -6.72332 -7.83495 0.00000 0.00000 -0.99185
in kB -3.29018 -2.35331 -2.74241 0.00000 0.00000 -0.34717
external pressure = -2.80 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.540E+01 0.379E+02 -.159E+02 -.635E+01 -.434E+02 0.195E+02 0.977E+00 0.556E+01 -.373E+01 -.251E-05 -.385E-04 0.154E-04
0.540E+01 -.379E+02 -.159E+02 -.635E+01 0.434E+02 0.195E+02 0.977E+00 -.556E+01 -.373E+01 -.251E-05 0.385E-04 0.154E-04
0.195E+02 0.735E+02 -.146E+03 -.222E+02 -.808E+02 0.146E+03 0.275E+01 0.764E+01 -.965E-01 0.498E-04 -.172E-04 -.158E-04
0.195E+02 -.735E+02 -.146E+03 -.222E+02 0.808E+02 0.146E+03 0.275E+01 -.764E+01 -.965E-01 0.498E-04 0.172E-04 -.158E-04
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-.622E+01 -.574E+01 -.130E+03 0.629E+01 0.674E+01 0.136E+03 -.230E-01 -.901E+00 -.675E+01 0.116E-04 0.322E-05 0.885E-04
-.598E+01 0.176E+02 0.129E+03 0.767E+01 -.195E+02 -.137E+03 -.162E+01 0.188E+01 0.770E+01 0.235E-04 -.304E-05 -.457E-04
-.598E+01 -.176E+02 0.129E+03 0.767E+01 0.195E+02 -.137E+03 -.162E+01 -.188E+01 0.770E+01 0.235E-04 0.304E-05 -.457E-04
-.371E+02 -.107E+02 -.561E+02 0.411E+02 0.121E+02 0.482E+02 -.373E+01 -.128E+01 0.757E+01 0.130E-04 -.646E-05 0.115E-04
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0.328E+02 0.431E+02 -.122E+03 -.364E+02 -.498E+02 0.125E+03 0.366E+01 0.661E+01 -.248E+01 -.756E-06 -.347E-04 -.594E-05
0.328E+02 -.431E+02 -.122E+03 -.364E+02 0.498E+02 0.125E+03 0.366E+01 -.661E+01 -.248E+01 -.756E-06 0.347E-04 -.594E-05
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0.155E+02 -.313E+02 0.630E+02 -.180E+02 0.370E+02 -.602E+02 0.264E+01 -.571E+01 -.289E+01 0.655E-07 -.730E-05 0.289E-04
0.155E+02 0.313E+02 0.630E+02 -.180E+02 -.370E+02 -.602E+02 0.264E+01 0.571E+01 -.289E+01 0.655E-07 0.730E-05 0.289E-04
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0.655E+02 0.149E+02 -.196E+03 -.725E+02 -.158E+02 0.201E+03 0.704E+01 0.887E+00 -.433E+01 -.166E-04 -.302E-05 -.172E-03
0.655E+02 -.149E+02 -.196E+03 -.725E+02 0.158E+02 0.201E+03 0.704E+01 -.887E+00 -.433E+01 -.166E-04 0.302E-05 -.172E-03
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0.602E+01 0.102E+01 0.178E+03 -.559E+01 -.964E+00 -.177E+03 -.553E+00 -.107E+00 -.120E+01 0.119E-04 -.594E-05 0.148E-03
0.602E+01 -.102E+01 0.178E+03 -.559E+01 0.964E+00 -.177E+03 -.553E+00 0.107E+00 -.120E+01 0.119E-04 0.594E-05 0.148E-03
0.187E+02 -.298E+01 0.254E+03 -.177E+02 0.368E+01 -.254E+03 -.945E+00 -.549E+00 -.604E+00 0.591E-04 -.525E-05 0.922E-04
0.187E+02 0.298E+01 0.254E+03 -.177E+02 -.368E+01 -.254E+03 -.945E+00 0.549E+00 -.604E+00 0.591E-04 0.525E-05 0.922E-04
-.810E+01 -.194E+01 -.161E+02 0.832E+01 0.116E+01 0.171E+02 -.184E+00 0.763E+00 -.975E+00 0.184E-04 0.124E-04 -.333E-04
-.810E+01 0.194E+01 -.161E+02 0.832E+01 -.116E+01 0.171E+02 -.184E+00 -.763E+00 -.975E+00 0.184E-04 -.124E-04 -.333E-04
0.307E+01 -.750E+00 -.199E+03 -.295E+01 0.669E+00 0.199E+03 -.125E+00 0.563E-01 0.719E+00 -.331E-04 -.207E-05 -.178E-03
0.307E+01 0.750E+00 -.199E+03 -.295E+01 -.669E+00 0.199E+03 -.125E+00 -.563E-01 0.719E+00 -.331E-04 0.207E-05 -.178E-03
-----------------------------------------------------------------------------------------------
0.567E+02 0.136E-09 0.310E+02 0.401E-12 -.280E-12 0.122E-11 -.567E+02 0.000E+00 -.310E+02 -.474E-03 0.814E-13 -.484E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.11934 4.98090 4.10552 0.268892 0.030934 0.019746
21.91979 2.22957 4.10552 0.268892 -0.030934 0.019746
1.37805 1.39232 4.35216 -0.059465 0.071326 0.197446
15.17850 5.81815 4.35216 -0.059465 -0.071326 0.197446
10.93179 1.37437 8.55470 0.347721 0.006205 -0.091499
24.73224 5.83610 8.55470 0.347721 -0.006205 -0.091499
3.82392 4.99918 8.59859 -0.140435 -0.242945 0.399968
17.62437 2.21129 8.59859 -0.140435 0.242945 0.399968
2.11563 2.51030 5.06562 -0.149221 -0.052270 -0.068881
15.91608 4.70017 5.06562 -0.149221 0.052270 -0.068881
7.32021 5.03363 5.33102 0.017129 0.093144 0.059017
21.12066 2.17684 5.33102 0.017129 -0.093144 0.059017
9.57198 5.18064 4.27647 -0.312339 0.089353 0.013008
23.37243 2.02983 4.27647 -0.312339 -0.089353 0.013008
7.84666 3.70384 3.36656 0.031833 0.081281 -0.081393
21.64711 3.50663 3.36656 0.031833 -0.081281 -0.081393
26.16182 6.95951 3.19357 0.191518 0.100552 -0.048667
12.36137 0.25096 3.19357 0.191518 -0.100552 -0.048667
0.97720 3.34208 7.50773 0.055452 -0.136318 -0.056081
14.77765 3.86839 7.50773 0.055452 0.136318 -0.056081
26.93159 4.16510 3.37917 -0.214812 -0.244632 0.006577
13.13114 3.04537 3.37917 -0.214812 0.244632 0.006577
10.37315 2.51795 2.81887 0.102404 -0.310248 -0.029941
24.17360 4.69252 2.81887 0.102404 0.310248 -0.029941
4.69451 2.75266 5.90152 0.057412 0.380505 0.227821
18.49496 4.45781 5.90152 0.057412 -0.380505 0.227821
4.93297 3.17710 3.35252 0.220145 0.080065 0.514666
18.73342 4.03337 3.35252 0.220145 -0.080065 0.514666
2.24901 5.04385 4.11236 -0.282579 -0.050277 0.305350
16.04946 2.16662 4.11236 -0.282579 0.050277 0.305350
4.55947 6.03045 9.34149 -0.088580 -0.055161 -0.043370
18.35992 1.18002 9.34149 -0.088580 0.055161 -0.043370
7.69755 6.19139 3.19544 -0.378097 -0.105905 0.076335
21.49800 1.01908 3.19544 -0.378097 0.105905 0.076335
10.13708 2.43688 7.86623 -0.091997 -0.000030 0.026243
23.93753 4.77359 7.86623 -0.091997 0.000030 0.026243
1.89123 1.17069 3.00833 -0.000751 0.003266 -0.043793
15.69168 6.03978 3.00833 -0.000751 -0.003266 -0.043793
10.61157 1.22898 9.95969 0.009128 -0.066055 0.074265
24.41202 5.98149 9.95969 0.009128 0.066055 0.074265
4.36696 4.93539 7.17657 0.052746 -0.103754 -0.150805
18.16741 2.27508 7.17657 0.052746 0.103754 -0.150805
27.51039 1.78488 4.35624 0.036712 -0.087148 -0.039079
13.70994 5.42559 4.35624 0.036712 0.087148 -0.039079
12.42015 1.76027 8.39369 -0.259858 -0.017694 0.048113
26.22060 5.45020 8.39369 -0.259858 0.017694 0.048113
2.35996 5.33745 8.53969 0.209697 -0.007994 -0.063386
16.16041 1.87302 8.53969 0.209697 0.007994 -0.063386
1.49855 0.14443 5.19160 0.041174 0.006497 -0.082299
15.29900 7.06604 5.19160 0.041174 -0.006497 -0.082299
10.74008 0.08816 7.78927 -0.054644 0.070954 -0.050149
24.54053 7.12231 7.78927 -0.054644 -0.070954 -0.050149
3.94497 3.63308 9.19123 0.012979 0.281570 -0.138098
17.74542 3.57739 9.19123 0.012979 -0.281570 -0.138098
11.13103 3.41945 5.57604 -0.106223 0.229493 -0.223765
24.93148 3.79102 5.57604 -0.106223 -0.229493 -0.223765
1.83167 0.59620 7.88890 0.007466 0.120442 -0.085620
15.63212 6.61427 7.88890 0.007466 -0.120442 -0.085620
10.28750 0.59727 5.17989 0.009682 -0.189566 -0.059572
24.08795 6.61320 5.17989 0.009682 0.189566 -0.059572
12.77378 4.13056 9.59953 -0.055809 -0.091252 0.072485
26.57423 3.07991 9.59953 -0.055809 0.091252 0.072485
26.95743 5.74501 5.83906 -0.035919 -0.065697 0.033275
13.15698 1.46546 5.83906 -0.035919 0.065697 0.033275
12.89485 5.89962 7.25402 0.052328 0.085517 0.076863
26.69530 1.31085 7.25402 0.052328 -0.085517 0.076863
1.79815 2.45753 10.21686 -0.162984 -0.240401 0.240271
15.59860 4.75294 10.21686 -0.162984 0.240401 0.240271
5.23119 6.27521 3.00172 -0.118092 0.008747 0.188340
19.03164 0.93526 3.00172 -0.118092 -0.008747 0.188340
7.34283 6.67163 9.94873 -0.040714 -0.021683 0.015577
21.14328 0.53884 9.94873 -0.040714 0.021683 0.015577
7.51063 2.77311 7.16029 -0.042107 -0.122152 0.027761
21.31108 4.43736 7.16029 -0.042107 0.122152 0.027761
7.44123 7.18068 7.37465 -0.032797 0.013735 0.059633
21.24168 0.02979 7.37465 -0.032797 -0.013735 0.059633
4.75467 7.18505 5.88515 0.011656 -0.230045 0.022534
18.55512 0.02542 5.88515 0.011656 0.230045 0.022534
6.98299 3.48270 10.33212 -0.170187 -0.320851 0.451863
20.78344 3.72777 10.33212 -0.170187 0.320851 0.451863
5.19340 1.38694 8.46495 0.028665 -0.045234 -0.054744
18.99385 5.82353 8.46495 0.028665 0.045234 -0.054744
6.85490 1.37026 4.62850 0.093295 -0.067662 0.007455
20.65535 5.84021 4.62850 0.093295 0.067662 0.007455
9.28261 4.95101 8.39002 -0.123896 0.035862 -0.060592
23.08306 2.25946 8.39002 -0.123896 -0.035862 -0.060592
13.49804 7.00761 9.93366 -0.104944 0.047097 -0.107418
27.29849 0.20286 9.93366 -0.104944 -0.047097 -0.107418
26.86546 6.70543 2.56840 -0.036407 -0.010552 0.065738
13.06501 0.50504 2.56840 -0.036407 0.010552 0.065738
1.41331 3.05062 6.67300 -0.081065 0.079227 0.070412
15.21376 4.15985 6.67300 -0.081065 -0.079227 0.070412
26.55287 0.55763 3.65627 -0.071193 -0.160182 -0.065490
12.75242 6.65284 3.65627 -0.071193 0.160182 -0.065490
1.49594 4.12089 7.86290 -0.028611 0.045123 0.026219
15.29639 3.08958 7.86290 -0.028611 -0.045123 0.026219
27.15939 3.30808 3.87412 0.043242 0.159332 -0.184412
13.35894 3.90239 3.87412 0.043242 -0.159332 -0.184412
26.47633 3.83640 2.58328 0.016608 0.001836 -0.023172
12.67588 3.37407 2.58328 0.016608 -0.001836 -0.023172
9.53697 2.96697 3.09502 -0.050908 0.079053 -0.098071
23.33742 4.24350 3.09502 -0.050908 -0.079053 -0.098071
23.89376 5.38925 2.19724 0.062511 -0.043690 0.131334
10.09331 1.82122 2.19724 0.062511 0.043690 0.131334
26.69208 1.72168 6.37318 -0.070255 0.102404 -0.069743
12.89163 5.48879 6.37318 -0.070255 -0.102404 -0.069743
3.76458 2.40999 5.85505 0.025441 -0.145776 -0.086038
17.56503 4.80048 5.85505 0.025441 0.145776 -0.086038
4.61426 3.61249 6.49371 0.015109 -0.092133 -0.283303
18.41471 3.59798 6.49371 0.015109 0.092133 -0.283303
5.88641 3.26479 3.10867 0.006078 -0.083888 0.130328
19.68686 3.94568 3.10867 0.006078 0.083888 0.130328
4.93023 2.91370 4.37237 0.075024 -0.056046 -0.417608
18.73068 4.29677 4.37237 0.075024 0.056046 -0.417608
1.87631 4.21226 4.52489 0.126211 0.103632 -0.091784
15.67676 2.99821 4.52489 0.126211 -0.103632 -0.091784
7.36851 2.15855 4.33629 0.053694 -0.022134 0.043663
21.16896 5.05192 4.33629 0.053694 0.022134 0.043663
10.71715 3.18488 6.45188 0.081722 -0.090886 0.113679
24.51760 4.02559 6.45188 0.081722 0.090886 0.113679
10.56634 4.12347 5.16104 0.082042 -0.193375 0.156378
24.36679 3.08700 5.16104 0.082042 0.193375 0.156378
2.02402 6.87105 8.19143 0.021670 0.015834 0.104674
15.82447 0.33942 8.19143 0.021670 -0.015834 0.104674
10.07937 6.94474 4.75277 0.027222 0.043038 0.068117
23.87982 0.26573 4.75277 0.027222 -0.043038 0.068117
12.68012 3.24739 9.12380 -0.041410 0.068885 -0.013051
26.48057 3.96308 9.12380 -0.041410 -0.068885 -0.013051
1.78677 0.52222 6.90428 -0.037057 -0.037443 0.144880
15.58722 6.68825 6.90428 -0.037057 0.037443 0.144880
10.36220 0.39513 6.16178 -0.032704 0.067261 -0.024414
24.16265 6.81534 6.16178 -0.032704 -0.067261 -0.024414
12.65034 3.92716 10.54154 0.077418 0.016156 -0.095049
26.45079 3.28331 10.54154 0.077418 -0.016156 -0.095049
-0.05497 6.52920 5.81872 0.046166 0.005062 -0.033343
13.74548 0.68127 5.81872 0.046166 -0.005062 -0.033343
12.03965 6.39661 7.40871 0.054479 -0.064904 -0.007431
25.84010 0.81386 7.40871 0.054479 0.064904 -0.007431
2.60433 2.91807 9.84945 0.150718 0.163631 -0.023197
16.40478 4.29240 9.84945 0.150718 -0.163631 -0.023197
12.93626 1.64388 6.80168 0.032416 -0.025466 -0.008357
26.73671 5.56659 6.80168 0.032416 0.025466 -0.008357
6.58398 6.24054 3.09124 -0.041001 -0.144201 -0.108756
20.38443 0.96993 3.09124 -0.041001 0.144201 -0.108756
6.51609 6.14679 10.03001 0.002607 0.005705 0.003987
20.31654 1.06368 10.03001 0.002607 -0.005705 0.003987
8.42316 2.51190 7.45792 0.011605 -0.004938 0.021388
22.22361 4.69857 7.45792 0.011605 0.004938 0.021388
4.90864 -0.06249 2.72815 0.024053 0.143788 -0.063891
18.70909 0.06249 2.72815 0.024053 -0.143788 -0.063891
7.26366 0.19760 10.57653 0.025566 -0.003002 -0.013786
21.06411 7.01287 10.57653 0.025566 0.003002 -0.013786
7.59824 3.65955 6.76764 -0.026155 0.250824 -0.063929
21.39869 3.55092 6.76764 -0.026155 -0.250824 -0.063929
7.68391 6.33718 6.95359 0.020634 -0.038728 0.018558
21.48436 0.87329 6.95359 0.020634 0.038728 0.018558
4.61475 6.33167 6.42027 0.049419 0.157813 -0.185454
18.41520 0.87880 6.42027 0.049419 -0.157813 -0.185454
6.66482 2.55881 10.32039 -0.059425 0.321256 -0.166605
20.46527 4.65166 10.32039 -0.059425 -0.321256 -0.166605
7.43952 7.02723 8.37801 0.037965 -0.071936 -0.072511
21.23997 0.18324 8.37801 0.037965 0.071936 -0.072511
4.94806 6.92989 4.96018 0.094960 -0.027295 0.043706
18.74851 0.28058 4.96018 0.094960 0.027295 0.043706
7.39795 3.59750 9.46605 0.280530 0.133592 -0.349456
21.19840 3.61297 9.46605 0.280530 -0.133592 -0.349456
4.71905 0.57889 8.77330 0.080007 -0.077293 0.046263
18.51950 6.63158 8.77330 0.080007 0.077293 0.046263
7.32370 0.58276 4.27933 0.115535 0.038447 0.022212
21.12415 6.62771 4.27933 0.115535 -0.038447 0.022212
9.87836 4.22766 8.66101 -0.045531 -0.052349 -0.122861
23.67881 2.98281 8.66101 -0.045531 0.052349 -0.122861
1.86134 5.87468 4.54573 0.111104 0.038898 -0.092960
15.66179 1.33579 4.54573 0.111104 -0.038898 -0.092960
9.75450 5.78341 8.59190 -0.078160 0.013652 -0.102525
23.55495 1.42706 8.59190 -0.078160 -0.013652 -0.102525
4.66319 2.19559 8.68845 0.012381 0.076588 0.122003
18.46364 5.01488 8.68845 0.012381 -0.076588 0.122003
12.66510 6.90543 10.43263 0.048406 -0.040270 -0.028548
26.46555 0.30504 10.43263 0.048406 0.040270 -0.028548
13.28232 0.58447 9.34723 0.065697 -0.067591 0.079287
27.08277 6.62600 9.34723 0.065697 0.067591 0.079287
15.88913 5.23837 11.00881 -0.093418 -0.025442 -0.237257
2.08868 1.97210 11.00881 -0.093418 0.025442 -0.237257
11.75475 1.85567 4.42355 -0.123097 -0.070090 0.163253
25.55520 5.35480 4.42355 -0.123097 0.070090 0.163253
4.01536 4.88270 3.43624 0.083942 0.215678 -0.046421
17.81581 2.32777 3.43624 0.083942 -0.215678 -0.046421
6.13573 1.32777 6.65234 0.018993 -0.018683 0.082793
19.93618 5.88270 6.65234 0.018993 0.018683 0.082793
14.21300 5.40043 8.77626 0.003639 -0.022532 -0.064907
0.41255 1.81004 8.77626 0.003639 0.022532 -0.064907
-----------------------------------------------------------------------------------
total drift: -0.001061 0.000000 0.000648
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1009.5735906819 eV
energy without entropy= -1009.5735906819 energy(sigma->0) = -1009.57359068
d Force = 0.1373927E-01[-0.480E-04, 0.275E-01] d Energy = 0.1380273E-01-0.635E-04
d Force =-0.1691777E+02[-0.166E+02,-0.172E+02] d Ewald =-0.1691723E+02-0.547E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.3648982E-01 (-0.8458691E+01)
number of electron 640.0000023 magnetization
augmentation part 48.6443353 magnetization
free energy = -0.100000163577E+04 energy without entropy= -0.100000163577E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1572435E+00 (-0.1739190E+00)
number of electron 640.0000023 magnetization
augmentation part 48.6580392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9483
0.9483
free energy = -0.100015887925E+04 energy without entropy= -0.100015887925E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.1127070E-01 (-0.2768786E-02)
number of electron 640.0000023 magnetization
augmentation part 48.6492172 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4520
1.0238 1.8802
free energy = -0.100014760855E+04 energy without entropy= -0.100014760855E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.3417854E-02 (-0.2295538E-02)
number of electron 640.0000023 magnetization
augmentation part 48.6484420 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3833
2.1659 0.9920 0.9920
free energy = -0.100014419070E+04 energy without entropy= -0.100014419070E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1163258E-03 (-0.4388219E-03)
number of electron 640.0000023 magnetization
augmentation part 48.6486611 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3437
2.3839 1.0895 1.0895 0.8119
free energy = -0.100014430702E+04 energy without entropy= -0.100014430702E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1271224E-03 (-0.8342913E-04)
number of electron 640.0000023 magnetization
augmentation part 48.6481144 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3162
2.3983 1.0693 1.0693 1.0220 1.0220
free energy = -0.100014443415E+04 energy without entropy= -0.100014443415E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.7783917E-04 (-0.6973345E-05)
number of electron 640.0000023 magnetization
augmentation part 48.6486559 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3959
2.5979 1.7916 1.0300 1.0300 1.0938 0.8322
free energy = -0.100014451199E+04 energy without entropy= -0.100014451199E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1390651E-03 (-0.5389212E-05)
number of electron 640.0000023 magnetization
augmentation part 48.6485391 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3569
2.5736 1.9232 1.0054 1.0054 1.1207 0.9349 0.9349
free energy = -0.100014465105E+04 energy without entropy= -0.100014465105E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.6271951E-04 (-0.1495999E-05)
number of electron 640.0000023 magnetization
augmentation part 48.6485878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3325
2.5434 2.1152 1.0434 1.0434 1.1353 1.1353 0.8590 0.7851
free energy = -0.100014471377E+04 energy without entropy= -0.100014471377E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.6922541E-04 (-0.5547007E-06)
number of electron 640.0000023 magnetization
augmentation part 48.6486121 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4017
2.5224 2.4211 1.7013 0.9995 0.9995 1.2504 1.0010 0.8725 0.8481
free energy = -0.100014478300E+04 energy without entropy= -0.100014478300E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.7949249E-04 (-0.5637118E-06)
number of electron 640.0000023 magnetization
augmentation part 48.6486202 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5114
3.5866 2.5534 1.7864 1.0329 1.0329 1.2794 1.0699 1.0699 0.8511 0.8511
free energy = -0.100014486249E+04 energy without entropy= -0.100014486249E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.5468588E-04 (-0.6045425E-06)
number of electron 640.0000023 magnetization
augmentation part 48.6486215 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5274
4.1129 2.5526 1.6074 1.6074 1.0292 1.0292 1.0545 1.0545 1.0618 0.8458
0.8458
free energy = -0.100014491717E+04 energy without entropy= -0.100014491717E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.2320732E-04 (-0.1866346E-06)
number of electron 640.0000023 magnetization
augmentation part 48.6486393 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5145
4.4558 2.5779 1.8689 1.2738 1.2738 0.9987 0.9987 1.0636 1.0636 0.9208
0.9208 0.7579
free energy = -0.100014494038E+04 energy without entropy= -0.100014494038E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.9304902E-05 ( 0.6305956E-07)
number of electron 640.0000023 magnetization
augmentation part 48.6486393 magnetization
free energy = -0.100014494969E+04 energy without entropy= -0.100014494969E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
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161 -41.0742 162 -41.0742 163 -42.8335 164 -42.8335 165 -41.1615
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186 -42.9145 187 -44.9115 188 -44.9115 189 -42.6449 190 -42.6449
191 -42.3402 192 -42.3402
E-fermi : -3.6205 XC(G=0): -3.5692 alpha+bet : -2.5444
Fermi energy: -3.6204630548
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102340
Edisp (eV): -9.55584
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 137392.05042139557.51519************ 0.00000 -0.00000 -299.53971
Hartree147944.34851148775.43714************ -0.00000 -0.00000 47.85722
E(xc) -2945.79568 -2937.18019 -2941.51791 0.00000 -0.00000 -1.38318
Local ************************280329.45132 -0.00000 -0.00000 144.39368
n-local -1696.12023 -1692.02026 -1689.44803 -0.00000 -0.00000 -7.21333
augment 438.02986 412.92083 423.48950 0.00000 -0.00000 7.26704
Kinetic 12463.67442 12088.71235 12240.47740 0.00000 0.00000 109.45846
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.60320 -12.73907 -10.12698 0.00000 0.00000 -0.32123
-------------------------------------------------------------------------------------
Total -9.26760 -3.59096 -6.61417 0.00000 0.00000 0.51895
in kB -3.24387 -1.25692 -2.31511 0.00000 0.00000 0.18164
external pressure = -2.27 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.312E+01 -.706E+00 -.200E+03 -.298E+01 0.621E+00 0.199E+03 -.149E+00 0.607E-01 0.759E+00 0.262E-04 0.116E-04 -.216E-03
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-----------------------------------------------------------------------------------------------
0.602E+02 0.186E-09 0.266E+02 0.196E-12 0.170E-12 -.364E-11 -.602E+02 0.000E+00 -.266E+02 -.114E-02 0.170E-12 -.135E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.11689 4.98084 4.09910 -0.105497 0.188676 0.059817
21.91734 2.22963 4.09910 -0.105497 -0.188676 0.059817
1.37124 1.39250 4.35648 0.075004 -0.077736 0.106820
15.17169 5.81797 4.35648 0.075004 0.077736 0.106820
10.93993 1.37279 8.55504 0.156842 0.007443 -0.149759
24.74038 5.83768 8.55504 0.156842 -0.007443 -0.149759
3.82506 4.99575 8.59887 -0.211161 -0.015354 -0.064584
17.62551 2.21472 8.59887 -0.211161 0.015354 -0.064584
2.10765 2.50577 5.07053 -0.077049 0.050445 -0.034059
15.90810 4.70470 5.07053 -0.077049 -0.050445 -0.034059
7.29218 5.03976 5.31305 0.230247 0.017704 -0.066586
21.09263 2.17071 5.31305 0.230247 -0.017704 -0.066586
9.56563 5.18196 4.28052 -0.266103 0.027997 0.043330
23.36608 2.02851 4.28052 -0.266103 -0.027997 0.043330
7.84505 3.70436 3.35409 0.083480 0.135230 -0.028105
21.64550 3.50611 3.35409 0.083480 -0.135230 -0.028105
26.16692 6.95686 3.19176 0.094162 -0.055088 -0.104061
12.36647 0.25361 3.19176 0.094162 0.055088 -0.104061
0.97856 3.33862 7.50574 -0.032592 -0.049334 0.127268
14.77901 3.87185 7.50574 -0.032592 0.049334 0.127268
26.92336 4.15966 3.37077 -0.229356 -0.058605 -0.020871
13.12291 3.05081 3.37077 -0.229356 0.058605 -0.020871
10.37612 2.51082 2.81147 0.022475 -0.007710 0.215051
24.17657 4.69965 2.81147 0.022475 0.007710 0.215051
4.69387 2.74558 5.92537 0.048353 0.189379 0.029798
18.49432 4.46489 5.92537 0.048353 -0.189379 0.029798
4.95151 3.18217 3.36701 0.374036 0.152701 0.267285
18.75196 4.02830 3.36701 0.374036 -0.152701 0.267285
2.23739 5.04535 4.10476 -0.201437 0.126062 0.335791
16.03784 2.16512 4.10476 -0.201437 -0.126062 0.335791
4.55813 6.02577 9.33937 -0.019305 0.046708 0.063758
18.35858 1.18470 9.33937 -0.019305 -0.046708 0.063758
7.70025 6.19754 3.18884 -0.297501 -0.176040 0.033981
21.50070 1.01293 3.18884 -0.297501 0.176040 0.033981
10.13840 2.43402 7.87098 -0.091321 0.056610 0.036301
23.93885 4.77645 7.87098 -0.091321 -0.056610 0.036301
1.88749 1.16524 3.01411 0.021063 0.014728 -0.039947
15.68794 6.04523 3.01411 0.021063 -0.014728 -0.039947
10.62307 1.22059 9.95997 0.017585 -0.061655 0.097499
24.42352 5.98988 9.95997 0.017585 0.061655 0.097499
4.37086 4.93392 7.17314 0.012789 -0.090642 0.020468
18.17131 2.27655 7.17314 0.012789 0.090642 0.020468
27.50891 1.78227 4.35214 -0.123106 -0.018859 -0.010809
13.70846 5.42820 4.35214 -0.123106 0.018859 -0.010809
12.42029 1.76211 8.38830 -0.103006 0.029120 0.070580
26.22074 5.44836 8.38830 -0.103006 -0.029120 0.070580
2.36140 5.33625 8.52745 0.197413 -0.003409 0.000902
16.16185 1.87422 8.52745 0.197413 0.003409 0.000902
1.49102 0.14482 5.19774 0.033693 -0.035137 -0.062842
15.29147 7.06565 5.19774 0.033693 0.035137 -0.062842
10.74428 0.09288 7.78373 -0.059473 -0.022264 -0.055866
24.54473 7.11759 7.78373 -0.059473 0.022264 -0.055866
3.94127 3.63614 9.18791 0.048055 -0.019982 0.004222
17.74172 3.57433 9.18791 0.048055 0.019982 0.004222
11.13240 3.42399 5.57834 0.058354 -0.066729 -0.017224
24.93285 3.78648 5.57834 0.058354 0.066729 -0.017224
1.83685 0.60032 7.89200 -0.006621 0.127600 0.059753
15.63730 6.61015 7.89200 -0.006621 -0.127600 0.059753
10.28648 0.59275 5.17444 0.050241 -0.007458 -0.059633
24.08693 6.61772 5.17444 0.050241 0.007458 -0.059633
12.76825 4.13068 9.59879 -0.031055 -0.052643 -0.028238
26.56870 3.07979 9.59879 -0.031055 0.052643 -0.028238
26.95806 5.74385 5.83823 -0.019258 -0.047055 -0.012230
13.15761 1.46662 5.83823 -0.019258 0.047055 -0.012230
12.89854 5.90513 7.25141 0.149816 -0.028193 -0.035466
26.69899 1.30534 7.25141 0.149816 0.028193 -0.035466
1.79464 2.46313 10.22449 -0.092703 0.026327 -0.131895
15.59509 4.74734 10.22449 -0.092703 -0.026327 -0.131895
5.23576 6.27093 3.03377 -0.151602 0.300459 0.022541
19.03621 0.93954 3.03377 -0.151602 -0.300459 0.022541
7.34792 6.67169 9.95499 -0.046977 -0.210216 -0.121240
21.14837 0.53878 9.95499 -0.046977 0.210216 -0.121240
7.51317 2.77193 7.14969 -0.034874 0.054256 -0.027505
21.31362 4.43854 7.14969 -0.034874 -0.054256 -0.027505
7.44422 7.18138 7.38099 -0.033811 -0.008037 0.033164
21.24467 0.02909 7.38099 -0.033811 0.008037 0.033164
4.75446 7.18136 5.88077 0.073010 -0.109708 -0.114138
18.55491 0.02911 5.88077 0.073010 0.109708 -0.114138
6.98181 3.48015 10.34799 -0.008631 -0.343824 0.018230
20.78226 3.73032 10.34799 -0.008631 0.343824 0.018230
5.19715 1.38374 8.47266 0.018290 0.082578 -0.033862
18.99760 5.82673 8.47266 0.018290 -0.082578 -0.033862
6.85823 1.36956 4.62553 -0.008838 0.016662 0.103608
20.65868 5.84091 4.62553 -0.008838 -0.016662 0.103608
9.27582 4.94893 8.36211 -0.077281 -0.013146 -0.017290
23.07627 2.26154 8.36211 -0.077281 0.013146 -0.017290
13.49130 7.00562 9.93235 -0.063452 -0.018547 -0.067377
27.29175 0.20485 9.93235 -0.063452 0.018547 -0.067377
26.87732 6.69758 2.57746 -0.016687 -0.027394 0.037141
13.07687 0.51289 2.57746 -0.016687 0.027394 0.037141
1.40651 3.04545 6.67199 0.015505 0.045801 -0.075746
15.20696 4.16502 6.67199 0.015505 -0.045801 -0.075746
26.55182 0.55291 3.65078 -0.008162 -0.012023 0.022588
12.75137 6.65756 3.65078 -0.008162 0.012023 0.022588
1.49548 4.12174 7.85826 -0.033493 0.007612 -0.005571
15.29593 3.08873 7.85826 -0.033493 -0.007612 -0.005571
27.16197 3.30987 3.86093 0.059085 0.016716 -0.104596
13.36152 3.90060 3.86093 0.059085 -0.016716 -0.104596
26.45760 3.83243 2.58175 -0.005948 -0.019683 -0.063213
12.65715 3.37804 2.58175 -0.005948 0.019683 -0.063213
9.54216 2.97534 3.08339 0.090240 -0.019711 -0.149046
23.34261 4.23513 3.08339 0.090240 0.019711 -0.149046
23.88814 5.40485 2.21251 -0.015227 0.158012 -0.050455
10.08769 1.80562 2.21251 -0.015227 -0.158012 -0.050455
26.69070 1.73520 6.37721 -0.077283 0.050856 0.024801
12.89025 5.47527 6.37721 -0.077283 -0.050856 0.024801
3.76736 2.39965 5.86853 -0.001579 -0.156305 -0.069528
17.56781 4.81082 5.86853 -0.001579 0.156305 -0.069528
4.60495 3.60809 6.49704 0.036084 0.055963 -0.134622
18.40540 3.60238 6.49704 0.036084 -0.055963 -0.134622
5.91378 3.28704 3.13987 -0.176983 -0.116369 0.162691
19.71423 3.92343 3.13987 -0.176983 0.116369 0.162691
4.93592 2.89876 4.36739 0.098457 -0.064955 -0.243758
18.73637 4.31171 4.36739 0.098457 0.064955 -0.243758
1.87110 4.21941 4.52794 0.095537 0.036043 -0.079187
15.67155 2.99106 4.52794 0.095537 -0.036043 -0.079187
7.37315 2.15631 4.33760 0.079336 0.026581 0.036213
21.17360 5.05416 4.33760 0.079336 -0.026581 0.036213
10.72292 3.18123 6.45728 0.086246 -0.042235 0.035868
24.52337 4.02924 6.45728 0.086246 0.042235 0.035868
10.56560 4.11447 5.16308 -0.101167 0.041559 0.061269
24.36605 3.09600 5.16308 -0.101167 -0.041559 0.061269
2.02638 6.87379 8.19317 0.028073 0.018055 0.083695
15.82683 0.33668 8.19317 0.028073 -0.018055 0.083695
10.08367 6.94209 4.74881 -0.008860 -0.076646 0.028696
23.88412 0.26838 4.74881 -0.008860 0.076646 0.028696
12.67489 3.24816 9.12350 -0.033334 0.060601 -0.031124
26.47534 3.96231 9.12350 -0.033334 -0.060601 -0.031124
1.77769 0.52687 6.91077 -0.022799 -0.060320 0.015615
15.57814 6.68360 6.91077 -0.022799 0.060320 0.015615
10.36023 0.39862 6.15623 -0.032355 0.026714 0.032961
24.16068 6.81185 6.15623 -0.032355 -0.026714 0.032961
12.65254 3.92528 10.53906 0.065165 0.000389 0.021063
26.45299 3.28519 10.53906 0.065165 -0.000389 0.021063
-0.05896 6.53290 5.81714 0.035416 -0.025799 -0.028533
13.74149 0.67757 5.81714 0.035416 0.025799 -0.028533
12.04102 6.39285 7.40534 -0.027755 -0.008570 0.010179
25.84147 0.81762 7.40534 -0.027755 0.008570 0.010179
2.60306 2.92539 9.84909 -0.024195 0.065019 0.053240
16.40351 4.28508 9.84909 -0.024195 -0.065019 0.053240
12.93744 1.64763 6.79920 0.033226 -0.033307 0.022473
26.73789 5.56284 6.79920 0.033226 0.033307 0.022473
6.58684 6.24546 3.08201 -0.000405 -0.167030 -0.018992
20.38729 0.96501 3.08201 -0.000405 0.167030 -0.018992
6.51750 6.15105 10.03171 0.024320 0.019018 0.008797
20.31795 1.05942 10.03171 0.024320 -0.019018 0.008797
8.42203 2.51353 7.45783 0.036984 -0.022311 0.022322
22.22248 4.69694 7.45783 0.036984 0.022311 0.022322
4.90347 -0.07565 2.73221 0.089280 0.004521 -0.009014
18.70392 0.07565 2.73221 0.089280 -0.004521 -0.009014
7.26822 0.19918 10.57451 0.008862 0.161312 0.123166
21.06867 7.01129 10.57451 0.008862 -0.161312 0.123166
7.60079 3.66910 6.77291 -0.057588 0.081171 0.001728
21.40124 3.54137 6.77291 -0.057588 -0.081171 0.001728
7.68401 6.33806 6.95733 0.013926 -0.021536 0.009079
21.48446 0.87241 6.95733 0.013926 0.021536 0.009079
4.61948 6.32997 6.41259 0.026689 0.049928 -0.105258
18.41993 0.88050 6.41259 0.026689 -0.049928 -0.105258
6.64436 2.56272 10.29702 -0.045053 0.366951 -0.133623
20.44481 4.64775 10.29702 -0.045053 -0.366951 -0.133623
7.44849 7.02172 8.38321 0.014576 -0.036331 -0.073814
21.24894 0.18875 8.38321 0.014576 0.036331 -0.073814
4.96691 6.92842 4.95689 0.073134 -0.022515 0.115229
18.76736 0.28205 4.95689 0.073134 0.022515 0.115229
7.41205 3.61123 9.48168 0.104609 0.107019 0.035155
21.21250 3.59924 9.48168 0.104609 -0.107019 0.035155
4.71991 0.57642 8.77538 0.051824 -0.097696 0.065712
18.52036 6.63405 8.77538 0.051824 0.097696 0.065712
7.32985 0.58649 4.28035 0.178179 -0.113569 -0.037594
21.13030 6.62398 4.28035 0.178179 0.113569 -0.037594
9.86906 4.22810 8.65196 -0.093436 0.001823 -0.156590
23.66951 2.98237 8.65196 -0.093436 -0.001823 -0.156590
1.86116 5.88038 4.55212 0.146032 -0.055349 -0.170076
15.66161 1.33009 4.55212 0.146032 0.055349 -0.170076
9.73459 5.78425 8.58221 -0.072003 0.007761 -0.109570
23.53504 1.42622 8.58221 -0.072003 -0.007761 -0.109570
4.66613 2.19622 8.68988 0.043037 -0.027210 0.102209
18.46658 5.01425 8.68988 0.043037 0.027210 0.102209
12.65075 6.90523 10.41828 0.031948 -0.048146 -0.008095
26.45120 0.30524 10.41828 0.031948 0.048146 -0.008095
13.28729 0.58403 9.34948 0.060757 -0.006248 0.024599
27.08774 6.62644 9.34948 0.060757 0.006248 0.024599
15.89591 5.24782 10.99470 0.003858 0.149938 0.048847
2.09546 1.96265 10.99470 0.003858 -0.149938 0.048847
11.75438 1.85665 4.42795 -0.103134 -0.072654 0.109883
25.55483 5.35382 4.42795 -0.103134 0.072654 0.109883
4.02376 4.88619 3.45308 -0.087230 0.078834 0.058709
17.82421 2.32428 3.45308 -0.087230 -0.078834 0.058709
6.13182 1.32921 6.65463 0.047410 -0.050042 0.084648
19.93227 5.88126 6.65463 0.047410 0.050042 0.084648
14.21398 5.39850 8.77616 -0.006015 -0.021687 -0.047150
0.41353 1.81197 8.77616 -0.006015 0.021687 -0.047150
-----------------------------------------------------------------------------------
total drift: -0.000021 0.000000 -0.004044
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1009.7007907431 eV
energy without entropy= -1009.7007907431 energy(sigma->0) = -1009.70079074
d Force = 0.1269122E+00[ 0.684E-01, 0.185E+00] d Energy = 0.1272001E+00-0.288E-03
d Force =-0.6709972E+02[-0.657E+02,-0.685E+02] d Ewald =-0.6709878E+02-0.940E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.127200 1 .order -0.126912 -0.185405 -0.068419
(g-gl).g = 0.442E+00 g.g = 0.449E+00 gl.gl = 0.490E+00
g(Force) = 0.449E+00 g(Stress)= 0.000E+00 ortho =-0.276E-03
gamma = 0.90083
trial = 0.41284
opt step = 0.65430 (harmonic = 0.65430) maximal distance =0.05079137
next E = -1009.720510 (d E = -0.14692)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.4070615E-01 (-0.2890139E+01)
number of electron 640.0000027 magnetization
augmentation part 48.6554577 magnetization
free energy = -0.100010423423E+04 energy without entropy= -0.100010423423E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.5278770E-01 (-0.5861220E-01)
number of electron 640.0000027 magnetization
augmentation part 48.6607507 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9514
0.9514
free energy = -0.100015702193E+04 energy without entropy= -0.100015702193E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.3805563E-02 (-0.9208846E-03)
number of electron 640.0000027 magnetization
augmentation part 48.6584389 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4613
1.0315 1.8911
free energy = -0.100015321637E+04 energy without entropy= -0.100015321637E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1175471E-02 (-0.7796998E-03)
number of electron 640.0000027 magnetization
augmentation part 48.6587713 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3840
2.1743 0.9888 0.9888
free energy = -0.100015204090E+04 energy without entropy= -0.100015204090E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.4021727E-04 (-0.1485278E-03)
number of electron 640.0000027 magnetization
augmentation part 48.6585914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3501
2.3933 1.0953 1.0953 0.8166
free energy = -0.100015208112E+04 energy without entropy= -0.100015208112E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.4656029E-04 (-0.2962168E-04)
number of electron 640.0000027 magnetization
augmentation part 48.6582949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3205
2.4058 1.0737 1.0737 1.0247 1.0247
free energy = -0.100015212768E+04 energy without entropy= -0.100015212768E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.3300254E-04 (-0.2349363E-05)
number of electron 640.0000027 magnetization
augmentation part 48.6585051 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4057
2.6250 1.8166 1.0297 1.0297 1.0947 0.8387
free energy = -0.100015216068E+04 energy without entropy= -0.100015216068E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.5929355E-04 (-0.1820539E-05)
number of electron 640.0000027 magnetization
augmentation part 48.6584764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3593
2.5655 1.9301 1.0110 1.0110 1.1318 0.9330 0.9330
free energy = -0.100015221997E+04 energy without entropy= -0.100015221997E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.2715854E-04 (-0.4377048E-06)
number of electron 640.0000027 magnetization
augmentation part 48.6584902 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3415
2.5359 2.1224 1.0563 1.0563 1.1438 1.1438 0.8700 0.8037
free energy = -0.100015224713E+04 energy without entropy= -0.100015224713E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.3358538E-04 (-0.1602603E-06)
number of electron 640.0000027 magnetization
augmentation part 48.6585013 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4143
2.5979 2.3653 1.7249 1.0145 1.0145 1.2957 1.0051 0.8972 0.8138
free energy = -0.100015228072E+04 energy without entropy= -0.100015228072E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.3746513E-04 (-0.1627680E-06)
number of electron 640.0000027 magnetization
augmentation part 48.6585126 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5191
3.5327 2.5691 1.8122 1.0548 1.0548 1.2255 1.1154 1.1154 0.8554 0.8554
free energy = -0.100015231818E+04 energy without entropy= -0.100015231818E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.2567837E-04 (-0.1624196E-06)
number of electron 640.0000027 magnetization
augmentation part 48.6585156 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5376
4.0905 2.5697 1.7561 1.0502 1.0502 1.2637 1.2637 1.0819 1.0819 0.8530
0.8530
free energy = -0.100015234386E+04 energy without entropy= -0.100015234386E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1057776E-04 ( 0.2139444E-07)
number of electron 640.0000027 magnetization
augmentation part 48.6585228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5379
4.5479 2.5881 1.8628 1.0395 1.0395 1.1167 1.1167 1.2755 1.2755 0.9174
0.9174 0.7582
free energy = -0.100015235444E+04 energy without entropy= -0.100015235444E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.5090304E-05 ( 0.1034104E-06)
number of electron 640.0000027 magnetization
augmentation part 48.6585228 magnetization
free energy = -0.100015235953E+04 energy without entropy= -0.100015235953E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.4457 2 -99.4457 3 -98.7664 4 -98.7664 5 -98.1240
6 -98.1240 7 -98.3052 8 -98.3052 9 -78.6082 10 -78.6082
11 -78.7973 12 -78.7973 13 -79.0583 14 -79.0583 15 -79.1765
16 -79.1765 17 -79.4933 18 -79.4933 19 -78.2782 20 -78.2782
21 -79.2864 22 -79.2864 23 -79.7914 24 -79.7914 25 -79.3813
26 -79.3813 27 -80.1270 28 -80.1270 29 -79.9360 30 -79.9360
31 -77.7820 32 -77.7820 33 -79.6433 34 -79.6433 35 -77.9176
36 -77.9176 37 -78.0707 38 -78.0707 39 -77.4566 40 -77.4566
41 -78.1277 42 -78.1277 43 -78.5580 44 -78.5580 45 -78.0018
46 -78.0018 47 -77.8832 48 -77.8832 49 -78.5279 50 -78.5279
51 -77.9123 52 -77.9123 53 -78.0188 54 -78.0188 55 -78.6732
56 -78.6732 57 -78.0968 58 -78.0968 59 -78.7974 60 -78.7974
61 -78.6793 62 -78.6793 63 -78.5539 64 -78.5539 65 -78.3870
66 -78.3870 67 -78.7267 68 -78.7267 69 -79.1655 70 -79.1655
71 -78.2688 72 -78.2688 73 -78.7396 74 -78.7396 75 -78.2576
76 -78.2576 77 -78.8117 78 -78.8117 79 -77.2717 80 -77.2717
81 -78.4426 82 -78.4426 83 -79.4869 84 -79.4869 85 -77.2948
86 -77.2948 87 -78.8151 88 -78.8151 89 -43.5110 90 -43.5110
91 -42.1223 92 -42.1223 93 -42.5244 94 -42.5244 95 -41.4373
96 -41.4373 97 -42.2582 98 -42.2582 99 -43.3929 100 -43.3929
101 -43.0260 102 -43.0260 103 -43.8818 104 -43.8818 105 -42.3022
106 -42.3022 107 -42.7929 108 -42.7929 109 -41.8493 110 -41.8493
111 -43.5291 112 -43.5291 113 -42.7524 114 -42.7524 115 -43.0990
116 -43.0990 117 -43.0987 118 -43.0987 119 -41.8203 120 -41.8203
121 -42.3353 122 -42.3353 123 -41.2839 124 -41.2839 125 -42.5330
126 -42.5330 127 -41.6263 128 -41.6263 129 -41.8233 130 -41.8233
131 -41.8532 132 -41.8532 133 -42.8552 134 -42.8552 135 -42.2167
136 -42.2167 137 -41.5734 138 -41.5734 139 -41.6755 140 -41.6755
141 -41.6454 142 -41.6454 143 -41.6988 144 -41.6988 145 -41.7522
146 -41.7522 147 -41.9219 148 -41.9219 149 -43.4661 150 -43.4661
151 -42.4369 152 -42.4369 153 -42.4095 154 -42.4095 155 -42.1489
156 -42.1489 157 -41.7634 158 -41.7634 159 -41.3760 160 -41.3760
161 -41.0866 162 -41.0866 163 -42.7942 164 -42.7942 165 -41.1166
166 -41.1166 167 -41.9319 168 -41.9319 169 -43.2308 170 -43.2308
171 -41.1817 172 -41.1817 173 -42.5284 174 -42.5284 175 -41.1178
176 -41.1178 177 -41.7179 178 -41.7179 179 -42.7273 180 -42.7273
181 -41.9436 182 -41.9436 183 -42.9831 184 -42.9831 185 -42.9298
186 -42.9298 187 -44.9107 188 -44.9107 189 -42.6518 190 -42.6518
191 -42.3548 192 -42.3548
E-fermi : -3.6265 XC(G=0): -3.5683 alpha+bet : -2.5444
Fermi energy: -3.6264883359
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.7446 2.00000
2 -27.7446 2.00000
3 -27.1297 2.00000
4 -27.1297 2.00000
5 -26.6725 2.00000
6 -26.6725 2.00000
7 -26.5457 2.00000
8 -26.5457 2.00000
9 -24.7656 2.00000
10 -24.7656 2.00000
11 -24.4868 2.00000
12 -24.4866 2.00000
13 -24.3526 2.00000
14 -24.3525 2.00000
15 -24.2325 2.00000
16 -24.2324 2.00000
17 -24.2094 2.00000
18 -24.2090 2.00000
19 -24.0415 2.00000
20 -24.0413 2.00000
21 -23.9786 2.00000
22 -23.9784 2.00000
23 -23.9391 2.00000
24 -23.9379 2.00000
25 -23.8245 2.00000
26 -23.8242 2.00000
27 -23.5717 2.00000
28 -23.5716 2.00000
29 -23.5274 2.00000
30 -23.5264 2.00000
31 -23.4870 2.00000
32 -23.4861 2.00000
33 -23.4213 2.00000
34 -23.4212 2.00000
35 -23.4169 2.00000
36 -23.4162 2.00000
37 -23.3615 2.00000
38 -23.3590 2.00000
39 -23.3373 2.00000
40 -23.3350 2.00000
41 -23.3076 2.00000
42 -23.3049 2.00000
43 -23.2359 2.00000
44 -23.2358 2.00000
45 -23.1866 2.00000
46 -23.1848 2.00000
47 -23.1619 2.00000
48 -23.1599 2.00000
49 -23.0565 2.00000
50 -23.0543 2.00000
51 -23.0499 2.00000
52 -23.0494 2.00000
53 -23.0294 2.00000
54 -23.0282 2.00000
55 -22.9971 2.00000
56 -22.9966 2.00000
57 -22.9183 2.00000
58 -22.9181 2.00000
59 -22.8231 2.00000
60 -22.8227 2.00000
61 -22.6998 2.00000
62 -22.6994 2.00000
63 -22.6704 2.00000
64 -22.6704 2.00000
65 -22.6063 2.00000
66 -22.6063 2.00000
67 -22.4235 2.00000
68 -22.4234 2.00000
69 -22.3407 2.00000
70 -22.3407 2.00000
71 -22.2910 2.00000
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73 -22.2385 2.00000
74 -22.2384 2.00000
75 -22.2032 2.00000
76 -22.2031 2.00000
77 -21.9500 2.00000
78 -21.9500 2.00000
79 -21.9011 2.00000
80 -21.9010 2.00000
81 -14.2102 2.00000
82 -14.2100 2.00000
83 -13.1897 2.00000
84 -13.1893 2.00000
85 -12.9180 2.00000
86 -12.9171 2.00000
87 -12.6495 2.00000
88 -12.6414 2.00000
89 -12.5914 2.00000
90 -12.5856 2.00000
91 -12.4871 2.00000
92 -12.4868 2.00000
93 -12.3741 2.00000
94 -12.3734 2.00000
95 -12.2384 2.00000
96 -12.2362 2.00000
97 -11.9260 2.00000
98 -11.9177 2.00000
99 -11.8823 2.00000
100 -11.8751 2.00000
101 -11.8275 2.00000
102 -11.8222 2.00000
103 -11.7538 2.00000
104 -11.7237 2.00000
105 -11.6906 2.00000
106 -11.6874 2.00000
107 -11.6084 2.00000
108 -11.5978 2.00000
109 -11.5199 2.00000
110 -11.4969 2.00000
111 -11.4519 2.00000
112 -11.4254 2.00000
113 -11.3871 2.00000
114 -11.3863 2.00000
115 -11.3696 2.00000
116 -11.3658 2.00000
117 -11.2995 2.00000
118 -11.2906 2.00000
119 -11.2443 2.00000
120 -11.2265 2.00000
121 -11.1310 2.00000
122 -11.1217 2.00000
123 -11.0408 2.00000
124 -11.0386 2.00000
125 -10.9917 2.00000
126 -10.9758 2.00000
127 -10.9153 2.00000
128 -10.8851 2.00000
129 -10.8425 2.00000
130 -10.8038 2.00000
131 -10.7807 2.00000
132 -10.7683 2.00000
133 -10.6550 2.00000
134 -10.6466 2.00000
135 -10.5595 2.00000
136 -10.5552 2.00000
137 -10.4742 2.00000
138 -10.4671 2.00000
139 -10.3580 2.00000
140 -10.3316 2.00000
141 -10.2726 2.00000
142 -10.2710 2.00000
143 -10.2216 2.00000
144 -10.2149 2.00000
145 -9.9826 2.00000
146 -9.9584 2.00000
147 -9.9366 2.00000
148 -9.9321 2.00000
149 -9.7928 2.00000
150 -9.7813 2.00000
151 -9.7096 2.00000
152 -9.6919 2.00000
153 -9.6604 2.00000
154 -9.6537 2.00000
155 -9.6287 2.00000
156 -9.6035 2.00000
157 -9.5731 2.00000
158 -9.5203 2.00000
159 -9.4670 2.00000
160 -9.4292 2.00000
161 -9.4282 2.00000
162 -9.4217 2.00000
163 -9.3132 2.00000
164 -9.3119 2.00000
165 -9.2929 2.00000
166 -9.2796 2.00000
167 -9.1882 2.00000
168 -9.1777 2.00000
169 -9.1444 2.00000
170 -9.1218 2.00000
171 -8.9773 2.00000
172 -8.9520 2.00000
173 -8.8946 2.00000
174 -8.8926 2.00000
175 -8.8519 2.00000
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177 -8.6684 2.00000
178 -8.6530 2.00000
179 -8.5546 2.00000
180 -8.5398 2.00000
181 -8.4459 2.00000
182 -8.4378 2.00000
183 -8.4185 2.00000
184 -8.4175 2.00000
185 -8.3491 2.00000
186 -8.3452 2.00000
187 -8.2104 2.00000
188 -8.2045 2.00000
189 -8.1555 2.00000
190 -8.1519 2.00000
191 -8.0921 2.00000
192 -8.0854 2.00000
193 -7.9982 2.00000
194 -7.9823 2.00000
195 -7.9589 2.00000
196 -7.9396 2.00000
197 -7.8552 2.00000
198 -7.8379 2.00000
199 -7.7284 2.00000
200 -7.7279 2.00000
201 -7.6750 2.00000
202 -7.6685 2.00000
203 -7.6084 2.00000
204 -7.5952 2.00000
205 -7.5383 2.00000
206 -7.5328 2.00000
207 -7.4099 2.00000
208 -7.4087 2.00000
209 -7.2050 2.00000
210 -7.2006 2.00000
211 -7.1468 2.00000
212 -7.1449 2.00000
213 -7.1194 2.00000
214 -7.1084 2.00000
215 -7.0834 2.00000
216 -7.0586 2.00000
217 -7.0036 2.00000
218 -6.9966 2.00000
219 -6.9514 2.00000
220 -6.9502 2.00000
221 -6.8802 2.00000
222 -6.8607 2.00000
223 -6.8094 2.00000
224 -6.7831 2.00000
225 -6.7320 2.00000
226 -6.7207 2.00000
227 -6.6678 2.00000
228 -6.6538 2.00000
229 -6.6373 2.00000
230 -6.6177 2.00000
231 -6.5771 2.00000
232 -6.5680 2.00000
233 -6.5481 2.00000
234 -6.5411 2.00000
235 -6.5034 2.00000
236 -6.5007 2.00000
237 -6.4937 2.00000
238 -6.4660 2.00000
239 -6.4394 2.00000
240 -6.4342 2.00000
241 -6.4076 2.00000
242 -6.4015 2.00000
243 -6.3527 2.00000
244 -6.3184 2.00000
245 -6.3089 2.00000
246 -6.2981 2.00000
247 -6.2664 2.00000
248 -6.2540 2.00000
249 -6.2508 2.00000
250 -6.2435 2.00000
251 -6.1805 2.00000
252 -6.1731 2.00000
253 -6.1494 2.00000
254 -6.1486 2.00000
255 -6.1052 2.00000
256 -6.1009 2.00000
257 -6.0818 2.00000
258 -6.0759 2.00000
259 -6.0311 2.00000
260 -6.0265 2.00000
261 -5.9989 2.00000
262 -5.9883 2.00000
263 -5.9323 2.00000
264 -5.9224 2.00000
265 -5.9017 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
43.556 50.028 0.006 -0.016 0.001 0.009 -0.022 0.002
50.028 57.465 0.007 -0.018 0.001 0.010 -0.025 0.002
0.006 0.007 8.859 0.002 0.002 11.998 0.003 0.002
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0.001 0.001 0.002 -0.002 8.867 0.002 -0.003 12.009
0.009 0.010 11.998 0.003 0.002 16.269 0.004 0.003
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0.002 0.002 0.002 -0.003 12.009 0.003 -0.004 16.283
total augmentation occupancy for first ion, spin component: 1
55.785 -44.522 -0.562 1.107 0.703 0.408 -0.804 -0.423
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1.107 -0.865 0.713 9.391 -0.846 -0.429 -4.706 0.517
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0.408 -0.327 -4.494 -0.429 -0.356 2.388 0.263 0.217
-0.804 0.644 -0.429 -4.706 0.517 0.263 2.524 -0.316
-0.423 0.343 -0.356 0.517 -5.507 0.217 -0.316 3.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102368
Edisp (eV): -9.56797
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 137426.46236139602.22699************ 0.00000 -0.00000 -282.32390
Hartree147963.45470148807.05993************ -0.00000 -0.00000 49.85073
E(xc) -2945.93613 -2937.35516 -2941.78852 0.00000 -0.00000 -1.34372
Local ************************280383.75107 -0.00000 -0.00000 129.75851
n-local -1695.92440 -1692.31871 -1690.46927 -0.00000 -0.00000 -7.08827
augment 437.95719 412.82932 423.81503 0.00000 0.00000 7.02853
Kinetic 12461.89911 12087.79725 12246.46977 0.00000 0.00000 105.83696
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.59947 -12.73071 -10.14027 -0.00000 0.00000 -0.31609
-------------------------------------------------------------------------------------
Total -9.24014 -1.83973 -5.98668 0.00000 0.00000 1.40275
in kB -3.23426 -0.64395 -2.09547 0.00000 0.00000 0.49099
external pressure = -1.99 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.262E+02 -.498E+01 0.561E+03 0.268E+02 0.260E+01 -.556E+03 -.870E+00 0.266E+01 -.514E+01 -.577E-03 -.813E-04 -.592E-04
-.262E+02 0.498E+01 0.561E+03 0.268E+02 -.260E+01 -.556E+03 -.870E+00 -.266E+01 -.514E+01 -.577E-03 0.813E-04 -.592E-04
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-----------------------------------------------------------------------------------------------
0.625E+02 0.715E-10 0.239E+02 0.263E-12 0.120E-12 0.290E-11 -.625E+02 0.000E+00 -.239E+02 -.427E-03 -.947E-13 -.104E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.11546 4.98080 4.09534 -0.327260 0.280962 0.087679
21.91591 2.22967 4.09534 -0.327260 -0.280962 0.087679
1.36726 1.39260 4.35900 0.156202 -0.166771 0.051921
15.16771 5.81787 4.35900 0.156202 0.166771 0.051921
10.94468 1.37187 8.55524 0.041848 0.007087 -0.182933
24.74513 5.83860 8.55524 0.041848 -0.007087 -0.182933
3.82573 4.99374 8.59904 -0.255178 0.123845 -0.337352
17.62618 2.21673 8.59904 -0.255178 -0.123845 -0.337352
2.10297 2.50312 5.07340 -0.034548 0.111410 -0.012502
15.90342 4.70735 5.07340 -0.034548 -0.111410 -0.012502
7.27579 5.04335 5.30255 0.360952 -0.027342 -0.143505
21.07624 2.16712 5.30255 0.360952 0.027342 -0.143505
9.56191 5.18272 4.28288 -0.240175 -0.007355 0.060498
23.36236 2.02775 4.28288 -0.240175 0.007355 0.060498
7.84411 3.70466 3.34680 0.112626 0.167287 0.004331
21.64456 3.50581 3.34680 0.112626 -0.167287 0.004331
26.16990 6.95532 3.19070 0.039027 -0.150689 -0.140613
12.36945 0.25515 3.19070 0.039027 0.150689 -0.140613
0.97936 3.33659 7.50457 -0.083798 0.002525 0.235987
14.77981 3.87388 7.50457 -0.083798 -0.002525 0.235987
26.91854 4.15647 3.36586 -0.241478 0.051179 -0.040228
13.11809 3.05400 3.36586 -0.241478 -0.051179 -0.040228
10.37786 2.50665 2.80714 -0.024253 0.168742 0.347531
24.17831 4.70382 2.80714 -0.024253 -0.168742 0.347531
4.69350 2.74144 5.93932 0.042086 0.074943 -0.082923
18.49395 4.46903 5.93932 0.042086 -0.074943 -0.082923
4.96235 3.18514 3.37549 0.468309 0.208165 0.114125
18.76280 4.02533 3.37549 0.468309 -0.208165 0.114125
2.23060 5.04622 4.10031 -0.153982 0.229281 0.357834
16.03105 2.16425 4.10031 -0.153982 -0.229281 0.357834
4.55735 6.02304 9.33814 0.021735 0.107471 0.126800
18.35780 1.18743 9.33814 0.021735 -0.107471 0.126800
7.70183 6.20113 3.18498 -0.253117 -0.215517 0.008380
21.50228 1.00934 3.18498 -0.253117 0.215517 0.008380
10.13916 2.43235 7.87377 -0.090865 0.089815 0.042615
23.93961 4.77812 7.87377 -0.090865 -0.089815 0.042615
1.88530 1.16206 3.01749 0.033655 0.021518 -0.036689
15.68575 6.04841 3.01749 0.033655 -0.021518 -0.036689
10.62980 1.21569 9.96013 0.022635 -0.058842 0.109760
24.43025 5.99478 9.96013 0.022635 0.058842 0.109760
4.37314 4.93307 7.17113 -0.009466 -0.083763 0.117728
18.17359 2.27740 7.17113 -0.009466 0.083763 0.117728
27.50804 1.78074 4.34974 -0.219741 0.021828 0.005488
13.70759 5.42973 4.34974 -0.219741 -0.021828 0.005488
12.42038 1.76318 8.38514 -0.008540 0.057570 0.083460
26.22083 5.44729 8.38514 -0.008540 -0.057570 0.083460
2.36224 5.33554 8.52029 0.191290 -0.000777 0.038300
16.16269 1.87493 8.52029 0.191290 0.000777 0.038300
1.48662 0.14505 5.20134 0.029294 -0.059761 -0.051097
15.28707 7.06542 5.20134 0.029294 0.059761 -0.051097
10.74674 0.09565 7.78049 -0.062239 -0.076382 -0.059409
24.54719 7.11482 7.78049 -0.062239 0.076382 -0.059409
3.93910 3.63794 9.18597 0.068419 -0.203102 0.090300
17.73955 3.57253 9.18597 0.068419 0.203102 0.090300
11.13321 3.42664 5.57968 0.161799 -0.243619 0.108396
24.93366 3.78383 5.57968 0.161799 0.243619 0.108396
1.83988 0.60272 7.89381 -0.013526 0.131092 0.141662
15.64033 6.60775 7.89381 -0.013526 -0.131092 0.141662
10.28589 0.59011 5.17125 0.073450 0.100017 -0.058766
24.08634 6.62036 5.17125 0.073450 -0.100017 -0.058766
12.76502 4.13076 9.59836 -0.017347 -0.030106 -0.086587
26.56547 3.07971 9.59836 -0.017347 0.030106 -0.086587
26.95843 5.74317 5.83774 -0.009661 -0.035569 -0.038655
13.15798 1.46730 5.83774 -0.009661 0.035569 -0.038655
12.90070 5.90835 7.24989 0.205394 -0.099673 -0.108168
26.70115 1.30212 7.24989 0.205394 0.099673 -0.108168
1.79259 2.46639 10.22896 -0.054676 0.180321 -0.335493
15.59304 4.74408 10.22896 -0.054676 -0.180321 -0.335493
5.23843 6.26842 3.05251 -0.172812 0.488855 -0.086826
19.03888 0.94205 3.05251 -0.172812 -0.488855 -0.086826
7.35089 6.67173 9.95865 -0.051331 -0.323053 -0.201397
21.15134 0.53874 9.95865 -0.051331 0.323053 -0.201397
7.51465 2.77124 7.14349 -0.027890 0.162906 -0.059550
21.31510 4.43923 7.14349 -0.027890 -0.162906 -0.059550
7.44597 7.18179 7.38469 -0.034074 -0.021297 0.018536
21.24642 0.02868 7.38469 -0.034074 0.021297 0.018536
4.75434 7.17921 5.87820 0.111444 -0.038977 -0.199020
18.55479 0.03126 5.87820 0.111444 0.038977 -0.199020
6.98111 3.47866 10.35726 0.071840 -0.387695 -0.232261
20.78156 3.73181 10.35726 0.071840 0.387695 -0.232261
5.19935 1.38187 8.47717 0.011904 0.157223 -0.021665
18.99980 5.82860 8.47717 0.011904 -0.157223 -0.021665
6.86018 1.36915 4.62380 -0.069172 0.066416 0.159340
20.66063 5.84132 4.62380 -0.069172 -0.066416 0.159340
9.27185 4.94771 8.34578 -0.039228 -0.036925 0.015607
23.07230 2.26276 8.34578 -0.039228 0.036925 0.015607
13.48735 7.00446 9.93158 -0.043714 -0.057820 -0.042082
27.28780 0.20601 9.93158 -0.043714 0.057820 -0.042082
26.88425 6.69300 2.58275 -0.008030 -0.036123 0.023379
13.08380 0.51747 2.58275 -0.008030 0.036123 0.023379
1.40253 3.04243 6.67140 0.071506 0.025594 -0.162745
15.20298 4.16804 6.67140 0.071506 -0.025594 -0.162745
26.55120 0.55015 3.64756 0.029682 0.078171 0.075346
12.75075 6.66032 3.64756 0.029682 -0.078171 0.075346
1.49522 4.12223 7.85555 -0.036184 -0.014406 -0.023968
15.29567 3.08824 7.85555 -0.036184 0.014406 -0.023968
27.16348 3.31092 3.85321 0.070607 -0.068373 -0.057993
13.36303 3.89955 3.85321 0.070607 0.068373 -0.057993
26.44664 3.83010 2.58086 -0.017358 -0.031495 -0.083355
12.64619 3.38037 2.58086 -0.017358 0.031495 -0.083355
9.54520 2.98023 3.07659 0.173579 -0.081959 -0.179475
23.34565 4.23024 3.07659 0.173579 0.081959 -0.179475
23.88485 5.41398 2.22144 -0.061480 0.271261 -0.145483
10.08440 1.79649 2.22144 -0.061480 -0.271261 -0.145483
26.68990 1.74310 6.37958 -0.080160 0.015146 0.086612
12.88945 5.46737 6.37958 -0.080160 -0.015146 0.086612
3.76899 2.39359 5.87641 -0.016134 -0.162408 -0.061538
17.56944 4.81688 5.87641 -0.016134 0.162408 -0.061538
4.59951 3.60552 6.49898 0.046937 0.147392 -0.049186
18.39996 3.60495 6.49898 0.046937 -0.147392 -0.049186
5.92978 3.30005 3.15812 -0.289449 -0.140088 0.179357
19.73023 3.91042 3.15812 -0.289449 0.140088 0.179357
4.93925 2.89003 4.36448 0.110474 -0.078726 -0.131767
18.73970 4.32044 4.36448 0.110474 0.078726 -0.131767
1.86806 4.22359 4.52972 0.078957 -0.002372 -0.071930
15.66851 2.98688 4.52972 0.078957 0.002372 -0.071930
7.37587 2.15500 4.33836 0.094210 0.055100 0.032082
21.17632 5.05547 4.33836 0.094210 -0.055100 0.032082
10.72630 3.17909 6.46044 0.088348 -0.013349 -0.009873
24.52675 4.03138 6.46044 0.088348 0.013349 -0.009873
10.56517 4.10920 5.16428 -0.215325 0.182357 0.000977
24.36562 3.10127 5.16428 -0.215325 -0.182357 0.000977
2.02776 6.87539 8.19419 0.031712 0.019475 0.071427
15.82821 0.33508 8.19419 0.031712 -0.019475 0.071427
10.08619 6.94054 4.74649 -0.029371 -0.147803 0.005272
23.88664 0.26993 4.74649 -0.029371 0.147803 0.005272
12.67182 3.24861 9.12333 -0.028702 0.055821 -0.041675
26.47227 3.96186 9.12333 -0.028702 -0.055821 -0.041675
1.77238 0.52959 6.91457 -0.015691 -0.073474 -0.057124
15.57283 6.68088 6.91457 -0.015691 0.073474 -0.057124
10.35907 0.40067 6.15298 -0.032206 0.003221 0.066157
24.15952 6.80980 6.15298 -0.032206 -0.003221 0.066157
12.65383 3.92418 10.53761 0.058744 -0.008869 0.088476
26.45428 3.28629 10.53761 0.058744 0.008869 0.088476
-0.06129 6.53507 5.81622 0.029296 -0.044455 -0.025629
13.73916 0.67540 5.81622 0.029296 0.044455 -0.025629
12.04181 6.39066 7.40337 -0.075816 0.023754 0.020959
25.84226 0.81981 7.40337 -0.075816 -0.023754 0.020959
2.60232 2.92968 9.84888 -0.123546 0.009395 0.097729
16.40277 4.28079 9.84888 -0.123546 -0.009395 0.097729
12.93813 1.64982 6.79774 0.033816 -0.037875 0.040357
26.73858 5.56065 6.79774 0.033816 0.037875 0.040357
6.58852 6.24834 3.07661 0.025026 -0.181412 0.033775
20.38897 0.96213 3.07661 0.025026 0.181412 0.033775
6.51833 6.15355 10.03270 0.038163 0.027135 0.011592
20.31878 1.05692 10.03270 0.038163 -0.027135 0.011592
8.42137 2.51448 7.45778 0.049848 -0.032328 0.022779
22.22182 4.69599 7.45778 0.049848 0.032328 0.022779
4.90045 -0.08335 2.73459 0.133588 -0.090613 0.034092
18.70090 0.08335 2.73459 0.133588 0.090613 0.034092
7.27088 0.20010 10.57333 -0.001142 0.259818 0.203069
21.07133 7.01037 10.57333 -0.001142 -0.259818 0.203069
7.60227 3.67469 6.77599 -0.076566 -0.024024 0.039647
21.40272 3.53578 6.77599 -0.076566 0.024024 0.039647
7.68407 6.33857 6.95952 0.009895 -0.011250 0.003667
21.48452 0.87190 6.95952 0.009895 0.011250 0.003667
4.62225 6.32898 6.40810 0.013834 -0.014101 -0.057482
18.42270 0.88149 6.40810 0.013834 0.014101 -0.057482
6.63239 2.56501 10.28335 -0.019645 0.431580 -0.110503
20.43284 4.64546 10.28335 -0.019645 -0.431580 -0.110503
7.45373 7.01849 8.38625 0.000881 -0.015465 -0.075199
21.25418 0.19198 8.38625 0.000881 0.015465 -0.075199
4.97794 6.92756 4.95497 0.056791 -0.018464 0.162083
18.77839 0.28291 4.95497 0.056791 0.018464 0.162083
7.42030 3.61926 9.49083 -0.001258 0.083575 0.253445
21.22075 3.59121 9.49083 -0.001258 -0.083575 0.253445
4.72042 0.57497 8.77660 0.035609 -0.109330 0.076719
18.52087 6.63550 8.77660 0.035609 0.109330 0.076719
7.33344 0.58868 4.28094 0.215960 -0.203215 -0.072423
21.13389 6.62179 4.28094 0.215960 0.203215 -0.072423
9.86362 4.22835 8.64666 -0.125853 0.036834 -0.180408
23.66407 2.98212 8.64666 -0.125853 -0.036834 -0.180408
1.86106 5.88371 4.55586 0.164990 -0.111039 -0.217631
15.66151 1.32676 4.55586 0.164990 0.111039 -0.217631
9.72295 5.78474 8.57654 -0.074002 -0.004044 -0.117086
23.52340 1.42573 8.57654 -0.074002 0.004044 -0.117086
4.66784 2.19658 8.69071 0.061000 -0.088183 0.090901
18.46829 5.01389 8.69071 0.061000 0.088183 0.090901
12.64235 6.90511 10.40988 0.026535 -0.051834 0.000969
26.44280 0.30536 10.40988 0.026535 0.051834 0.000969
13.29020 0.58377 9.35079 0.058470 0.029504 -0.006334
27.09065 6.62670 9.35079 0.058470 -0.029504 -0.006334
15.89987 5.25336 10.98645 0.060980 0.252610 0.202208
2.09942 1.95711 10.98645 0.060980 -0.252610 0.202208
11.75416 1.85722 4.43051 -0.091068 -0.074042 0.078327
25.55461 5.35325 4.43051 -0.091068 0.074042 0.078327
4.02867 4.88824 3.46292 -0.189227 -0.006159 0.118843
17.82912 2.32223 3.46292 -0.189227 0.006159 0.118843
6.12953 1.33005 6.65597 0.064881 -0.069430 0.086489
19.92998 5.88042 6.65597 0.064881 0.069430 0.086489
14.21455 5.39737 8.77611 -0.011946 -0.021146 -0.036477
0.41410 1.81310 8.77611 -0.011946 0.021146 -0.036477
-----------------------------------------------------------------------------------
total drift: -0.000185 0.000000 -0.003277
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1009.7203319945 eV
energy without entropy= -1009.7203319945 energy(sigma->0) = -1009.72033199
d Force = 0.1944642E-01[-0.112E-02, 0.400E-01] d Energy = 0.1954125E-01-0.948E-04
d Force =-0.3794125E+02[-0.375E+02,-0.384E+02] d Ewald =-0.3794089E+02-0.363E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.6956945E-01 (-0.9769690E+01)
number of electron 640.0000044 magnetization
augmentation part 48.6756530 magnetization
free energy = -0.100008278499E+04 energy without entropy= -0.100008278499E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1832432E+00 (-0.2027163E+00)
number of electron 640.0000044 magnetization
augmentation part 48.6878605 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9863
0.9863
free energy = -0.100026602815E+04 energy without entropy= -0.100026602815E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.1320383E-01 (-0.3543469E-02)
number of electron 640.0000044 magnetization
augmentation part 48.6775220 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4062
1.0490 1.7634
free energy = -0.100025282432E+04 energy without entropy= -0.100025282432E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.3731351E-02 (-0.2180641E-02)
number of electron 640.0000044 magnetization
augmentation part 48.6769535 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4007
2.1774 1.0123 1.0123
free energy = -0.100024909297E+04 energy without entropy= -0.100024909297E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2120711E-03 (-0.4142844E-03)
number of electron 640.0000044 magnetization
augmentation part 48.6772749 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3621
2.3994 1.0988 1.0988 0.8512
free energy = -0.100024930504E+04 energy without entropy= -0.100024930504E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1181962E-03 (-0.6287821E-04)
number of electron 640.0000044 magnetization
augmentation part 48.6766396 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3703
2.4148 1.1173 1.1173 1.1011 1.1011
free energy = -0.100024942323E+04 energy without entropy= -0.100024942323E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1010816E-03 (-0.6969104E-05)
number of electron 640.0000044 magnetization
augmentation part 48.6771862 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4139
2.5863 1.8405 1.1122 0.8625 1.0410 1.0410
free energy = -0.100024952432E+04 energy without entropy= -0.100024952432E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1301554E-03 (-0.4816349E-05)
number of electron 640.0000044 magnetization
augmentation part 48.6771629 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4018
2.6017 1.8226 0.9130 1.1814 1.1814 1.0562 1.0562
free energy = -0.100024965447E+04 energy without entropy= -0.100024965447E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.9188471E-04 (-0.1259318E-05)
number of electron 640.0000044 magnetization
augmentation part 48.6771130 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4323
2.6404 2.3335 1.3144 1.3144 1.0307 1.0307 0.8973 0.8973
free energy = -0.100024974636E+04 energy without entropy= -0.100024974636E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.9896397E-04 (-0.4911750E-06)
number of electron 640.0000044 magnetization
augmentation part 48.6771567 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5176
3.1661 2.5684 1.6894 1.0333 1.0333 1.2663 0.8979 1.0017 1.0017
free energy = -0.100024984532E+04 energy without entropy= -0.100024984532E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.9040342E-04 (-0.7762125E-06)
number of electron 640.0000044 magnetization
augmentation part 48.6771803 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5797
3.9583 2.6165 1.6701 1.3790 1.0349 1.0349 1.1312 1.1312 0.9203 0.9203
free energy = -0.100024993572E+04 energy without entropy= -0.100024993572E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.5407495E-04 (-0.3704569E-06)
number of electron 640.0000044 magnetization
augmentation part 48.6771793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5735
4.3089 2.6192 1.7973 1.3984 1.3984 1.0135 1.0135 0.9503 0.9503 0.9292
0.9292
free energy = -0.100024998980E+04 energy without entropy= -0.100024998980E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.2413447E-04 (-0.4162778E-07)
number of electron 640.0000044 magnetization
augmentation part 48.6771863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6589
4.9733 2.6621 2.1463 1.4778 1.4778 1.1295 1.1295 1.0790 1.0790 0.9931
0.8798 0.8798
free energy = -0.100025001393E+04 energy without entropy= -0.100025001393E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.1943173E-04 ( 0.1574293E-07)
number of electron 640.0000044 magnetization
augmentation part 48.6771887 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7320
5.8431 2.8005 2.4161 1.6303 1.6303 1.0522 1.0522 1.1163 1.1163 0.9036
0.9036 1.0260 1.0260
free energy = -0.100025003336E+04 energy without entropy= -0.100025003336E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1058562E-04 ( 0.6414213E-07)
number of electron 640.0000044 magnetization
augmentation part 48.6772005 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7886
6.6132 2.9726 2.4136 1.8306 1.2503 1.2503 1.4288 1.4288 1.0412 1.0412
0.9970 0.9970 0.8879 0.8879
free energy = -0.100025004395E+04 energy without entropy= -0.100025004395E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.5530383E-05 ( 0.1091450E-06)
number of electron 640.0000044 magnetization
augmentation part 48.6772005 magnetization
free energy = -0.100025004948E+04 energy without entropy= -0.100025004948E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.4573 2 -99.4573 3 -98.7673 4 -98.7673 5 -98.1463
6 -98.1463 7 -98.3144 8 -98.3144 9 -78.6314 10 -78.6314
11 -78.8437 12 -78.8437 13 -79.0792 14 -79.0792 15 -79.1427
16 -79.1427 17 -79.4685 18 -79.4685 19 -78.3021 20 -78.3021
21 -79.2671 22 -79.2671 23 -79.7896 24 -79.7896 25 -79.3449
26 -79.3449 27 -80.1820 28 -80.1820 29 -79.9766 30 -79.9766
31 -77.7515 32 -77.7515 33 -79.6802 34 -79.6802 35 -77.9276
36 -77.9276 37 -78.0625 38 -78.0625 39 -77.4301 40 -77.4301
41 -78.1386 42 -78.1386 43 -78.5224 44 -78.5224 45 -78.0698
46 -78.0698 47 -77.9659 48 -77.9659 49 -78.5548 50 -78.5548
51 -77.9460 52 -77.9460 53 -77.9974 54 -77.9974 55 -78.6981
56 -78.6981 57 -78.1333 58 -78.1333 59 -78.8226 60 -78.8226
61 -78.7059 62 -78.7059 63 -78.5753 64 -78.5753 65 -78.4109
66 -78.4109 67 -78.7316 68 -78.7316 69 -79.1859 70 -79.1859
71 -78.2833 72 -78.2833 73 -78.7450 74 -78.7450 75 -78.2918
76 -78.2918 77 -78.8286 78 -78.8286 79 -77.2826 80 -77.2826
81 -78.4471 82 -78.4471 83 -79.4846 84 -79.4846 85 -77.3686
86 -77.3686 87 -78.8458 88 -78.8458 89 -43.5287 90 -43.5287
91 -42.0889 92 -42.0889 93 -42.4973 94 -42.4973 95 -41.4803
96 -41.4803 97 -42.2619 98 -42.2619 99 -43.3914 100 -43.3914
101 -43.0699 102 -43.0699 103 -43.7687 104 -43.7687 105 -42.3341
106 -42.3341 107 -42.7682 108 -42.7682 109 -41.8864 110 -41.8864
111 -43.6316 112 -43.6316 113 -42.9522 114 -42.9522 115 -43.1851
116 -43.1851 117 -43.0929 118 -43.0929 119 -41.8416 120 -41.8416
121 -42.3203 122 -42.3203 123 -41.3120 124 -41.3120 125 -42.5451
126 -42.5451 127 -41.6931 128 -41.6931 129 -41.8345 130 -41.8345
131 -41.8694 132 -41.8694 133 -42.8606 134 -42.8606 135 -42.2133
136 -42.2133 137 -41.5540 138 -41.5540 139 -41.6790 140 -41.6790
141 -41.6828 142 -41.6828 143 -41.7659 144 -41.7659 145 -41.8181
146 -41.8181 147 -41.9043 148 -41.9043 149 -43.5913 150 -43.5913
151 -42.3066 152 -42.3066 153 -42.4305 154 -42.4305 155 -42.1860
156 -42.1860 157 -41.8190 158 -41.8190 159 -41.5031 160 -41.5031
161 -41.1323 162 -41.1323 163 -42.8376 164 -42.8376 165 -41.1153
166 -41.1153 167 -41.8851 168 -41.8851 169 -43.1674 170 -43.1674
171 -41.2540 172 -41.2540 173 -42.6341 174 -42.6341 175 -41.1807
176 -41.1807 177 -41.7421 178 -41.7421 179 -42.7481 180 -42.7481
181 -42.0206 182 -42.0206 183 -42.8741 184 -42.8741 185 -42.9255
186 -42.9255 187 -44.9705 188 -44.9705 189 -42.6670 190 -42.6670
191 -42.3686 192 -42.3686
E-fermi : -3.6446 XC(G=0): -3.5695 alpha+bet : -2.5444
Fermi energy: -3.6446447068
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.7983 2.00000
2 -27.7983 2.00000
3 -27.1362 2.00000
4 -27.1362 2.00000
5 -26.6998 2.00000
6 -26.6998 2.00000
7 -26.5708 2.00000
8 -26.5708 2.00000
9 -24.8763 2.00000
10 -24.8763 2.00000
11 -24.4668 2.00000
12 -24.4668 2.00000
13 -24.4292 2.00000
14 -24.4290 2.00000
15 -24.2372 2.00000
16 -24.2371 2.00000
17 -24.2025 2.00000
18 -24.2022 2.00000
19 -24.0739 2.00000
20 -24.0737 2.00000
21 -23.9709 2.00000
22 -23.9702 2.00000
23 -23.9447 2.00000
24 -23.9433 2.00000
25 -23.8622 2.00000
26 -23.8620 2.00000
27 -23.6065 2.00000
28 -23.6063 2.00000
29 -23.5516 2.00000
30 -23.5501 2.00000
31 -23.5289 2.00000
32 -23.5276 2.00000
33 -23.4313 2.00000
34 -23.4309 2.00000
35 -23.4105 2.00000
36 -23.4096 2.00000
37 -23.3668 2.00000
38 -23.3638 2.00000
39 -23.3547 2.00000
40 -23.3512 2.00000
41 -23.3260 2.00000
42 -23.3223 2.00000
43 -23.2551 2.00000
44 -23.2543 2.00000
45 -23.2027 2.00000
46 -23.2012 2.00000
47 -23.1761 2.00000
48 -23.1735 2.00000
49 -23.1191 2.00000
50 -23.1174 2.00000
51 -23.0665 2.00000
52 -23.0651 2.00000
53 -23.0370 2.00000
54 -23.0348 2.00000
55 -23.0188 2.00000
56 -23.0170 2.00000
57 -22.8998 2.00000
58 -22.8996 2.00000
59 -22.8217 2.00000
60 -22.8212 2.00000
61 -22.7193 2.00000
62 -22.7192 2.00000
63 -22.6836 2.00000
64 -22.6832 2.00000
65 -22.5637 2.00000
66 -22.5637 2.00000
67 -22.3958 2.00000
68 -22.3957 2.00000
69 -22.3637 2.00000
70 -22.3636 2.00000
71 -22.3240 2.00000
72 -22.3234 2.00000
73 -22.2996 2.00000
74 -22.2991 2.00000
75 -22.2711 2.00000
76 -22.2711 2.00000
77 -22.0143 2.00000
78 -22.0142 2.00000
79 -21.9611 2.00000
80 -21.9611 2.00000
81 -14.2395 2.00000
82 -14.2393 2.00000
83 -13.1919 2.00000
84 -13.1914 2.00000
85 -12.9387 2.00000
86 -12.9377 2.00000
87 -12.6976 2.00000
88 -12.6939 2.00000
89 -12.6612 2.00000
90 -12.6605 2.00000
91 -12.5887 2.00000
92 -12.5882 2.00000
93 -12.3514 2.00000
94 -12.3502 2.00000
95 -12.2070 2.00000
96 -12.2048 2.00000
97 -11.9397 2.00000
98 -11.9290 2.00000
99 -11.8889 2.00000
100 -11.8770 2.00000
101 -11.8347 2.00000
102 -11.8269 2.00000
103 -11.7677 2.00000
104 -11.7364 2.00000
105 -11.7047 2.00000
106 -11.6997 2.00000
107 -11.6337 2.00000
108 -11.6254 2.00000
109 -11.5294 2.00000
110 -11.5083 2.00000
111 -11.4693 2.00000
112 -11.4466 2.00000
113 -11.3969 2.00000
114 -11.3961 2.00000
115 -11.3648 2.00000
116 -11.3642 2.00000
117 -11.3083 2.00000
118 -11.3002 2.00000
119 -11.2571 2.00000
120 -11.2402 2.00000
121 -11.1565 2.00000
122 -11.1482 2.00000
123 -11.0633 2.00000
124 -11.0621 2.00000
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443 5.2338 0.00000
444 5.2569 0.00000
445 5.2738 0.00000
446 5.3015 0.00000
447 5.3076 0.00000
448 5.3619 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
43.562 50.034 0.008 -0.015 0.001 0.011 -0.020 0.001
50.034 57.472 0.009 -0.017 0.001 0.013 -0.023 0.001
0.008 0.009 8.860 0.002 0.002 11.999 0.003 0.002
-0.015 -0.017 0.002 8.862 -0.003 0.003 12.002 -0.004
0.001 0.001 0.002 -0.003 8.869 0.002 -0.004 12.011
0.011 0.013 11.999 0.003 0.002 16.271 0.004 0.003
-0.020 -0.023 0.003 12.002 -0.004 0.004 16.274 -0.005
0.001 0.001 0.002 -0.004 12.011 0.003 -0.005 16.286
total augmentation occupancy for first ion, spin component: 1
56.260 -44.898 -0.362 1.291 0.569 0.296 -0.913 -0.342
-44.898 36.769 0.273 -1.016 -0.468 -0.236 0.733 0.277
-0.362 0.273 9.011 0.667 0.523 -4.483 -0.401 -0.320
1.291 -1.016 0.667 9.485 -0.914 -0.401 -4.761 0.559
0.569 -0.468 0.523 -0.914 10.850 -0.320 0.559 -5.592
0.296 -0.236 -4.483 -0.401 -0.320 2.381 0.246 0.195
-0.913 0.733 -0.401 -4.761 0.559 0.246 2.556 -0.341
-0.342 0.277 -0.320 0.559 -5.592 0.195 -0.341 3.060
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102356
Edisp (eV): -9.58918
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 137537.55855139716.12390************ 0.00000 -0.00000 -267.76044
Hartree148037.40675148902.44906************ -0.00000 -0.00000 49.54647
E(xc) -2946.19579 -2937.66925 -2942.30429 -0.00000 0.00000 -1.28419
Local ************************280554.79177 -0.00000 -0.00000 120.67920
n-local -1695.92683 -1693.40185 -1691.61527 -0.00000 -0.00000 -6.85312
augment 437.81155 412.63186 424.51157 0.00000 -0.00000 6.62274
Kinetic 12458.78651 12085.91530 12257.50086 0.00000 0.00000 99.74088
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.56279 -12.70837 -10.15653 -0.00000 0.00000 -0.30484
-------------------------------------------------------------------------------------
Total -6.69227 -0.92151 -5.46895 0.00000 0.00000 0.38670
in kB -2.34244 -0.32255 -1.91425 0.00000 0.00000 0.13535
external pressure = -1.53 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.652E+02 0.600E-10 0.213E+02 -.254E-12 -.104E-12 -.281E-11 -.652E+02 0.000E+00 -.213E+02 -.248E-03 -.863E-13 -.909E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.10596 4.98671 4.09056 -0.204970 0.019735 -0.216090
21.90641 2.22376 4.09056 -0.204970 -0.019735 -0.216090
1.36353 1.38923 4.36457 -0.034174 -0.104975 -0.122314
15.16398 5.82124 4.36457 -0.034174 0.104975 -0.122314
10.95399 1.37038 8.55170 -0.307527 0.000677 0.175766
24.75444 5.84009 8.55170 -0.307527 -0.000677 0.175766
3.82149 4.99281 8.59215 0.238763 0.071618 -0.098071
17.62194 2.21766 8.59215 0.238763 -0.071618 -0.098071
2.09397 2.50080 5.07821 0.042388 0.168283 0.019498
15.89442 4.70967 5.07821 0.042388 -0.168283 0.019498
7.25446 5.04911 5.28090 0.220699 -0.029030 0.140254
21.05491 2.16136 5.28090 0.220699 0.029030 0.140254
9.55022 5.18392 4.28836 -0.165777 0.019800 0.102943
23.35067 2.02655 4.28836 -0.165777 -0.019800 0.102943
7.84485 3.70875 3.33398 0.094190 0.262070 0.093231
21.64530 3.50172 3.33398 0.094190 -0.262070 0.093231
26.17601 6.94938 3.18584 -0.111658 -0.102888 0.000204
12.37556 0.26109 3.18584 -0.111658 0.102888 0.000204
0.97899 3.33306 7.50753 -0.001124 -0.000196 0.053408
14.77944 3.87741 7.50753 -0.001124 0.000196 0.053408
26.90489 4.15193 3.35631 -0.178607 0.151210 0.014952
13.10444 3.05854 3.35631 -0.178607 -0.151210 0.014952
10.38042 2.50286 2.80688 -0.034661 -0.221939 0.031995
24.18087 4.70761 2.80688 -0.034661 0.221939 0.031995
4.69373 2.73571 5.96224 -0.079818 -0.141870 -0.266459
18.49418 4.47476 5.96224 -0.079818 0.141870 -0.266459
4.99150 3.19481 3.39292 -0.049559 0.293454 -0.117186
18.79195 4.01566 3.39292 -0.049559 -0.293454 -0.117186
2.21529 5.05265 4.10006 0.178136 0.097177 0.114000
16.01574 2.15782 4.10006 0.178136 -0.097177 0.114000
4.55642 6.02048 9.33864 -0.085415 0.032873 0.014711
18.35687 1.18999 9.33864 -0.085415 -0.032873 0.014711
7.69924 6.20291 3.17832 -0.166822 -0.107151 -0.103536
21.49969 1.00756 3.17832 -0.166822 0.107151 -0.103536
10.13859 2.43130 7.87960 -0.051135 0.083945 0.048854
23.93904 4.77917 7.87960 -0.051135 -0.083945 0.048854
1.88214 1.15687 3.02269 0.069771 0.022214 0.005675
15.68259 6.05360 3.02269 0.069771 -0.022214 0.005675
10.64219 1.20575 9.96276 0.094127 -0.031591 -0.179455
24.44264 6.00472 9.96276 0.094127 0.031591 -0.179455
4.37698 4.92977 7.17009 -0.016735 -0.019315 0.066078
18.17743 2.28070 7.17009 -0.016735 0.019315 0.066078
27.50184 1.77851 4.34561 -0.108238 0.002023 0.035168
13.70139 5.43196 4.34561 -0.108238 -0.002023 0.035168
12.42034 1.76630 8.38133 0.182113 0.089919 0.033211
26.22079 5.44417 8.38133 0.182113 -0.089919 0.033211
2.36780 5.33428 8.50843 -0.153478 0.095401 0.026623
16.16825 1.87619 8.50843 -0.153478 -0.095401 0.026623
1.47946 0.14418 5.20662 0.048496 -0.095566 0.021353
15.27991 7.06629 5.20662 0.048496 0.095566 0.021353
10.74977 0.09891 7.77349 -0.034847 -0.146337 -0.097159
24.55022 7.11156 7.77349 -0.034847 0.146337 -0.097159
3.93672 3.63679 9.18446 0.031206 -0.131819 0.043453
17.73717 3.57368 9.18446 0.031206 0.131819 0.043453
11.13807 3.42616 5.58437 0.056965 -0.122498 0.049116
24.93852 3.78431 5.58437 0.056965 0.122498 0.049116
1.84495 0.60978 7.90004 -0.003599 -0.008734 0.077052
15.64540 6.60069 7.90004 -0.003599 0.008734 0.077052
10.28640 0.58755 5.16435 0.055505 0.065696 -0.020956
24.08685 6.62292 5.16435 0.055505 -0.065696 -0.020956
12.75893 4.13025 9.59575 -0.006924 0.047575 0.010912
26.55938 3.08022 9.59575 -0.006924 -0.047575 0.010912
26.95889 5.74121 5.83605 0.033112 0.009380 -0.021072
13.15844 1.46926 5.83605 0.033112 -0.009380 -0.021072
12.90890 5.91193 7.24489 0.042919 0.005306 -0.033124
26.70935 1.29854 7.24489 0.042919 -0.005306 -0.033124
1.78779 2.47602 10.22973 0.063295 -0.089048 0.051287
15.58824 4.73445 10.22973 0.063295 0.089048 0.051287
5.23948 6.27438 3.08384 -0.063179 0.142953 -0.035084
19.03993 0.93609 3.08384 -0.063179 -0.142953 -0.035084
7.35505 6.66491 9.96085 0.092809 0.192584 0.132721
21.15550 0.54556 9.96085 0.092809 -0.192584 0.132721
7.51669 2.77347 7.13125 0.067419 0.122825 -0.007479
21.31714 4.43700 7.13125 0.067419 -0.122825 -0.007479
7.44835 7.18207 7.39165 -0.022867 -0.048864 -0.096468
21.24880 0.02840 7.39165 -0.022867 0.048864 -0.096468
4.75650 7.17456 5.86942 0.082787 0.098844 0.013041
18.55695 0.03591 5.86942 0.082787 -0.098844 0.013041
6.98141 3.46777 10.36875 0.308810 0.113944 -0.268474
20.78186 3.74270 10.36875 0.308810 -0.113944 -0.268474
5.20348 1.38189 8.48470 0.001786 -0.054776 0.013623
19.00393 5.82858 8.48470 0.001786 0.054776 0.013623
6.86216 1.36984 4.62411 0.104019 -0.123127 0.056936
20.66261 5.84063 4.62411 0.104019 0.123127 0.056936
9.26399 4.94478 8.31722 -0.067962 0.041567 0.020816
23.06444 2.26569 8.31722 -0.067962 -0.041567 0.020816
13.47944 7.00117 9.92934 0.028722 -0.103351 -0.033296
27.27989 0.20930 9.92934 0.028722 0.103351 -0.033296
26.89636 6.68411 2.59262 0.127393 -0.098591 -0.099298
13.09591 0.52636 2.59262 0.127393 0.098591 -0.099298
1.39701 3.03762 6.66689 -0.001120 0.081596 -0.006993
15.19746 4.17285 6.66689 -0.001120 -0.081596 -0.006993
26.55074 0.54692 3.64348 0.034036 0.086935 0.071888
12.75029 6.66355 3.64348 0.034036 -0.086935 0.071888
1.49398 4.12279 7.85023 -0.048370 -0.048706 -0.028717
15.29443 3.08768 7.85023 -0.048370 0.048706 -0.028717
27.16765 3.31132 3.83832 0.051729 -0.130531 -0.027787
13.36720 3.89915 3.83832 0.051729 0.130531 -0.027787
26.42688 3.82532 2.57751 -0.064899 -0.062145 -0.145179
12.62643 3.38515 2.57751 -0.064899 0.062145 -0.145179
9.55426 2.98714 3.06074 0.020713 -0.001888 -0.112181
23.35471 4.22333 3.06074 0.020713 0.001888 -0.112181
23.87772 5.43590 2.23414 0.078412 -0.045319 0.106316
10.07727 1.77457 2.23414 0.078412 0.045319 0.106316
26.68676 1.75742 6.38560 -0.072273 0.048581 0.018738
12.88631 5.45305 6.38560 -0.072273 -0.048581 0.018738
3.77153 2.37943 5.88906 0.076321 -0.103458 -0.027107
17.57198 4.83104 5.88906 0.076321 0.103458 -0.027107
4.59087 3.60410 6.50138 0.053019 0.232425 0.072437
18.39132 3.60637 6.50138 0.053019 -0.232425 0.072437
5.95195 3.32011 3.19423 0.142086 -0.104781 0.068328
19.75240 3.89036 3.19423 0.142086 0.104781 0.068328
4.94749 2.87289 4.35653 0.143543 -0.136607 0.161708
18.74794 4.33758 4.35653 0.143543 0.136607 0.161708
1.86435 4.23093 4.53134 -0.020091 -0.094686 0.009853
15.66480 2.97954 4.53134 -0.020091 0.094686 0.009853
7.38269 2.15386 4.34040 0.069507 0.050863 0.054190
21.18314 5.05661 4.34040 0.069507 -0.050863 0.054190
10.73415 3.17503 6.46583 0.061925 0.006746 -0.013374
24.53460 4.03544 6.46583 0.061925 -0.006746 -0.013374
10.55982 4.10376 5.16641 -0.128000 0.078369 0.079262
24.36027 3.10671 5.16641 -0.128000 -0.078369 0.079262
2.03087 6.87864 8.19751 0.016512 0.123134 0.041442
15.83132 0.33183 8.19751 0.016512 -0.123134 0.041442
10.09003 6.93465 4.74249 -0.025131 -0.114303 0.032238
23.89048 0.27582 4.74249 -0.025131 0.114303 0.032238
12.66579 3.25059 9.12213 -0.028165 -0.004548 -0.076169
26.46624 3.95988 9.12213 -0.028165 0.004548 -0.076169
1.76265 0.53284 6.92007 0.003239 -0.064286 0.016797
15.56310 6.67763 6.92007 0.003239 0.064286 0.016797
10.35635 0.40435 6.14864 -0.033047 -0.009634 0.024131
24.15680 6.80612 6.14864 -0.033047 0.009634 0.024131
12.65736 3.92204 10.53693 0.062621 0.002476 0.036238
26.45781 3.28843 10.53693 0.062621 -0.002476 0.036238
-0.06479 6.53796 5.81405 -0.005023 -0.094508 -0.023071
13.73566 0.67251 5.81405 -0.005023 0.094508 -0.023071
12.04161 6.38728 7.40033 0.060461 -0.033557 0.013047
25.84206 0.82319 7.40033 0.060461 0.033557 0.013047
2.59838 2.93746 9.85059 -0.091751 0.028902 0.061810
16.39883 4.27301 9.85059 -0.091751 -0.028902 0.061810
12.94007 1.65290 6.79603 0.040927 -0.042798 0.024300
26.74052 5.55757 6.79603 0.040927 0.042798 0.024300
6.59202 6.24957 3.06777 -0.009179 -0.162612 0.100405
20.39247 0.96090 3.06777 -0.009179 0.162612 0.100405
6.52060 6.15854 10.03470 -0.150910 -0.090588 0.024622
20.32105 1.05193 10.03470 -0.150910 0.090588 0.024622
8.42125 2.51548 7.45817 -0.039461 0.005388 -0.021545
22.22170 4.69499 7.45817 -0.039461 -0.005388 -0.021545
4.89794 -0.09891 2.73951 -0.006202 0.292282 -0.101172
18.69839 0.09891 2.73951 -0.006202 -0.292282 -0.101172
7.27557 0.20726 10.57557 0.048062 -0.142793 -0.136214
21.07602 7.00321 10.57557 0.048062 0.142793 -0.136214
7.60328 3.68406 6.78229 -0.074249 -0.051539 0.049989
21.40373 3.52641 6.78229 -0.074249 0.051539 0.049989
7.68438 6.33924 6.96347 0.003372 0.020694 0.006361
21.48483 0.87123 6.96347 0.003372 -0.020694 0.006361
4.62744 6.32693 6.39893 0.004473 -0.066752 -0.008884
18.42789 0.88354 6.39893 0.004473 0.066752 -0.008884
6.61080 2.57824 10.25680 -0.200382 -0.041493 -0.165036
20.41125 4.63223 10.25680 -0.200382 0.041493 -0.165036
7.46304 7.01245 8.39004 -0.030677 0.001416 0.004378
21.26349 0.19802 8.39004 -0.030677 -0.001416 0.004378
4.99866 6.92565 4.95501 0.103952 -0.085209 -0.071572
18.79911 0.28482 4.95501 0.103952 0.085209 -0.071572
7.43486 3.63525 9.51241 -0.055037 0.049242 0.334741
21.23531 3.57522 9.51241 -0.055037 -0.049242 0.334741
4.72207 0.57008 8.78038 0.109051 0.019303 0.043868
18.52252 6.64039 8.78038 0.109051 -0.019303 0.043868
7.34439 0.58822 4.28045 0.061629 -0.018422 0.017962
21.14484 6.62225 4.28045 0.061629 0.018422 0.017962
9.85132 4.22959 8.63345 -0.087704 -0.005320 -0.169392
23.65177 2.98088 8.63345 -0.087704 0.005320 -0.169392
1.86438 5.88724 4.55784 0.021339 0.054592 -0.089028
15.66483 1.32323 4.55784 0.021339 -0.054592 -0.089028
9.70076 5.78552 8.56401 -0.075212 -0.037182 -0.122680
23.50121 1.42495 8.56401 -0.075212 0.037182 -0.122680
4.67218 2.19536 8.69413 -0.006783 -0.028546 0.102457
18.47263 5.01511 8.69413 -0.006783 0.028546 0.102457
12.62805 6.90380 10.39504 -0.017446 -0.049297 0.025021
26.42850 0.30667 10.39504 -0.017446 0.049297 0.025021
13.29659 0.58393 9.35298 0.046919 0.059768 -0.029434
27.09704 6.62654 9.35298 0.046919 -0.059768 -0.029434
15.90819 5.26852 10.97615 -0.092642 0.013435 -0.137724
2.10774 1.94195 10.97615 -0.092642 -0.013435 -0.137724
11.75184 1.85666 4.43673 -0.056446 -0.060504 -0.014106
25.55229 5.35381 4.43673 -0.056446 0.060504 -0.014106
4.03335 4.89173 3.48288 -0.264444 -0.085695 0.181263
17.83380 2.31874 3.48288 -0.264444 0.085695 0.181263
6.12686 1.33007 6.66018 0.089160 -0.064685 0.093388
19.92731 5.88040 6.66018 0.089160 0.064685 0.093388
14.21531 5.39491 8.77523 -0.034720 -0.021202 -0.001170
0.41486 1.81556 8.77523 -0.034720 0.021202 -0.001170
-----------------------------------------------------------------------------------
total drift: -0.000970 0.000000 -0.001465
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1009.8392314514 eV
energy without entropy= -1009.8392314514 energy(sigma->0) = -1009.83923145
d Force = 0.1195015E+00[ 0.379E-01, 0.201E+00] d Energy = 0.1188995E+00 0.602E-03
d Force =-0.1124798E+03[-0.111E+03,-0.114E+03] d Ewald =-0.1124867E+03 0.693E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.118899 1 .order -0.119501 -0.201111 -0.037891
(g-gl).g = 0.435E+00 g.g = 0.461E+00 gl.gl = 0.449E+00
g(Force) = 0.461E+00 g(Stress)= 0.000E+00 ortho =-0.465E-02
gamma = 0.96914
trial = 0.44098
opt step = 0.54624 (harmonic = 0.54336) maximal distance =0.04473508
next E = -1009.843745 (d E = -0.12341)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.9847176E-02 (-0.5564174E+00)
number of electron 640.0000042 magnetization
augmentation part 48.6798210 magnetization
free energy = -0.100024019677E+04 energy without entropy= -0.100024019677E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1017943E-01 (-0.1134883E-01)
number of electron 640.0000042 magnetization
augmentation part 48.6804809 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9865
0.9865
free energy = -0.100025037620E+04 energy without entropy= -0.100025037620E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.7302267E-03 (-0.1925936E-03)
number of electron 640.0000042 magnetization
augmentation part 48.6806293 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4269
1.0558 1.7980
free energy = -0.100024964598E+04 energy without entropy= -0.100024964598E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.2119462E-03 (-0.1320560E-03)
number of electron 640.0000042 magnetization
augmentation part 48.6809703 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3915
2.1794 0.9976 0.9976
free energy = -0.100024943403E+04 energy without entropy= -0.100024943403E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.8256597E-05 (-0.2398553E-04)
number of electron 640.0000042 magnetization
augmentation part 48.6808820 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3729
2.4146 1.1105 1.1105 0.8559
free energy = -0.100024944229E+04 energy without entropy= -0.100024944229E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.6158487E-05 (-0.4228068E-05)
number of electron 640.0000042 magnetization
augmentation part 48.6808820 magnetization
free energy = -0.100024944845E+04 energy without entropy= -0.100024944845E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.4586 2 -99.4586 3 -98.7666 4 -98.7666 5 -98.1496
6 -98.1496 7 -98.3152 8 -98.3152 9 -78.6357 10 -78.6357
11 -78.8533 12 -78.8533 13 -79.0826 14 -79.0826 15 -79.1336
16 -79.1336 17 -79.4628 18 -79.4628 19 -78.3061 20 -78.3061
21 -79.2625 22 -79.2625 23 -79.7894 24 -79.7894 25 -79.3356
26 -79.3356 27 -80.1913 28 -80.1913 29 -79.9846 30 -79.9846
31 -77.7430 32 -77.7430 33 -79.6882 34 -79.6882 35 -77.9274
36 -77.9274 37 -78.0596 38 -78.0596 39 -77.4221 40 -77.4221
41 -78.1403 42 -78.1403 43 -78.5134 44 -78.5134 45 -78.0843
46 -78.0843 47 -77.9840 48 -77.9840 49 -78.5604 50 -78.5604
51 -77.9517 52 -77.9517 53 -77.9911 54 -77.9911 55 -78.7028
56 -78.7028 57 -78.1407 58 -78.1407 59 -78.8274 60 -78.8274
61 -78.7103 62 -78.7103 63 -78.5792 64 -78.5792 65 -78.4147
66 -78.4147 67 -78.7319 68 -78.7319 69 -79.1884 70 -79.1884
71 -78.2860 72 -78.2860 73 -78.7443 74 -78.7443 75 -78.2978
76 -78.2978 77 -78.8308 78 -78.8308 79 -77.2838 80 -77.2838
81 -78.4472 82 -78.4472 83 -79.4827 84 -79.4827 85 -77.3840
86 -77.3840 87 -78.8508 88 -78.8508 89 -43.5332 90 -43.5332
91 -42.0793 92 -42.0793 93 -42.4915 94 -42.4915 95 -41.4886
96 -41.4886 97 -42.2629 98 -42.2629 99 -43.3911 100 -43.3911
101 -43.0801 102 -43.0801 103 -43.7420 104 -43.7420 105 -42.3386
106 -42.3386 107 -42.7614 108 -42.7614 109 -41.8941 110 -41.8941
111 -43.6527 112 -43.6527 113 -42.9974 114 -42.9974 115 -43.2040
116 -43.2040 117 -43.0901 118 -43.0901 119 -41.8450 120 -41.8450
121 -42.3155 122 -42.3155 123 -41.3172 124 -41.3172 125 -42.5464
126 -42.5464 127 -41.7070 128 -41.7070 129 -41.8354 130 -41.8354
131 -41.8719 132 -41.8719 133 -42.8599 134 -42.8599 135 -42.2112
136 -42.2112 137 -41.5475 138 -41.5475 139 -41.6786 140 -41.6786
141 -41.6903 142 -41.6903 143 -41.7803 144 -41.7803 145 -41.8328
146 -41.8328 147 -41.8983 148 -41.8983 149 -43.6180 150 -43.6180
151 -42.2760 152 -42.2760 153 -42.4328 154 -42.4328 155 -42.1928
156 -42.1928 157 -41.8310 158 -41.8310 159 -41.5287 160 -41.5287
161 -41.1410 162 -41.1410 163 -42.8451 164 -42.8451 165 -41.1126
166 -41.1126 167 -41.8732 168 -41.8732 169 -43.1513 170 -43.1513
171 -41.2679 172 -41.2679 173 -42.6575 174 -42.6575 175 -41.1921
176 -41.1921 177 -41.7470 178 -41.7470 179 -42.7503 180 -42.7503
181 -42.0365 182 -42.0365 183 -42.8469 184 -42.8469 185 -42.9243
186 -42.9243 187 -44.9823 188 -44.9823 189 -42.6694 190 -42.6694
191 -42.3700 192 -42.3700
E-fermi : -3.6530 XC(G=0): -3.5744 alpha+bet : -2.5444
Fermi energy: -3.6530035445
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.8099 2.00000
2 -27.8099 2.00000
3 -27.1370 2.00000
4 -27.1370 2.00000
5 -26.7057 2.00000
6 -26.7057 2.00000
7 -26.5751 2.00000
8 -26.5751 2.00000
9 -24.8997 2.00000
10 -24.8997 2.00000
11 -24.4622 2.00000
12 -24.4619 2.00000
13 -24.4456 2.00000
14 -24.4451 2.00000
15 -24.2392 2.00000
16 -24.2390 2.00000
17 -24.2008 2.00000
18 -24.2007 2.00000
19 -24.0779 2.00000
20 -24.0777 2.00000
21 -23.9689 2.00000
22 -23.9682 2.00000
23 -23.9442 2.00000
24 -23.9427 2.00000
25 -23.8716 2.00000
26 -23.8715 2.00000
27 -23.6128 2.00000
28 -23.6127 2.00000
29 -23.5576 2.00000
30 -23.5562 2.00000
31 -23.5342 2.00000
32 -23.5328 2.00000
33 -23.4317 2.00000
34 -23.4313 2.00000
35 -23.4099 2.00000
36 -23.4092 2.00000
37 -23.3659 2.00000
38 -23.3631 2.00000
39 -23.3546 2.00000
40 -23.3506 2.00000
41 -23.3279 2.00000
42 -23.3238 2.00000
43 -23.2582 2.00000
44 -23.2572 2.00000
45 -23.2059 2.00000
46 -23.2045 2.00000
47 -23.1776 2.00000
48 -23.1749 2.00000
49 -23.1319 2.00000
50 -23.1301 2.00000
51 -23.0685 2.00000
52 -23.0670 2.00000
53 -23.0402 2.00000
54 -23.0382 2.00000
55 -23.0197 2.00000
56 -23.0181 2.00000
57 -22.8962 2.00000
58 -22.8960 2.00000
59 -22.8182 2.00000
60 -22.8178 2.00000
61 -22.7232 2.00000
62 -22.7231 2.00000
63 -22.6850 2.00000
64 -22.6845 2.00000
65 -22.5515 2.00000
66 -22.5514 2.00000
67 -22.3918 2.00000
68 -22.3916 2.00000
69 -22.3748 2.00000
70 -22.3747 2.00000
71 -22.3295 2.00000
72 -22.3291 2.00000
73 -22.3082 2.00000
74 -22.3077 2.00000
75 -22.2765 2.00000
76 -22.2764 2.00000
77 -22.0267 2.00000
78 -22.0266 2.00000
79 -21.9715 2.00000
80 -21.9715 2.00000
81 -14.2453 2.00000
82 -14.2451 2.00000
83 -13.1918 2.00000
84 -13.1913 2.00000
85 -12.9436 2.00000
86 -12.9426 2.00000
87 -12.7168 2.00000
88 -12.7148 2.00000
89 -12.6665 2.00000
90 -12.6655 2.00000
91 -12.6107 2.00000
92 -12.6104 2.00000
93 -12.3449 2.00000
94 -12.3435 2.00000
95 -12.1986 2.00000
96 -12.1963 2.00000
97 -11.9418 2.00000
98 -11.9307 2.00000
99 -11.8896 2.00000
100 -11.8768 2.00000
101 -11.8358 2.00000
102 -11.8275 2.00000
103 -11.7700 2.00000
104 -11.7387 2.00000
105 -11.7066 2.00000
106 -11.7013 2.00000
107 -11.6382 2.00000
108 -11.6305 2.00000
109 -11.5298 2.00000
110 -11.5092 2.00000
111 -11.4719 2.00000
112 -11.4499 2.00000
113 -11.3979 2.00000
114 -11.3972 2.00000
115 -11.3651 2.00000
116 -11.3634 2.00000
117 -11.3066 2.00000
118 -11.2989 2.00000
119 -11.2577 2.00000
120 -11.2411 2.00000
121 -11.1610 2.00000
122 -11.1528 2.00000
123 -11.0668 2.00000
124 -11.0659 2.00000
125 -11.0073 2.00000
126 -10.9939 2.00000
127 -10.9126 2.00000
128 -10.8939 2.00000
129 -10.8583 2.00000
130 -10.8365 2.00000
131 -10.7991 2.00000
132 -10.7960 2.00000
133 -10.6539 2.00000
134 -10.6448 2.00000
135 -10.5884 2.00000
136 -10.5826 2.00000
137 -10.4780 2.00000
138 -10.4701 2.00000
139 -10.3675 2.00000
140 -10.3328 2.00000
141 -10.2975 2.00000
142 -10.2897 2.00000
143 -10.2818 2.00000
144 -10.2752 2.00000
145 -9.9974 2.00000
146 -9.9717 2.00000
147 -9.9461 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
43.562 50.035 0.009 -0.014 0.001 0.012 -0.019 0.001
50.035 57.473 0.010 -0.016 0.001 0.013 -0.022 0.001
0.009 0.010 8.860 0.002 0.002 12.000 0.003 0.002
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0.001 0.001 0.002 -0.003 8.869 0.002 -0.004 12.012
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total augmentation occupancy for first ion, spin component: 1
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-0.321 0.261 -0.311 0.569 -5.612 0.190 -0.347 3.072
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102398
Edisp (eV): -9.59425
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 137563.71741139742.80265************ 0.00000 0.00000 -264.30337
Hartree148054.29120148924.59279************ -0.00000 -0.00000 49.38439
E(xc) -2946.24687 -2937.73429 -2942.41664 0.00000 0.00000 -1.26953
Local ************************280594.47754 -0.00000 0.00000 118.65665
n-local -1695.89083 -1693.61345 -1691.85524 -0.00000 -0.00000 -6.79802
augment 437.76898 412.58162 424.67035 0.00000 -0.00000 6.52340
Kinetic 12457.95738 12085.42824 12260.03710 0.00000 0.00000 98.25663
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.55232 -12.70168 -10.15866 -0.00000 0.00000 -0.30141
-------------------------------------------------------------------------------------
Total -6.09117 -0.77509 -5.40436 0.00000 0.00000 0.14873
in kB -2.13204 -0.27130 -1.89165 0.00000 0.00000 0.05206
external pressure = -1.43 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.659E+02 0.107E-09 0.206E+02 -.123E-11 0.145E-13 0.622E-11 -.658E+02 0.000E+00 -.207E+02 -.239E-01 0.188E-11 0.578E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.10369 4.98812 4.08942 -0.174027 -0.042406 -0.288109
21.90414 2.22235 4.08942 -0.174027 0.042406 -0.288109
1.36264 1.38843 4.36590 -0.078390 -0.090660 -0.163273
15.16309 5.82204 4.36590 -0.078390 0.090660 -0.163273
10.95621 1.37003 8.55085 -0.392234 -0.001593 0.258792
24.75666 5.84044 8.55085 -0.392234 0.001593 0.258792
3.82048 4.99259 8.59051 0.358005 0.058150 -0.041032
17.62093 2.21788 8.59051 0.358005 -0.058150 -0.041032
2.09182 2.50025 5.07936 0.060531 0.181791 0.026843
15.89227 4.71022 5.07936 0.060531 -0.181791 0.026843
7.24936 5.05049 5.27574 0.186631 -0.029812 0.208404
21.04981 2.15998 5.27574 0.186631 0.029812 0.208404
9.54742 5.18421 4.28967 -0.147634 0.026448 0.113002
23.34787 2.02626 4.28967 -0.147634 -0.026448 0.113002
7.84502 3.70973 3.33092 0.090158 0.284671 0.115000
21.64547 3.50074 3.33092 0.090158 -0.284671 0.115000
26.17746 6.94796 3.18468 -0.147272 -0.091191 0.032282
12.37701 0.26251 3.18468 -0.147272 0.091191 0.032282
0.97890 3.33222 7.50824 0.018379 0.000058 0.009977
14.77935 3.87825 7.50824 0.018379 -0.000058 0.009977
26.90163 4.15084 3.35403 -0.162965 0.173968 0.028557
13.10118 3.05963 3.35403 -0.162965 -0.173968 0.028557
10.38103 2.50196 2.80681 -0.038552 -0.316483 -0.039901
24.18148 4.70851 2.80681 -0.038552 0.316483 -0.039901
4.69379 2.73434 5.96771 -0.109254 -0.194069 -0.310764
18.49424 4.47613 5.96771 -0.109254 0.194069 -0.310764
4.99846 3.19712 3.39708 -0.174574 0.316453 -0.175893
18.79891 4.01335 3.39708 -0.174574 -0.316453 -0.175893
2.21164 5.05419 4.10000 0.255639 0.064726 0.055101
16.01209 2.15628 4.10000 0.255639 -0.064726 0.055101
4.55620 6.01987 9.33876 -0.110212 0.016144 -0.011547
18.35665 1.19060 9.33876 -0.110212 -0.016144 -0.011547
7.69862 6.20334 3.17673 -0.146225 -0.080891 -0.130607
21.49907 1.00713 3.17673 -0.146225 0.080891 -0.130607
10.13845 2.43104 7.88099 -0.041555 0.082522 0.050159
23.93890 4.77943 7.88099 -0.041555 -0.082522 0.050159
1.88138 1.15564 3.02394 0.078303 0.022514 0.014989
15.68183 6.05483 3.02394 0.078303 -0.022514 0.014989
10.64515 1.20338 9.96338 0.110133 -0.024734 -0.246455
24.44560 6.00709 9.96338 0.110133 0.024734 -0.246455
4.37790 4.92898 7.16984 -0.018316 -0.004139 0.053622
18.17835 2.28149 7.16984 -0.018316 0.004139 0.053622
27.50035 1.77797 4.34463 -0.082137 -0.002460 0.042065
13.69990 5.43250 4.34463 -0.082137 0.002460 0.042065
12.42034 1.76705 8.38042 0.229231 0.098074 0.021245
26.22079 5.44342 8.38042 0.229231 -0.098074 0.021245
2.36912 5.33398 8.50560 -0.238400 0.119091 0.023644
16.16957 1.87649 8.50560 -0.238400 -0.119091 0.023644
1.47775 0.14397 5.20788 0.053059 -0.103671 0.038208
15.27820 7.06650 5.20788 0.053059 0.103671 0.038208
10.75049 0.09969 7.77182 -0.028414 -0.163061 -0.105998
24.55094 7.11078 7.77182 -0.028414 0.163061 -0.105998
3.93615 3.63652 9.18410 0.022632 -0.115311 0.032548
17.73660 3.57395 9.18410 0.022632 0.115311 0.032548
11.13923 3.42604 5.58548 0.031294 -0.093799 0.034241
24.93968 3.78443 5.58548 0.031294 0.093799 0.034241
1.84616 0.61146 7.90153 -0.001897 -0.042540 0.060014
15.64661 6.59901 7.90153 -0.001897 0.042540 0.060014
10.28652 0.58694 5.16270 0.051327 0.057460 -0.011936
24.08697 6.62353 5.16270 0.051327 -0.057460 -0.011936
12.75748 4.13012 9.59513 -0.004014 0.066393 0.035250
26.55793 3.08035 9.59513 -0.004014 -0.066393 0.035250
26.95900 5.74075 5.83565 0.043266 0.020409 -0.017266
13.15855 1.46972 5.83565 0.043266 -0.020409 -0.017266
12.91086 5.91279 7.24370 0.003780 0.027980 -0.018869
26.71131 1.29768 7.24370 0.003780 -0.027980 -0.018869
1.78665 2.47832 10.22991 0.093389 -0.157278 0.142380
15.58710 4.73215 10.22991 0.093389 0.157278 0.142380
5.23973 6.27581 3.09132 -0.036634 0.066293 -0.022247
19.04018 0.93466 3.09132 -0.036634 -0.066293 -0.022247
7.35605 6.66329 9.96137 0.128233 0.312131 0.208125
21.15650 0.54718 9.96137 0.128233 -0.312131 0.208125
7.51717 2.77401 7.12833 0.090592 0.115160 0.004822
21.31762 4.43646 7.12833 0.090592 -0.115160 0.004822
7.44891 7.18214 7.39331 -0.020616 -0.055235 -0.123793
21.24936 0.02833 7.39331 -0.020616 0.055235 -0.123793
4.75702 7.17345 5.86733 0.074753 0.131900 0.062923
18.55747 0.03702 5.86733 0.074753 -0.131900 0.062923
6.98149 3.46517 10.37149 0.367779 0.222815 -0.277254
20.78194 3.74530 10.37149 0.367779 -0.222815 -0.277254
5.20447 1.38190 8.48649 -0.000458 -0.104862 0.021564
19.00492 5.82857 8.48649 -0.000458 0.104862 0.021564
6.86263 1.37001 4.62419 0.145283 -0.167187 0.033107
20.66308 5.84046 4.62419 0.145283 0.167187 0.033107
9.26212 4.94408 8.31040 -0.071702 0.061895 0.024864
23.06257 2.26639 8.31040 -0.071702 -0.061895 0.024864
13.47755 7.00038 9.92880 0.045228 -0.113987 -0.030772
27.27800 0.21009 9.92880 0.045228 0.113987 -0.030772
26.89925 6.68199 2.59497 0.159648 -0.113372 -0.127289
13.09880 0.52848 2.59497 0.159648 0.113372 -0.127289
1.39569 3.03648 6.66581 -0.017856 0.094761 0.029978
15.19614 4.17399 6.66581 -0.017856 -0.094761 0.029978
26.55063 0.54615 3.64250 0.035226 0.088951 0.071149
12.75018 6.66432 3.64250 0.035226 -0.088951 0.071149
1.49369 4.12293 7.84897 -0.051701 -0.057285 -0.029933
15.29414 3.08754 7.84897 -0.051701 0.057285 -0.029933
27.16865 3.31142 3.83477 0.047093 -0.144219 -0.021376
13.36820 3.89905 3.83477 0.047093 0.144219 -0.021376
26.42216 3.82418 2.57671 -0.076208 -0.069658 -0.159591
12.62171 3.38629 2.57671 -0.076208 0.069658 -0.159591
9.55643 2.98880 3.05696 -0.014914 0.016796 -0.097390
23.35688 4.22167 3.05696 -0.014914 -0.016796 -0.097390
23.87602 5.44113 2.23718 0.112026 -0.122752 0.164263
10.07557 1.76934 2.23718 0.112026 0.122752 0.164263
26.68601 1.76083 6.38704 -0.070317 0.055080 0.006350
12.88556 5.44964 6.38704 -0.070317 -0.055080 0.006350
3.77214 2.37605 5.89208 0.098929 -0.088930 -0.019032
17.57259 4.83442 5.89208 0.098929 0.088930 -0.019032
4.58880 3.60377 6.50195 0.054149 0.253567 0.100609
18.38925 3.60670 6.50195 0.054149 -0.253567 0.100609
5.95725 3.32489 3.20285 0.246542 -0.095285 0.043411
19.75770 3.88558 3.20285 0.246542 0.095285 0.043411
4.94946 2.86880 4.35463 0.149538 -0.154655 0.233544
18.74991 4.34167 4.35463 0.149538 0.154655 0.233544
1.86347 4.23269 4.53173 -0.043068 -0.116862 0.029758
15.66392 2.97778 4.53173 -0.043068 0.116862 0.029758
7.38431 2.15359 4.34089 0.063332 0.049699 0.059502
21.18476 5.05688 4.34089 0.063332 -0.049699 0.059502
10.73603 3.17406 6.46711 0.055565 0.011503 -0.013914
24.53648 4.03641 6.46711 0.055565 -0.011503 -0.013914
10.55855 4.10246 5.16692 -0.106640 0.053760 0.098336
24.35900 3.10801 5.16692 -0.106640 -0.053760 0.098336
2.03162 6.87941 8.19831 0.012888 0.147997 0.034403
15.83207 0.33106 8.19831 0.012888 -0.147997 0.034403
10.09095 6.93324 4.74154 -0.024344 -0.106214 0.038887
23.89140 0.27723 4.74154 -0.024344 0.106214 0.038887
12.66435 3.25106 9.12185 -0.028139 -0.019330 -0.084623
26.46480 3.95941 9.12185 -0.028139 0.019330 -0.084623
1.76032 0.53362 6.92138 0.008250 -0.061880 0.035929
15.56077 6.67685 6.92138 0.008250 0.061880 0.035929
10.35569 0.40523 6.14761 -0.033197 -0.012790 0.014251
24.15614 6.80524 6.14761 -0.033197 0.012790 0.014251
12.65821 3.92153 10.53677 0.063330 0.005373 0.022858
26.45866 3.28894 10.53677 0.063330 -0.005373 0.022858
-0.06562 6.53864 5.81353 -0.013155 -0.106726 -0.022229
13.73483 0.67183 5.81353 -0.013155 0.106726 -0.022229
12.04157 6.38647 7.39960 0.092969 -0.046411 0.011388
25.84202 0.82400 7.39960 0.092969 0.046411 0.011388
2.59744 2.93931 9.85100 -0.084221 0.033583 0.053293
16.39789 4.27116 9.85100 -0.084221 -0.033583 0.053293
12.94053 1.65363 6.79562 0.042515 -0.043932 0.020691
26.74098 5.55684 6.79562 0.042515 0.043932 0.020691
6.59285 6.24987 3.06566 -0.017610 -0.158466 0.116209
20.39330 0.96060 3.06566 -0.017610 0.158466 0.116209
6.52115 6.15973 10.03518 -0.196447 -0.118245 0.027461
20.32160 1.05074 10.03518 -0.196447 0.118245 0.027461
8.42123 2.51572 7.45827 -0.060942 0.014343 -0.032451
22.22168 4.69475 7.45827 -0.060942 -0.014343 -0.032451
4.89734 -0.10262 2.74069 -0.039197 0.378322 -0.135122
18.69779 0.10262 2.74069 -0.039197 -0.378322 -0.135122
7.27669 0.20897 10.57610 0.059215 -0.235497 -0.212969
21.07714 7.00150 10.57610 0.059215 0.235497 -0.212969
7.60352 3.68630 6.78380 -0.073876 -0.060007 0.053435
21.40397 3.52417 6.78380 -0.073876 0.060007 0.053435
7.68446 6.33940 6.96441 0.001949 0.028286 0.007090
21.48491 0.87107 6.96441 0.001949 -0.028286 0.007090
4.62868 6.32644 6.39674 0.002344 -0.079360 0.002894
18.42913 0.88403 6.39674 0.002344 0.079360 0.002894
6.60564 2.58140 10.25047 -0.242332 -0.141254 -0.182827
20.40609 4.62907 10.25047 -0.242332 0.141254 -0.182827
7.46526 7.01101 8.39095 -0.037947 0.005407 0.022826
21.26571 0.19946 8.39095 -0.037947 -0.005407 0.022826
5.00361 6.92519 4.95502 0.115775 -0.100587 -0.125936
18.80406 0.28528 4.95502 0.115775 0.100587 -0.125936
7.43834 3.63906 9.51756 -0.071529 0.038655 0.358988
21.23879 3.57141 9.51756 -0.071529 -0.038655 0.358988
4.72246 0.56891 8.78129 0.126257 0.049385 0.036436
18.52291 6.64156 8.78129 0.126257 -0.049385 0.036436
7.34701 0.58811 4.28034 0.024852 0.024533 0.039112
21.14746 6.62236 4.28034 0.024852 -0.024533 0.039112
9.84838 4.22989 8.63030 -0.079865 -0.014211 -0.167336
23.64883 2.98058 8.63030 -0.079865 0.014211 -0.167336
1.86518 5.88809 4.55832 -0.012071 0.095216 -0.057306
15.66563 1.32238 4.55832 -0.012071 -0.095216 -0.057306
9.69547 5.78570 8.56102 -0.076958 -0.047857 -0.125285
23.49592 1.42477 8.56102 -0.076958 0.047857 -0.125285
4.67321 2.19507 8.69494 -0.023149 -0.014241 0.105084
18.47366 5.01540 8.69494 -0.023149 0.014241 0.105084
12.62464 6.90349 10.39149 -0.027049 -0.048373 0.029834
26.42509 0.30698 10.39149 -0.027049 0.048373 0.029834
13.29811 0.58397 9.35351 0.044288 0.066464 -0.034336
27.09856 6.62650 9.35351 0.044288 -0.066464 -0.034336
15.91017 5.27214 10.97369 -0.131300 -0.047588 -0.217953
2.10972 1.93833 10.97369 -0.131300 0.047588 -0.217953
11.75129 1.85653 4.43821 -0.048491 -0.057146 -0.035163
25.55174 5.35394 4.43821 -0.048491 0.057146 -0.035163
4.03446 4.89256 3.48764 -0.281288 -0.105013 0.195590
17.83491 2.31791 3.48764 -0.281288 0.105013 0.195590
6.12623 1.33007 6.66118 0.095644 -0.064052 0.095194
19.92668 5.88040 6.66118 0.095644 0.064052 0.095194
14.21549 5.39433 8.77502 -0.040653 -0.021032 0.007297
0.41504 1.81614 8.77502 -0.040653 0.021032 0.007297
-----------------------------------------------------------------------------------
total drift: -0.000288 0.000000 -0.001863
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1009.8436959090 eV
energy without entropy= -1009.8436959090 energy(sigma->0) = -1009.84369591
d Force = 0.4489359E-02[-0.657E-04, 0.904E-02] d Energy = 0.4464458E-02 0.249E-04
d Force =-0.2642496E+02[-0.263E+02,-0.265E+02] d Ewald =-0.2642504E+02 0.834E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 52( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.3357860E-01 (-0.7295970E+01)
number of electron 640.0000034 magnetization
augmentation part 48.6758103 magnetization
free energy = -0.100021586369E+04 energy without entropy= -0.100021586369E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 52( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1390687E+00 (-0.1528943E+00)
number of electron 640.0000034 magnetization
augmentation part 48.6862950 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9707
0.9707
free energy = -0.100035493244E+04 energy without entropy= -0.100035493244E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 52( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.9684977E-02 (-0.2590268E-02)
number of electron 640.0000034 magnetization
augmentation part 48.6780617 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4203
1.0647 1.7758
free energy = -0.100034524746E+04 energy without entropy= -0.100034524746E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 52( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.2467547E-02 (-0.1899661E-02)
number of electron 640.0000034 magnetization
augmentation part 48.6774833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4122
2.2050 1.0158 1.0158
free energy = -0.100034277992E+04 energy without entropy= -0.100034277992E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 52( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1312475E-03 (-0.3448379E-03)
number of electron 640.0000034 magnetization
augmentation part 48.6770568 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3847
2.4702 1.1103 1.1103 0.8480
free energy = -0.100034291117E+04 energy without entropy= -0.100034291117E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 52( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1284254E-03 (-0.6428671E-04)
number of electron 640.0000034 magnetization
augmentation part 48.6767825 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3908
2.5308 1.0828 1.0828 1.1286 1.1286
free energy = -0.100034303959E+04 energy without entropy= -0.100034303959E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 52( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.8396884E-04 (-0.6529069E-05)
number of electron 640.0000034 magnetization
augmentation part 48.6772581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4332
2.6780 1.8536 1.1217 0.8772 1.0344 1.0344
free energy = -0.100034312356E+04 energy without entropy= -0.100034312356E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 52( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1021436E-03 (-0.4172424E-05)
number of electron 640.0000034 magnetization
augmentation part 48.6772511 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4081
2.6582 1.8580 1.2670 1.0658 1.0658 0.9302 1.0121
free energy = -0.100034322570E+04 energy without entropy= -0.100034322570E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 52( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.6158384E-04 (-0.1518030E-05)
number of electron 640.0000034 magnetization
augmentation part 48.6772194 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4195
2.6830 2.2328 1.2919 1.2919 1.0413 1.0413 0.8868 0.8868
free energy = -0.100034328729E+04 energy without entropy= -0.100034328729E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 52( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.5916459E-04 (-0.3522084E-06)
number of electron 640.0000034 magnetization
augmentation part 48.6772334 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5100
3.0944 2.5895 1.5111 1.5111 1.0458 1.0458 0.9183 0.9369 0.9369
free energy = -0.100034334645E+04 energy without entropy= -0.100034334645E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 52( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.5837587E-04 (-0.5379577E-06)
number of electron 640.0000034 magnetization
augmentation part 48.6772478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5172
3.2375 2.7050 1.7868 1.0477 1.0477 1.1710 1.1710 1.1832 0.9110 0.9110
free energy = -0.100034340483E+04 energy without entropy= -0.100034340483E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 52( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.2742594E-04 (-0.4778404E-06)
number of electron 640.0000034 magnetization
augmentation part 48.6772399 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5413
3.9139 2.6974 1.8807 1.4329 1.4329 1.0250 1.0250 0.9439 0.9439 0.8293
0.8293
free energy = -0.100034343225E+04 energy without entropy= -0.100034343225E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 52( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1797103E-04 (-0.2571297E-07)
number of electron 640.0000034 magnetization
augmentation part 48.6772583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6347
4.7968 2.6017 2.3748 1.5173 1.5173 1.0181 1.0181 1.0304 1.0304 0.9120
0.8997 0.8997
free energy = -0.100034345022E+04 energy without entropy= -0.100034345022E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 52( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1039724E-04 ( 0.2350079E-07)
number of electron 640.0000034 magnetization
augmentation part 48.6772630 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6798
5.4434 2.7256 2.4150 1.6614 1.6614 1.0410 1.0410 1.1347 1.1347 0.9288
0.9288 0.8609 0.8609
free energy = -0.100034346062E+04 energy without entropy= -0.100034346062E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 52( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.5464724E-05 ( 0.9423480E-07)
number of electron 640.0000034 magnetization
augmentation part 48.6772630 magnetization
free energy = -0.100034346609E+04 energy without entropy= -0.100034346609E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.4643 2 -99.4643 3 -98.7771 4 -98.7771 5 -98.1738
6 -98.1738 7 -98.3471 8 -98.3471 9 -78.6100 10 -78.6100
11 -78.8395 12 -78.8395 13 -79.0503 14 -79.0503 15 -79.1750
16 -79.1750 17 -79.4176 18 -79.4176 19 -78.2913 20 -78.2913
21 -79.2256 22 -79.2256 23 -79.7900 24 -79.7900 25 -79.3090
26 -79.3090 27 -80.1858 28 -80.1858 29 -79.9990 30 -79.9990
31 -77.7965 32 -77.7965 33 -79.7483 34 -79.7483 35 -77.9607
36 -77.9607 37 -78.0975 38 -78.0975 39 -77.5171 40 -77.5171
41 -78.2441 42 -78.2441 43 -78.5149 44 -78.5149 45 -78.0461
46 -78.0461 47 -77.9585 48 -77.9585 49 -78.5792 50 -78.5792
51 -77.9506 52 -77.9506 53 -77.9797 54 -77.9797 55 -78.7090
56 -78.7090 57 -78.1431 58 -78.1431 59 -78.8205 60 -78.8205
61 -78.6953 62 -78.6953 63 -78.5577 64 -78.5577 65 -78.4133
66 -78.4133 67 -78.7227 68 -78.7227 69 -79.1668 70 -79.1668
71 -78.3252 72 -78.3252 73 -78.7625 74 -78.7625 75 -78.3431
76 -78.3431 77 -78.8330 78 -78.8330 79 -77.3223 80 -77.3223
81 -78.4809 82 -78.4809 83 -79.4971 84 -79.4971 85 -77.4442
86 -77.4442 87 -78.8418 88 -78.8418 89 -43.4373 90 -43.4373
91 -42.0282 92 -42.0282 93 -42.4004 94 -42.4004 95 -41.4957
96 -41.4957 97 -42.1820 98 -42.1820 99 -43.3215 100 -43.3215
101 -43.0969 102 -43.0969 103 -43.7727 104 -43.7727 105 -42.3350
106 -42.3350 107 -42.7915 108 -42.7915 109 -41.8315 110 -41.8315
111 -43.6384 112 -43.6384 113 -43.0041 114 -43.0041 115 -43.1938
116 -43.1938 117 -43.0807 118 -43.0807 119 -41.8753 120 -41.8753
121 -42.2434 122 -42.2434 123 -41.3369 124 -41.3369 125 -42.4916
126 -42.4916 127 -41.6801 128 -41.6801 129 -41.8109 130 -41.8109
131 -41.8479 132 -41.8479 133 -42.8365 134 -42.8365 135 -42.2095
136 -42.2095 137 -41.5293 138 -41.5293 139 -41.6767 140 -41.6767
141 -41.6579 142 -41.6579 143 -41.8638 144 -41.8638 145 -41.7964
146 -41.7964 147 -41.9251 148 -41.9251 149 -43.5959 150 -43.5959
151 -42.3753 152 -42.3753 153 -42.5004 154 -42.5004 155 -42.2626
156 -42.2626 157 -41.8584 158 -41.8584 159 -41.4816 160 -41.4816
161 -41.1750 162 -41.1750 163 -42.7944 164 -42.7944 165 -41.3343
166 -41.3343 167 -41.9137 168 -41.9137 169 -43.1660 170 -43.1660
171 -41.3318 172 -41.3318 173 -42.7198 174 -42.7198 175 -41.2733
176 -41.2733 177 -41.7643 178 -41.7643 179 -42.7229 180 -42.7229
181 -42.0143 182 -42.0143 183 -42.8561 184 -42.8561 185 -42.8876
186 -42.8876 187 -44.9864 188 -44.9864 189 -42.6939 190 -42.6939
191 -42.3523 192 -42.3523
E-fermi : -3.6677 XC(G=0): -3.5651 alpha+bet : -2.5444
Fermi energy: -3.6676652564
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.8804 2.00000
2 -27.8804 2.00000
3 -27.1169 2.00000
4 -27.1169 2.00000
5 -26.7248 2.00000
6 -26.7248 2.00000
7 -26.5792 2.00000
8 -26.5792 2.00000
9 -24.8922 2.00000
10 -24.8922 2.00000
11 -24.4792 2.00000
12 -24.4780 2.00000
13 -24.4712 2.00000
14 -24.4698 2.00000
15 -24.2780 2.00000
16 -24.2778 2.00000
17 -24.1319 2.00000
18 -24.1318 2.00000
19 -24.1122 2.00000
20 -24.1117 2.00000
21 -23.9231 2.00000
22 -23.9227 2.00000
23 -23.8955 2.00000
24 -23.8948 2.00000
25 -23.8533 2.00000
26 -23.8531 2.00000
27 -23.6021 2.00000
28 -23.6017 2.00000
29 -23.5854 2.00000
30 -23.5852 2.00000
31 -23.5454 2.00000
32 -23.5450 2.00000
33 -23.4195 2.00000
34 -23.4192 2.00000
35 -23.4060 2.00000
36 -23.4019 2.00000
37 -23.3939 2.00000
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350 2.8166 0.00000
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354 2.9766 0.00000
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363 3.3471 0.00000
364 3.3560 0.00000
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432 4.9836 0.00000
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440 5.1716 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
43.567 50.040 0.009 -0.016 -0.001 0.012 -0.022 -0.001
50.040 57.478 0.010 -0.019 -0.001 0.013 -0.025 -0.001
0.009 0.010 8.862 0.002 0.001 12.002 0.003 0.002
-0.016 -0.019 0.002 8.864 -0.003 0.003 12.004 -0.004
-0.001 -0.001 0.001 -0.003 8.870 0.002 -0.004 12.013
0.012 0.013 12.002 0.003 0.002 16.274 0.004 0.003
-0.022 -0.025 0.003 12.004 -0.004 0.004 16.277 -0.005
-0.001 -0.001 0.002 -0.004 12.013 0.003 -0.005 16.288
total augmentation occupancy for first ion, spin component: 1
57.102 -45.562 -0.442 1.195 0.411 0.347 -0.860 -0.247
-45.562 37.285 0.338 -0.937 -0.339 -0.277 0.690 0.200
-0.442 0.338 9.220 0.690 0.471 -4.607 -0.416 -0.289
1.195 -0.937 0.690 9.645 -0.887 -0.416 -4.856 0.542
0.411 -0.339 0.471 -0.887 10.889 -0.289 0.543 -5.613
0.347 -0.277 -4.607 -0.416 -0.289 2.453 0.256 0.177
-0.860 0.690 -0.416 -4.856 0.543 0.256 2.611 -0.332
-0.247 0.200 -0.289 0.542 -5.613 0.177 -0.332 3.072
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102336
Edisp (eV): -9.61328
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 137619.84097139836.38581************ -0.00000 -0.00000 -255.70985
Hartree148106.76561149001.99421************ 0.00000 -0.00000 47.44492
E(xc) -2946.21508 -2937.62457 -2942.52741 0.00000 0.00000 -1.19999
Local ************************280718.47733 0.00000 -0.00000 116.44798
n-local -1696.18560 -1693.48044 -1690.90105 0.00000 -0.00000 -6.73578
augment 437.48483 412.23184 425.23859 0.00000 0.00000 6.13586
Kinetic 12455.96816 12080.37509 12266.92632 0.00000 0.00000 92.67518
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.51591 -12.70008 -10.17441 0.00000 0.00000 -0.28927
-------------------------------------------------------------------------------------
Total -6.89521 -2.11904 -3.33230 0.00000 0.00000 -1.23095
in kB -2.41348 -0.74171 -1.16638 0.00000 0.00000 -0.43086
external pressure = -1.44 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.687E+02 0.997E-10 0.215E+02 0.143E-11 0.697E-12 -.165E-11 -.687E+02 0.000E+00 -.215E+02 -.765E-03 0.111E-12 -.155E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.09151 4.99234 4.07882 0.121320 0.019741 0.016709
21.89196 2.21813 4.07882 0.121320 -0.019741 0.016709
1.35764 1.38347 4.36713 -0.096352 0.129710 0.055037
15.15809 5.82700 4.36713 -0.096352 -0.129710 0.055037
10.95560 1.36870 8.55353 -0.022739 -0.024717 -0.288468
24.75605 5.84177 8.55353 -0.022739 0.024717 -0.288468
3.82476 4.99308 8.58358 -0.054336 -0.169851 0.272107
17.62521 2.21739 8.58358 -0.054336 0.169851 0.272107
2.08531 2.50227 5.08416 -0.027500 0.033610 -0.088123
15.88576 4.70820 5.08416 -0.027500 -0.033610 -0.088123
7.23489 5.05486 5.26147 0.084063 -0.032650 0.243741
21.03534 2.15561 5.26147 0.084063 0.032650 0.243741
9.53392 5.18585 4.29697 -0.120747 0.056123 0.074864
23.33437 2.02462 4.29697 -0.120747 -0.056123 0.074864
7.84767 3.71965 3.32229 -0.029915 0.025160 -0.035716
21.64812 3.49082 3.32229 -0.029915 -0.025160 -0.035716
26.17952 6.94074 3.18115 0.077830 0.024908 -0.003099
12.37907 0.26973 3.18115 0.077830 -0.024908 -0.003099
0.97899 3.32913 7.51105 0.024267 -0.057342 -0.128116
14.77944 3.88134 7.51105 0.024267 0.057342 -0.128116
26.88607 4.15075 3.34632 -0.113280 -0.058958 0.012363
13.08562 3.05972 3.34632 -0.113280 0.058958 0.012363
10.38241 2.49159 2.80569 -0.033531 -0.181511 0.032871
24.18286 4.71888 2.80569 -0.033531 0.181511 0.032871
4.69155 2.72501 5.98081 0.018534 0.037285 -0.235376
18.49200 4.48546 5.98081 0.018534 -0.037285 -0.235376
5.02004 3.21263 3.40839 -0.245898 0.215276 -0.066467
18.82049 3.99784 3.40839 -0.245898 -0.215276 -0.066467
2.20397 5.06124 4.10100 0.333821 -0.182947 -0.021580
16.00442 2.14923 4.10100 0.333821 0.182947 -0.021580
4.55294 6.01800 9.33895 -0.018665 0.074350 -0.014379
18.35339 1.19247 9.33895 -0.018665 -0.074350 -0.014379
7.69310 6.20309 3.16801 -0.035943 0.026856 -0.243235
21.49355 1.00738 3.16801 -0.035943 -0.026856 -0.243235
10.13702 2.43197 7.88720 -0.049145 0.040078 0.107069
23.93747 4.77850 7.88720 -0.049145 -0.040078 0.107069
1.88037 1.15161 3.02882 0.108300 -0.004218 -0.061531
15.68082 6.05886 3.02882 0.108300 0.004218 -0.061531
10.65843 1.19415 9.96018 -0.027851 -0.066819 0.107578
24.45888 6.01632 9.96018 -0.027851 0.066819 0.107578
4.38084 4.92600 7.17012 0.097712 0.007703 -0.142593
18.18129 2.28447 7.17012 0.097712 -0.007703 -0.142593
27.49310 1.77597 4.34196 0.034208 -0.038726 0.023212
13.69265 5.43450 4.34196 0.034208 0.038726 0.023212
12.42542 1.77196 8.37757 0.000894 0.027591 0.048187
26.22587 5.43851 8.37757 0.000894 -0.027591 0.048187
2.36867 5.33553 8.49576 -0.026951 0.073174 0.024964
16.16912 1.87494 8.49576 -0.026951 -0.073174 0.024964
1.47267 0.14090 5.21334 0.048659 -0.025240 0.000843
15.27312 7.06957 5.21334 0.048659 0.025240 0.000843
10.75251 0.09891 7.76335 -0.036501 -0.004478 0.018234
24.55296 7.11156 7.76335 -0.036501 0.004478 0.018234
3.93458 3.63295 9.18351 0.041037 0.088069 -0.078119
17.73503 3.57752 9.18351 0.041037 -0.088069 -0.078119
11.14418 3.42353 5.59034 -0.145732 0.137610 -0.113178
24.94463 3.78694 5.59034 -0.145732 -0.137610 -0.113178
1.85055 0.61667 7.90830 -0.028139 0.004289 -0.086412
15.65100 6.59380 7.90830 -0.028139 -0.004289 -0.086412
10.28811 0.58599 5.15641 -0.010180 -0.113195 -0.005538
24.08856 6.62448 5.15641 -0.010180 0.113195 -0.005538
12.75207 4.13116 9.59363 -0.006944 0.072369 0.085141
26.55252 3.07931 9.59363 -0.006944 -0.072369 0.085141
26.96036 5.73949 5.83379 0.002557 -0.042128 -0.000116
13.15991 1.47098 5.83379 0.002557 0.042128 -0.000116
12.91810 5.91654 7.23891 -0.065290 0.042852 -0.019576
26.71855 1.29393 7.23891 -0.065290 -0.042852 -0.019576
1.78454 2.48322 10.23376 0.021830 -0.139844 0.092903
15.58499 4.72725 10.23376 0.021830 0.139844 0.092903
5.23983 6.28249 3.11819 -0.122059 0.050553 -0.070806
19.04028 0.92798 3.11819 -0.122059 -0.050553 -0.070806
7.36255 6.66429 9.96793 -0.118766 -0.084390 0.030886
21.16300 0.54618 9.96793 -0.118766 0.084390 0.030886
7.52097 2.77853 7.11774 0.030243 -0.105434 0.075288
21.32142 4.43194 7.11774 0.030243 0.105434 0.075288
7.45053 7.18115 7.39663 -0.039313 0.011856 -0.015407
21.25098 0.02932 7.39663 -0.039313 -0.011856 -0.015407
4.76057 7.17234 5.86107 0.080055 0.026023 0.084885
18.56102 0.03813 5.86107 0.080055 -0.026023 0.084885
6.98995 3.46062 10.37534 -0.090337 -0.167244 0.316941
20.79040 3.74985 10.37534 -0.090337 0.167244 0.316941
5.20807 1.37959 8.49354 0.032375 -0.082199 0.028489
19.00852 5.83088 8.49354 0.032375 0.082199 0.028489
6.86760 1.36689 4.62520 0.250697 -0.027837 -0.017836
20.66805 5.84358 4.62520 0.250697 0.027837 -0.017836
9.25365 4.94289 8.28600 -0.159738 0.024378 -0.000807
23.05410 2.26758 8.28600 -0.159738 -0.024378 -0.000807
13.47165 6.99497 9.92615 -0.006831 -0.064210 -0.022543
27.27210 0.21550 9.92615 -0.006831 0.064210 -0.022543
26.91339 6.67170 2.60075 -0.003339 -0.073331 -0.004912
13.11294 0.53877 2.60075 -0.003339 0.073331 -0.004912
1.39047 3.03439 6.66254 -0.056794 0.113709 0.109979
15.19092 4.17608 6.66254 -0.056794 -0.113709 0.109979
26.55102 0.54532 3.64052 -0.034495 -0.051221 -0.009807
12.75057 6.66515 3.64052 -0.034495 0.051221 -0.009807
1.49145 4.12215 7.84366 -0.015389 -0.001782 0.008242
15.29190 3.08832 7.84366 -0.015389 0.001782 0.008242
27.17334 3.30855 3.82128 -0.039948 0.012708 -0.092373
13.37289 3.90192 3.82128 -0.039948 -0.012708 -0.092373
26.40319 3.81844 2.57022 -0.022996 -0.009967 -0.048313
12.60274 3.39203 2.57022 -0.022996 0.009967 -0.048313
9.56402 2.99521 3.04094 -0.005144 0.001149 -0.081558
23.36447 4.21526 3.04094 -0.005144 -0.001149 -0.081558
23.87229 5.45755 2.25194 0.071218 -0.016790 0.076872
10.07184 1.75292 2.25194 0.071218 0.016790 0.076872
26.68171 1.77457 6.39244 -0.059663 0.061180 0.000849
12.88126 5.43590 6.39244 -0.059663 -0.061180 0.000849
3.77657 2.36169 5.90270 -0.043988 -0.118230 -0.015114
17.57702 4.84878 5.90270 -0.043988 0.118230 -0.015114
4.58246 3.60818 6.50628 0.071971 0.034757 0.009903
18.38291 3.60229 6.50628 0.071971 -0.034757 0.009903
5.98211 3.34028 3.23537 0.289920 -0.056403 -0.031321
19.78256 3.87019 3.23537 0.289920 0.056403 -0.031321
4.95999 2.85038 4.35289 0.112684 -0.077739 0.176991
18.76044 4.36009 4.35289 0.112684 0.077739 0.176991
1.85927 4.23650 4.53381 -0.049409 -0.051055 0.018378
15.65972 2.97397 4.53381 -0.049409 0.051055 0.018378
7.39168 2.15370 4.34400 -0.017478 -0.083117 0.118587
21.19213 5.05677 4.34400 -0.017478 0.083117 0.118587
10.74413 3.17077 6.47150 0.027871 0.010042 0.019094
24.54458 4.03970 6.47150 0.027871 -0.010042 0.019094
10.55150 4.09890 5.17097 0.052581 -0.125325 0.207824
24.35195 3.11157 5.17097 0.052581 0.125325 0.207824
2.03463 6.88555 8.20198 0.026542 0.071309 0.061923
15.83508 0.32492 8.20198 0.026542 -0.071309 0.061923
10.09375 6.92573 4.73891 -0.000351 0.034142 0.104314
23.89420 0.28474 4.73891 -0.000351 -0.034142 0.104314
12.65845 3.25236 9.11892 -0.020121 -0.032751 -0.087287
26.45890 3.95811 9.11892 -0.020121 0.032751 -0.087287
1.75200 0.53508 6.92699 0.028986 -0.044011 0.136768
15.55245 6.67539 6.92699 0.028986 0.044011 0.136768
10.35257 0.40817 6.14413 -0.022536 -0.009984 -0.032675
24.15302 6.80230 6.14413 -0.022536 0.009984 -0.032675
12.66270 3.91978 10.53668 0.070343 0.015073 -0.025114
26.46315 3.29069 10.53668 0.070343 -0.015073 -0.025114
-0.06898 6.53879 5.81114 0.024448 -0.053045 -0.019408
13.73147 0.67168 5.81114 0.024448 0.053045 -0.019408
12.04346 6.38249 7.39720 0.142443 -0.045427 0.017923
25.84391 0.82798 7.39720 0.142443 0.045427 0.017923
2.59212 2.94686 9.85368 -0.051893 0.043119 0.035920
16.39257 4.26361 9.85368 -0.051893 -0.043119 0.035920
12.94317 1.65534 6.79459 0.036485 -0.044816 0.019429
26.74362 5.55513 6.79459 0.036485 0.044816 0.019429
6.59552 6.24741 3.06053 -0.126524 -0.106319 0.133042
20.39597 0.96306 3.06053 -0.126524 0.106319 0.133042
6.51876 6.16146 10.03754 0.073799 0.046893 0.010705
20.31921 1.04901 10.03754 0.073799 -0.046893 0.010705
8.41977 2.51692 7.45789 -0.051479 0.045542 -0.045845
22.22022 4.69355 7.45789 -0.051479 -0.045542 -0.045845
4.89428 -0.10777 2.74198 -0.033866 0.351441 -0.117880
18.69473 0.10777 2.74198 -0.033866 -0.351441 -0.117880
7.28211 0.20998 10.57330 0.031722 -0.009228 -0.030968
21.08256 7.00049 10.57330 0.031722 0.009228 -0.030968
7.60275 3.69315 6.79049 -0.035579 0.093512 -0.001774
21.40320 3.51732 6.79049 -0.035579 -0.093512 -0.001774
7.68477 6.34062 6.96801 0.032759 -0.064464 -0.063747
21.48522 0.86985 6.96801 0.032759 0.064464 -0.063747
4.63327 6.32287 6.38880 0.014793 0.014517 -0.021495
18.43372 0.88760 6.38880 0.014793 -0.014517 -0.021495
6.58137 2.58980 10.22320 -0.104626 0.141507 -0.168759
20.38182 4.62067 10.22320 -0.104626 -0.141507 -0.168759
7.47254 7.00586 8.39476 -0.055893 0.042511 -0.012268
21.27299 0.20461 8.39476 -0.055893 -0.042511 -0.012268
5.02429 6.92128 4.95225 0.097608 -0.078944 -0.109666
18.82474 0.28919 4.95225 0.097608 0.078944 -0.109666
7.44947 3.65389 9.54442 0.248811 0.140824 -0.258138
21.24992 3.55658 9.54442 0.248811 -0.140824 -0.258138
4.72672 0.56574 8.78541 0.105844 0.043666 0.050172
18.52717 6.64473 8.78541 0.105844 -0.043666 0.050172
7.35713 0.58826 4.28078 -0.001135 0.027799 0.044069
21.15758 6.62221 4.28078 -0.001135 -0.027799 0.044069
9.83585 4.23065 8.61503 -0.043132 -0.041501 -0.152607
23.63630 2.97982 8.61503 -0.043132 0.041501 -0.152607
1.86781 5.89330 4.55877 -0.114090 0.220288 0.049206
15.66826 1.31717 4.55877 -0.114090 -0.220288 0.049206
9.67437 5.78532 8.54729 -0.013871 0.021412 -0.103726
23.47482 1.42515 8.54729 -0.013871 -0.021412 -0.103726
4.67648 2.19368 8.70027 -0.046664 -0.020198 0.094390
18.47693 5.01679 8.70027 -0.046664 0.020198 0.094390
12.61155 6.90126 10.37919 0.036241 -0.044373 -0.003856
26.41200 0.30921 10.37919 0.036241 0.044373 -0.003856
13.30468 0.58560 9.35466 0.039739 0.020216 -0.009606
27.10513 6.62487 9.35466 0.039739 -0.020216 -0.009606
15.91451 5.28432 10.95983 -0.103341 -0.011554 -0.147971
2.11406 1.92615 10.95983 -0.103341 0.011554 -0.147971
11.74818 1.85477 4.44285 -0.005361 -0.041923 -0.093734
25.54863 5.35570 4.44285 -0.005361 0.041923 -0.093734
4.03227 4.89326 3.50943 -0.190371 -0.081428 0.183114
17.83272 2.31721 3.50943 -0.190371 0.081428 0.183114
6.12603 1.32865 6.66698 0.107445 -0.043632 0.073169
19.92648 5.88182 6.66698 0.107445 0.043632 0.073169
14.21524 5.39172 8.77442 -0.050495 -0.023064 0.035764
0.41479 1.81875 8.77442 -0.050495 0.023064 0.035764
-----------------------------------------------------------------------------------
total drift: -0.000148 0.000000 -0.004929
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1009.9567435685 eV
energy without entropy= -1009.9567435685 energy(sigma->0) = -1009.95674357
d Force = 0.1123839E+00[ 0.460E-01, 0.179E+00] d Energy = 0.1130477E+00-0.664E-03
d Force =-0.7694328E+02[-0.758E+02,-0.780E+02] d Ewald =-0.7694220E+02-0.108E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.113048 1 .order -0.112384 -0.178783 -0.045985
(g-gl).g = 0.384E+00 g.g = 0.387E+00 gl.gl = 0.461E+00
g(Force) = 0.387E+00 g(Stress)= 0.000E+00 ortho =-0.624E-03
gamma = 0.83378
trial = 0.46204
opt step = 0.61588 (harmonic = 0.62203) maximal distance =0.04334412
next E = -1009.964424 (d E = -0.12073)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 53( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1245278E-01 (-0.8084867E+00)
number of electron 640.0000028 magnetization
augmentation part 48.6738934 magnetization
free energy = -0.100033100785E+04 energy without entropy= -0.100033100785E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 53( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1523311E-01 (-0.1680328E-01)
number of electron 640.0000028 magnetization
augmentation part 48.6753979 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9565
0.9565
free energy = -0.100034624095E+04 energy without entropy= -0.100034624095E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 53( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.1058329E-02 (-0.2773018E-03)
number of electron 640.0000028 magnetization
augmentation part 48.6750382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4326
1.0724 1.7928
free energy = -0.100034518262E+04 energy without entropy= -0.100034518262E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 53( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.2804370E-03 (-0.2233556E-03)
number of electron 640.0000028 magnetization
augmentation part 48.6752904 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4041
2.1913 1.0105 1.0105
free energy = -0.100034490219E+04 energy without entropy= -0.100034490219E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 53( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.8057134E-05 (-0.4053703E-04)
number of electron 640.0000028 magnetization
augmentation part 48.6750027 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3904
2.4830 0.8554 1.1116 1.1116
free energy = -0.100034491024E+04 energy without entropy= -0.100034491024E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 53( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1366643E-04 (-0.8030170E-05)
number of electron 640.0000028 magnetization
augmentation part 48.6749595 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3915
2.5289 1.0999 1.0999 1.1143 1.1143
free energy = -0.100034492391E+04 energy without entropy= -0.100034492391E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 53( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1070087E-04 (-0.5438235E-06)
number of electron 640.0000028 magnetization
augmentation part 48.6750193 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4448
2.6947 1.9089 0.8671 1.0969 1.0507 1.0507
free energy = -0.100034493461E+04 energy without entropy= -0.100034493461E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 53( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1478127E-04 (-0.4840382E-06)
number of electron 640.0000028 magnetization
augmentation part 48.6750480 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4236
2.6844 1.8595 1.2837 0.9097 1.0635 1.0822 1.0822
free energy = -0.100034494939E+04 energy without entropy= -0.100034494939E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 53( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1003232E-04 (-0.1073608E-06)
number of electron 640.0000028 magnetization
augmentation part 48.6750272 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4158
2.6854 2.1624 1.2923 1.2923 1.0760 1.0760 0.8712 0.8712
free energy = -0.100034495942E+04 energy without entropy= -0.100034495942E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 53( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.8569055E-05 ( 0.6487077E-07)
number of electron 640.0000028 magnetization
augmentation part 48.6750272 magnetization
free energy = -0.100034496799E+04 energy without entropy= -0.100034496799E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.4656 2 -99.4656 3 -98.7804 4 -98.7804 5 -98.1809
6 -98.1809 7 -98.3568 8 -98.3568 9 -78.6010 10 -78.6010
11 -78.8345 12 -78.8345 13 -79.0384 14 -79.0384 15 -79.1885
16 -79.1885 17 -79.4028 18 -79.4028 19 -78.2858 20 -78.2858
21 -79.2135 22 -79.2135 23 -79.7901 24 -79.7901 25 -79.2996
26 -79.2996 27 -80.1815 28 -80.1815 29 -80.0031 30 -80.0031
31 -77.8133 32 -77.8133 33 -79.7683 34 -79.7683 35 -77.9707
36 -77.9707 37 -78.1099 38 -78.1099 39 -77.5476 40 -77.5476
41 -78.2782 42 -78.2782 43 -78.5155 44 -78.5155 45 -78.0327
46 -78.0327 47 -77.9491 48 -77.9491 49 -78.5853 50 -78.5853
51 -77.9489 52 -77.9489 53 -77.9751 54 -77.9751 55 -78.7106
56 -78.7106 57 -78.1435 58 -78.1435 59 -78.8176 60 -78.8176
61 -78.6896 62 -78.6896 63 -78.5502 64 -78.5502 65 -78.4121
66 -78.4121 67 -78.7193 68 -78.7193 69 -79.1584 70 -79.1584
71 -78.3368 72 -78.3368 73 -78.7673 74 -78.7673 75 -78.3566
76 -78.3566 77 -78.8323 78 -78.8323 79 -77.3330 80 -77.3330
81 -78.4911 82 -78.4911 83 -79.5011 84 -79.5011 85 -77.4625
86 -77.4625 87 -78.8379 88 -78.8379 89 -43.4057 90 -43.4057
91 -42.0106 92 -42.0106 93 -42.3710 94 -42.3710 95 -41.4973
96 -41.4973 97 -42.1552 98 -42.1552 99 -43.2989 100 -43.2989
101 -43.1012 102 -43.1012 103 -43.7824 104 -43.7824 105 -42.3316
106 -42.3316 107 -42.8010 108 -42.8010 109 -41.8105 110 -41.8105
111 -43.6310 112 -43.6310 113 -43.0020 114 -43.0020 115 -43.1900
116 -43.1900 117 -43.0768 118 -43.0768 119 -41.8848 120 -41.8848
121 -42.2194 122 -42.2194 123 -41.3429 124 -41.3429 125 -42.4728
126 -42.4728 127 -41.6704 128 -41.6704 129 -41.8019 130 -41.8019
131 -41.8392 132 -41.8392 133 -42.8278 134 -42.8278 135 -42.2087
136 -42.2087 137 -41.5223 138 -41.5223 139 -41.6756 140 -41.6756
141 -41.6468 142 -41.6468 143 -41.8919 144 -41.8919 145 -41.7833
146 -41.7833 147 -41.9324 148 -41.9324 149 -43.5853 150 -43.5853
151 -42.4071 152 -42.4071 153 -42.5210 154 -42.5210 155 -42.2843
156 -42.2843 157 -41.8663 158 -41.8663 159 -41.4586 160 -41.4586
161 -41.1844 162 -41.1844 163 -42.7750 164 -42.7750 165 -41.4085
166 -41.4085 167 -41.9261 168 -41.9261 169 -43.1700 170 -43.1700
171 -41.3508 172 -41.3508 173 -42.7402 174 -42.7402 175 -41.2978
176 -41.2978 177 -41.7691 178 -41.7691 179 -42.7127 180 -42.7127
181 -42.0057 182 -42.0057 183 -42.8574 184 -42.8574 185 -42.8756
186 -42.8756 187 -44.9870 188 -44.9870 189 -42.7008 190 -42.7008
191 -42.3459 192 -42.3459
E-fermi : -3.6786 XC(G=0): -3.5666 alpha+bet : -2.5444
Fermi energy: -3.6786199777
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.9037 2.00000
2 -27.9037 2.00000
3 -27.1103 2.00000
4 -27.1103 2.00000
5 -26.7313 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
43.568 50.042 0.009 -0.017 -0.001 0.012 -0.023 -0.001
50.042 57.480 0.010 -0.019 -0.001 0.013 -0.026 -0.002
0.009 0.010 8.863 0.002 0.001 12.003 0.003 0.002
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-0.001 -0.001 0.001 -0.003 8.870 0.002 -0.004 12.013
0.012 0.013 12.003 0.003 0.002 16.275 0.004 0.002
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-0.001 -0.002 0.002 -0.004 12.013 0.002 -0.005 16.289
total augmentation occupancy for first ion, spin component: 1
57.345 -45.755 -0.485 1.147 0.369 0.373 -0.833 -0.221
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1.147 -0.897 0.701 9.691 -0.873 -0.423 -4.883 0.534
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0.373 -0.298 -4.649 -0.423 -0.281 2.478 0.260 0.172
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-0.221 0.179 -0.281 0.534 -5.613 0.172 -0.327 3.072
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102324
Edisp (eV): -9.61950
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 137638.05521139867.08971************ 0.00000 0.00000 -252.89597
Hartree148123.63133149027.24486************ 0.00000 -0.00000 46.73283
E(xc) -2946.18936 -2937.57324 -2942.54893 0.00000 0.00000 -1.17656
Local ************************280758.73531 0.00000 -0.00000 115.83874
n-local -1696.23898 -1693.38496 -1690.52764 -0.00000 -0.00000 -6.71010
augment 437.38351 412.10971 425.41978 0.00000 0.00000 6.00522
Kinetic 12455.22501 12078.63675 12269.12471 -0.00000 0.00000 90.78684
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.50157 -12.69770 -10.17746 -0.00000 0.00000 -0.28450
-------------------------------------------------------------------------------------
Total -7.19306 -2.59696 -2.69916 0.00000 0.00000 -1.70349
in kB -2.51773 -0.90899 -0.94477 0.00000 0.00000 -0.59626
external pressure = -1.46 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.697E+02 -.465E-10 0.217E+02 -.114E-11 -.258E-12 0.483E-11 -.697E+02 0.000E+00 -.217E+02 0.954E-03 -.835E-12 0.577E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.08746 4.99374 4.07529 0.221945 0.042075 0.122074
21.88791 2.21673 4.07529 0.221945 -0.042075 0.122074
1.35597 1.38182 4.36754 -0.102485 0.201528 0.127466
15.15642 5.82865 4.36754 -0.102485 -0.201528 0.127466
10.95540 1.36826 8.55442 0.096579 -0.030651 -0.473871
24.75585 5.84221 8.55442 0.096579 0.030651 -0.473871
3.82618 4.99325 8.58127 -0.191279 -0.243715 0.378241
17.62663 2.21722 8.58127 -0.191279 0.243715 0.378241
2.08314 2.50295 5.08576 -0.056005 -0.014551 -0.125735
15.88359 4.70752 5.08576 -0.056005 0.014551 -0.125735
7.23007 5.05632 5.25672 0.050189 -0.034040 0.255350
21.03052 2.15415 5.25672 0.050189 0.034040 0.255350
9.52942 5.18640 4.29940 -0.112998 0.066386 0.061779
23.32987 2.02407 4.29940 -0.112998 -0.066386 0.061779
7.84855 3.72296 3.31941 -0.068935 -0.063719 -0.087336
21.64900 3.48751 3.31941 -0.068935 0.063719 -0.087336
26.18020 6.93834 3.17997 0.153573 0.061982 -0.015307
12.37975 0.27213 3.17997 0.153573 -0.061982 -0.015307
0.97902 3.32811 7.51198 0.026182 -0.076005 -0.174173
14.77947 3.88236 7.51198 0.026182 0.076005 -0.174173
26.88088 4.15072 3.34376 -0.094564 -0.137895 0.007312
13.08043 3.05975 3.34376 -0.094564 0.137895 0.007312
10.38287 2.48814 2.80532 -0.035325 -0.135669 0.055765
24.18332 4.72233 2.80532 -0.035325 0.135669 0.055765
4.69081 2.72190 5.98517 0.061307 0.114567 -0.212521
18.49126 4.48857 5.98517 0.061307 -0.114567 -0.212521
5.02722 3.21779 3.41215 -0.268699 0.178021 -0.022942
18.82767 3.99268 3.41215 -0.268699 -0.178021 -0.022942
2.20141 5.06359 4.10134 0.359927 -0.266366 -0.048174
16.00186 2.14688 4.10134 0.359927 0.266366 -0.048174
4.55185 6.01738 9.33901 0.011428 0.093600 -0.015326
18.35230 1.19309 9.33901 0.011428 -0.093600 -0.015326
7.69126 6.20301 3.16510 0.001454 0.064058 -0.281896
21.49171 1.00746 3.16510 0.001454 -0.064058 -0.281896
10.13655 2.43227 7.88927 -0.051363 0.025817 0.125768
23.93700 4.77820 7.88927 -0.051363 -0.025817 0.125768
1.88003 1.15027 3.03044 0.118204 -0.013052 -0.087329
15.68048 6.06020 3.03044 0.118204 0.013052 -0.087329
10.66285 1.19108 9.95911 -0.073263 -0.081839 0.228508
24.46330 6.01939 9.95911 -0.073263 0.081839 0.228508
4.38182 4.92501 7.17021 0.137119 0.011064 -0.210291
18.18227 2.28546 7.17021 0.137119 -0.011064 -0.210291
27.49069 1.77530 4.34107 0.072209 -0.050617 0.016823
13.69024 5.43517 4.34107 0.072209 0.050617 0.016823
12.42711 1.77360 8.37662 -0.072090 0.004768 0.057064
26.22756 5.43687 8.37662 -0.072090 -0.004768 0.057064
2.36851 5.33605 8.49249 0.041696 0.058257 0.025450
16.16896 1.87442 8.49249 0.041696 -0.058257 0.025450
1.47098 0.13988 5.21516 0.047140 0.001300 -0.011855
15.27143 7.07059 5.21516 0.047140 -0.001300 -0.011855
10.75318 0.09865 7.76053 -0.039275 0.047300 0.059227
24.55363 7.11182 7.76053 -0.039275 -0.047300 0.059227
3.93406 3.63176 9.18331 0.047480 0.153826 -0.114307
17.73451 3.57871 9.18331 0.047480 -0.153826 -0.114307
11.14582 3.42269 5.59196 -0.204130 0.212333 -0.161507
24.94627 3.78778 5.59196 -0.204130 -0.212333 -0.161507
1.85201 0.61841 7.91056 -0.037937 0.019688 -0.136146
15.65246 6.59206 7.91056 -0.037937 -0.019688 -0.136146
10.28863 0.58568 5.15431 -0.030413 -0.169527 -0.002776
24.08908 6.62479 5.15431 -0.030413 0.169527 -0.002776
12.75027 4.13150 9.59314 -0.007499 0.074203 0.103070
26.55072 3.07897 9.59314 -0.007499 -0.074203 0.103070
26.96081 5.73907 5.83318 -0.010841 -0.062871 0.005300
13.16036 1.47140 5.83318 -0.010841 0.062871 0.005300
12.92051 5.91779 7.23731 -0.089472 0.044542 -0.024862
26.72096 1.29268 7.23731 -0.089472 -0.044542 -0.024862
1.78383 2.48485 10.23504 -0.000012 -0.137621 0.082302
15.58428 4.72562 10.23504 -0.000012 0.137621 0.082302
5.23986 6.28472 3.12714 -0.152167 0.053322 -0.092458
19.04031 0.92575 3.12714 -0.152167 -0.053322 -0.092458
7.36471 6.66463 9.97011 -0.198319 -0.216331 -0.029573
21.16516 0.54584 9.97011 -0.198319 0.216331 -0.029573
7.52223 2.78004 7.11421 0.011706 -0.178067 0.096658
21.32268 4.43043 7.11421 0.011706 0.178067 0.096658
7.45107 7.18082 7.39773 -0.045631 0.034740 0.020631
21.25152 0.02965 7.39773 -0.045631 -0.034740 0.020631
4.76175 7.17196 5.85898 0.082967 -0.009459 0.091129
18.56220 0.03851 5.85898 0.082967 0.009459 0.091129
6.99276 3.45910 10.37662 -0.263833 -0.320758 0.514865
20.79321 3.75137 10.37662 -0.263833 0.320758 0.514865
5.20927 1.37882 8.49589 0.043007 -0.074507 0.030560
19.00972 5.83165 8.49589 0.043007 0.074507 0.030560
6.86925 1.36585 4.62554 0.285691 0.017539 -0.034734
20.66970 5.84462 4.62554 0.285691 -0.017539 -0.034734
9.25083 4.94250 8.27788 -0.186152 0.013485 -0.008560
23.05128 2.26797 8.27788 -0.186152 -0.013485 -0.008560
13.46968 6.99316 9.92527 -0.025062 -0.046396 -0.020171
27.27013 0.21731 9.92527 -0.025062 0.046396 -0.020171
26.91810 6.66828 2.60268 -0.059127 -0.059412 0.035331
13.11765 0.54219 2.60268 -0.059127 0.059412 0.035331
1.38873 3.03369 6.66145 -0.069431 0.119829 0.136797
15.18918 4.17678 6.66145 -0.069431 -0.119829 0.136797
26.55114 0.54504 3.63986 -0.056652 -0.096709 -0.035942
12.75069 6.66543 3.63986 -0.056652 0.096709 -0.035942
1.49071 4.12189 7.84189 -0.003471 0.016662 0.020774
15.29116 3.08858 7.84189 -0.003471 -0.016662 0.020774
27.17490 3.30760 3.81679 -0.070929 0.065861 -0.116069
13.37445 3.90287 3.81679 -0.070929 -0.065861 -0.116069
26.39688 3.81654 2.56806 -0.004981 0.009967 -0.011527
12.59643 3.39393 2.56806 -0.004981 -0.009967 -0.011527
9.56655 2.99735 3.03560 0.001526 -0.007179 -0.077718
23.36700 4.21312 3.03560 0.001526 0.007179 -0.077718
23.87105 5.46301 2.25686 0.057396 0.016392 0.050397
10.07060 1.74746 2.25686 0.057396 -0.016392 0.050397
26.68028 1.77914 6.39424 -0.055527 0.060436 0.004019
12.87983 5.43133 6.39424 -0.055527 -0.060436 0.004019
3.77804 2.35691 5.90623 -0.092128 -0.128712 -0.014208
17.57849 4.85356 5.90623 -0.092128 0.128712 -0.014208
4.58035 3.60965 6.50773 0.078148 -0.036952 -0.018233
18.38080 3.60082 6.50773 0.078148 0.036952 -0.018233
5.99039 3.34541 3.24619 0.299815 -0.044093 -0.054909
19.79084 3.86506 3.24619 0.299815 0.044093 -0.054909
4.96350 2.84425 4.35230 0.101886 -0.047993 0.149683
18.76395 4.36622 4.35230 0.101886 0.047993 0.149683
1.85787 4.23777 4.53451 -0.051609 -0.029105 0.014667
15.65832 2.97270 4.53451 -0.051609 0.029105 0.014667
7.39413 2.15373 4.34503 -0.044044 -0.126900 0.137987
21.19458 5.05674 4.34503 -0.044044 0.126900 0.137987
10.74682 3.16967 6.47297 0.018671 0.009460 0.030465
24.54727 4.04080 6.47297 0.018671 -0.009460 0.030465
10.54916 4.09772 5.17232 0.105167 -0.182700 0.243264
24.34961 3.11275 5.17232 0.105167 0.182700 0.243264
2.03563 6.88760 8.20320 0.031194 0.045593 0.071066
15.83608 0.32287 8.20320 0.031194 -0.045593 0.071066
10.09469 6.92323 4.73804 0.007075 0.080278 0.125531
23.89514 0.28724 4.73804 0.007075 -0.080278 0.125531
12.65649 3.25279 9.11794 -0.017414 -0.037328 -0.088224
26.45694 3.95768 9.11794 -0.017414 0.037328 -0.088224
1.74923 0.53556 6.92885 0.036695 -0.037816 0.171403
15.54968 6.67491 6.92885 0.036695 0.037816 0.171403
10.35153 0.40915 6.14298 -0.018929 -0.009251 -0.048154
24.15198 6.80132 6.14298 -0.018929 0.009251 -0.048154
12.66420 3.91919 10.53665 0.072405 0.018608 -0.042292
26.46465 3.29128 10.53665 0.072405 -0.018608 -0.042292
-0.07009 6.53884 5.81034 0.036851 -0.035232 -0.018362
13.73036 0.67163 5.81034 0.036851 0.035232 -0.018362
12.04410 6.38116 7.39640 0.159352 -0.044699 0.020297
25.84455 0.82931 7.39640 0.159352 0.044699 0.020297
2.59035 2.94937 9.85457 -0.040978 0.046297 0.030134
16.39080 4.26110 9.85457 -0.040978 -0.046297 0.030134
12.94405 1.65591 6.79424 0.034382 -0.045064 0.019245
26.74450 5.55456 6.79424 0.034382 0.045064 0.019245
6.59640 6.24660 3.05882 -0.164491 -0.089169 0.138278
20.39685 0.96387 3.05882 -0.164491 0.089169 0.138278
6.51796 6.16203 10.03833 0.161670 0.099709 0.005904
20.31841 1.04844 10.03833 0.161670 -0.099709 0.005904
8.41929 2.51731 7.45776 -0.049334 0.056026 -0.050330
22.21974 4.69316 7.45776 -0.049334 -0.056026 -0.050330
4.89326 -0.10949 2.74241 -0.029273 0.335040 -0.107747
18.69371 0.10949 2.74241 -0.029273 -0.335040 -0.107747
7.28392 0.21032 10.57237 0.022148 0.068350 0.029977
21.08437 7.00015 10.57237 0.022148 -0.068350 0.029977
7.60249 3.69543 6.79272 -0.023382 0.143684 -0.018021
21.40294 3.51504 6.79272 -0.023382 -0.143684 -0.018021
7.68488 6.34102 6.96921 0.043097 -0.095736 -0.087487
21.48533 0.86945 6.96921 0.043097 0.095736 -0.087487
4.63480 6.32169 6.38615 0.018923 0.045902 -0.029588
18.43525 0.88878 6.38615 0.018923 -0.045902 -0.029588
6.57329 2.59260 10.21412 -0.044327 0.251494 -0.157508
20.37374 4.61787 10.21412 -0.044327 -0.251494 -0.157508
7.47496 7.00414 8.39604 -0.061987 0.054963 -0.023989
21.27541 0.20633 8.39604 -0.061987 -0.054963 -0.023989
5.03118 6.91998 4.95133 0.089861 -0.070968 -0.102461
18.83163 0.29049 4.95133 0.089861 0.070968 -0.102461
7.45318 3.65883 9.55336 0.361958 0.182381 -0.469652
21.25363 3.55164 9.55336 0.361958 -0.182381 -0.469652
4.72814 0.56469 8.78678 0.099165 0.041728 0.054772
18.52859 6.64578 8.78678 0.099165 -0.041728 0.054772
7.36050 0.58831 4.28093 -0.009952 0.029278 0.046061
21.16095 6.62216 4.28093 -0.009952 -0.029278 0.046061
9.83168 4.23090 8.60995 -0.031799 -0.049950 -0.147805
23.63213 2.97957 8.60995 -0.031799 0.049950 -0.147805
1.86869 5.89503 4.55893 -0.147673 0.262846 0.085349
15.66914 1.31544 4.55893 -0.147673 -0.262846 0.085349
9.66735 5.78519 8.54272 0.005468 0.042462 -0.096870
23.46780 1.42528 8.54272 0.005468 -0.042462 -0.096870
4.67757 2.19321 8.70204 -0.054604 -0.022187 0.090766
18.47802 5.01726 8.70204 -0.054604 0.022187 0.090766
12.60719 6.90052 10.37510 0.058767 -0.042879 -0.015550
26.40764 0.30995 10.37510 0.058767 0.042879 -0.015550
13.30687 0.58614 9.35504 0.037876 0.003322 -0.000429
27.10732 6.62433 9.35504 0.037876 -0.003322 -0.000429
15.91596 5.28838 10.95521 -0.096003 -0.003152 -0.130554
2.11551 1.92209 10.95521 -0.096003 0.003152 -0.130554
11.74714 1.85418 4.44440 0.008941 -0.036713 -0.112797
25.54759 5.35629 4.44440 0.008941 0.036713 -0.112797
4.03154 4.89350 3.51668 -0.159994 -0.074589 0.179374
17.83199 2.31697 3.51668 -0.159994 0.074589 0.179374
6.12596 1.32818 6.66891 0.111608 -0.037288 0.066097
19.92641 5.88229 6.66891 0.111608 0.037288 0.066097
14.21516 5.39085 8.77422 -0.054064 -0.023598 0.045299
0.41471 1.81962 8.77422 -0.054064 0.023598 0.045299
-----------------------------------------------------------------------------------
total drift: -0.000935 -0.000000 -0.007317
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1009.9644705109 eV
energy without entropy= -1009.9644705109 energy(sigma->0) = -1009.96447051
d Force = 0.7730552E-02[ 0.150E-03, 0.153E-01] d Energy = 0.7726942E-02 0.361E-05
d Force =-0.2512974E+02[-0.250E+02,-0.253E+02] d Ewald =-0.2512967E+02-0.674E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 54( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1779330E-01 (-0.6170096E+01)
number of electron 639.9999999 magnetization
augmentation part 48.6554400 magnetization
free energy = -0.100032716613E+04 energy without entropy= -0.100032716613E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 54( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1121696E+00 (-0.1245822E+00)
number of electron 639.9999999 magnetization
augmentation part 48.6704847 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9828
0.9828
free energy = -0.100043933568E+04 energy without entropy= -0.100043933568E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 54( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.8560729E-02 (-0.2149394E-02)
number of electron 639.9999999 magnetization
augmentation part 48.6622842 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4826
1.0008 1.9643
free energy = -0.100043077495E+04 energy without entropy= -0.100043077495E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 54( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.2484648E-02 (-0.1717015E-02)
number of electron 639.9999999 magnetization
augmentation part 48.6604804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4055
2.2576 0.9795 0.9795
free energy = -0.100042829030E+04 energy without entropy= -0.100042829030E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 54( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4712117E-04 (-0.3632305E-03)
number of electron 639.9999999 magnetization
augmentation part 48.6609753 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3335
2.3632 1.0822 1.0822 0.8066
free energy = -0.100042833743E+04 energy without entropy= -0.100042833743E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 54( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.8513569E-04 (-0.7017298E-04)
number of electron 639.9999999 magnetization
augmentation part 48.6611129 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3409
2.4601 1.1503 1.1503 0.9719 0.9719
free energy = -0.100042842256E+04 energy without entropy= -0.100042842256E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 54( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.8782771E-04 (-0.5446601E-05)
number of electron 639.9999999 magnetization
augmentation part 48.6616610 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4079
2.6254 1.8893 1.0648 0.8430 1.0125 1.0125
free energy = -0.100042851039E+04 energy without entropy= -0.100042851039E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 54( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1376458E-03 (-0.5453205E-05)
number of electron 639.9999999 magnetization
augmentation part 48.6616950 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4133
2.6388 1.9196 1.3072 0.9867 0.9867 1.0272 1.0272
free energy = -0.100042864803E+04 energy without entropy= -0.100042864803E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 54( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1088542E-03 (-0.3135778E-05)
number of electron 639.9999999 magnetization
augmentation part 48.6616743 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3963
2.5843 2.2834 1.2855 1.2855 1.0057 1.0057 0.8602 0.8602
free energy = -0.100042875689E+04 energy without entropy= -0.100042875689E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 54( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.8677170E-04 (-0.3923855E-06)
number of electron 639.9999999 magnetization
augmentation part 48.6616829 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5417
3.3126 2.6953 1.6251 1.0250 1.0250 1.3548 0.9381 0.9381 0.9610
free energy = -0.100042884366E+04 energy without entropy= -0.100042884366E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 54( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.1183615E-03 (-0.1283578E-05)
number of electron 639.9999999 magnetization
augmentation part 48.6617294 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5431
3.7873 2.6411 1.7816 1.0006 1.0006 1.1820 1.1195 1.1195 0.8992 0.8992
free energy = -0.100042896202E+04 energy without entropy= -0.100042896202E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 54( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.3598923E-04 (-0.6050822E-06)
number of electron 639.9999999 magnetization
augmentation part 48.6617002 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5443
4.3337 2.6440 1.7072 1.7072 0.9958 0.9958 1.1158 1.1158 0.8814 0.8814
0.6092
free energy = -0.100042899801E+04 energy without entropy= -0.100042899801E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 54( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.3524781E-04 (-0.9905473E-07)
number of electron 639.9999999 magnetization
augmentation part 48.6617314 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6362
5.2273 2.6906 2.2066 1.7772 1.2218 0.9744 0.9744 0.8533 0.9383 0.9383
0.9162 0.9162
free energy = -0.100042903326E+04 energy without entropy= -0.100042903326E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 54( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.2512992E-04 (-0.2458117E-07)
number of electron 639.9999999 magnetization
augmentation part 48.6617449 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6833
5.8588 2.7001 2.3836 1.5629 1.5629 1.0020 1.0020 1.1495 1.1495 0.9539
0.9539 0.8018 0.8018
free energy = -0.100042905839E+04 energy without entropy= -0.100042905839E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 54( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1326071E-04 ( 0.6885998E-07)
number of electron 639.9999999 magnetization
augmentation part 48.6617446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6916
6.1794 3.0490 2.4450 1.6322 1.6322 1.0027 1.0027 1.3015 1.0385 1.0385
0.9303 0.9303 0.7498 0.7498
free energy = -0.100042907165E+04 energy without entropy= -0.100042907165E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 54( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.8655159E-05 ( 0.8826737E-07)
number of electron 639.9999999 magnetization
augmentation part 48.6617446 magnetization
free energy = -0.100042908030E+04 energy without entropy= -0.100042908030E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.4677 2 -99.4677 3 -98.7864 4 -98.7864 5 -98.2215
6 -98.2215 7 -98.4014 8 -98.4014 9 -78.5996 10 -78.5996
11 -78.8147 12 -78.8147 13 -79.0616 14 -79.0616 15 -79.2029
16 -79.2029 17 -79.4015 18 -79.4015 19 -78.3248 20 -78.3248
21 -79.2217 22 -79.2217 23 -79.8108 24 -79.8108 25 -79.2545
26 -79.2545 27 -80.0988 28 -80.0988 29 -79.9823 30 -79.9823
31 -77.8510 32 -77.8510 33 -79.7803 34 -79.7803 35 -78.0495
36 -78.0495 37 -78.0810 38 -78.0810 39 -77.5229 40 -77.5229
41 -78.2792 42 -78.2792 43 -78.5490 44 -78.5490 45 -78.0623
46 -78.0623 47 -77.9793 48 -77.9793 49 -78.5990 50 -78.5990
51 -78.0195 52 -78.0195 53 -78.0784 54 -78.0784 55 -78.7786
56 -78.7786 57 -78.1815 58 -78.1815 59 -78.8618 60 -78.8618
61 -78.7025 62 -78.7025 63 -78.5761 64 -78.5761 65 -78.4687
66 -78.4687 67 -78.7633 68 -78.7633 69 -79.0938 70 -79.0938
71 -78.3719 72 -78.3719 73 -78.7994 74 -78.7994 75 -78.4005
76 -78.4005 77 -78.7960 78 -78.7960 79 -77.3580 80 -77.3580
81 -78.5426 82 -78.5426 83 -79.5098 84 -79.5098 85 -77.5467
86 -77.5467 87 -78.8530 88 -78.8530 89 -43.3849 90 -43.3849
91 -42.0874 92 -42.0874 93 -42.3702 94 -42.3702 95 -41.5301
96 -41.5301 97 -42.1620 98 -42.1620 99 -43.2909 100 -43.2909
101 -43.1219 102 -43.1219 103 -43.8531 104 -43.8531 105 -42.3674
106 -42.3674 107 -42.7705 108 -42.7705 109 -41.7191 110 -41.7191
111 -43.4361 112 -43.4361 113 -42.8909 114 -42.8909 115 -43.1720
116 -43.1720 117 -43.1340 118 -43.1340 119 -41.9426 120 -41.9426
121 -42.3426 122 -42.3426 123 -41.3889 124 -41.3889 125 -42.5317
126 -42.5317 127 -41.6435 128 -41.6435 129 -41.8698 130 -41.8698
131 -41.8867 132 -41.8867 133 -42.8587 134 -42.8587 135 -42.2325
136 -42.2325 137 -41.6177 138 -41.6177 139 -41.7290 140 -41.7290
141 -41.6726 142 -41.6726 143 -41.9114 144 -41.9114 145 -41.8522
146 -41.8522 147 -42.0137 148 -42.0137 149 -43.4611 150 -43.4611
151 -42.4365 152 -42.4365 153 -42.5115 154 -42.5115 155 -42.3086
156 -42.3086 157 -41.8595 158 -41.8595 159 -41.4844 160 -41.4844
161 -41.2274 162 -41.2274 163 -42.6431 164 -42.6431 165 -41.3006
166 -41.3006 167 -42.0005 168 -42.0005 169 -43.2158 170 -43.2158
171 -41.4156 172 -41.4156 173 -42.6416 174 -42.6416 175 -41.3800
176 -41.3800 177 -41.8044 178 -41.8044 179 -42.7123 180 -42.7123
181 -42.0116 182 -42.0116 183 -42.9667 184 -42.9667 185 -42.8955
186 -42.8955 187 -44.9191 188 -44.9191 189 -42.7186 190 -42.7186
191 -42.3728 192 -42.3728
E-fermi : -3.6938 XC(G=0): -3.5686 alpha+bet : -2.5444
Fermi energy: -3.6937812604
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -27.9350 2.00000
3 -27.0918 2.00000
4 -27.0918 2.00000
5 -26.7592 2.00000
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215 -7.0888 2.00000
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220 -6.9702 2.00000
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253 -6.2018 2.00000
254 -6.1863 2.00000
255 -6.1620 2.00000
256 -6.1570 2.00000
257 -6.1183 2.00000
258 -6.1180 2.00000
259 -6.1004 2.00000
260 -6.1003 2.00000
261 -6.0703 2.00000
262 -6.0567 2.00000
263 -5.9891 2.00000
264 -5.9768 2.00000
265 -5.9731 2.00000
266 -5.9682 2.00000
267 -5.8963 2.00000
268 -5.8935 2.00000
269 -5.8498 2.00000
270 -5.8456 2.00000
271 -5.8017 2.00000
272 -5.7976 2.00000
273 -5.7773 2.00000
274 -5.7762 2.00000
275 -5.7029 2.00000
276 -5.7010 2.00000
277 -5.6112 2.00000
278 -5.6077 2.00000
279 -5.5873 2.00000
280 -5.5865 2.00000
281 -5.5016 2.00000
282 -5.5002 2.00000
283 -5.4641 2.00000
284 -5.4630 2.00000
285 -5.4287 2.00000
286 -5.4278 2.00000
287 -5.4076 2.00000
288 -5.3939 2.00000
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294 -5.2307 2.00000
295 -5.0314 2.00000
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305 -4.5604 2.00000
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316 -4.2552 2.00000
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318 -4.1764 2.00000
319 -4.0098 2.00000
320 -4.0088 2.00000
321 -0.2808 0.00000
322 -0.1771 0.00000
323 0.2655 0.00000
324 0.5676 0.00000
325 0.8971 0.00000
326 1.0149 0.00000
327 1.0565 0.00000
328 1.2060 0.00000
329 1.4654 0.00000
330 1.4868 0.00000
331 1.6058 0.00000
332 1.7019 0.00000
333 1.7474 0.00000
334 1.8238 0.00000
335 1.9434 0.00000
336 2.0990 0.00000
337 2.1661 0.00000
338 2.2866 0.00000
339 2.3004 0.00000
340 2.3575 0.00000
341 2.3755 0.00000
342 2.4086 0.00000
343 2.5222 0.00000
344 2.5233 0.00000
345 2.6021 0.00000
346 2.6175 0.00000
347 2.6911 0.00000
348 2.7130 0.00000
349 2.7558 0.00000
350 2.7983 0.00000
351 2.8092 0.00000
352 2.8891 0.00000
353 2.9923 0.00000
354 3.0102 0.00000
355 3.0567 0.00000
356 3.1089 0.00000
357 3.1563 0.00000
358 3.1799 0.00000
359 3.2201 0.00000
360 3.2555 0.00000
361 3.3372 0.00000
362 3.3729 0.00000
363 3.4198 0.00000
364 3.4409 0.00000
365 3.4591 0.00000
366 3.5035 0.00000
367 3.5242 0.00000
368 3.5553 0.00000
369 3.5656 0.00000
370 3.6218 0.00000
371 3.6645 0.00000
372 3.6723 0.00000
373 3.7022 0.00000
374 3.7298 0.00000
375 3.7419 0.00000
376 3.7634 0.00000
377 3.7830 0.00000
378 3.8252 0.00000
379 3.8867 0.00000
380 3.9044 0.00000
381 3.9497 0.00000
382 3.9713 0.00000
383 3.9873 0.00000
384 3.9887 0.00000
385 4.0394 0.00000
386 4.0563 0.00000
387 4.0586 0.00000
388 4.0850 0.00000
389 4.0932 0.00000
390 4.1444 0.00000
391 4.1579 0.00000
392 4.1926 0.00000
393 4.2222 0.00000
394 4.2293 0.00000
395 4.2694 0.00000
396 4.2780 0.00000
397 4.2967 0.00000
398 4.3336 0.00000
399 4.3728 0.00000
400 4.3857 0.00000
401 4.3911 0.00000
402 4.4346 0.00000
403 4.4589 0.00000
404 4.4929 0.00000
405 4.5065 0.00000
406 4.5134 0.00000
407 4.5397 0.00000
408 4.5825 0.00000
409 4.5998 0.00000
410 4.6191 0.00000
411 4.6298 0.00000
412 4.6391 0.00000
413 4.6514 0.00000
414 4.6744 0.00000
415 4.7028 0.00000
416 4.7475 0.00000
417 4.7521 0.00000
418 4.8075 0.00000
419 4.8118 0.00000
420 4.8283 0.00000
421 4.8414 0.00000
422 4.8580 0.00000
423 4.8744 0.00000
424 4.8863 0.00000
425 4.9330 0.00000
426 4.9406 0.00000
427 4.9792 0.00000
428 4.9892 0.00000
429 5.0016 0.00000
430 5.0094 0.00000
431 5.0255 0.00000
432 5.0480 0.00000
433 5.0504 0.00000
434 5.1132 0.00000
435 5.1345 0.00000
436 5.1629 0.00000
437 5.1697 0.00000
438 5.1840 0.00000
439 5.1974 0.00000
440 5.2155 0.00000
441 5.2467 0.00000
442 5.2558 0.00000
443 5.2582 0.00000
444 5.3066 0.00000
445 5.3138 0.00000
446 5.3210 0.00000
447 5.3529 0.00000
448 5.3729 0.00000
k-point 2 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -27.9339 2.00000
2 -27.9339 2.00000
3 -27.0885 2.00000
4 -27.0885 2.00000
5 -26.7576 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102406
Edisp (eV): -9.63732
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 137668.33318139929.29633************ 0.00000 0.00000 -225.05278
Hartree148129.69569149054.57932************ 0.00000 -0.00000 48.39587
E(xc) -2945.95790 -2937.24095 -2942.44093 -0.00000 0.00000 -1.09928
Local ************************280826.39981 -0.00000 0.00000 93.92511
n-local -1695.31459 -1692.31404 -1690.89026 -0.00000 -0.00000 -6.27950
augment 437.10742 411.73788 425.81138 0.00000 -0.00000 5.62130
Kinetic 12451.21365 12071.57186 12276.35477 0.00000 0.00000 84.48405
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.46600 -12.69267 -10.18110 -0.00000 0.00000 -0.27127
-------------------------------------------------------------------------------------
Total -6.66973 -3.14860 -5.36365 0.00000 0.00000 -0.27650
in kB -2.33456 -1.10208 -1.87740 0.00000 0.00000 -0.09678
external pressure = -1.77 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
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0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
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length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.674E+02 -.156E+02 -.191E+03 -.747E+02 0.164E+02 0.195E+03 0.732E+01 -.783E+00 -.383E+01 0.286E-04 -.190E-05 -.546E-04
-.117E+02 -.509E+02 -.934E+02 0.107E+02 0.570E+02 0.892E+02 0.965E+00 -.610E+01 0.424E+01 0.275E-04 0.443E-05 -.345E-04
-.117E+02 0.509E+02 -.934E+02 0.107E+02 -.570E+02 0.892E+02 0.965E+00 0.610E+01 0.424E+01 0.275E-04 -.443E-05 -.345E-04
-.304E+02 -.530E+02 -.213E+03 0.332E+02 0.583E+02 0.220E+03 -.281E+01 -.510E+01 -.625E+01 0.118E-04 -.995E-05 -.645E-04
-.304E+02 0.530E+02 -.213E+03 0.332E+02 -.583E+02 0.220E+03 -.281E+01 0.510E+01 -.625E+01 0.118E-04 0.995E-05 -.645E-04
0.616E+01 -.673E-01 0.175E+03 -.565E+01 0.691E-01 -.174E+03 -.477E+00 0.182E-02 -.137E+01 0.278E-04 0.409E-05 -.108E-03
0.616E+01 0.673E-01 0.175E+03 -.565E+01 -.691E-01 -.174E+03 -.477E+00 -.182E-02 -.137E+01 0.278E-04 -.409E-05 -.108E-03
0.232E+02 0.156E+01 0.248E+03 -.220E+02 -.635E+00 -.248E+03 -.122E+01 -.987E+00 -.192E+00 -.456E-06 -.208E-04 0.179E-04
0.232E+02 -.156E+01 0.248E+03 -.220E+02 0.635E+00 -.248E+03 -.122E+01 0.987E+00 -.192E+00 -.456E-06 0.208E-04 0.179E-04
-.944E+01 -.423E+00 -.194E+02 0.937E+01 -.524E-01 0.204E+02 0.161E+00 0.455E+00 -.995E+00 -.567E-04 -.688E-05 -.113E-03
-.944E+01 0.423E+00 -.194E+02 0.937E+01 0.524E-01 0.204E+02 0.161E+00 -.455E+00 -.995E+00 -.567E-04 0.688E-05 -.113E-03
0.377E+01 -.887E+00 -.201E+03 -.357E+01 0.743E+00 0.201E+03 -.257E+00 0.128E+00 0.916E+00 0.555E-04 -.108E-05 -.754E-04
0.377E+01 0.887E+00 -.201E+03 -.357E+01 -.743E+00 0.201E+03 -.257E+00 -.128E+00 0.916E+00 0.555E-04 0.108E-05 -.754E-04
-----------------------------------------------------------------------------------------------
0.732E+02 0.472E-10 0.216E+02 -.368E-12 0.398E-12 0.307E-11 -.732E+02 0.000E+00 -.216E+02 -.290E-04 -.558E-12 -.259E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.08060 4.99840 4.06796 0.024300 0.062491 0.276566
21.88105 2.21207 4.06796 0.024300 -0.062491 0.276566
1.34944 1.38116 4.37111 0.113984 0.137284 -0.058730
15.14989 5.82931 4.37111 0.113984 -0.137284 -0.058730
10.95670 1.36645 8.54776 0.179027 -0.075121 0.088234
24.75715 5.84402 8.54776 0.179027 0.075121 0.088234
3.82641 4.98901 8.58221 -0.184199 0.068934 0.066185
17.62686 2.22146 8.58221 -0.184199 -0.068934 0.066185
2.07611 2.50452 5.08773 -0.097732 -0.061535 -0.129498
15.87656 4.70595 5.08773 -0.097732 0.061535 -0.129498
7.21781 5.05965 5.24860 0.078010 -0.027899 0.132196
21.01826 2.15082 5.24860 0.078010 0.027899 0.132196
9.51493 5.18917 4.30725 0.143725 0.115109 0.055522
23.31538 2.02130 4.30725 0.143725 -0.115109 0.055522
7.84965 3.73079 3.30986 -0.115966 -0.180817 -0.119732
21.65010 3.47968 3.30986 -0.115966 0.180817 -0.119732
26.18502 6.93293 3.17646 0.184177 0.070811 -0.014827
12.38457 0.27754 3.17646 0.184177 -0.070811 -0.014827
0.97960 3.32383 7.51120 -0.043579 0.036223 0.002558
14.78005 3.88664 7.51120 -0.043579 -0.036223 0.002558
26.86486 4.14799 3.33686 -0.044991 -0.214448 -0.006200
13.06441 3.06248 3.33686 -0.044991 0.214448 -0.006200
10.38345 2.47607 2.80536 -0.004455 0.082464 0.180655
24.18390 4.73440 2.80536 -0.004455 -0.082464 0.180655
4.68995 2.71558 5.99304 0.032366 0.160064 -0.164052
18.49040 4.49489 5.99304 0.032366 -0.160064 -0.164052
5.04176 3.23537 3.42203 0.137429 -0.002866 0.172671
18.84221 3.97510 3.42203 0.137429 0.002866 0.172671
2.20132 5.06492 4.10133 0.140553 -0.097808 0.129996
16.00177 2.14555 4.10133 0.140553 0.097808 0.129996
4.54909 6.01746 9.33889 0.005027 0.022832 -0.021510
18.34954 1.19301 9.33889 0.005027 -0.022832 -0.021510
7.68625 6.20401 3.15172 0.102859 0.045272 -0.229772
21.48670 1.00646 3.15172 0.102859 -0.045272 -0.229772
10.13426 2.43361 7.89736 -0.057480 0.050015 0.043298
23.93471 4.77686 7.89736 -0.057480 -0.050015 0.043298
1.88138 1.14634 3.03322 0.016762 0.020409 0.097728
15.68183 6.06413 3.03322 0.016762 -0.020409 0.097728
10.67357 1.18108 9.96058 -0.043540 -0.048372 -0.117949
24.47402 6.02939 9.96058 -0.043540 0.048372 -0.117949
4.38714 4.92251 7.16643 0.078084 -0.013173 -0.026513
18.18759 2.28796 7.16643 0.078084 0.013173 -0.026513
27.48545 1.77249 4.33896 0.050426 -0.033716 0.022337
13.68500 5.43798 4.33896 0.050426 0.033716 0.022337
12.43036 1.77817 8.37511 -0.155019 -0.026190 -0.016735
26.23081 5.43230 8.37511 -0.155019 0.026190 -0.016735
2.36890 5.33859 8.48400 0.107426 -0.024085 0.063177
16.16935 1.87188 8.48400 0.107426 0.024085 0.063177
1.46725 0.13710 5.21992 0.018789 0.062875 -0.038796
15.26770 7.07337 5.21992 0.018789 -0.062875 -0.038796
10.75426 0.09884 7.75393 -0.047747 0.072409 0.012640
24.55471 7.11163 7.75393 -0.047747 -0.072409 0.012640
3.93353 3.63145 9.18057 0.043160 0.007593 -0.021129
17.73398 3.57902 9.18057 0.043160 -0.007593 -0.021129
11.14642 3.42448 5.59329 -0.101668 0.035378 0.000707
24.94687 3.78599 5.59329 -0.101668 -0.035378 0.000707
1.85529 0.62354 7.91413 -0.041906 0.045318 -0.000592
15.65574 6.58693 7.91413 -0.041906 -0.045318 -0.000592
10.28950 0.58155 5.14852 -0.022332 -0.097097 0.069201
24.08995 6.62892 5.14852 -0.022332 0.097097 0.069201
12.74519 4.13387 9.59375 -0.000623 -0.016198 -0.055541
26.54564 3.07660 9.59375 -0.000623 0.016198 -0.055541
26.96184 5.73672 5.83158 -0.037577 -0.088325 0.018296
13.16139 1.47375 5.83158 -0.037577 0.088325 0.018296
12.92541 5.92207 7.23246 -0.010855 -0.048786 -0.084345
26.72586 1.28840 7.23246 -0.010855 0.048786 -0.084345
1.78191 2.48668 10.24013 -0.081965 0.062645 -0.168588
15.58236 4.72379 10.24013 -0.081965 -0.062645 -0.168588
5.23703 6.29185 3.14989 -0.289481 0.215150 -0.213591
19.03748 0.91862 3.14989 -0.289481 -0.215150 -0.213591
7.36684 6.66139 9.97553 -0.091479 -0.188561 -0.079891
21.16729 0.54908 9.97553 -0.091479 0.188561 -0.079891
7.52593 2.78075 7.10641 -0.098812 -0.024282 0.018575
21.32638 4.42972 7.10641 -0.098812 0.024282 0.018575
7.45167 7.18058 7.40116 0.000007 -0.042820 0.023380
21.25212 0.02989 7.40116 0.000007 0.042820 0.023380
4.76659 7.17076 5.85501 0.158031 -0.062166 -0.093295
18.56704 0.03971 5.85501 0.158031 0.062166 -0.093295
6.99542 3.44879 10.39002 0.014711 -0.141192 0.049538
20.79587 3.76168 10.39002 0.014711 0.141192 0.049538
5.21339 1.37528 8.50292 0.044973 0.132650 0.039238
19.01384 5.83519 8.50292 0.044973 -0.132650 0.039238
6.87927 1.36334 4.62580 0.128308 0.046112 0.083384
20.67972 5.84713 4.62580 0.128308 -0.046112 0.083384
9.23953 4.94167 8.25544 -0.164977 -0.011570 0.013838
23.03998 2.26880 8.25544 -0.164977 0.011570 0.013838
13.46381 6.98733 9.92246 -0.008460 0.031742 -0.069016
27.26426 0.22314 9.92246 -0.008460 -0.031742 -0.069016
26.92986 6.65774 2.60864 -0.098752 -0.038057 0.067282
13.12941 0.55273 2.60864 -0.098752 0.038057 0.067282
1.38263 3.03409 6.66109 0.017029 0.053145 -0.034643
15.18308 4.17638 6.66109 0.017029 -0.053145 -0.034643
26.55041 0.54242 3.63736 -0.054583 -0.126029 -0.066178
12.74996 6.66805 3.63736 -0.054583 0.126029 -0.066178
1.48861 4.12149 7.83745 -0.015197 0.002385 0.016806
15.28906 3.08898 7.83745 -0.015197 -0.002385 0.016806
27.17783 3.30625 3.80225 -0.124908 0.115500 -0.126643
13.37738 3.90422 3.80225 -0.124908 -0.115500 -0.126643
26.37947 3.81149 2.56192 0.012449 0.035141 0.031314
12.57902 3.39898 2.56192 0.012449 -0.035141 0.031314
9.57350 3.00307 3.01949 0.019759 -0.046837 -0.071815
23.37395 4.20740 3.01949 0.019759 0.046837 -0.071815
23.86875 5.47831 2.27130 -0.024430 0.185840 -0.079905
10.06830 1.73216 2.27130 -0.024430 -0.185840 -0.079905
26.67528 1.79284 6.39925 -0.048211 0.029993 0.044314
12.87483 5.41763 6.39925 -0.048211 -0.029993 0.044314
3.78031 2.34133 5.91566 -0.045652 -0.081018 -0.007106
17.58076 4.86914 5.91566 -0.045652 0.081018 -0.007106
4.57606 3.61297 6.51133 0.081269 -0.147238 -0.070305
18.37651 3.59750 6.51133 0.081269 0.147238 -0.070305
6.01884 3.35861 3.27482 -0.088089 -0.030780 -0.074656
19.81929 3.85186 3.27482 -0.088089 0.030780 -0.074656
4.97507 2.82652 4.35359 0.044238 0.114814 -0.054715
18.77552 4.38395 4.35359 0.044238 -0.114814 -0.054715
1.85304 4.24070 4.53669 -0.036922 0.016475 -0.009864
15.65349 2.96977 4.53669 -0.036922 -0.016475 -0.009864
7.40001 2.15140 4.35052 0.040738 -0.046363 0.101027
21.20046 5.05907 4.35052 0.040738 0.046363 0.101027
10.75458 3.16685 6.47756 0.016573 0.040745 -0.023283
24.55503 4.04362 6.47756 0.016573 -0.040745 -0.023283
10.54474 4.09096 5.18069 -0.021083 -0.030562 0.149145
24.34519 3.11951 5.18069 -0.021083 0.030562 0.149145
2.03897 6.89408 8.20791 0.042626 0.018483 0.074010
15.83942 0.31639 8.20791 0.042626 -0.018483 0.074010
10.09739 6.91791 4.73806 -0.016771 0.014347 0.088763
23.89784 0.29256 4.73806 -0.016771 -0.014347 0.088763
12.65077 3.25326 9.11357 -0.006735 0.065553 -0.011347
26.45122 3.95721 9.11357 -0.006735 -0.065553 -0.011347
1.74234 0.53617 6.93726 0.036033 -0.042337 0.024667
15.54279 6.67430 6.93726 0.036033 0.042337 0.024667
10.34831 0.41165 6.13888 -0.014623 -0.025579 -0.069905
24.14876 6.79882 6.13888 -0.014623 0.025579 -0.069905
12.66970 3.91796 10.53576 0.061396 -0.003865 0.034050
26.47015 3.29251 10.53576 0.061396 0.003865 0.034050
-0.07245 6.53829 5.80780 0.062321 -0.009965 -0.025889
13.72800 0.67218 5.80780 0.062321 0.009965 -0.025889
12.04889 6.37666 7.39460 0.074304 0.009587 0.033812
25.84934 0.83381 7.39460 0.074304 -0.009587 0.033812
2.58470 2.95715 9.85759 -0.075565 -0.002066 0.059470
16.38515 4.25332 9.85759 -0.075565 0.002066 0.059470
12.94713 1.65660 6.79366 0.031941 -0.035651 0.017232
26.74758 5.55387 6.79366 0.031941 0.035651 0.017232
6.59568 6.24264 3.05680 -0.250502 -0.030889 0.126734
20.39613 0.96783 3.05680 -0.250502 0.030889 0.126734
6.51888 6.16553 10.04059 0.066995 0.052622 0.026119
20.31933 1.04494 10.04059 0.066995 -0.052622 0.026119
8.41701 2.51948 7.45645 0.049125 0.038123 -0.017592
22.21746 4.69099 7.45645 0.049125 -0.038123 -0.017592
4.88990 -0.10776 2.74152 0.049997 0.104151 0.014309
18.69035 0.10776 2.74152 0.049997 -0.104151 0.014309
7.28929 0.21255 10.57039 0.013175 0.092222 0.052160
21.08974 6.99792 10.57039 0.013175 -0.092222 0.052160
7.60134 3.70445 6.79848 -0.028282 -0.005198 0.026545
21.40179 3.50602 6.79848 -0.028282 0.005198 0.026545
7.68599 6.34029 6.97083 0.021011 -0.039546 -0.075679
21.48644 0.87018 6.97083 0.021011 0.039546 -0.075679
4.63935 6.31931 6.37833 0.017528 0.048111 0.007644
18.43980 0.89116 6.37833 0.017528 -0.048111 0.007644
6.55029 2.60511 10.18621 -0.045671 0.196866 -0.170835
20.35074 4.60536 10.18621 -0.045671 -0.196866 -0.170835
7.48042 7.00050 8.39906 -0.078770 0.069441 -0.030652
21.28087 0.20997 8.39906 -0.078770 -0.069441 -0.030652
5.05179 6.91504 4.94683 0.012802 -0.002668 0.061652
18.85224 0.29543 4.94683 0.012802 0.002668 0.061652
7.47029 3.67586 9.56886 0.086410 0.049944 0.003408
21.27074 3.53461 9.56886 0.086410 -0.049944 0.003408
4.73393 0.56259 8.79159 0.036262 -0.054086 0.089081
18.53438 6.64788 8.79159 0.036262 0.054086 0.089081
7.36955 0.58901 4.28222 0.053170 -0.074934 -0.019913
21.17000 6.62146 4.28222 0.053170 0.074934 -0.019913
9.81963 4.23064 8.59317 -0.049504 -0.016259 -0.155223
23.62008 2.97983 8.59317 -0.049504 0.016259 -0.155223
1.86826 5.90483 4.56098 -0.079475 0.074572 -0.015595
15.66871 1.30564 4.56098 -0.079475 -0.074572 -0.015595
9.64819 5.78565 8.52832 0.014983 0.033515 -0.088299
23.44864 1.42482 8.52832 0.014983 -0.033515 -0.088299
4.67951 2.19152 8.70865 -0.004837 -0.126361 0.048883
18.47996 5.01895 8.70865 -0.004837 0.126361 0.048883
12.59636 6.89767 10.36357 0.052141 -0.031376 -0.019668
26.39681 0.31280 10.36357 0.052141 0.031376 -0.019668
13.31359 0.58769 9.35608 0.028461 -0.075647 0.055667
27.11404 6.62278 9.35608 0.028461 0.075647 0.055667
15.91807 5.29945 10.94005 0.014609 0.163686 0.093014
2.11762 1.91102 10.94005 0.014609 -0.163686 0.093014
11.74448 1.85187 4.44647 0.033754 -0.012208 -0.158302
25.54493 5.35860 4.44647 0.033754 0.012208 -0.158302
4.02647 4.89271 3.54002 0.036863 -0.011850 0.127768
17.82692 2.31776 3.54002 0.036863 0.011850 0.127768
6.12792 1.32618 6.67547 0.083331 -0.023070 0.008881
19.92837 5.88429 6.67547 0.083331 0.023070 0.008881
14.21390 5.38801 8.77454 -0.060018 -0.014825 0.064640
0.41345 1.82246 8.77454 -0.060018 0.014825 0.064640
-----------------------------------------------------------------------------------
total drift: -0.000193 0.000000 -0.001098
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1010.0664021367 eV
energy without entropy= -1010.0664021367 energy(sigma->0) = -1010.06640214
d Force = 0.1016500E+00[ 0.444E-01, 0.159E+00] d Energy = 0.1019316E+00-0.282E-03
d Force =-0.2957358E+02[-0.284E+02,-0.307E+02] d Ewald =-0.2957090E+02-0.268E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.101932 1 .order -0.101650 -0.158922 -0.044378
(g-gl).g = 0.411E+00 g.g = 0.398E+00 gl.gl = 0.387E+00
g(Force) = 0.398E+00 g(Stress)= 0.000E+00 ortho = 0.972E-03
gamma = 1.05959
trial = 0.39804
opt step = 0.54917 (harmonic = 0.55225) maximal distance =0.03949773
next E = -1010.074843 (d E = -0.11037)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 55( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1267169E-01 (-0.8890507E+00)
number of electron 639.9999994 magnetization
augmentation part 48.6525257 magnetization
free energy = -0.100041639996E+04 energy without entropy= -0.100041639996E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 55( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1595979E-01 (-0.1778374E-01)
number of electron 639.9999994 magnetization
augmentation part 48.6563397 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9802
0.9802
free energy = -0.100043235974E+04 energy without entropy= -0.100043235974E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 55( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.1233474E-02 (-0.3042851E-03)
number of electron 639.9999994 magnetization
augmentation part 48.6554150 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4895
1.0042 1.9748
free energy = -0.100043112627E+04 energy without entropy= -0.100043112627E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 55( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.3766095E-03 (-0.2500842E-03)
number of electron 639.9999994 magnetization
augmentation part 48.6552497 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3993
2.2499 0.9740 0.9740
free energy = -0.100043074966E+04 energy without entropy= -0.100043074966E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 55( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.1119231E-05 (-0.5207470E-04)
number of electron 639.9999994 magnetization
augmentation part 48.6552232 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3339
2.3622 1.0845 1.0845 0.8044
free energy = -0.100043074854E+04 energy without entropy= -0.100043074854E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 55( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1370801E-04 (-0.1094244E-04)
number of electron 639.9999994 magnetization
augmentation part 48.6552934 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3400
2.4668 1.1539 1.1539 0.9626 0.9626
free energy = -0.100043076225E+04 energy without entropy= -0.100043076225E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 55( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1700759E-04 (-0.5515518E-06)
number of electron 639.9999994 magnetization
augmentation part 48.6553898 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4215
2.6433 1.9462 1.0574 0.8464 1.0179 1.0179
free energy = -0.100043077926E+04 energy without entropy= -0.100043077926E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 55( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.2983108E-04 (-0.8857148E-06)
number of electron 639.9999994 magnetization
augmentation part 48.6554216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4412
2.6853 1.8833 1.4659 0.9861 0.9861 1.0407 1.0407
free energy = -0.100043080909E+04 energy without entropy= -0.100043080909E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 55( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.2726176E-04 (-0.4735587E-06)
number of electron 639.9999994 magnetization
augmentation part 48.6554280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4194
2.5881 2.3156 1.3283 1.3283 1.0266 1.0266 0.8707 0.8707
free energy = -0.100043083635E+04 energy without entropy= -0.100043083635E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 55( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1834016E-04 (-0.5034782E-07)
number of electron 639.9999994 magnetization
augmentation part 48.6554236 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4734
2.7079 2.7079 1.6756 1.0434 1.0434 1.2327 0.9417 0.9538 0.9538
free energy = -0.100043085469E+04 energy without entropy= -0.100043085469E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 55( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.2308661E-04 (-0.3676413E-07)
number of electron 639.9999994 magnetization
augmentation part 48.6554320 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5767
3.9861 2.6496 1.8001 1.0409 1.0409 1.2000 1.1225 1.1225 0.9021 0.9021
free energy = -0.100043087778E+04 energy without entropy= -0.100043087778E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 55( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1422728E-04 (-0.2513816E-08)
number of electron 639.9999994 magnetization
augmentation part 48.6554421 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5899
4.5962 2.6532 1.7460 1.7460 1.0154 1.0154 1.0505 1.0505 0.8413 0.8872
0.8872
free energy = -0.100043089200E+04 energy without entropy= -0.100043089200E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 55( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.8368297E-05 ( 0.8295239E-07)
number of electron 639.9999994 magnetization
augmentation part 48.6554421 magnetization
free energy = -0.100043090037E+04 energy without entropy= -0.100043090037E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.4685 2 -99.4685 3 -98.7886 4 -98.7886 5 -98.2368
6 -98.2368 7 -98.4180 8 -98.4180 9 -78.5989 10 -78.5989
11 -78.8070 12 -78.8070 13 -79.0703 14 -79.0703 15 -79.2087
16 -79.2087 17 -79.4008 18 -79.4008 19 -78.3394 20 -78.3394
21 -79.2245 22 -79.2245 23 -79.8182 24 -79.8182 25 -79.2369
26 -79.2369 27 -80.0659 28 -80.0659 29 -79.9739 30 -79.9739
31 -77.8650 32 -77.8650 33 -79.7851 34 -79.7851 35 -78.0788
36 -78.0788 37 -78.0699 38 -78.0699 39 -77.5132 40 -77.5132
41 -78.2795 42 -78.2795 43 -78.5615 44 -78.5615 45 -78.0735
46 -78.0735 47 -77.9904 48 -77.9904 49 -78.6042 50 -78.6042
51 -78.0461 52 -78.0461 53 -78.1173 54 -78.1173 55 -78.8041
56 -78.8041 57 -78.1957 58 -78.1957 59 -78.8784 60 -78.8784
61 -78.7070 62 -78.7070 63 -78.5857 64 -78.5857 65 -78.4899
66 -78.4899 67 -78.7798 68 -78.7798 69 -79.0690 70 -79.0690
71 -78.3846 72 -78.3846 73 -78.8111 74 -78.8111 75 -78.4168
76 -78.4168 77 -78.7810 78 -78.7810 79 -77.3665 80 -77.3665
81 -78.5618 82 -78.5618 83 -79.5128 84 -79.5128 85 -77.5783
86 -77.5783 87 -78.8581 88 -78.8581 89 -43.3764 90 -43.3764
91 -42.1166 92 -42.1166 93 -42.3696 94 -42.3696 95 -41.5421
96 -41.5421 97 -42.1635 98 -42.1635 99 -43.2878 100 -43.2878
101 -43.1279 102 -43.1279 103 -43.8795 104 -43.8795 105 -42.3790
106 -42.3790 107 -42.7582 108 -42.7582 109 -41.6847 110 -41.6847
111 -43.3625 112 -43.3625 113 -42.8456 114 -42.8456 115 -43.1649
116 -43.1649 117 -43.1556 118 -43.1556 119 -41.9641 120 -41.9641
121 -42.3894 122 -42.3894 123 -41.4062 124 -41.4062 125 -42.5538
126 -42.5538 127 -41.6332 128 -41.6332 129 -41.8952 130 -41.8952
131 -41.9044 132 -41.9044 133 -42.8697 134 -42.8697 135 -42.2414
136 -42.2414 137 -41.6536 138 -41.6536 139 -41.7490 140 -41.7490
141 -41.6822 142 -41.6822 143 -41.9191 144 -41.9191 145 -41.8776
146 -41.8776 147 -42.0439 148 -42.0439 149 -43.4128 150 -43.4128
151 -42.4465 152 -42.4465 153 -42.5067 154 -42.5067 155 -42.3173
156 -42.3173 157 -41.8561 158 -41.8561 159 -41.4839 160 -41.4839
161 -41.2430 162 -41.2430 163 -42.5920 164 -42.5920 165 -41.2589
166 -41.2589 167 -42.0284 168 -42.0284 169 -43.2333 170 -43.2333
171 -41.4397 172 -41.4397 173 -42.6049 174 -42.6049 175 -41.4104
176 -41.4104 177 -41.8176 178 -41.8176 179 -42.7112 180 -42.7112
181 -42.0128 182 -42.0128 183 -43.0070 184 -43.0070 185 -42.9030
186 -42.9030 187 -44.8932 188 -44.8932 189 -42.7247 190 -42.7247
191 -42.3827 192 -42.3827
E-fermi : -3.7100 XC(G=0): -3.5727 alpha+bet : -2.5444
Fermi energy: -3.7099595400
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.9470 2.00000
2 -27.9470 2.00000
3 -27.0849 2.00000
4 -27.0849 2.00000
5 -26.7702 2.00000
6 -26.7702 2.00000
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215 -7.0870 2.00000
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217 -6.9918 2.00000
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255 -6.1712 2.00000
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258 -6.1198 2.00000
259 -6.1138 2.00000
260 -6.1136 2.00000
261 -6.0786 2.00000
262 -6.0654 2.00000
263 -5.9971 2.00000
264 -5.9894 2.00000
265 -5.9776 2.00000
266 -5.9765 2.00000
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268 -5.9030 2.00000
269 -5.8630 2.00000
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272 -5.8055 2.00000
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276 -5.7093 2.00000
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280 -5.5904 2.00000
281 -5.5142 2.00000
282 -5.5129 2.00000
283 -5.4764 2.00000
284 -5.4756 2.00000
285 -5.4355 2.00000
286 -5.4336 2.00000
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305 -4.5807 2.00000
306 -4.5797 2.00000
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316 -4.2602 2.00000
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318 -4.1863 2.00000
319 -4.0197 2.00000
320 -4.0188 2.00000
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323 0.2678 0.00000
324 0.5754 0.00000
325 0.8937 0.00000
326 1.0207 0.00000
327 1.0545 0.00000
328 1.2029 0.00000
329 1.4726 0.00000
330 1.4953 0.00000
331 1.6144 0.00000
332 1.7014 0.00000
333 1.7519 0.00000
334 1.8223 0.00000
335 1.9488 0.00000
336 2.1012 0.00000
337 2.1724 0.00000
338 2.2792 0.00000
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345 2.6048 0.00000
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350 2.7994 0.00000
351 2.8092 0.00000
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353 2.9869 0.00000
354 3.0128 0.00000
355 3.0656 0.00000
356 3.1058 0.00000
357 3.1598 0.00000
358 3.1796 0.00000
359 3.2143 0.00000
360 3.2524 0.00000
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362 3.3731 0.00000
363 3.4209 0.00000
364 3.4394 0.00000
365 3.4563 0.00000
366 3.5029 0.00000
367 3.5254 0.00000
368 3.5544 0.00000
369 3.5642 0.00000
370 3.6211 0.00000
371 3.6658 0.00000
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373 3.7024 0.00000
374 3.7249 0.00000
375 3.7398 0.00000
376 3.7580 0.00000
377 3.7763 0.00000
378 3.8320 0.00000
379 3.8808 0.00000
380 3.9012 0.00000
381 3.9403 0.00000
382 3.9724 0.00000
383 3.9849 0.00000
384 3.9868 0.00000
385 4.0364 0.00000
386 4.0495 0.00000
387 4.0548 0.00000
388 4.0816 0.00000
389 4.0875 0.00000
390 4.1421 0.00000
391 4.1502 0.00000
392 4.1872 0.00000
393 4.2165 0.00000
394 4.2208 0.00000
395 4.2579 0.00000
396 4.2762 0.00000
397 4.2939 0.00000
398 4.3293 0.00000
399 4.3617 0.00000
400 4.3781 0.00000
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402 4.4269 0.00000
403 4.4515 0.00000
404 4.4853 0.00000
405 4.5013 0.00000
406 4.5021 0.00000
407 4.5341 0.00000
408 4.5691 0.00000
409 4.5964 0.00000
410 4.6144 0.00000
411 4.6206 0.00000
412 4.6297 0.00000
413 4.6411 0.00000
414 4.6678 0.00000
415 4.6994 0.00000
416 4.7435 0.00000
417 4.7446 0.00000
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419 4.8045 0.00000
420 4.8174 0.00000
421 4.8368 0.00000
422 4.8471 0.00000
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424 4.8882 0.00000
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426 4.9298 0.00000
427 4.9736 0.00000
428 4.9781 0.00000
429 4.9854 0.00000
430 5.0023 0.00000
431 5.0195 0.00000
432 5.0346 0.00000
433 5.0416 0.00000
434 5.1081 0.00000
435 5.1263 0.00000
436 5.1528 0.00000
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438 5.1764 0.00000
439 5.1878 0.00000
440 5.2079 0.00000
441 5.2367 0.00000
442 5.2463 0.00000
443 5.2482 0.00000
444 5.2998 0.00000
445 5.3023 0.00000
446 5.3149 0.00000
447 5.3423 0.00000
448 5.3552 0.00000
k-point 2 : 0.0000 0.3333 0.0000
band No. band energies occupation
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2 -27.9460 2.00000
3 -27.0816 2.00000
4 -27.0816 2.00000
5 -26.7685 2.00000
6 -26.7685 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102424
Edisp (eV): -9.64392
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 137679.24407139952.25873************ 0.00000 -0.00000 -214.51534
Hartree148131.48897149064.51256************ 0.00000 -0.00000 48.96322
E(xc) -2945.85200 -2937.09623 -2942.38037 -0.00000 0.00000 -1.06964
Local ************************280851.07015 -0.00000 -0.00000 85.71819
n-local -1694.91278 -1691.84852 -1690.96745 0.00000 -0.00000 -6.11415
augment 436.99361 411.59164 425.94685 -0.00000 0.00000 5.47384
Kinetic 12449.62490 12068.83592 12278.95788 -0.00000 0.00000 82.06188
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.45092 -12.68879 -10.18089 -0.00000 0.00000 -0.26585
-------------------------------------------------------------------------------------
Total -6.49489 -3.44110 -6.40042 0.00000 0.00000 0.25215
in kB -2.27336 -1.20446 -2.24029 0.00000 0.00000 0.08826
external pressure = -1.91 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
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0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
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length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.419E+02 0.187E+02 -.645E+02 0.460E+02 -.209E+02 0.580E+02 -.409E+01 0.221E+01 0.669E+01 -.381E-04 0.251E-04 -.549E-04
0.328E+02 0.435E+02 -.122E+03 -.365E+02 -.503E+02 0.124E+03 0.370E+01 0.667E+01 -.231E+01 -.289E-05 0.551E-05 -.472E-04
0.328E+02 -.435E+02 -.122E+03 -.365E+02 0.503E+02 0.124E+03 0.370E+01 -.667E+01 -.231E+01 -.289E-05 -.551E-05 -.472E-04
-.406E+02 0.418E+02 0.111E+03 0.447E+02 -.485E+02 -.114E+03 -.401E+01 0.661E+01 0.284E+01 -.244E-04 0.465E-05 0.224E-04
-.406E+02 -.418E+02 0.111E+03 0.447E+02 0.485E+02 -.114E+03 -.401E+01 -.661E+01 0.284E+01 -.244E-04 -.465E-05 0.224E-04
-.391E+02 0.380E+02 -.126E+03 0.438E+02 -.441E+02 0.129E+03 -.471E+01 0.613E+01 -.274E+01 -.610E-05 -.505E-05 -.430E-04
-.391E+02 -.380E+02 -.126E+03 0.438E+02 0.441E+02 0.129E+03 -.471E+01 -.613E+01 -.274E+01 -.610E-05 0.505E-05 -.430E-04
0.101E+02 -.300E+02 0.618E+02 -.124E+02 0.357E+02 -.589E+02 0.222E+01 -.568E+01 -.299E+01 0.174E-04 -.535E-05 0.315E-04
0.101E+02 0.300E+02 0.618E+02 -.124E+02 -.357E+02 -.589E+02 0.222E+01 0.568E+01 -.299E+01 0.174E-04 0.535E-05 0.315E-04
-.250E+02 -.506E+02 -.116E+03 0.283E+02 0.579E+02 0.118E+03 -.329E+01 -.727E+01 -.221E+01 -.105E-04 0.540E-05 -.409E-04
-.250E+02 0.506E+02 -.116E+03 0.283E+02 -.579E+02 0.118E+03 -.329E+01 0.727E+01 -.221E+01 -.105E-04 -.540E-05 -.409E-04
0.252E+02 -.367E+02 -.109E+03 -.290E+02 0.427E+02 0.111E+03 0.387E+01 -.625E+01 -.152E+01 -.775E-05 -.848E-06 -.446E-04
0.252E+02 0.367E+02 -.109E+03 -.290E+02 -.427E+02 0.111E+03 0.387E+01 0.625E+01 -.152E+01 -.775E-05 0.848E-06 -.446E-04
0.675E+02 0.156E+02 -.191E+03 -.748E+02 -.164E+02 0.195E+03 0.734E+01 0.773E+00 -.380E+01 0.211E-04 0.338E-05 -.126E-03
0.675E+02 -.156E+02 -.191E+03 -.748E+02 0.164E+02 0.195E+03 0.734E+01 -.773E+00 -.380E+01 0.211E-04 -.338E-05 -.126E-03
-.120E+02 -.511E+02 -.936E+02 0.111E+02 0.571E+02 0.894E+02 0.927E+00 -.610E+01 0.422E+01 0.362E-05 0.596E-05 -.630E-04
-.120E+02 0.511E+02 -.936E+02 0.111E+02 -.571E+02 0.894E+02 0.927E+00 0.610E+01 0.422E+01 0.362E-05 -.596E-05 -.630E-04
-.306E+02 -.537E+02 -.213E+03 0.336E+02 0.591E+02 0.219E+03 -.285E+01 -.520E+01 -.624E+01 0.101E-04 -.716E-05 -.116E-03
-.306E+02 0.537E+02 -.213E+03 0.336E+02 -.591E+02 0.219E+03 -.285E+01 0.520E+01 -.624E+01 0.101E-04 0.716E-05 -.116E-03
0.612E+01 -.146E+00 0.175E+03 -.560E+01 0.143E+00 -.173E+03 -.473E+00 0.161E-01 -.136E+01 0.159E-04 -.179E-04 -.198E-04
0.612E+01 0.146E+00 0.175E+03 -.560E+01 -.143E+00 -.173E+03 -.473E+00 -.161E-01 -.136E+01 0.159E-04 0.179E-04 -.198E-04
0.231E+02 0.164E+01 0.247E+03 -.219E+02 -.720E+00 -.247E+03 -.113E+01 -.956E+00 -.194E+00 0.249E-04 0.233E-04 0.192E-03
0.231E+02 -.164E+01 0.247E+03 -.219E+02 0.720E+00 -.247E+03 -.113E+01 0.956E+00 -.194E+00 0.249E-04 -.233E-04 0.192E-03
-.939E+01 -.493E+00 -.197E+02 0.931E+01 0.193E-01 0.207E+02 0.166E+00 0.459E+00 -.101E+01 -.600E-04 0.520E-06 -.365E-04
-.939E+01 0.493E+00 -.197E+02 0.931E+01 -.193E-01 0.207E+02 0.166E+00 -.459E+00 -.101E+01 -.600E-04 -.520E-06 -.365E-04
0.379E+01 -.841E+00 -.201E+03 -.359E+01 0.698E+00 0.201E+03 -.256E+00 0.130E+00 0.919E+00 0.410E-04 0.802E-05 -.855E-04
0.379E+01 0.841E+00 -.201E+03 -.359E+01 -.698E+00 0.201E+03 -.256E+00 -.130E+00 0.919E+00 0.410E-04 -.802E-05 -.855E-04
-----------------------------------------------------------------------------------------------
0.745E+02 0.206E-10 0.215E+02 0.163E-11 0.177E-12 -.114E-11 -.745E+02 0.000E+00 -.215E+02 -.167E-03 -.248E-12 -.590E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.07800 5.00017 4.06517 -0.050800 0.070992 0.335133
21.87845 2.21030 4.06517 -0.050800 -0.070992 0.335133
1.34696 1.38091 4.37246 0.196248 0.113617 -0.128424
15.14741 5.82956 4.37246 0.196248 -0.113617 -0.128424
10.95719 1.36577 8.54523 0.211042 -0.091656 0.298047
24.75764 5.84470 8.54523 0.211042 0.091656 0.298047
3.82650 4.98741 8.58257 -0.182572 0.189836 -0.050843
17.62695 2.22306 8.58257 -0.182572 -0.189836 -0.050843
2.07345 2.50511 5.08847 -0.113710 -0.079481 -0.131143
15.87390 4.70536 5.08847 -0.113710 0.079481 -0.131143
7.21316 5.06092 5.24552 0.088779 -0.025730 0.085327
21.01361 2.14955 5.24552 0.088779 0.025730 0.085327
9.50942 5.19022 4.31024 0.241442 0.133843 0.053835
23.30987 2.02025 4.31024 0.241442 -0.133843 0.053835
7.85007 3.73376 3.30623 -0.133456 -0.225820 -0.131938
21.65052 3.47671 3.30623 -0.133456 0.225820 -0.131938
26.18685 6.93088 3.17512 0.197454 0.073773 -0.015330
12.38640 0.27959 3.17512 0.197454 -0.073773 -0.015330
0.97982 3.32221 7.51091 -0.069888 0.079253 0.070844
14.78027 3.88826 7.51091 -0.069888 -0.079253 0.070844
26.85878 4.14695 3.33424 -0.024609 -0.246461 -0.009824
13.05833 3.06352 3.33424 -0.024609 0.246461 -0.009824
10.38367 2.47149 2.80538 0.003139 0.169517 0.227489
24.18412 4.73898 2.80538 0.003139 -0.169517 0.227489
4.68963 2.71318 5.99603 0.020519 0.175522 -0.147567
18.49008 4.49729 5.99603 0.020519 -0.175522 -0.147567
5.04728 3.24204 3.42578 0.285733 -0.079735 0.255744
18.84773 3.96843 3.42578 0.285733 0.079735 0.255744
2.20129 5.06543 4.10132 0.057415 -0.037335 0.195371
16.00174 2.14504 4.10132 0.057415 0.037335 0.195371
4.54804 6.01750 9.33884 0.002498 -0.004243 -0.023950
18.34849 1.19297 9.33884 0.002498 0.004243 -0.023950
7.68434 6.20439 3.14664 0.140973 0.038349 -0.210372
21.48479 1.00608 3.14664 0.140973 -0.038349 -0.210372
10.13339 2.43412 7.90043 -0.059465 0.058509 0.012729
23.93384 4.77635 7.90043 -0.059465 -0.058509 0.012729
1.88189 1.14485 3.03427 -0.021857 0.033093 0.167019
15.68234 6.06562 3.03427 -0.021857 -0.033093 0.167019
10.67764 1.17728 9.96114 -0.033814 -0.035253 -0.246667
24.47809 6.03319 9.96114 -0.033814 0.035253 -0.246667
4.38916 4.92156 7.16499 0.056167 -0.022790 0.040950
18.18961 2.28891 7.16499 0.056167 0.022790 0.040950
27.48347 1.77143 4.33815 0.042024 -0.027384 0.024374
13.68302 5.43904 4.33815 0.042024 0.027384 0.024374
12.43160 1.77991 8.37454 -0.186023 -0.037775 -0.044573
26.23205 5.43056 8.37454 -0.186023 0.037775 -0.044573
2.36904 5.33955 8.48078 0.132471 -0.055474 0.077588
16.16949 1.87092 8.48078 0.132471 0.055474 0.077588
1.46583 0.13605 5.22173 0.008250 0.085688 -0.049069
15.26628 7.07442 5.22173 0.008250 -0.085688 -0.049069
10.75467 0.09892 7.75142 -0.051009 0.081732 -0.005181
24.55512 7.11155 7.75142 -0.051009 -0.081732 -0.005181
3.93333 3.63133 9.17953 0.041691 -0.049815 0.014892
17.73378 3.57914 9.17953 0.041691 0.049815 0.014892
11.14665 3.42515 5.59379 -0.060677 -0.032752 0.062991
24.94710 3.78532 5.59379 -0.060677 0.032752 0.062991
1.85654 0.62549 7.91549 -0.042892 0.055296 0.050080
15.65699 6.58498 7.91549 -0.042892 -0.055296 0.050080
10.28983 0.57999 5.14632 -0.019384 -0.069773 0.096626
24.09028 6.63048 5.14632 -0.019384 0.069773 0.096626
12.74326 4.13477 9.59399 0.001638 -0.049538 -0.113931
26.54371 3.07570 9.59399 0.001638 0.049538 -0.113931
26.96223 5.73583 5.83098 -0.047642 -0.097847 0.023179
13.16178 1.47464 5.83098 -0.047642 0.097847 0.023179
12.92726 5.92370 7.23062 0.018408 -0.088119 -0.112395
26.72771 1.28677 7.23062 0.018408 0.088119 -0.112395
1.78118 2.48737 10.24206 -0.112570 0.138850 -0.258194
15.58163 4.72310 10.24206 -0.112570 -0.138850 -0.258194
5.23596 6.29455 3.15853 -0.340613 0.279550 -0.265536
19.03641 0.91592 3.15853 -0.340613 -0.279550 -0.265536
7.36764 6.66016 9.97759 -0.050754 -0.177615 -0.097992
21.16809 0.55031 9.97759 -0.050754 0.177615 -0.097992
7.52733 2.78102 7.10344 -0.141229 0.036755 -0.011915
21.32778 4.42945 7.10344 -0.141229 -0.036755 -0.011915
7.45189 7.18049 7.40246 0.017409 -0.072196 0.024506
21.25234 0.02998 7.40246 0.017409 0.072196 0.024506
4.76842 7.17030 5.85351 0.188047 -0.081972 -0.160397
18.56887 0.04017 5.85351 0.188047 0.081972 -0.160397
6.99643 3.44488 10.39511 0.105854 -0.098278 -0.128197
20.79688 3.76559 10.39511 0.105854 0.098278 -0.128197
5.21495 1.37393 8.50558 0.045998 0.211518 0.041940
19.01540 5.83654 8.50558 0.045998 -0.211518 0.041940
6.88308 1.36238 4.62590 0.067829 0.056532 0.128081
20.68353 5.84809 4.62590 0.067829 -0.056532 0.128081
9.23524 4.94136 8.24692 -0.155813 -0.019727 0.022986
23.03569 2.26911 8.24692 -0.155813 0.019727 0.022986
13.46158 6.98512 9.92140 -0.002578 0.062826 -0.087778
27.26203 0.22535 9.92140 -0.002578 -0.062826 -0.087778
26.93433 6.65374 2.61090 -0.115500 -0.029155 0.080270
13.13388 0.55673 2.61090 -0.115500 0.029155 0.080270
1.38032 3.03424 6.66096 0.049790 0.027751 -0.101002
15.18077 4.17623 6.66096 0.049790 -0.027751 -0.101002
26.55013 0.54143 3.63641 -0.053621 -0.137490 -0.077780
12.74968 6.66904 3.63641 -0.053621 0.137490 -0.077780
1.48781 4.12134 7.83576 -0.019688 -0.003248 0.015386
15.28826 3.08913 7.83576 -0.019688 0.003248 0.015386
27.17894 3.30574 3.79673 -0.146886 0.137085 -0.132173
13.37849 3.90473 3.79673 -0.146886 -0.137085 -0.132173
26.37286 3.80958 2.55959 0.019281 0.044659 0.047567
12.57241 3.40089 2.55959 0.019281 -0.044659 0.047567
9.57615 3.00524 3.01337 0.031673 -0.066572 -0.071099
23.37660 4.20523 3.01337 0.031673 0.066572 -0.071099
23.86788 5.48412 2.27678 -0.056520 0.249951 -0.127464
10.06743 1.72635 2.27678 -0.056520 -0.249951 -0.127464
26.67338 1.79804 6.40115 -0.044382 0.014728 0.064503
12.87293 5.41243 6.40115 -0.044382 -0.014728 0.064503
3.78117 2.33541 5.91923 -0.027302 -0.062709 -0.004486
17.58162 4.87506 5.91923 -0.027302 0.062709 -0.004486
4.57444 3.61423 6.51270 0.082683 -0.187195 -0.088340
18.37489 3.59624 6.51270 0.082683 0.187195 -0.088340
6.02965 3.36363 3.28569 -0.232058 -0.024406 -0.086267
19.83010 3.84684 3.28569 -0.232058 0.024406 -0.086267
4.97946 2.81978 4.35407 0.024046 0.183203 -0.137307
18.77991 4.39069 4.35407 0.024046 -0.183203 -0.137307
1.85121 4.24181 4.53751 -0.031214 0.033911 -0.019393
15.65166 2.96866 4.53751 -0.031214 -0.033911 -0.019393
7.40224 2.15051 4.35260 0.073246 -0.014976 0.087173
21.20269 5.05996 4.35260 0.073246 0.014976 0.087173
10.75752 3.16578 6.47931 0.016032 0.052832 -0.044236
24.55797 4.04469 6.47931 0.016032 -0.052832 -0.044236
10.54307 4.08840 5.18387 -0.071108 0.027877 0.113149
24.34352 3.12207 5.18387 -0.071108 -0.027877 0.113149
2.04024 6.89654 8.20970 0.047056 0.008134 0.075247
15.84069 0.31393 8.20970 0.047056 -0.008134 0.075247
10.09841 6.91590 4.73806 -0.025701 -0.010627 0.075180
23.89886 0.29457 4.73806 -0.025701 0.010627 0.075180
12.64860 3.25344 9.11191 -0.002699 0.103406 0.017497
26.44905 3.95703 9.11191 -0.002699 -0.103406 0.017497
1.73973 0.53640 6.94046 0.035165 -0.044342 -0.030368
15.54018 6.67407 6.94046 0.035165 0.044342 -0.030368
10.34709 0.41260 6.13733 -0.013061 -0.031758 -0.078659
24.14754 6.79787 6.13733 -0.013061 0.031758 -0.078659
12.67178 3.91749 10.53542 0.057684 -0.012222 0.061629
26.47223 3.29298 10.53542 0.057684 0.012222 0.061629
-0.07334 6.53809 5.80684 0.071893 -0.000530 -0.028693
13.72711 0.67238 5.80684 0.071893 0.000530 -0.028693
12.05071 6.37496 7.39391 0.041591 0.030312 0.039660
25.85116 0.83551 7.39391 0.041591 -0.030312 0.039660
2.58256 2.96010 9.85874 -0.088827 -0.020838 0.070942
16.38301 4.25037 9.85874 -0.088827 0.020838 0.070942
12.94829 1.65686 6.79345 0.031039 -0.032047 0.016425
26.74874 5.55361 6.79345 0.031039 0.032047 0.016425
6.59540 6.24114 3.05603 -0.283790 -0.009146 0.122484
20.39585 0.96933 3.05603 -0.283790 0.009146 0.122484
6.51923 6.16685 10.04145 0.030923 0.035053 0.033547
20.31968 1.04362 10.04145 0.030923 -0.035053 0.033547
8.41614 2.52030 7.45595 0.086830 0.031073 -0.004237
22.21659 4.69017 7.45595 0.086830 -0.031073 -0.004237
4.88862 -0.10710 2.74119 0.081180 0.014534 0.065864
18.68907 0.10710 2.74119 0.081180 -0.014534 0.065864
7.29133 0.21340 10.56964 0.009873 0.100633 0.059687
21.09178 6.99707 10.56964 0.009873 -0.100633 0.059687
7.60090 3.70787 6.80067 -0.030096 -0.064389 0.043207
21.40135 3.50260 6.80067 -0.030096 0.064389 0.043207
7.68642 6.34002 6.97144 0.012553 -0.018291 -0.071171
21.48687 0.87045 6.97144 0.012553 0.018291 -0.071171
4.64108 6.31841 6.37536 0.016996 0.049284 0.021554
18.44153 0.89206 6.37536 0.016996 -0.049284 0.021554
6.54155 2.60986 10.17561 -0.029467 0.207917 -0.168447
20.34200 4.60061 10.17561 -0.029467 -0.207917 -0.168447
7.48249 6.99911 8.40021 -0.085274 0.075080 -0.033303
21.28294 0.21136 8.40021 -0.085274 -0.075080 -0.033303
5.05961 6.91317 4.94513 -0.018564 0.023315 0.121939
18.86006 0.29730 4.94513 -0.018564 -0.023315 0.121939
7.47679 3.68233 9.57474 -0.020216 -0.007031 0.177163
21.27724 3.52814 9.57474 -0.020216 0.007031 0.177163
4.73613 0.56180 8.79342 0.012178 -0.090885 0.102293
18.53658 6.64867 8.79342 0.012178 0.090885 0.102293
7.37299 0.58928 4.28271 0.077754 -0.115064 -0.045104
21.17344 6.62119 4.28271 0.077754 0.115064 -0.045104
9.81506 4.23054 8.58680 -0.056450 -0.003389 -0.158263
23.61551 2.97993 8.58680 -0.056450 0.003389 -0.158263
1.86810 5.90856 4.56176 -0.055511 0.006901 -0.051483
15.66855 1.30191 4.56176 -0.055511 -0.006901 -0.051483
9.64092 5.78583 8.52286 0.017924 0.028820 -0.085573
23.44137 1.42464 8.52286 0.017924 -0.028820 -0.085573
4.68025 2.19088 8.71115 0.013700 -0.165662 0.033141
18.48070 5.01959 8.71115 0.013700 0.165662 0.033141
12.59225 6.89659 10.35919 0.050744 -0.026629 -0.021879
26.39270 0.31388 10.35919 0.050744 0.026629 -0.021879
13.31615 0.58827 9.35647 0.024356 -0.107460 0.077928
27.11660 6.62220 9.35647 0.024356 0.107460 0.077928
15.91888 5.30365 10.93430 0.056269 0.226779 0.172018
2.11843 1.90682 10.93430 0.056269 -0.226779 0.172018
11.74346 1.85099 4.44726 0.043317 -0.002817 -0.175564
25.54391 5.35948 4.44726 0.043317 0.002817 -0.175564
4.02455 4.89241 3.54888 0.112632 0.010183 0.108819
17.82500 2.31806 3.54888 0.112632 -0.010183 0.108819
6.12866 1.32541 6.67796 0.072337 -0.017855 -0.012586
19.92911 5.88506 6.67796 0.072337 0.017855 -0.012586
14.21342 5.38693 8.77466 -0.062480 -0.011410 0.072091
0.41297 1.82354 8.77466 -0.062480 0.011410 0.072091
-----------------------------------------------------------------------------------
total drift: -0.000362 0.000000 -0.002579
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1010.0748201666 eV
energy without entropy= -1010.0748201666 energy(sigma->0) = -1010.07482017
d Force = 0.8398701E-02[-0.531E-04, 0.169E-01] d Energy = 0.8418030E-02-0.193E-04
d Force =-0.1062717E+02[-0.105E+02,-0.108E+02] d Ewald =-0.1062696E+02-0.207E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 56( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.7269511E-02 (-0.4385103E+01)
number of electron 639.9999998 magnetization
augmentation part 48.6627787 magnetization
free energy = -0.100042362249E+04 energy without entropy= -0.100042362249E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 56( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.7999277E-01 (-0.8949816E-01)
number of electron 639.9999998 magnetization
augmentation part 48.6695652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0579
1.0579
free energy = -0.100050361526E+04 energy without entropy= -0.100050361526E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 56( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.5974890E-02 (-0.1821652E-02)
number of electron 639.9999998 magnetization
augmentation part 48.6649177 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4580
1.0393 1.8768
free energy = -0.100049764037E+04 energy without entropy= -0.100049764037E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 56( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1374384E-02 (-0.9457961E-03)
number of electron 639.9999998 magnetization
augmentation part 48.6653721 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4123
2.2356 1.0006 1.0006
free energy = -0.100049626599E+04 energy without entropy= -0.100049626599E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 56( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.9270887E-04 (-0.1751335E-03)
number of electron 639.9999998 magnetization
augmentation part 48.6652013 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3629
2.4031 1.1134 1.1134 0.8216
free energy = -0.100049635870E+04 energy without entropy= -0.100049635870E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 56( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.3934275E-04 (-0.3292023E-04)
number of electron 639.9999998 magnetization
augmentation part 48.6647091 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3566
2.4770 1.1775 1.1775 0.9755 0.9755
free energy = -0.100049639804E+04 energy without entropy= -0.100049639804E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 56( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.3024880E-04 (-0.3298543E-05)
number of electron 639.9999998 magnetization
augmentation part 48.6651739 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4136
2.6346 1.8100 1.1369 0.8822 1.0090 1.0090
free energy = -0.100049642829E+04 energy without entropy= -0.100049642829E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 56( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.5516422E-04 (-0.2552966E-05)
number of electron 639.9999998 magnetization
augmentation part 48.6650909 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3861
2.5828 1.9057 1.2736 0.9575 0.9575 1.0128 1.0128
free energy = -0.100049648345E+04 energy without entropy= -0.100049648345E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 56( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.3706091E-04 (-0.1238087E-05)
number of electron 639.9999998 magnetization
augmentation part 48.6650542 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3580
2.5844 2.1522 1.0310 1.0310 1.1680 1.1680 0.8647 0.8647
free energy = -0.100049652051E+04 energy without entropy= -0.100049652051E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 56( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.3681915E-04 (-0.2527490E-06)
number of electron 639.9999998 magnetization
augmentation part 48.6651081 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4827
3.0345 2.5038 1.5991 1.4449 1.0103 1.0103 0.9418 0.9418 0.8580
free energy = -0.100049655733E+04 energy without entropy= -0.100049655733E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 56( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.5104803E-04 (-0.5136674E-06)
number of electron 639.9999998 magnetization
augmentation part 48.6651268 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5463
3.8065 2.5300 1.8231 1.0332 1.0332 1.2250 1.1146 1.1146 0.8912 0.8912
free energy = -0.100049660838E+04 energy without entropy= -0.100049660838E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 56( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.2518232E-04 (-0.5829652E-06)
number of electron 639.9999998 magnetization
augmentation part 48.6650948 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5171
4.3493 2.5326 1.8056 1.0183 1.0183 1.2195 1.2195 1.1860 0.8929 0.8929
0.5534
free energy = -0.100049663356E+04 energy without entropy= -0.100049663356E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 56( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1025808E-04 (-0.3584231E-07)
number of electron 639.9999998 magnetization
augmentation part 48.6651065 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4917
4.5081 2.5223 1.8728 1.3000 1.3000 1.0183 1.0183 1.0553 0.8568 0.8568
0.7956 0.7956
free energy = -0.100049664382E+04 energy without entropy= -0.100049664382E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 56( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.5064998E-05 ( 0.9328526E-07)
number of electron 639.9999998 magnetization
augmentation part 48.6651065 magnetization
free energy = -0.100049664889E+04 energy without entropy= -0.100049664889E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.4616 2 -99.4616 3 -98.7710 4 -98.7710 5 -98.2466
6 -98.2466 7 -98.4337 8 -98.4337 9 -78.6135 10 -78.6135
11 -78.8680 12 -78.8680 13 -79.0632 14 -79.0632 15 -79.1490
16 -79.1490 17 -79.4109 18 -79.4109 19 -78.3706 20 -78.3706
21 -79.2442 22 -79.2442 23 -79.8225 24 -79.8225 25 -79.2023
26 -79.2023 27 -80.0251 28 -80.0251 29 -79.9628 30 -79.9628
31 -77.8831 32 -77.8831 33 -79.7586 34 -79.7586 35 -78.0367
36 -78.0367 37 -78.0733 38 -78.0733 39 -77.5507 40 -77.5507
41 -78.2492 42 -78.2492 43 -78.5122 44 -78.5122 45 -78.1141
46 -78.1141 47 -78.0618 48 -78.0618 49 -78.5764 50 -78.5764
51 -78.0516 52 -78.0516 53 -78.1184 54 -78.1184 55 -78.8161
56 -78.8161 57 -78.2286 58 -78.2286 59 -78.8848 60 -78.8848
61 -78.7461 62 -78.7461 63 -78.5917 64 -78.5917 65 -78.5167
66 -78.5167 67 -78.8220 68 -78.8220 69 -79.0337 70 -79.0337
71 -78.3991 72 -78.3991 73 -78.8048 74 -78.8048 75 -78.4388
76 -78.4388 77 -78.7683 78 -78.7683 79 -77.3667 80 -77.3667
81 -78.5899 82 -78.5899 83 -79.4912 84 -79.4912 85 -77.6110
86 -77.6110 87 -78.9135 88 -78.9135 89 -43.4353 90 -43.4353
91 -42.1287 92 -42.1287 93 -42.4216 94 -42.4216 95 -41.5931
96 -41.5931 97 -42.2459 98 -42.2459 99 -43.3331 100 -43.3331
101 -43.1624 102 -43.1624 103 -43.7850 104 -43.7850 105 -42.4239
106 -42.4239 107 -42.7099 108 -42.7099 109 -41.6605 110 -41.6605
111 -43.3129 112 -43.3129 113 -42.8508 114 -42.8508 115 -43.1843
116 -43.1843 117 -43.1745 118 -43.1745 119 -41.9884 120 -41.9884
121 -42.4390 122 -42.4390 123 -41.4450 124 -41.4450 125 -42.5793
126 -42.5793 127 -41.6823 128 -41.6823 129 -41.9239 130 -41.9239
131 -41.9446 132 -41.9446 133 -42.8797 134 -42.8797 135 -42.2063
136 -42.2063 137 -41.6931 138 -41.6931 139 -41.8182 140 -41.8182
141 -41.7068 142 -41.7068 143 -41.8643 144 -41.8643 145 -41.9588
146 -41.9588 147 -42.0146 148 -42.0146 149 -43.4487 150 -43.4487
151 -42.3767 152 -42.3767 153 -42.5038 154 -42.5038 155 -42.3303
156 -42.3303 157 -41.8545 158 -41.8545 159 -41.4942 160 -41.4942
161 -41.2792 162 -41.2792 163 -42.5891 164 -42.5891 165 -41.2230
166 -41.2230 167 -42.0086 168 -42.0086 169 -43.1961 170 -43.1961
171 -41.4548 172 -41.4548 173 -42.5341 174 -42.5341 175 -41.4223
176 -41.4223 177 -41.8864 178 -41.8864 179 -42.7547 180 -42.7547
181 -42.1083 182 -42.1083 183 -42.9441 184 -42.9441 185 -42.9138
186 -42.9138 187 -44.8631 188 -44.8631 189 -42.7290 190 -42.7290
191 -42.4090 192 -42.4090
E-fermi : -3.6935 XC(G=0): -3.5685 alpha+bet : -2.5444
Fermi energy: -3.6935368223
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -27.9020 2.00000
3 -27.0906 2.00000
4 -27.0906 2.00000
5 -26.7845 2.00000
6 -26.7845 2.00000
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250 -6.2598 2.00000
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254 -6.1990 2.00000
255 -6.1767 2.00000
256 -6.1743 2.00000
257 -6.1364 2.00000
258 -6.1351 2.00000
259 -6.1333 2.00000
260 -6.1292 2.00000
261 -6.0912 2.00000
262 -6.0801 2.00000
263 -6.0015 2.00000
264 -6.0006 2.00000
265 -5.9962 2.00000
266 -5.9820 2.00000
267 -5.9249 2.00000
268 -5.9216 2.00000
269 -5.8759 2.00000
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272 -5.8262 2.00000
273 -5.7962 2.00000
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276 -5.7425 2.00000
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280 -5.5865 2.00000
281 -5.5326 2.00000
282 -5.5307 2.00000
283 -5.5167 2.00000
284 -5.5142 2.00000
285 -5.4499 2.00000
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287 -5.4271 2.00000
288 -5.4221 2.00000
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295 -5.0813 2.00000
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306 -4.5927 2.00000
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317 -4.2034 2.00000
318 -4.2034 2.00000
319 -4.0260 2.00000
320 -4.0253 2.00000
321 -0.2378 0.00000
322 -0.1226 0.00000
323 0.2720 0.00000
324 0.5880 0.00000
325 0.8717 0.00000
326 1.0218 0.00000
327 1.0360 0.00000
328 1.1990 0.00000
329 1.4793 0.00000
330 1.5082 0.00000
331 1.6297 0.00000
332 1.6942 0.00000
333 1.7580 0.00000
334 1.8095 0.00000
335 1.9752 0.00000
336 2.1096 0.00000
337 2.1826 0.00000
338 2.2858 0.00000
339 2.3189 0.00000
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344 2.5582 0.00000
345 2.6032 0.00000
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350 2.8140 0.00000
351 2.8311 0.00000
352 2.9035 0.00000
353 2.9946 0.00000
354 3.0108 0.00000
355 3.0763 0.00000
356 3.0975 0.00000
357 3.1650 0.00000
358 3.1839 0.00000
359 3.2146 0.00000
360 3.2463 0.00000
361 3.3287 0.00000
362 3.3820 0.00000
363 3.4118 0.00000
364 3.4240 0.00000
365 3.4482 0.00000
366 3.4919 0.00000
367 3.5265 0.00000
368 3.5480 0.00000
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370 3.6083 0.00000
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372 3.6678 0.00000
373 3.6974 0.00000
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378 3.8274 0.00000
379 3.8833 0.00000
380 3.9028 0.00000
381 3.9570 0.00000
382 3.9694 0.00000
383 3.9801 0.00000
384 3.9969 0.00000
385 4.0342 0.00000
386 4.0639 0.00000
387 4.0674 0.00000
388 4.0895 0.00000
389 4.0925 0.00000
390 4.1380 0.00000
391 4.1547 0.00000
392 4.1880 0.00000
393 4.2177 0.00000
394 4.2196 0.00000
395 4.2575 0.00000
396 4.2778 0.00000
397 4.3012 0.00000
398 4.3343 0.00000
399 4.3564 0.00000
400 4.3721 0.00000
401 4.3921 0.00000
402 4.4281 0.00000
403 4.4508 0.00000
404 4.4941 0.00000
405 4.4991 0.00000
406 4.5042 0.00000
407 4.5386 0.00000
408 4.5621 0.00000
409 4.5923 0.00000
410 4.6169 0.00000
411 4.6248 0.00000
412 4.6384 0.00000
413 4.6465 0.00000
414 4.6716 0.00000
415 4.7132 0.00000
416 4.7536 0.00000
417 4.7581 0.00000
418 4.8022 0.00000
419 4.8049 0.00000
420 4.8206 0.00000
421 4.8410 0.00000
422 4.8503 0.00000
423 4.8813 0.00000
424 4.9101 0.00000
425 4.9220 0.00000
426 4.9243 0.00000
427 4.9686 0.00000
428 4.9764 0.00000
429 4.9854 0.00000
430 5.0030 0.00000
431 5.0209 0.00000
432 5.0427 0.00000
433 5.0430 0.00000
434 5.1162 0.00000
435 5.1394 0.00000
436 5.1448 0.00000
437 5.1729 0.00000
438 5.1822 0.00000
439 5.1882 0.00000
440 5.2055 0.00000
441 5.2476 0.00000
442 5.2532 0.00000
443 5.2587 0.00000
444 5.3020 0.00000
445 5.3088 0.00000
446 5.3146 0.00000
447 5.3417 0.00000
448 5.3609 0.00000
k-point 2 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -27.9010 2.00000
2 -27.9010 2.00000
3 -27.0873 2.00000
4 -27.0873 2.00000
5 -26.7828 2.00000
6 -26.7828 2.00000
7 -26.6200 2.00000
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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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102422
Edisp (eV): -9.65707
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 137745.12197140011.32352************ -0.00000 0.00000 -213.19837
Hartree148178.88486149121.30895************ -0.00000 -0.00000 46.55540
E(xc) -2945.97981 -2937.21650 -2942.61940 -0.00000 0.00000 -1.04524
Local ************************280955.81162 0.00000 -0.00000 89.06086
n-local -1694.74362 -1692.79651 -1691.34296 0.00000 -0.00000 -6.22103
augment 436.86713 411.42787 426.36253 0.00000 0.00000 5.25995
Kinetic 12447.28409 12067.59446 12284.97426 -0.00000 -0.00000 79.44858
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.42164 -12.68174 -10.18939 -0.00000 0.00000 -0.24984
-------------------------------------------------------------------------------------
Total -4.87627 -4.34636 -5.16070 0.00000 0.00000 -0.38970
in kB -1.70680 -1.52132 -1.80636 0.00000 0.00000 -0.13640
external pressure = -1.68 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.694E+00 -.640E+02 -.196E+03 0.382E+00 0.704E+02 0.201E+03 0.344E+00 -.660E+01 -.499E+01 -.315E-05 0.477E-04 -.187E-03
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0.673E+01 0.399E+02 -.161E+02 -.772E+01 -.458E+02 0.200E+02 0.992E+00 0.589E+01 -.384E+01 -.137E-04 0.207E-04 -.894E-04
0.673E+01 -.399E+02 -.161E+02 -.772E+01 0.458E+02 0.200E+02 0.992E+00 -.589E+01 -.384E+01 -.137E-04 -.207E-04 -.894E-04
0.301E+02 0.644E+02 -.125E+03 -.342E+02 -.711E+02 0.123E+03 0.415E+01 0.686E+01 0.193E+01 0.101E-04 0.107E-04 -.148E-03
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-.111E+02 -.139E+02 0.122E+03 0.135E+02 0.158E+02 -.129E+03 -.240E+01 -.184E+01 0.728E+01 -.473E-04 -.287E-04 0.259E-04
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0.324E+02 0.432E+02 -.122E+03 -.359E+02 -.498E+02 0.124E+03 0.363E+01 0.659E+01 -.227E+01 -.182E-04 0.307E-04 -.925E-04
0.324E+02 -.432E+02 -.122E+03 -.359E+02 0.498E+02 0.124E+03 0.363E+01 -.659E+01 -.227E+01 -.182E-04 -.307E-04 -.925E-04
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0.986E+01 -.293E+02 0.627E+02 -.121E+02 0.348E+02 -.599E+02 0.217E+01 -.557E+01 -.287E+01 -.218E-05 0.276E-05 -.932E-06
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0.597E+01 0.117E+00 0.174E+03 -.548E+01 -.121E+00 -.173E+03 -.466E+00 -.349E-01 -.132E+01 0.611E-04 0.193E-04 -.231E-04
0.228E+02 0.205E+01 0.246E+03 -.217E+02 -.110E+01 -.246E+03 -.930E+00 -.941E+00 -.175E+00 -.247E-04 0.487E-04 0.255E-03
0.228E+02 -.205E+01 0.246E+03 -.217E+02 0.110E+01 -.246E+03 -.930E+00 0.941E+00 -.175E+00 -.247E-04 -.487E-04 0.255E-03
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0.391E+01 -.926E+00 -.202E+03 -.371E+01 0.767E+00 0.201E+03 -.267E+00 0.151E+00 0.891E+00 -.246E-04 -.942E-05 -.814E-04
0.391E+01 0.926E+00 -.202E+03 -.371E+01 -.767E+00 0.201E+03 -.267E+00 -.151E+00 0.891E+00 -.246E-04 0.942E-05 -.814E-04
-----------------------------------------------------------------------------------------------
0.766E+02 0.148E-09 0.222E+02 0.891E-12 0.471E-12 0.801E-11 -.766E+02 0.000E+00 -.222E+02 -.251E-02 -.146E-12 -.209E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.07169 5.00521 4.06647 0.130014 -0.140251 -0.133157
21.87214 2.20526 4.06647 0.130014 0.140251 -0.133157
1.34599 1.38275 4.37255 -0.048390 -0.045937 -0.005704
15.14644 5.82772 4.37255 -0.048390 0.045937 -0.005704
10.96255 1.36249 8.54628 -0.056157 0.095732 -0.023766
24.76300 5.84798 8.54628 -0.056157 -0.095732 -0.023766
3.82290 4.98808 8.58224 0.174683 0.047813 -0.194527
17.62335 2.22239 8.58224 0.174683 -0.047813 -0.194527
2.06570 2.50468 5.08728 -0.006213 0.040454 -0.042174
15.86615 4.70579 5.08728 -0.006213 -0.040454 -0.042174
7.20559 5.06295 5.24105 -0.026710 0.016429 0.171130
21.00604 2.14752 5.24105 -0.026710 -0.016429 0.171130
9.50327 5.19511 4.31738 0.177473 0.114331 0.047368
23.30372 2.01536 4.31738 0.177473 -0.114331 0.047368
7.84815 3.73511 3.29616 -0.091964 0.017704 0.099169
21.64860 3.47536 3.29616 -0.091964 -0.017704 0.099169
26.19464 6.92826 3.17211 -0.069217 -0.054969 0.031362
12.39419 0.28221 3.17211 -0.069217 0.054969 0.031362
0.97882 3.32056 7.51177 -0.050029 0.094492 0.022568
14.77927 3.88991 7.51177 -0.050029 -0.094492 0.022568
26.84596 4.13976 3.32875 -0.003991 0.022629 -0.025472
13.04551 3.07071 3.32875 -0.003991 -0.022629 -0.025472
10.38418 2.46572 2.81012 -0.007614 -0.202300 -0.040557
24.18463 4.74475 2.81012 -0.007614 0.202300 -0.040557
4.68939 2.71196 5.99903 -0.098997 0.013563 -0.155852
18.48984 4.49851 5.99903 -0.098997 -0.013563 -0.155852
5.06435 3.25389 3.43866 0.173939 -0.102070 0.193862
18.86480 3.95658 3.43866 0.173939 0.102070 0.193862
2.20241 5.06567 4.10535 -0.047732 0.122850 0.246029
16.00286 2.14480 4.10535 -0.047732 -0.122850 0.246029
4.54597 6.01748 9.33825 -0.011603 0.015363 -0.010539
18.34642 1.19299 9.33825 -0.011603 -0.015363 -0.010539
7.68341 6.20596 3.13202 0.015251 -0.061633 -0.019749
21.48386 1.00451 3.13202 0.015251 0.061633 -0.019749
10.13040 2.43635 7.90690 0.069200 -0.078303 0.086970
23.93085 4.77412 7.90690 0.069200 0.078303 0.086970
1.88247 1.14252 3.03986 0.047821 0.020604 -0.006074
15.68292 6.06795 3.03986 0.047821 -0.020604 -0.006074
10.68517 1.16888 9.95717 -0.060981 -0.076794 0.000705
24.48562 6.04159 9.95717 -0.060981 0.076794 0.000705
4.39441 4.91917 7.16293 -0.030090 0.026660 0.174271
18.19486 2.29130 7.16293 -0.030090 -0.026660 0.174271
27.48031 1.76871 4.33703 0.106395 -0.022074 0.004138
13.67986 5.44176 4.33703 0.106395 0.022074 0.004138
12.43025 1.78265 8.37246 -0.067718 -0.034504 -0.052329
26.23070 5.42782 8.37246 -0.067718 0.034504 -0.052329
2.37207 5.34035 8.47586 -0.073692 -0.015012 0.076679
16.17252 1.87012 8.47586 -0.073692 0.015012 0.076679
1.46313 0.13569 5.22437 0.024761 0.104544 -0.065067
15.26358 7.07478 5.22437 0.024761 -0.104544 -0.065067
10.75445 0.10076 7.74624 -0.008586 0.067748 0.017118
24.55490 7.10971 7.74624 -0.008586 -0.067748 0.017118
3.93379 3.63007 9.17773 -0.010173 0.032945 0.022741
17.73424 3.58040 9.17773 -0.010173 -0.032945 0.022741
11.14585 3.42585 5.59612 0.061711 -0.127302 0.063741
24.94630 3.78462 5.59612 0.061711 0.127302 0.063741
1.85817 0.63058 7.91926 -0.029386 -0.010238 0.106947
15.65862 6.57989 7.91926 -0.029386 0.010238 0.106947
10.29009 0.57538 5.14386 0.004181 0.053016 0.022337
24.09054 6.63509 5.14386 0.004181 -0.053016 0.022337
12.73939 4.13556 9.59211 0.002884 -0.036233 0.008471
26.53984 3.07491 9.59211 0.002884 0.036233 0.008471
26.96204 5.73200 5.83023 0.027887 0.004463 0.005412
13.16159 1.47847 5.83023 0.027887 -0.004463 0.005412
12.93140 5.92516 7.22458 0.056046 -0.051397 0.009420
26.73185 1.28531 7.22458 0.056046 0.051397 0.009420
1.77737 2.49165 10.24064 -0.066463 -0.166546 0.104173
15.57782 4.71882 10.24064 -0.066463 0.166546 0.104173
5.22675 6.30580 3.17053 -0.186230 -0.042231 -0.141933
19.02720 0.90467 3.17053 -0.186230 0.042231 -0.141933
7.36823 6.65401 9.97973 0.145773 0.187995 0.063694
21.16868 0.55646 9.97973 0.145773 -0.187995 0.063694
7.52724 2.78232 7.09720 -0.069154 0.046494 0.011447
21.32769 4.42815 7.09720 -0.069154 -0.046494 0.011447
7.45271 7.17882 7.40560 0.028863 -0.088566 -0.049251
21.25316 0.03165 7.40560 0.028863 0.088566 -0.049251
4.77602 7.16769 5.84714 0.155540 -0.027209 -0.008561
18.57647 0.04278 5.84714 0.155540 0.027209 -0.008561
7.00066 3.43493 10.40275 0.217240 0.018302 -0.228415
20.80111 3.77554 10.40275 0.217240 -0.018302 -0.228415
5.21906 1.37558 8.51185 0.049852 -0.055797 0.060513
19.01951 5.83489 8.51185 0.049852 0.055797 0.060513
6.89217 1.36162 4.62875 0.007177 -0.131009 0.163476
20.69262 5.84885 4.62875 0.007177 0.131009 0.163476
9.22334 4.94032 8.23016 -0.112086 0.059220 0.061693
23.02379 2.27015 8.23016 -0.112086 -0.059220 0.061693
13.45702 6.98193 9.91743 0.030013 -0.017132 -0.019292
27.25747 0.22854 9.91743 0.030013 0.017132 -0.019292
26.94099 6.64505 2.61713 0.051562 -0.063980 -0.034034
13.14054 0.56542 2.61713 0.051562 0.063980 -0.034034
1.37666 3.03512 6.65860 0.029923 0.025752 -0.069094
15.17711 4.17535 6.65860 0.029923 -0.025752 -0.069094
26.54845 0.53658 3.63288 0.042813 0.013789 -0.009481
12.74800 6.67389 3.63288 0.042813 -0.013789 -0.009481
1.48578 4.12097 7.83266 -0.024083 -0.007597 0.019387
15.28623 3.08950 7.83266 -0.024083 0.007597 0.019387
27.17815 3.30753 3.78284 -0.098405 -0.067732 -0.015964
13.37770 3.90294 3.78284 -0.098405 0.067732 -0.015964
26.35989 3.80663 2.55585 -0.042190 -0.007547 -0.043826
12.55944 3.40384 2.55585 -0.042190 0.007547 -0.043826
9.58214 3.00826 2.99952 -0.100156 0.005236 -0.017895
23.38259 4.20221 2.99952 -0.100156 -0.005236 -0.017895
23.86494 5.50103 2.28525 0.061009 -0.051959 0.079853
10.06449 1.70944 2.28525 0.061009 0.051959 0.079853
26.66863 1.80886 6.40633 -0.048377 0.070570 -0.042879
12.86818 5.40161 6.40633 -0.048377 -0.070570 -0.042879
3.78235 2.32215 5.92638 0.118105 0.034267 0.009665
17.58280 4.88832 5.92638 0.118105 -0.034267 0.009665
4.57285 3.61292 6.51365 0.063862 -0.167501 -0.063586
18.37330 3.59755 6.51365 0.063862 0.167501 -0.063586
6.04671 3.37327 3.30590 -0.147674 0.003012 -0.130378
19.84716 3.83720 3.30590 -0.147674 -0.003012 -0.130378
4.98884 2.80994 4.35222 0.016245 0.197557 -0.080113
18.78929 4.40053 4.35222 0.016245 -0.197557 -0.080113
1.84686 4.24475 4.53879 -0.054620 0.010758 0.005162
15.64731 2.96572 4.53879 -0.054620 -0.010758 0.005162
7.40827 2.14841 4.35862 0.166368 0.099530 0.036443
21.20872 5.06206 4.35862 0.166368 -0.099530 0.036443
10.76381 3.16470 6.48192 -0.027355 0.027003 0.029021
24.56426 4.04577 6.48192 -0.027355 -0.027003 0.029021
10.53821 4.08379 5.19264 -0.156472 0.132877 0.040161
24.33866 3.12668 5.19264 -0.156472 -0.132877 0.040161
2.04379 6.90168 8.21488 0.035919 0.058222 0.058906
15.84424 0.30879 8.21488 0.035919 -0.058222 0.058906
10.09996 6.91159 4.73963 -0.051560 -0.099708 0.032246
23.90041 0.29888 4.73963 -0.051560 0.099708 0.032246
12.64415 3.25594 9.10892 -0.007180 0.077023 0.013789
26.44460 3.95453 9.10892 -0.007180 -0.077023 0.013789
1.73516 0.53595 6.94629 0.029655 -0.038093 -0.089845
15.53561 6.67452 6.94629 0.029655 0.038093 -0.089845
10.34435 0.41386 6.13256 -0.001850 -0.051732 0.030878
24.14480 6.79661 6.13256 -0.001850 0.051732 0.030878
12.67720 3.91628 10.53601 0.059200 0.003997 -0.047482
26.47765 3.29419 10.53601 0.059200 -0.003997 -0.047482
-0.07366 6.53766 5.80430 0.020720 -0.079604 -0.040285
13.72679 0.67281 5.80430 0.020720 0.079604 -0.040285
12.05525 6.37213 7.39335 -0.004097 0.054575 0.032701
25.85570 0.83834 7.39335 -0.004097 -0.054575 0.032701
2.57639 2.96564 9.86253 0.012773 0.024190 0.011828
16.37684 4.24483 9.86253 0.012773 -0.024190 0.011828
12.95129 1.65673 6.79334 0.010627 -0.013881 0.017213
26.75174 5.55374 6.79334 0.010627 0.013881 0.017213
6.58898 6.23792 3.05700 -0.228535 0.054229 0.088219
20.38943 0.97255 3.05700 -0.228535 -0.054229 0.088219
6.52058 6.17026 10.04389 -0.179692 -0.086037 0.053178
20.32103 1.04021 10.04389 -0.179692 0.086037 0.053178
8.41619 2.52261 7.45485 0.040779 0.041448 -0.020913
22.21664 4.68786 7.45485 0.040779 -0.041448 -0.020913
4.88772 -0.10547 2.74186 -0.032046 0.244834 -0.047553
18.68817 0.10547 2.74186 -0.032046 -0.244834 -0.047553
7.29566 0.21719 10.56936 0.028209 -0.132207 -0.117925
21.09611 6.99328 10.56936 0.028209 0.132207 -0.117925
7.59940 3.71347 6.80599 -0.037947 -0.103646 0.058087
21.39985 3.49700 6.80599 -0.037947 0.103646 0.058087
7.68754 6.33908 6.97121 0.000458 0.021824 -0.032327
21.48799 0.87139 6.97121 0.000458 -0.021824 -0.032327
4.64492 6.31761 6.36980 0.018880 0.031108 0.040824
18.44537 0.89286 6.36980 0.018880 -0.031108 0.040824
6.52327 2.62376 10.15069 -0.049163 0.142258 -0.190538
20.32372 4.58671 10.15069 -0.049163 -0.142258 -0.190538
7.48492 6.99786 8.40184 -0.085425 0.046043 0.006879
21.28537 0.21261 8.40184 -0.085425 -0.046043 0.006879
5.07506 6.90986 4.94419 -0.000462 0.002403 -0.012340
18.87551 0.30061 4.94419 -0.000462 -0.002403 -0.012340
7.48951 3.69528 9.59030 -0.108810 -0.064924 0.299164
21.28996 3.51519 9.59030 -0.108810 0.064924 0.299164
4.74083 0.55831 8.79923 0.088291 0.023065 0.058710
18.54128 6.65216 8.79923 0.088291 -0.023065 0.058710
7.38155 0.58744 4.28277 0.037357 -0.043905 -0.035691
21.18200 6.62303 4.28277 0.037357 0.043905 -0.035691
9.80464 4.23027 8.57065 -0.059187 -0.011671 -0.165061
23.60509 2.98020 8.57065 -0.059187 0.011671 -0.165061
1.86662 5.91623 4.56228 -0.019735 -0.095520 -0.090171
15.66707 1.29424 4.56228 -0.019735 0.095520 -0.090171
9.62658 5.78678 8.51003 -0.011573 -0.043545 -0.110650
23.42703 1.42369 8.51003 -0.011573 0.043545 -0.110650
4.68202 2.18615 8.71691 -0.069435 -0.033047 0.042402
18.48247 5.02432 8.71691 -0.069435 0.033047 0.042402
12.58499 6.89384 10.34989 0.045450 -0.017339 -0.022534
26.38544 0.31663 10.34989 0.045450 0.017339 -0.022534
13.32182 0.58724 9.35888 0.002534 -0.035828 0.025111
27.12227 6.62323 9.35888 0.002534 0.035828 0.025111
15.92166 5.31683 10.92621 -0.084299 -0.026556 -0.114502
2.12121 1.89364 10.92621 -0.084299 0.026556 -0.114502
11.74231 1.84915 4.44522 0.031738 0.023249 -0.152237
25.54276 5.36132 4.44522 0.031738 -0.023249 -0.152237
4.02298 4.89202 3.56905 0.252379 0.045922 0.072385
17.82343 2.31845 3.56905 0.252379 -0.045922 0.072385
6.13167 1.32350 6.68274 0.051019 0.008489 -0.053369
19.93212 5.88697 6.68274 0.051019 -0.008489 -0.053369
14.21116 5.38452 8.77640 -0.059077 -0.007212 0.035442
0.41071 1.82595 8.77640 -0.059077 0.007212 0.035442
-----------------------------------------------------------------------------------
total drift: 0.000734 0.000000 -0.002253
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1010.1537195394 eV
energy without entropy= -1010.1537195394 energy(sigma->0) = -1010.15371954
d Force = 0.7897300E-01[ 0.284E-01, 0.130E+00] d Energy = 0.7889937E-01 0.736E-04
d Force =-0.6210320E+02[-0.614E+02,-0.628E+02] d Ewald =-0.6210355E+02 0.349E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.078899 1 .order -0.078973 -0.129512 -0.028434
(g-gl).g = 0.284E+00 g.g = 0.303E+00 gl.gl = 0.398E+00
g(Force) = 0.303E+00 g(Stress)= 0.000E+00 ortho =-0.351E-03
gamma = 0.71391
trial = 0.42826
opt step = 0.54874 (harmonic = 0.54874) maximal distance =0.02589180
next E = -1010.157793 (d E = -0.08297)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 57( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.5379172E-02 (-0.3469732E+00)
number of electron 640.0000003 magnetization
augmentation part 48.6663656 magnetization
free energy = -0.100049126465E+04 energy without entropy= -0.100049126465E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 57( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.6288162E-02 (-0.7065111E-02)
number of electron 640.0000003 magnetization
augmentation part 48.6671499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0604
1.0604
free energy = -0.100049755281E+04 energy without entropy= -0.100049755281E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 57( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.4694466E-03 (-0.1428158E-03)
number of electron 640.0000003 magnetization
augmentation part 48.6672361 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4579
1.0424 1.8733
free energy = -0.100049708336E+04 energy without entropy= -0.100049708336E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 57( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1059293E-03 (-0.7560658E-04)
number of electron 640.0000003 magnetization
augmentation part 48.6675105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4037
2.2236 0.9938 0.9938
free energy = -0.100049697744E+04 energy without entropy= -0.100049697744E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 57( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.6366390E-05 (-0.1329654E-04)
number of electron 640.0000003 magnetization
augmentation part 48.6673880 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3651
2.3986 1.1191 1.1191 0.8236
free energy = -0.100049698380E+04 energy without entropy= -0.100049698380E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 57( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.4380505E-05 (-0.2669942E-05)
number of electron 640.0000003 magnetization
augmentation part 48.6673880 magnetization
free energy = -0.100049698818E+04 energy without entropy= -0.100049698818E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.4609 2 -99.4609 3 -98.7661 4 -98.7661 5 -98.2477
6 -98.2477 7 -98.4367 8 -98.4367 9 -78.6175 10 -78.6175
11 -78.8863 12 -78.8863 13 -79.0614 14 -79.0614 15 -79.1338
16 -79.1338 17 -79.4136 18 -79.4136 19 -78.3777 20 -78.3777
21 -79.2493 22 -79.2493 23 -79.8244 24 -79.8244 25 -79.1931
26 -79.1931 27 -80.0139 28 -80.0139 29 -79.9603 30 -79.9603
31 -77.8866 32 -77.8866 33 -79.7532 34 -79.7532 35 -78.0232
36 -78.0232 37 -78.0744 38 -78.0744 39 -77.5595 40 -77.5595
41 -78.2401 42 -78.2401 43 -78.4985 44 -78.4985 45 -78.1239
46 -78.1239 47 -78.0800 48 -78.0800 49 -78.5689 50 -78.5689
51 -78.0514 52 -78.0514 53 -78.1169 54 -78.1169 55 -78.8190
56 -78.8190 57 -78.2364 58 -78.2364 59 -78.8864 60 -78.8864
61 -78.7546 62 -78.7546 63 -78.5927 64 -78.5927 65 -78.5227
66 -78.5227 67 -78.8316 68 -78.8316 69 -79.0256 70 -79.0256
71 -78.4025 72 -78.4025 73 -78.8027 74 -78.8027 75 -78.4442
76 -78.4442 77 -78.7648 78 -78.7648 79 -77.3660 80 -77.3660
81 -78.5970 82 -78.5970 83 -79.4862 84 -79.4862 85 -77.6195
86 -77.6195 87 -78.9260 88 -78.9260 89 -43.4518 90 -43.4518
91 -42.1307 92 -42.1307 93 -42.4367 94 -42.4367 95 -41.6055
96 -41.6055 97 -42.2694 98 -42.2694 99 -43.3453 100 -43.3453
101 -43.1720 102 -43.1720 103 -43.7594 104 -43.7594 105 -42.4343
106 -42.4343 107 -42.6968 108 -42.6968 109 -41.6539 110 -41.6539
111 -43.2999 112 -43.2999 113 -42.8524 114 -42.8524 115 -43.1903
116 -43.1903 117 -43.1813 118 -43.1813 119 -41.9945 120 -41.9945
121 -42.4528 122 -42.4528 123 -41.4539 124 -41.4539 125 -42.5864
126 -42.5864 127 -41.6935 128 -41.6935 129 -41.9304 130 -41.9304
131 -41.9554 132 -41.9554 133 -42.8797 134 -42.8797 135 -42.1960
136 -42.1960 137 -41.7027 138 -41.7027 139 -41.8351 140 -41.8351
141 -41.7126 142 -41.7126 143 -41.8507 144 -41.8507 145 -41.9809
146 -41.9809 147 -42.0061 148 -42.0061 149 -43.4608 150 -43.4608
151 -42.3569 152 -42.3569 153 -42.5023 154 -42.5023 155 -42.3332
156 -42.3332 157 -41.8544 158 -41.8544 159 -41.4914 160 -41.4914
161 -41.2885 162 -41.2885 163 -42.5887 164 -42.5887 165 -41.2113
166 -41.2113 167 -42.0020 168 -42.0020 169 -43.1870 170 -43.1870
171 -41.4577 172 -41.4577 173 -42.5150 174 -42.5150 175 -41.4244
176 -41.4244 177 -41.9046 178 -41.9046 179 -42.7637 180 -42.7637
181 -42.1320 182 -42.1320 183 -42.9239 184 -42.9239 185 -42.9167
186 -42.9167 187 -44.8568 188 -44.8568 189 -42.7304 190 -42.7304
191 -42.4138 192 -42.4138
E-fermi : -3.6956 XC(G=0): -3.5699 alpha+bet : -2.5444
Fermi energy: -3.6955566825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.8910 2.00000
2 -27.8910 2.00000
3 -27.0927 2.00000
4 -27.0927 2.00000
5 -26.7874 2.00000
6 -26.7874 2.00000
7 -26.6252 2.00000
8 -26.6252 2.00000
9 -24.6802 2.00000
10 -24.6802 2.00000
11 -24.5065 2.00000
12 -24.5064 2.00000
13 -24.3944 2.00000
14 -24.3944 2.00000
15 -24.2837 2.00000
16 -24.2837 2.00000
17 -24.1502 2.00000
18 -24.1496 2.00000
19 -24.1150 2.00000
20 -24.1148 2.00000
21 -23.9272 2.00000
22 -23.9271 2.00000
23 -23.8886 2.00000
24 -23.8883 2.00000
25 -23.7921 2.00000
26 -23.7911 2.00000
27 -23.6708 2.00000
28 -23.6691 2.00000
29 -23.6119 2.00000
30 -23.6106 2.00000
31 -23.5065 2.00000
32 -23.5064 2.00000
33 -23.4947 2.00000
34 -23.4946 2.00000
35 -23.4724 2.00000
36 -23.4671 2.00000
37 -23.4581 2.00000
38 -23.4516 2.00000
39 -23.4248 2.00000
40 -23.4204 2.00000
41 -23.3935 2.00000
42 -23.3872 2.00000
43 -23.3297 2.00000
44 -23.3208 2.00000
45 -23.3125 2.00000
46 -23.2997 2.00000
47 -23.2664 2.00000
48 -23.2645 2.00000
49 -23.1853 2.00000
50 -23.1827 2.00000
51 -23.1467 2.00000
52 -23.1458 2.00000
53 -23.0632 2.00000
54 -23.0621 2.00000
55 -22.9872 2.00000
56 -22.9872 2.00000
57 -22.9151 2.00000
58 -22.9149 2.00000
59 -22.8243 2.00000
60 -22.8236 2.00000
61 -22.8010 2.00000
62 -22.8001 2.00000
63 -22.7707 2.00000
64 -22.7706 2.00000
65 -22.6692 2.00000
66 -22.6691 2.00000
67 -22.5244 2.00000
68 -22.5241 2.00000
69 -22.4461 2.00000
70 -22.4460 2.00000
71 -22.4193 2.00000
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73 -22.3826 2.00000
74 -22.3825 2.00000
75 -22.3258 2.00000
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77 -22.2079 2.00000
78 -22.2079 2.00000
79 -22.0181 2.00000
80 -22.0181 2.00000
81 -14.2153 2.00000
82 -14.2151 2.00000
83 -13.1973 2.00000
84 -13.1972 2.00000
85 -13.0069 2.00000
86 -13.0064 2.00000
87 -12.7470 2.00000
88 -12.7427 2.00000
89 -12.6120 2.00000
90 -12.6119 2.00000
91 -12.4800 2.00000
92 -12.4768 2.00000
93 -12.3546 2.00000
94 -12.3537 2.00000
95 -12.1931 2.00000
96 -12.1910 2.00000
97 -11.9613 2.00000
98 -11.9531 2.00000
99 -11.8744 2.00000
100 -11.8695 2.00000
101 -11.8329 2.00000
102 -11.8132 2.00000
103 -11.8001 2.00000
104 -11.7500 2.00000
105 -11.7439 2.00000
106 -11.7392 2.00000
107 -11.6529 2.00000
108 -11.6457 2.00000
109 -11.5915 2.00000
110 -11.5825 2.00000
111 -11.5390 2.00000
112 -11.5205 2.00000
113 -11.4767 2.00000
114 -11.4715 2.00000
115 -11.4210 2.00000
116 -11.4186 2.00000
117 -11.3667 2.00000
118 -11.3541 2.00000
119 -11.3151 2.00000
120 -11.3012 2.00000
121 -11.2205 2.00000
122 -11.2142 2.00000
123 -11.1309 2.00000
124 -11.1282 2.00000
125 -11.0710 2.00000
126 -11.0619 2.00000
127 -10.9944 2.00000
128 -10.9735 2.00000
129 -10.9264 2.00000
130 -10.9041 2.00000
131 -10.8227 2.00000
132 -10.8155 2.00000
133 -10.7367 2.00000
134 -10.7228 2.00000
135 -10.6287 2.00000
136 -10.6274 2.00000
137 -10.5083 2.00000
138 -10.4860 2.00000
139 -10.4604 2.00000
140 -10.4541 2.00000
141 -10.3637 2.00000
142 -10.3243 2.00000
143 -10.2896 2.00000
144 -10.2764 2.00000
145 -9.9891 2.00000
146 -9.9561 2.00000
147 -9.9453 2.00000
148 -9.9318 2.00000
149 -9.8614 2.00000
150 -9.8566 2.00000
151 -9.8232 2.00000
152 -9.8227 2.00000
153 -9.7772 2.00000
154 -9.7672 2.00000
155 -9.7136 2.00000
156 -9.6858 2.00000
157 -9.6562 2.00000
158 -9.6007 2.00000
159 -9.5456 2.00000
160 -9.5078 2.00000
161 -9.4252 2.00000
162 -9.4226 2.00000
163 -9.3791 2.00000
164 -9.3607 2.00000
165 -9.3561 2.00000
166 -9.3553 2.00000
167 -9.2562 2.00000
168 -9.2465 2.00000
169 -9.1934 2.00000
170 -9.1736 2.00000
171 -9.0602 2.00000
172 -9.0395 2.00000
173 -8.8645 2.00000
174 -8.8644 2.00000
175 -8.8430 2.00000
176 -8.8425 2.00000
177 -8.7267 2.00000
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182 -8.4905 2.00000
183 -8.4789 2.00000
184 -8.4621 2.00000
185 -8.3778 2.00000
186 -8.3765 2.00000
187 -8.3011 2.00000
188 -8.3004 2.00000
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190 -8.2571 2.00000
191 -8.1749 2.00000
192 -8.1663 2.00000
193 -8.0927 2.00000
194 -8.0853 2.00000
195 -8.0434 2.00000
196 -8.0429 2.00000
197 -7.9551 2.00000
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199 -7.8143 2.00000
200 -7.8096 2.00000
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202 -7.7267 2.00000
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205 -7.5924 2.00000
206 -7.5896 2.00000
207 -7.3737 2.00000
208 -7.3713 2.00000
209 -7.2811 2.00000
210 -7.2794 2.00000
211 -7.1826 2.00000
212 -7.1711 2.00000
213 -7.1391 2.00000
214 -7.1350 2.00000
215 -7.0840 2.00000
216 -7.0652 2.00000
217 -7.0032 2.00000
218 -6.9956 2.00000
219 -6.9553 2.00000
220 -6.9544 2.00000
221 -6.9392 2.00000
222 -6.9253 2.00000
223 -6.8354 2.00000
224 -6.8252 2.00000
225 -6.7803 2.00000
226 -6.7705 2.00000
227 -6.6988 2.00000
228 -6.6799 2.00000
229 -6.6501 2.00000
230 -6.6480 2.00000
231 -6.6192 2.00000
232 -6.6125 2.00000
233 -6.5675 2.00000
234 -6.5447 2.00000
235 -6.5242 2.00000
236 -6.5239 2.00000
237 -6.5223 2.00000
238 -6.5060 2.00000
239 -6.5016 2.00000
240 -6.4884 2.00000
241 -6.4452 2.00000
242 -6.4428 2.00000
243 -6.3803 2.00000
244 -6.3749 2.00000
245 -6.3710 2.00000
246 -6.3451 2.00000
247 -6.2986 2.00000
248 -6.2970 2.00000
249 -6.2730 2.00000
250 -6.2637 2.00000
251 -6.2424 2.00000
252 -6.2269 2.00000
253 -6.2059 2.00000
254 -6.1973 2.00000
255 -6.1769 2.00000
256 -6.1759 2.00000
257 -6.1405 2.00000
258 -6.1388 2.00000
259 -6.1367 2.00000
260 -6.1315 2.00000
261 -6.0926 2.00000
262 -6.0821 2.00000
263 -6.0036 2.00000
264 -6.0029 2.00000
265 -6.0005 2.00000
266 -5.9832 2.00000
267 -5.9288 2.00000
268 -5.9254 2.00000
269 -5.8786 2.00000
270 -5.8716 2.00000
271 -5.8361 2.00000
272 -5.8337 2.00000
273 -5.7944 2.00000
274 -5.7853 2.00000
275 -5.7558 2.00000
276 -5.7485 2.00000
277 -5.6476 2.00000
278 -5.6444 2.00000
279 -5.5859 2.00000
280 -5.5853 2.00000
281 -5.5374 2.00000
282 -5.5351 2.00000
283 -5.5252 2.00000
284 -5.5220 2.00000
285 -5.4539 2.00000
286 -5.4449 2.00000
287 -5.4281 2.00000
288 -5.4246 2.00000
289 -5.3777 2.00000
290 -5.3715 2.00000
291 -5.3183 2.00000
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294 -5.2637 2.00000
295 -5.0894 2.00000
296 -5.0871 2.00000
297 -5.0333 2.00000
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299 -4.9924 2.00000
300 -4.9895 2.00000
301 -4.7581 2.00000
302 -4.7580 2.00000
303 -4.6939 2.00000
304 -4.6937 2.00000
305 -4.5966 2.00000
306 -4.5950 2.00000
307 -4.5791 2.00000
308 -4.5791 2.00000
309 -4.4382 2.00000
310 -4.4379 2.00000
311 -4.3623 2.00000
312 -4.3550 2.00000
313 -4.3360 2.00000
314 -4.3276 2.00000
315 -4.2883 2.00000
316 -4.2866 2.00000
317 -4.2062 2.00000
318 -4.2061 2.00000
319 -4.0266 2.00000
320 -4.0259 2.00000
321 -0.2299 0.00000
322 -0.1124 0.00000
323 0.2730 0.00000
324 0.5913 0.00000
325 0.8689 0.00000
326 1.0177 0.00000
327 1.0406 0.00000
328 1.1995 0.00000
329 1.4821 0.00000
330 1.5117 0.00000
331 1.6340 0.00000
332 1.6944 0.00000
333 1.7599 0.00000
334 1.8080 0.00000
335 1.9804 0.00000
336 2.1051 0.00000
337 2.1825 0.00000
338 2.2793 0.00000
339 2.3154 0.00000
340 2.3709 0.00000
341 2.3718 0.00000
342 2.3863 0.00000
343 2.5342 0.00000
344 2.5664 0.00000
345 2.6037 0.00000
346 2.6374 0.00000
347 2.6981 0.00000
348 2.7247 0.00000
349 2.8003 0.00000
350 2.8115 0.00000
351 2.8362 0.00000
352 2.8950 0.00000
353 2.9870 0.00000
354 3.0095 0.00000
355 3.0761 0.00000
356 3.0936 0.00000
357 3.1658 0.00000
358 3.1839 0.00000
359 3.2206 0.00000
360 3.2457 0.00000
361 3.3264 0.00000
362 3.3805 0.00000
363 3.4060 0.00000
364 3.4198 0.00000
365 3.4449 0.00000
366 3.4852 0.00000
367 3.5252 0.00000
368 3.5464 0.00000
369 3.5561 0.00000
370 3.6071 0.00000
371 3.6430 0.00000
372 3.6674 0.00000
373 3.6973 0.00000
374 3.7330 0.00000
375 3.7370 0.00000
376 3.7407 0.00000
377 3.7747 0.00000
378 3.8266 0.00000
379 3.8844 0.00000
380 3.8966 0.00000
381 3.9487 0.00000
382 3.9693 0.00000
383 3.9775 0.00000
384 4.0004 0.00000
385 4.0366 0.00000
386 4.0674 0.00000
387 4.0685 0.00000
388 4.0906 0.00000
389 4.0943 0.00000
390 4.1367 0.00000
391 4.1543 0.00000
392 4.1888 0.00000
393 4.2180 0.00000
394 4.2190 0.00000
395 4.2554 0.00000
396 4.2802 0.00000
397 4.3054 0.00000
398 4.3314 0.00000
399 4.3576 0.00000
400 4.3717 0.00000
401 4.3951 0.00000
402 4.4290 0.00000
403 4.4501 0.00000
404 4.4938 0.00000
405 4.5017 0.00000
406 4.5024 0.00000
407 4.5407 0.00000
408 4.5613 0.00000
409 4.5908 0.00000
410 4.6168 0.00000
411 4.6254 0.00000
412 4.6429 0.00000
413 4.6488 0.00000
414 4.6731 0.00000
415 4.7160 0.00000
416 4.7562 0.00000
417 4.7607 0.00000
418 4.8005 0.00000
419 4.8019 0.00000
420 4.8217 0.00000
421 4.8406 0.00000
422 4.8492 0.00000
423 4.8863 0.00000
424 4.9086 0.00000
425 4.9233 0.00000
426 4.9252 0.00000
427 4.9653 0.00000
428 4.9703 0.00000
429 4.9868 0.00000
430 5.0042 0.00000
431 5.0181 0.00000
432 5.0406 0.00000
433 5.0410 0.00000
434 5.1139 0.00000
435 5.1364 0.00000
436 5.1447 0.00000
437 5.1640 0.00000
438 5.1823 0.00000
439 5.1840 0.00000
440 5.2053 0.00000
441 5.2426 0.00000
442 5.2508 0.00000
443 5.2516 0.00000
444 5.3000 0.00000
445 5.3022 0.00000
446 5.3117 0.00000
447 5.3391 0.00000
448 5.3540 0.00000
k-point 2 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -27.8899 2.00000
2 -27.8899 2.00000
3 -27.0894 2.00000
4 -27.0894 2.00000
5 -26.7857 2.00000
6 -26.7857 2.00000
7 -26.6244 2.00000
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11 -24.5082 2.00000
12 -24.5070 2.00000
13 -24.4256 2.00000
14 -24.4234 2.00000
15 -24.3164 2.00000
16 -24.3155 2.00000
17 -24.1303 2.00000
18 -24.1301 2.00000
19 -24.0789 2.00000
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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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102404
Edisp (eV): -9.66072
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 137763.45192140027.65605************ 0.00000 -0.00000 -212.76938
Hartree148191.96427149137.04558************ 0.00000 -0.00000 45.85967
E(xc) -2946.00845 -2937.24326 -2942.67938 0.00000 -0.00000 -1.03794
Local ************************280984.83342 0.00000 -0.00000 89.98588
n-local -1694.66918 -1693.03210 -1691.42527 0.00000 -0.00000 -6.25074
augment 436.82644 411.37884 426.47393 -0.00000 -0.00000 5.19875
Kinetic 12446.59139 12067.22039 12286.61428 -0.00000 -0.00000 78.69871
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.41301 -12.67908 -10.19121 -0.00000 0.00000 -0.24514
-------------------------------------------------------------------------------------
Total -4.42858 -4.63701 -4.82160 0.00000 0.00000 -0.56020
in kB -1.55010 -1.62306 -1.68767 0.00000 0.00000 -0.19608
external pressure = -1.62 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.688E+01 0.399E+02 -.162E+02 -.788E+01 -.458E+02 0.201E+02 0.100E+01 0.589E+01 -.385E+01 -.172E-03 -.849E-04 0.832E-03
0.688E+01 -.399E+02 -.162E+02 -.788E+01 0.458E+02 0.201E+02 0.100E+01 -.589E+01 -.385E+01 -.172E-03 0.849E-04 0.832E-03
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0.323E+02 0.431E+02 -.122E+03 -.358E+02 -.496E+02 0.124E+03 0.361E+01 0.657E+01 -.225E+01 -.780E-03 -.256E-03 0.680E-03
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0.593E+01 -.109E+00 0.174E+03 -.544E+01 0.115E+00 -.173E+03 -.464E+00 0.401E-01 -.130E+01 0.435E-03 0.572E-04 0.990E-03
0.593E+01 0.109E+00 0.174E+03 -.544E+01 -.115E+00 -.173E+03 -.464E+00 -.401E-01 -.130E+01 0.435E-03 -.572E-04 0.990E-03
0.227E+02 0.216E+01 0.246E+03 -.216E+02 -.121E+01 -.246E+03 -.873E+00 -.937E+00 -.169E+00 -.991E-03 -.227E-03 0.963E-03
0.227E+02 -.216E+01 0.246E+03 -.216E+02 0.121E+01 -.246E+03 -.873E+00 0.937E+00 -.169E+00 -.991E-03 0.227E-03 0.963E-03
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0.395E+01 -.950E+00 -.202E+03 -.374E+01 0.787E+00 0.201E+03 -.270E+00 0.157E+00 0.883E+00 -.937E-04 0.425E-05 0.119E-02
0.395E+01 0.950E+00 -.202E+03 -.374E+01 -.787E+00 0.201E+03 -.270E+00 -.157E+00 0.883E+00 -.937E-04 -.425E-05 0.119E-02
-----------------------------------------------------------------------------------------------
0.771E+02 -.818E-10 0.222E+02 -.506E-12 0.505E-12 -.199E-11 -.771E+02 0.000E+00 -.225E+02 0.573E-02 0.731E-11 0.324E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.06991 5.00663 4.06683 0.183800 -0.197244 -0.262510
21.87036 2.20384 4.06683 0.183800 0.197244 -0.262510
1.34572 1.38327 4.37257 -0.118373 -0.091096 0.029310
15.14617 5.82720 4.37257 -0.118373 0.091096 0.029310
10.96405 1.36157 8.54657 -0.129902 0.147283 -0.114169
24.76450 5.84890 8.54657 -0.129902 -0.147283 -0.114169
3.82189 4.98827 8.58215 0.274633 0.007557 -0.231935
17.62234 2.22220 8.58215 0.274633 -0.007557 -0.231935
2.06353 2.50455 5.08694 0.024488 0.075098 -0.016921
15.86398 4.70592 5.08694 0.024488 -0.075098 -0.016921
7.20345 5.06352 5.23979 -0.059326 0.028021 0.194848
21.00390 2.14695 5.23979 -0.059326 -0.028021 0.194848
9.50155 5.19649 4.31939 0.158727 0.108672 0.044900
23.30200 2.01398 4.31939 0.158727 -0.108672 0.044900
7.84761 3.73549 3.29333 -0.081213 0.083703 0.162946
21.64806 3.47498 3.29333 -0.081213 -0.083703 0.162946
26.19683 6.92752 3.17126 -0.144738 -0.091483 0.043507
12.39638 0.28295 3.17126 -0.144738 0.091483 0.043507
0.97854 3.32010 7.51201 -0.044468 0.098636 0.008325
14.77899 3.89037 7.51201 -0.044468 -0.098636 0.008325
26.84236 4.13774 3.32720 0.000537 0.099159 -0.029548
13.04191 3.07273 3.32720 0.000537 -0.099159 -0.029548
10.38432 2.46410 2.81145 -0.012054 -0.304029 -0.111751
24.18477 4.74637 2.81145 -0.012054 0.304029 -0.111751
4.68932 2.71161 5.99987 -0.132855 -0.033003 -0.158948
18.48977 4.49886 5.99987 -0.132855 0.033003 -0.158948
5.06915 3.25722 3.44228 0.141752 -0.108633 0.179294
18.86960 3.95325 3.44228 0.141752 0.108633 0.179294
2.20272 5.06574 4.10649 -0.076996 0.166860 0.259282
16.00317 2.14473 4.10649 -0.076996 -0.166860 0.259282
4.54539 6.01747 9.33808 -0.015001 0.021089 -0.006899
18.34584 1.19300 9.33808 -0.015001 -0.021089 -0.006899
7.68314 6.20640 3.12791 -0.021597 -0.089059 0.034065
21.48359 1.00407 3.12791 -0.021597 0.089059 0.034065
10.12956 2.43698 7.90872 0.104120 -0.115256 0.106305
23.93001 4.77349 7.90872 0.104120 0.115256 0.106305
1.88263 1.14187 3.04143 0.068137 0.016684 -0.056195
15.68308 6.06860 3.04143 0.068137 -0.016684 -0.056195
10.68729 1.16651 9.95605 -0.069142 -0.088728 0.071520
24.48774 6.04396 9.95605 -0.069142 0.088728 0.071520
4.39589 4.91849 7.16235 -0.053497 0.040387 0.209359
18.19634 2.29198 7.16235 -0.053497 -0.040387 0.209359
27.47943 1.76794 4.33672 0.124708 -0.020603 -0.001692
13.67898 5.44253 4.33672 0.124708 0.020603 -0.001692
12.42987 1.78342 8.37187 -0.034509 -0.033390 -0.054955
26.23032 5.42705 8.37187 -0.034509 0.033390 -0.054955
2.37292 5.34058 8.47448 -0.132585 -0.003320 0.075598
16.17337 1.86989 8.47448 -0.132585 0.003320 0.075598
1.46238 0.13558 5.22511 0.029539 0.109404 -0.069915
15.26283 7.07489 5.22511 0.029539 -0.109404 -0.069915
10.75439 0.10127 7.74479 0.003048 0.063785 0.023084
24.55484 7.10920 7.74479 0.003048 -0.063785 0.023084
3.93392 3.62971 9.17723 -0.024301 0.056089 0.024613
17.73437 3.58076 9.17723 -0.024301 -0.056089 0.024613
11.14563 3.42604 5.59677 0.096248 -0.153741 0.063482
24.94608 3.78443 5.59677 0.096248 0.153741 0.063482
1.85863 0.63201 7.92033 -0.025559 -0.028545 0.121833
15.65908 6.57846 7.92033 -0.025559 0.028545 0.121833
10.29017 0.57409 5.14317 0.010808 0.087608 0.000629
24.09062 6.63638 5.14317 0.010808 -0.087608 0.000629
12.73830 4.13579 9.59158 0.003362 -0.032549 0.043126
26.53875 3.07468 9.59158 0.003362 0.032549 0.043126
26.96199 5.73092 5.83002 0.048829 0.033045 -0.000183
13.16154 1.47955 5.83002 0.048829 -0.033045 -0.000183
12.93257 5.92558 7.22288 0.066467 -0.041900 0.040587
26.73302 1.28489 7.22288 0.066467 0.041900 0.040587
1.77630 2.49285 10.24024 -0.053979 -0.253597 0.202815
15.57675 4.71762 10.24024 -0.053979 0.253597 0.202815
5.22416 6.30897 3.17390 -0.143032 -0.132565 -0.107169
19.02461 0.90150 3.17390 -0.143032 0.132565 -0.107169
7.36839 6.65228 9.98033 0.203199 0.290204 0.107305
21.16884 0.55819 9.98033 0.203199 -0.290204 0.107305
7.52722 2.78269 7.09544 -0.049143 0.050423 0.017542
21.32767 4.42778 7.09544 -0.049143 -0.050423 0.017542
7.45294 7.17835 7.40648 0.031862 -0.092956 -0.070559
21.25339 0.03212 7.40648 0.031862 0.092956 -0.070559
4.77816 7.16695 5.84536 0.146037 -0.011609 0.033594
18.57861 0.04352 5.84536 0.146037 0.011609 0.033594
7.00185 3.43213 10.40491 0.242582 0.037234 -0.263479
20.80230 3.77834 10.40491 0.242582 -0.037234 -0.263479
5.22022 1.37605 8.51361 0.051996 -0.130852 0.064734
19.02067 5.83442 8.51361 0.051996 0.130852 0.064734
6.89473 1.36140 4.62955 -0.010324 -0.184345 0.172951
20.69518 5.84907 4.62955 -0.010324 0.184345 0.172951
9.21999 4.94003 8.22545 -0.099152 0.081512 0.073376
23.02044 2.27044 8.22545 -0.099152 -0.081512 0.073376
13.45574 6.98104 9.91631 0.038823 -0.039780 -0.000382
27.25619 0.22943 9.91631 0.038823 0.039780 -0.000382
26.94286 6.64261 2.61889 0.099072 -0.074294 -0.066001
13.14241 0.56786 2.61889 0.099072 0.074294 -0.066001
1.37563 3.03537 6.65793 0.024142 0.025281 -0.059425
15.17608 4.17510 6.65793 0.024142 -0.025281 -0.059425
26.54798 0.53521 3.63189 0.069998 0.057269 0.010315
12.74753 6.67526 3.63189 0.069998 -0.057269 0.010315
1.48521 4.12087 7.83179 -0.025304 -0.008709 0.020759
15.28566 3.08960 7.83179 -0.025304 0.008709 0.020759
27.17793 3.30804 3.77893 -0.083199 -0.126155 0.016758
13.37748 3.90243 3.77893 -0.083199 0.126155 0.016758
26.35624 3.80580 2.55480 -0.059714 -0.022340 -0.070067
12.55579 3.40467 2.55480 -0.059714 0.022340 -0.070067
9.58383 3.00911 2.99563 -0.134562 0.023994 -0.004518
23.38428 4.20136 2.99563 -0.134562 -0.023994 -0.004518
23.86412 5.50579 2.28763 0.093135 -0.135644 0.135503
10.06367 1.70468 2.28763 0.093135 0.135644 0.135503
26.66729 1.81191 6.40779 -0.049629 0.085492 -0.070296
12.86684 5.39856 6.40779 -0.049629 -0.085492 -0.070296
3.78268 2.31842 5.92839 0.159099 0.062177 0.013662
17.58313 4.89205 5.92839 0.159099 -0.062177 0.013662
4.57240 3.61255 6.51391 0.058496 -0.161147 -0.055982
18.37285 3.59792 6.51391 0.058496 0.161147 -0.055982
6.05151 3.37598 3.31158 -0.123491 0.010499 -0.142849
19.85196 3.83449 3.31158 -0.123491 -0.010499 -0.142849
4.99148 2.80718 4.35170 0.014128 0.202359 -0.066353
18.79193 4.40329 4.35170 0.014128 -0.202359 -0.066353
1.84564 4.24558 4.53915 -0.061261 0.004212 0.012016
15.64609 2.96489 4.53915 -0.061261 -0.004212 0.012016
7.40996 2.14781 4.36031 0.192966 0.132390 0.022209
21.21041 5.06266 4.36031 0.192966 -0.132390 0.022209
10.76557 3.16440 6.48266 -0.039314 0.019632 0.050007
24.56602 4.04607 6.48266 -0.039314 -0.019632 0.050007
10.53684 4.08249 5.19511 -0.180810 0.162321 0.019981
24.33729 3.12798 5.19511 -0.180810 -0.162321 0.019981
2.04478 6.90313 8.21633 0.032699 0.072298 0.054456
15.84523 0.30734 8.21633 0.032699 -0.072298 0.054456
10.10039 6.91038 4.74007 -0.058717 -0.124799 0.020347
23.90084 0.30009 4.74007 -0.058717 0.124799 0.020347
12.64290 3.25664 9.10808 -0.008316 0.069749 0.012915
26.44335 3.95383 9.10808 -0.008316 -0.069749 0.012915
1.73388 0.53582 6.94793 0.028123 -0.036308 -0.105261
15.53433 6.67465 6.94793 0.028123 0.036308 -0.105261
10.34358 0.41422 6.13122 0.001344 -0.057275 0.062745
24.14403 6.79625 6.13122 0.001344 0.057275 0.062745
12.67872 3.91594 10.53617 0.059314 0.008756 -0.078767
26.47917 3.29453 10.53617 0.059314 -0.008756 -0.078767
-0.07375 6.53754 5.80358 0.006466 -0.101694 -0.043233
13.72670 0.67293 5.80358 0.006466 0.101694 -0.043233
12.05652 6.37133 7.39319 -0.016745 0.061390 0.031079
25.85697 0.83914 7.39319 -0.016745 -0.061390 0.031079
2.57466 2.96720 9.86359 0.041217 0.036889 -0.004457
16.37511 4.24327 9.86359 0.041217 -0.036889 -0.004457
12.95214 1.65670 6.79331 0.004865 -0.008747 0.017917
26.75259 5.55377 6.79331 0.004865 0.008747 0.017917
6.58717 6.23701 3.05727 -0.212137 0.072159 0.078176
20.38762 0.97346 3.05727 -0.212137 -0.072159 0.078176
6.52096 6.17121 10.04457 -0.240610 -0.120189 0.058656
20.32141 1.03926 10.04457 -0.240610 0.120189 0.058656
8.41620 2.52325 7.45455 0.028277 0.044155 -0.025529
22.21665 4.68722 7.45455 0.028277 -0.044155 -0.025529
4.88746 -0.10502 2.74206 -0.063413 0.309209 -0.080822
18.68791 0.10502 2.74206 -0.063413 -0.309209 -0.080822
7.29688 0.21826 10.56928 0.032784 -0.196868 -0.166330
21.09733 6.99221 10.56928 0.032784 0.196868 -0.166330
7.59897 3.71504 6.80749 -0.040145 -0.115769 0.062744
21.39942 3.49543 6.80749 -0.040145 0.115769 0.062744
7.68785 6.33882 6.97114 -0.002788 0.033125 -0.021095
21.48830 0.87165 6.97114 -0.002788 -0.033125 -0.021095
4.64601 6.31738 6.36823 0.019326 0.025620 0.046647
18.44646 0.89309 6.36823 0.019326 -0.025620 0.046647
6.51813 2.62767 10.14368 -0.045936 0.139695 -0.192422
20.31858 4.58280 10.14368 -0.045936 -0.139695 -0.192422
7.48560 6.99751 8.40230 -0.085444 0.037872 0.018394
21.28605 0.21296 8.40230 -0.085444 -0.037872 0.018394
5.07940 6.90893 4.94393 0.004589 -0.003249 -0.049224
18.87985 0.30154 4.94393 0.004589 0.003249 -0.049224
7.49309 3.69892 9.59468 -0.136498 -0.083635 0.336120
21.29354 3.51155 9.59468 -0.136498 0.083635 0.336120
4.74215 0.55733 8.80087 0.109112 0.054497 0.046854
18.54260 6.65314 8.80087 0.109112 -0.054497 0.046854
7.38396 0.58692 4.28279 0.026249 -0.023858 -0.032799
21.18441 6.62355 4.28279 0.026249 0.023858 -0.032799
9.80171 4.23020 8.56610 -0.059942 -0.013782 -0.166951
23.60216 2.98027 8.56610 -0.059942 0.013782 -0.166951
1.86621 5.91839 4.56242 -0.010213 -0.123051 -0.099955
15.66666 1.29208 4.56242 -0.010213 0.123051 -0.099955
9.62255 5.78705 8.50642 -0.019727 -0.064274 -0.117911
23.42300 1.42342 8.50642 -0.019727 0.064274 -0.117911
4.68252 2.18483 8.71853 -0.093693 0.004768 0.045329
18.48297 5.02564 8.71853 -0.093693 -0.004768 0.045329
12.58294 6.89307 10.34727 0.044271 -0.014648 -0.022845
26.38339 0.31740 10.34727 0.044271 0.014648 -0.022845
13.32341 0.58695 9.35956 -0.003219 -0.015899 0.010852
27.12386 6.62352 9.35956 -0.003219 0.015899 0.010852
15.92245 5.32054 10.92393 -0.123996 -0.099101 -0.192517
2.12200 1.88993 10.92393 -0.123996 0.099101 -0.192517
11.74199 1.84864 4.44465 0.028834 0.030547 -0.145167
25.54244 5.36183 4.44465 0.028834 -0.030547 -0.145167
4.02254 4.89191 3.57473 0.291440 0.055544 0.062355
17.82299 2.31856 3.57473 0.291440 -0.055544 0.062355
6.13251 1.32296 6.68409 0.045073 0.015751 -0.063670
19.93296 5.88751 6.68409 0.045073 -0.015751 -0.063670
14.21053 5.38384 8.77689 -0.058154 -0.005979 0.025930
0.41008 1.82663 8.77689 -0.058154 0.005979 0.025930
-----------------------------------------------------------------------------------
total drift: 0.001457 -0.000000 0.001839
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1010.1577082555 eV
energy without entropy= -1010.1577082555 energy(sigma->0) = -1010.15770826
d Force = 0.4012580E-02[ 0.264E-04, 0.800E-02] d Energy = 0.3988716E-02 0.239E-04
d Force =-0.1722437E+02[-0.172E+02,-0.173E+02] d Ewald =-0.1722437E+02-0.258E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 58( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.8074560E-02 (-0.4794206E+01)
number of electron 640.0000005 magnetization
augmentation part 48.6798840 magnetization
free energy = -0.100048890924E+04 energy without entropy= -0.100048890924E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 58( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.8653082E-01 (-0.9583716E-01)
number of electron 640.0000005 magnetization
augmentation part 48.6856739 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9662
0.9662
free energy = -0.100057544006E+04 energy without entropy= -0.100057544006E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 58( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.5679990E-02 (-0.1796873E-02)
number of electron 640.0000005 magnetization
augmentation part 48.6816758 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4976
1.0315 1.9636
free energy = -0.100056976007E+04 energy without entropy= -0.100056976007E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 58( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1389916E-02 (-0.1233344E-02)
number of electron 640.0000005 magnetization
augmentation part 48.6817952 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4018
2.2806 0.9624 0.9624
free energy = -0.100056837016E+04 energy without entropy= -0.100056837016E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 58( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1562679E-03 (-0.2375815E-03)
number of electron 640.0000005 magnetization
augmentation part 48.6818722 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3788
2.5124 0.8090 1.0969 1.0969
free energy = -0.100056852642E+04 energy without entropy= -0.100056852642E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 58( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.6128257E-04 (-0.4344534E-04)
number of electron 640.0000005 magnetization
augmentation part 48.6813521 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3420
2.4807 1.0939 1.0939 1.0207 1.0207
free energy = -0.100056858771E+04 energy without entropy= -0.100056858771E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 58( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.3383911E-04 (-0.4871276E-05)
number of electron 640.0000005 magnetization
augmentation part 48.6817038 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4015
2.5901 1.8269 1.0402 1.0402 1.0759 0.8361
free energy = -0.100056862154E+04 energy without entropy= -0.100056862154E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 58( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.6838402E-04 (-0.4013484E-05)
number of electron 640.0000005 magnetization
augmentation part 48.6816866 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3323
2.4990 1.7880 1.2709 0.9758 0.9758 0.9082 0.9082
free energy = -0.100056868993E+04 energy without entropy= -0.100056868993E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 58( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.2894225E-04 (-0.4857859E-06)
number of electron 640.0000005 magnetization
augmentation part 48.6816949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3777
2.5468 2.1955 1.0801 1.0801 1.1587 1.1587 0.8833 0.9184
free energy = -0.100056871887E+04 energy without entropy= -0.100056871887E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 58( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.4705461E-04 (-0.4441389E-06)
number of electron 640.0000005 magnetization
augmentation part 48.6816970 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4229
2.8072 2.4184 1.4603 1.4603 1.0046 1.0046 0.9406 0.9406 0.7698
free energy = -0.100056876593E+04 energy without entropy= -0.100056876593E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 58( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.3965884E-04 (-0.2923765E-06)
number of electron 640.0000005 magnetization
augmentation part 48.6816865 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4676
3.2645 2.5638 1.6261 1.4037 1.0541 1.0541 0.9845 0.9845 0.8701 0.8701
free energy = -0.100056880558E+04 energy without entropy= -0.100056880558E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 58( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.2459255E-04 (-0.1784739E-06)
number of electron 640.0000005 magnetization
augmentation part 48.6817122 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5133
4.0019 2.5949 1.8424 1.0765 1.0765 1.1819 1.1819 0.9738 0.9738 0.8712
0.8712
free energy = -0.100056883018E+04 energy without entropy= -0.100056883018E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 58( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1517587E-04 (-0.2104169E-07)
number of electron 640.0000005 magnetization
augmentation part 48.6817106 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5543
4.4764 2.5436 1.9267 1.3826 1.3826 1.1127 1.1127 1.0307 1.0307 0.9571
0.8481 0.8481
free energy = -0.100056884535E+04 energy without entropy= -0.100056884535E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 58( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.7597657E-05 ( 0.7753941E-07)
number of electron 640.0000005 magnetization
augmentation part 48.6817106 magnetization
free energy = -0.100056885295E+04 energy without entropy= -0.100056885295E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
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161 -41.2957 162 -41.2957 163 -42.6138 164 -42.6138 165 -41.3420
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186 -42.9290 187 -44.8711 188 -44.8711 189 -42.7500 190 -42.7500
191 -42.4083 192 -42.4083
E-fermi : -3.7907 XC(G=0): -3.5647 alpha+bet : -2.5444
Fermi energy: -3.7906956824
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
43.574 50.049 0.008 -0.015 0.000 0.011 -0.021 0.001
50.049 57.488 0.009 -0.018 0.000 0.012 -0.024 0.001
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102512
Edisp (eV): -9.67305
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 137819.10842140100.36522************ -0.00000 0.00000 -212.64254
Hartree148239.26223149194.96949************ -0.00000 -0.00000 41.33878
E(xc) -2946.15793 -2937.40633 -2942.96276 -0.00000 0.00000 -1.02255
Local ************************281088.78275 -0.00000 0.00000 96.09544
n-local -1694.82526 -1693.62137 -1692.32902 -0.00000 0.00000 -5.94554
augment 436.72586 411.28154 426.94073 -0.00000 -0.00000 5.06987
Kinetic 12444.18188 12065.49688 12293.61935 -0.00000 -0.00000 76.76157
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.39705 -12.67289 -10.20597 -0.00000 0.00000 -0.22429
-------------------------------------------------------------------------------------
Total -5.42782 -3.49747 -2.95778 0.00000 0.00000 -0.56926
in kB -1.89986 -1.22419 -1.03529 0.00000 0.00000 -0.19925
external pressure = -1.39 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.566E+02 -.770E+01 -.547E+03 -.586E+02 0.679E+01 0.552E+03 0.180E+01 0.949E+00 -.493E+01 0.212E-03 -.148E-04 -.682E-04
0.566E+02 0.770E+01 -.547E+03 -.586E+02 -.679E+01 0.552E+03 0.180E+01 -.949E+00 -.493E+01 0.212E-03 0.148E-04 -.682E-04
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0.708E+02 -.144E+02 0.826E+03 -.108E+03 0.449E+01 -.825E+03 0.375E+02 0.975E+01 -.146E+01 -.138E-03 -.221E-04 0.166E-03
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-----------------------------------------------------------------------------------------------
0.792E+02 -.802E-10 0.220E+02 -.158E-11 -.136E-12 0.591E-11 -.792E+02 0.000E+00 -.220E+02 -.514E-03 0.134E-12 -.391E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.06765 5.00734 4.06242 0.042269 0.001424 -0.016875
21.86810 2.20313 4.06242 0.042269 -0.001424 -0.016875
1.34220 1.38312 4.37330 -0.047523 -0.091328 0.034545
15.14265 5.82735 4.37330 -0.047523 0.091328 0.034545
10.96654 1.36151 8.54513 -0.184375 0.038521 -0.033008
24.76699 5.84896 8.54513 -0.184375 -0.038521 -0.033008
3.82429 4.98909 8.57680 0.088456 -0.061086 0.002601
17.62474 2.22138 8.57680 0.088456 0.061086 0.002601
2.05639 2.50575 5.08539 0.068441 0.132349 0.027182
15.85684 4.70472 5.08539 0.068441 -0.132349 0.027182
7.19467 5.06614 5.23959 0.128155 0.016106 -0.129180
20.99512 2.14433 5.23959 0.128155 -0.016106 -0.129180
9.49890 5.20369 4.32743 0.045583 0.018442 -0.030023
23.29935 2.00678 4.32743 0.045583 -0.018442 -0.030023
7.84396 3.73864 3.28690 0.006564 0.058604 0.197916
21.64441 3.47183 3.28690 0.006564 -0.058604 0.197916
26.20139 6.92294 3.16921 -0.133449 -0.147689 -0.012714
12.40094 0.28753 3.16921 -0.133449 0.147689 -0.012714
0.97659 3.32061 7.51305 -0.029511 0.005961 -0.144575
14.77704 3.88986 7.51305 -0.029511 -0.005961 -0.144575
26.82969 4.13277 3.32112 0.007457 0.178014 -0.070534
13.02924 3.07770 3.32112 0.007457 -0.178014 -0.070534
10.38457 2.45181 2.81371 -0.114561 -0.058405 -0.023066
24.18502 4.75866 2.81371 -0.114561 0.058405 -0.023066
4.68621 2.70968 5.99940 0.022457 -0.058317 -0.104994
18.48666 4.50079 5.99940 0.022457 0.058317 -0.104994
5.08911 3.26660 3.45890 -0.127984 0.003635 -0.104585
18.88956 3.94387 3.45890 -0.127984 -0.003635 -0.104585
2.20216 5.06961 4.11610 0.018606 0.076970 0.135498
16.00261 2.14086 4.11610 0.018606 -0.076970 0.135498
4.54301 6.01791 9.33735 0.031463 0.048381 -0.003974
18.34346 1.19256 9.33735 0.031463 -0.048381 -0.003974
7.68175 6.20601 3.11418 -0.172352 -0.179750 0.171930
21.48220 1.00446 3.11418 -0.172352 0.179750 0.171930
10.12886 2.43670 7.91743 0.033837 -0.015386 0.041599
23.92931 4.77377 7.91743 0.033837 0.015386 0.041599
1.88468 1.13992 3.04574 0.072564 0.009224 -0.128030
15.68513 6.07055 3.04574 0.072564 -0.009224 -0.128030
10.69324 1.15627 9.95367 -0.062396 -0.074433 0.105511
24.49369 6.05420 9.95367 -0.062396 0.074433 0.105511
4.39992 4.91700 7.16485 0.002962 0.059913 0.043718
18.20037 2.29347 7.16485 0.002962 -0.059913 0.043718
27.47901 1.76480 4.33557 0.002038 0.012511 -0.044571
13.67856 5.44567 4.33557 0.002038 -0.012511 -0.044571
12.42780 1.78540 8.36862 0.063849 -0.006590 -0.065734
26.22825 5.42507 8.36862 0.063849 0.006590 -0.065734
2.37305 5.34130 8.47125 -0.047842 -0.015110 0.048811
16.17350 1.86917 8.47125 -0.047842 0.015110 0.048811
1.46035 0.13760 5.22621 0.033718 0.058082 -0.012302
15.26080 7.07287 5.22621 0.033718 -0.058082 -0.012302
10.75423 0.10448 7.74017 0.019491 0.019631 -0.014243
24.55468 7.10599 7.74017 0.019491 -0.019631 -0.014243
3.93384 3.62968 9.17598 -0.028975 0.095790 0.003860
17.73429 3.58079 9.17598 -0.028975 -0.095790 0.003860
11.14692 3.42340 5.60044 -0.047136 0.033552 -0.079812
24.94737 3.78707 5.60044 -0.047136 -0.033552 -0.079812
1.85969 0.63643 7.92671 -0.048752 -0.011501 -0.074314
15.66014 6.57404 7.92671 -0.048752 0.011501 -0.074314
10.29067 0.57142 5.14075 -0.008434 0.018143 -0.092233
24.09112 6.63905 5.14075 -0.008434 -0.018143 -0.092233
12.73455 4.13587 9.59065 0.017372 0.056213 0.055682
26.53500 3.07460 9.59065 0.017372 -0.056213 0.055682
26.96286 5.72785 5.82928 0.045013 0.032150 -0.023632
13.16241 1.48262 5.82928 0.045013 -0.032150 -0.023632
12.93810 5.92612 7.21777 -0.007796 -0.038444 0.031898
26.73855 1.28435 7.21777 -0.007796 0.038444 0.031898
1.77137 2.49159 10.24322 -0.001365 -0.102713 0.069099
15.57182 4.71888 10.24322 -0.001365 0.102713 0.069099
5.21194 6.31723 3.18344 -0.012711 -0.074704 -0.168339
19.01239 0.89324 3.18344 -0.012711 0.074704 -0.168339
7.37337 6.65248 9.98477 -0.082969 -0.098107 -0.050374
21.17382 0.55799 9.98477 -0.082969 0.098107 -0.050374
7.52607 2.78507 7.08964 0.075517 -0.115874 0.107371
21.32652 4.42540 7.08964 0.075517 0.115874 0.107371
7.45444 7.17468 7.40805 -0.010035 0.034464 -0.034475
21.25489 0.03579 7.40805 -0.010035 -0.034464 -0.034475
4.78885 7.16411 5.83979 0.098112 0.018581 0.153330
18.58930 0.04636 5.83979 0.098112 -0.018581 0.153330
7.01129 3.42309 10.40676 -0.091993 -0.195270 0.138671
20.81174 3.78738 10.40676 -0.091993 0.195270 0.138671
5.22542 1.37484 8.52121 0.051573 -0.109671 0.043876
19.02587 5.83563 8.52121 0.051573 0.109671 0.043876
6.90351 1.35666 4.63611 0.133945 0.000440 0.073041
20.70396 5.85381 4.63611 0.133945 -0.000440 0.073041
9.20607 4.94077 8.21045 -0.102902 0.003437 0.060095
23.00652 2.26970 8.21045 -0.102902 -0.003437 0.060095
13.45206 6.97703 9.91237 0.067509 -0.093239 0.049052
27.25251 0.23344 9.91237 0.067509 0.093239 0.049052
26.95159 6.63239 2.62362 0.064247 -0.045207 -0.036503
13.15114 0.57808 2.62362 0.064247 0.045207 -0.036503
1.37254 3.03678 6.65431 -0.033016 0.049835 0.055597
15.17299 4.17369 6.65431 -0.033016 -0.049835 0.055597
26.54784 0.53165 3.62862 0.101197 0.094479 0.028692
12.74739 6.67882 3.62862 0.101197 -0.094479 0.028692
1.48266 4.12031 7.82918 0.015548 0.059237 0.054735
15.28311 3.09016 7.82918 0.015548 -0.059237 0.054735
27.17535 3.30708 3.76554 -0.058958 -0.209668 0.077299
13.37490 3.90339 3.76554 -0.058958 0.209668 0.077299
26.34211 3.80240 2.54959 -0.067962 -0.027548 -0.084025
12.54166 3.40807 2.54959 -0.067962 0.027548 -0.084025
9.58685 3.01261 2.98183 0.001401 -0.096689 -0.020106
23.38730 4.19786 2.98183 0.001401 0.096689 -0.020106
23.86323 5.51959 2.29894 0.031064 -0.017411 0.048566
10.06278 1.69088 2.29894 0.031064 0.017411 0.048566
26.66151 1.82447 6.41139 -0.039900 0.064213 -0.039259
12.86106 5.38600 6.41139 -0.039900 -0.064213 -0.039259
3.78730 2.30664 5.93575 0.033406 0.046115 0.006087
17.58775 4.90383 5.93575 0.033406 -0.046115 0.006087
4.57210 3.60775 6.51364 0.032281 -0.161211 -0.046996
18.37255 3.60272 6.51364 0.032281 0.161211 -0.046996
6.06572 3.38574 3.32848 0.091144 0.023429 -0.167272
19.86617 3.82473 3.32848 0.091144 -0.023429 -0.167272
5.00107 2.80183 4.34843 0.020321 0.086030 0.181047
18.80152 4.40864 4.34843 0.020321 -0.086030 0.181047
1.84001 4.24859 4.54067 -0.083601 -0.004460 0.047551
15.64046 2.96188 4.54067 -0.083601 0.004460 0.047551
7.42011 2.14860 4.36674 0.064581 -0.073213 0.091909
21.22056 5.06187 4.36674 0.064581 0.073213 0.091909
10.77094 3.16376 6.48633 -0.056318 -0.020076 0.111019
24.57139 4.04671 6.48633 -0.056318 0.020076 0.111019
10.52812 4.08144 5.20422 -0.026754 0.020211 0.083026
24.32857 3.12903 5.20422 -0.026754 -0.020211 0.083026
2.04900 6.90979 8.22264 0.036578 0.016568 0.073444
15.84945 0.30068 8.22264 0.036578 -0.016568 0.073444
10.10064 6.90342 4.74206 -0.047289 -0.039836 0.043262
23.90109 0.30705 4.74206 -0.047289 0.039836 0.043262
12.63832 3.26062 9.10539 -0.014271 -0.005850 -0.011181
26.43877 3.94985 9.10539 -0.014271 0.005850 -0.011181
1.72997 0.53459 6.95142 0.044722 -0.008619 0.049704
15.53042 6.67588 6.95142 0.044722 0.008619 0.049704
10.34090 0.41423 6.12786 0.019103 -0.052485 0.128314
24.14135 6.79624 6.12786 0.019103 0.052485 0.128314
12.68536 3.91494 10.53505 0.050195 -0.007830 -0.057108
26.48581 3.29553 10.53505 0.050195 0.007830 -0.057108
-0.07393 6.53491 5.80013 0.015497 -0.088902 -0.042931
13.72652 0.67556 5.80013 0.015497 0.088902 -0.042931
12.06065 6.36987 7.39330 0.018108 0.053403 0.016572
25.86110 0.84060 7.39330 0.018108 -0.053403 0.016572
2.56944 2.97349 9.86725 -0.040652 -0.021424 0.026152
16.36989 4.23698 9.86725 -0.040652 0.021424 0.026152
12.95521 1.65638 6.79360 -0.010130 0.002168 0.009896
26.75566 5.55409 6.79360 -0.010130 -0.002168 0.009896
6.57622 6.23538 3.05993 -0.121293 0.102851 0.054403
20.37667 0.97509 3.05993 -0.121293 -0.102851 0.054403
6.51708 6.17198 10.04826 0.056034 0.046067 0.033398
20.31753 1.03849 10.04826 0.056034 -0.046067 0.033398
8.41686 2.52649 7.45291 -0.079927 0.060284 -0.057150
22.21731 4.68398 7.45291 -0.079927 -0.060284 -0.057150
4.88520 -0.09670 2.74097 -0.060239 0.226204 -0.034743
18.68565 0.09670 2.74097 -0.060239 -0.226204 -0.034743
7.30188 0.21775 10.56539 0.014089 0.033911 0.004816
21.10233 6.99272 10.56539 0.014089 -0.033911 0.004816
7.59661 3.71806 6.81412 -0.041754 0.019770 0.020416
21.39706 3.49241 6.81412 -0.041754 -0.019770 0.020416
7.68889 6.33861 6.97045 0.021129 -0.057681 -0.044179
21.48934 0.87186 6.97045 0.021129 0.057681 -0.044179
4.65023 6.31714 6.36374 0.033815 0.030497 0.046674
18.45068 0.89333 6.36374 0.033815 -0.030497 0.046674
6.49905 2.64445 10.11485 0.037417 0.233362 -0.156420
20.29950 4.56602 10.11485 0.037417 -0.233362 -0.156420
7.48615 6.99709 8.40432 -0.071165 0.008714 0.019586
21.28660 0.21338 8.40432 -0.071165 -0.008714 0.019586
5.09479 6.90559 4.94194 0.016598 -0.019101 -0.132604
18.89524 0.30488 4.94194 0.016598 0.019101 -0.132604
7.50273 3.70991 9.61737 0.115596 0.048545 -0.098379
21.30318 3.50056 9.61737 0.115596 -0.048545 -0.098379
4.74916 0.55507 8.80763 0.103300 0.025474 0.050825
18.54961 6.65540 8.80763 0.103300 -0.025474 0.050825
7.39299 0.58458 4.28214 0.005115 0.001760 -0.017685
21.19344 6.62589 4.28214 0.005115 -0.001760 -0.017685
9.79010 4.22963 8.54650 -0.070648 0.003617 -0.164781
23.59055 2.98084 8.54650 -0.070648 -0.003617 -0.164781
1.86452 5.92331 4.56077 -0.058293 -0.051898 -0.014250
15.66497 1.28716 4.56077 -0.058293 0.051898 -0.014250
9.60793 5.78660 8.49117 0.015559 -0.008427 -0.093764
23.40838 1.42387 8.49117 0.015559 0.008427 -0.093764
4.68224 2.18025 8.72521 -0.095770 0.023328 0.028871
18.48269 5.03022 8.72521 -0.095770 -0.023328 0.028871
12.57671 6.89004 10.33756 0.020812 -0.007370 -0.013963
26.37716 0.32043 10.33756 0.020812 0.007370 -0.013963
13.32895 0.58559 9.36218 -0.017148 0.042191 -0.033447
27.12940 6.62488 9.36218 -0.017148 -0.042191 -0.033447
15.92252 5.33143 10.91175 -0.074447 -0.018144 -0.089556
2.12207 1.87904 10.91175 -0.074447 0.018144 -0.089556
11.74147 1.84748 4.43949 0.022017 0.034560 -0.072459
25.54192 5.36299 4.43949 0.022017 -0.034560 -0.072459
4.02730 4.89272 3.59604 0.252023 0.038791 0.075354
17.82775 2.31775 3.59604 0.252023 -0.038791 0.075354
6.13646 1.32141 6.68744 0.035642 0.020711 -0.067146
19.93691 5.88906 6.68744 0.035642 -0.020711 -0.067146
14.20703 5.38132 8.77917 -0.032896 -0.009483 -0.005011
0.40658 1.82915 8.77917 -0.032896 0.009483 -0.005011
-----------------------------------------------------------------------------------
total drift: -0.001318 -0.000000 0.004115
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1010.2419070571 eV
energy without entropy= -1010.2419070571 energy(sigma->0) = -1010.24190706
d Force = 0.8408801E-01[ 0.371E-01, 0.131E+00] d Energy = 0.8419880E-01-0.111E-03
d Force =-0.6539381E+02[-0.647E+02,-0.661E+02] d Ewald =-0.6539468E+02 0.864E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.084199 1 .order -0.084088 -0.131068 -0.037108
(g-gl).g = 0.285E+00 g.g = 0.292E+00 gl.gl = 0.303E+00
g(Force) = 0.292E+00 g(Stress)= 0.000E+00 ortho = 0.219E-03
gamma = 0.94324
trial = 0.44928
opt step = 0.62671 (harmonic = 0.62671) maximal distance =0.03164392
next E = -1010.249124 (d E = -0.09142)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 59( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.9897687E-02 (-0.7480623E+00)
number of electron 639.9999998 magnetization
augmentation part 48.6855504 magnetization
free energy = -0.100055894767E+04 energy without entropy= -0.100055894767E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 59( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1340014E-01 (-0.1489445E-01)
number of electron 639.9999998 magnetization
augmentation part 48.6863826 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9822
0.9822
free energy = -0.100057234781E+04 energy without entropy= -0.100057234781E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 59( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.9002412E-03 (-0.2728897E-03)
number of electron 639.9999998 magnetization
augmentation part 48.6864439 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5007
1.0326 1.9687
free energy = -0.100057144757E+04 energy without entropy= -0.100057144757E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 59( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2104488E-03 (-0.1932907E-03)
number of electron 639.9999998 magnetization
augmentation part 48.6868097 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3964
2.2667 0.9612 0.9612
free energy = -0.100057123712E+04 energy without entropy= -0.100057123712E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 59( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1995027E-04 (-0.3581884E-04)
number of electron 639.9999998 magnetization
augmentation part 48.6867682 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3820
2.4983 0.8114 1.1091 1.1091
free energy = -0.100057125707E+04 energy without entropy= -0.100057125707E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 59( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.7906259E-05 (-0.6809123E-05)
number of electron 639.9999998 magnetization
augmentation part 48.6867682 magnetization
free energy = -0.100057126498E+04 energy without entropy= -0.100057126498E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.5044 2 -99.5044 3 -98.7432 4 -98.7432 5 -98.2302
6 -98.2302 7 -98.4371 8 -98.4371 9 -78.5914 10 -78.5914
11 -78.8808 12 -78.8808 13 -79.1204 14 -79.1204 15 -79.2208
16 -79.2208 17 -79.4425 18 -79.4425 19 -78.3665 20 -78.3665
21 -79.3002 22 -79.3002 23 -79.8771 24 -79.8771 25 -79.2133
26 -79.2133 27 -80.0479 28 -80.0479 29 -79.9648 30 -79.9648
31 -77.8891 32 -77.8891 33 -79.7529 34 -79.7529 35 -78.0286
36 -78.0286 37 -78.0514 38 -78.0514 39 -77.5229 40 -77.5229
41 -78.3016 42 -78.3016 43 -78.4927 44 -78.4927 45 -78.1258
46 -78.1258 47 -78.0451 48 -78.0451 49 -78.5529 50 -78.5529
51 -78.0242 52 -78.0242 53 -78.0902 54 -78.0902 55 -78.8431
56 -78.8431 57 -78.2357 58 -78.2357 59 -78.8782 60 -78.8782
61 -78.7799 62 -78.7799 63 -78.5849 64 -78.5849 65 -78.5333
66 -78.5333 67 -78.8334 68 -78.8334 69 -79.0586 70 -79.0586
71 -78.3878 72 -78.3878 73 -78.8150 74 -78.8150 75 -78.4536
76 -78.4536 77 -78.7877 78 -78.7877 79 -77.3574 80 -77.3574
81 -78.6289 82 -78.6289 83 -79.4947 84 -79.4947 85 -77.6531
86 -77.6531 87 -78.9504 88 -78.9504 89 -43.4576 90 -43.4576
91 -42.0633 92 -42.0633 93 -42.4787 94 -42.4787 95 -41.6271
96 -41.6271 97 -42.3567 98 -42.3567 99 -43.3966 100 -43.3966
101 -43.1804 102 -43.1804 103 -43.8576 104 -43.8576 105 -42.4292
106 -42.4292 107 -42.7736 108 -42.7736 109 -41.7248 110 -41.7248
111 -43.4002 112 -43.4002 113 -43.0244 114 -43.0244 115 -43.2069
116 -43.2069 117 -43.1197 118 -43.1197 119 -42.0526 120 -42.0526
121 -42.3975 122 -42.3975 123 -41.4740 124 -41.4740 125 -42.5493
126 -42.5493 127 -41.7524 128 -41.7524 129 -41.8648 130 -41.8648
131 -41.9660 132 -41.9660 133 -42.9070 134 -42.9070 135 -42.1877
136 -42.1877 137 -41.6933 138 -41.6933 139 -41.7904 140 -41.7904
141 -41.7083 142 -41.7083 143 -41.7912 144 -41.7912 145 -41.8576
146 -41.8576 147 -41.9774 148 -41.9774 149 -43.4578 150 -43.4578
151 -42.4226 152 -42.4226 153 -42.5591 154 -42.5591 155 -42.3734
156 -42.3734 157 -41.9091 158 -41.9091 159 -41.4241 160 -41.4241
161 -41.2978 162 -41.2978 163 -42.6214 164 -42.6214 165 -41.3940
166 -41.3940 167 -42.0250 168 -42.0250 169 -43.1829 170 -43.1829
171 -41.4732 172 -41.4732 173 -42.5597 174 -42.5597 175 -41.4760
176 -41.4760 177 -41.9286 178 -41.9286 179 -42.7746 180 -42.7746
181 -42.2029 182 -42.2029 183 -42.9685 184 -42.9685 185 -42.9322
186 -42.9322 187 -44.8766 188 -44.8766 189 -42.7565 190 -42.7565
191 -42.4051 192 -42.4051
E-fermi : -3.7882 XC(G=0): -3.5611 alpha+bet : -2.5444
Fermi energy: -3.7881800199
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.8524 2.00000
2 -27.8524 2.00000
3 -27.1166 2.00000
4 -27.1166 2.00000
5 -26.7970 2.00000
6 -26.7970 2.00000
7 -26.6465 2.00000
8 -26.6465 2.00000
9 -24.7816 2.00000
10 -24.7816 2.00000
11 -24.5537 2.00000
12 -24.5536 2.00000
13 -24.4151 2.00000
14 -24.4151 2.00000
15 -24.2557 2.00000
16 -24.2557 2.00000
17 -24.1823 2.00000
18 -24.1819 2.00000
19 -24.0873 2.00000
20 -24.0873 2.00000
21 -23.9819 2.00000
22 -23.9819 2.00000
23 -23.8822 2.00000
24 -23.8811 2.00000
25 -23.8273 2.00000
26 -23.8272 2.00000
27 -23.7042 2.00000
28 -23.7033 2.00000
29 -23.6212 2.00000
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31 -23.5246 2.00000
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35 -23.4951 2.00000
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43 -23.3335 2.00000
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45 -23.3202 2.00000
46 -23.3056 2.00000
47 -23.2613 2.00000
48 -23.2590 2.00000
49 -23.1993 2.00000
50 -23.1967 2.00000
51 -23.1467 2.00000
52 -23.1461 2.00000
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55 -22.9979 2.00000
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93 -12.3894 2.00000
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100 -11.9039 2.00000
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104 -11.7929 2.00000
105 -11.7530 2.00000
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107 -11.6729 2.00000
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110 -11.5853 2.00000
111 -11.5549 2.00000
112 -11.5316 2.00000
113 -11.4897 2.00000
114 -11.4889 2.00000
115 -11.4101 2.00000
116 -11.4073 2.00000
117 -11.3753 2.00000
118 -11.3649 2.00000
119 -11.3102 2.00000
120 -11.2982 2.00000
121 -11.2436 2.00000
122 -11.2388 2.00000
123 -11.1391 2.00000
124 -11.1332 2.00000
125 -11.0940 2.00000
126 -11.0922 2.00000
127 -10.9949 2.00000
128 -10.9847 2.00000
129 -10.9075 2.00000
130 -10.8916 2.00000
131 -10.8437 2.00000
132 -10.8381 2.00000
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135 -10.6588 2.00000
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137 -10.5333 2.00000
138 -10.5146 2.00000
139 -10.4871 2.00000
140 -10.4869 2.00000
141 -10.3720 2.00000
142 -10.3320 2.00000
143 -10.2814 2.00000
144 -10.2695 2.00000
145 -9.9977 2.00000
146 -9.9613 2.00000
147 -9.9534 2.00000
148 -9.9375 2.00000
149 -9.9066 2.00000
150 -9.9015 2.00000
151 -9.8526 2.00000
152 -9.8497 2.00000
153 -9.7911 2.00000
154 -9.7732 2.00000
155 -9.7391 2.00000
156 -9.7064 2.00000
157 -9.6645 2.00000
158 -9.6026 2.00000
159 -9.5583 2.00000
160 -9.5124 2.00000
161 -9.4304 2.00000
162 -9.4302 2.00000
163 -9.3839 2.00000
164 -9.3729 2.00000
165 -9.3677 2.00000
166 -9.3619 2.00000
167 -9.2663 2.00000
168 -9.2569 2.00000
169 -9.2121 2.00000
170 -9.1910 2.00000
171 -9.0612 2.00000
172 -9.0403 2.00000
173 -8.8859 2.00000
174 -8.8841 2.00000
175 -8.8690 2.00000
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184 -8.4780 2.00000
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191 -8.1793 2.00000
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206 -7.6195 2.00000
207 -7.3834 2.00000
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211 -7.1890 2.00000
212 -7.1784 2.00000
213 -7.1464 2.00000
214 -7.1416 2.00000
215 -7.0882 2.00000
216 -7.0678 2.00000
217 -7.0020 2.00000
218 -6.9940 2.00000
219 -6.9708 2.00000
220 -6.9593 2.00000
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230 -6.6595 2.00000
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239 -6.5041 2.00000
240 -6.4897 2.00000
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250 -6.2792 2.00000
251 -6.2610 2.00000
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253 -6.2136 2.00000
254 -6.2084 2.00000
255 -6.1780 2.00000
256 -6.1720 2.00000
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258 -6.1597 2.00000
259 -6.1419 2.00000
260 -6.1386 2.00000
261 -6.0914 2.00000
262 -6.0829 2.00000
263 -6.0269 2.00000
264 -6.0126 2.00000
265 -6.0052 2.00000
266 -6.0037 2.00000
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276 -5.7592 2.00000
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283 -5.5451 2.00000
284 -5.5405 2.00000
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286 -5.4627 2.00000
287 -5.4421 2.00000
288 -5.4335 2.00000
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310 -4.4265 2.00000
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320 -4.0307 2.00000
321 -0.2302 0.00000
322 -0.1060 0.00000
323 0.2540 0.00000
324 0.5830 0.00000
325 0.8808 0.00000
326 1.0261 0.00000
327 1.0272 0.00000
328 1.2181 0.00000
329 1.4902 0.00000
330 1.5010 0.00000
331 1.6504 0.00000
332 1.7213 0.00000
333 1.7618 0.00000
334 1.8278 0.00000
335 1.9761 0.00000
336 2.1248 0.00000
337 2.1835 0.00000
338 2.3006 0.00000
339 2.3158 0.00000
340 2.3744 0.00000
341 2.3993 0.00000
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343 2.5426 0.00000
344 2.5696 0.00000
345 2.6165 0.00000
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347 2.6867 0.00000
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349 2.7913 0.00000
350 2.8235 0.00000
351 2.8255 0.00000
352 2.9057 0.00000
353 2.9592 0.00000
354 2.9759 0.00000
355 3.0407 0.00000
356 3.0903 0.00000
357 3.1621 0.00000
358 3.1714 0.00000
359 3.2093 0.00000
360 3.2324 0.00000
361 3.2920 0.00000
362 3.3602 0.00000
363 3.4020 0.00000
364 3.4266 0.00000
365 3.4389 0.00000
366 3.4611 0.00000
367 3.5265 0.00000
368 3.5381 0.00000
369 3.5389 0.00000
370 3.6107 0.00000
371 3.6177 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
43.577 50.052 0.007 -0.016 0.001 0.010 -0.021 0.001
50.052 57.492 0.008 -0.018 0.001 0.011 -0.024 0.001
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102490
Edisp (eV): -9.67789
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 137840.77269140128.78591************ -0.00000 0.00000 -212.63591
Hartree148257.49475149217.40017************ -0.00000 -0.00000 39.52299
E(xc) -2946.20616 -2937.46018 -2943.06470 -0.00000 0.00000 -1.01581
Local ************************281129.15579 -0.00000 -0.00000 98.57399
n-local -1694.85216 -1693.82143 -1692.64293 0.00000 -0.00000 -5.82431
augment 436.67953 411.23659 427.11856 -0.00000 -0.00000 5.01826
Kinetic 12443.16874 12064.74866 12296.30671 -0.00000 0.00000 75.97951
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.39028 -12.66939 -10.21108 -0.00000 0.00000 -0.21591
-------------------------------------------------------------------------------------
Total -5.84966 -3.08516 -2.29232 0.00000 0.00000 -0.59718
in kB -2.04751 -1.07988 -0.80236 0.00000 0.00000 -0.20903
external pressure = -1.31 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.566E+02 -.765E+01 -.547E+03 -.585E+02 0.671E+01 0.552E+03 0.177E+01 0.933E+00 -.491E+01 -.329E-03 0.125E-03 -.637E-02
0.566E+02 0.765E+01 -.547E+03 -.585E+02 -.671E+01 0.552E+03 0.177E+01 -.933E+00 -.491E+01 -.329E-03 -.125E-03 -.637E-02
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0.107E+02 -.202E+03 0.883E+03 -.158E+02 0.237E+03 -.908E+03 0.507E+01 -.348E+02 0.251E+02 -.373E-02 -.109E-02 -.552E-02
0.704E+02 -.145E+02 0.827E+03 -.108E+03 0.464E+01 -.825E+03 0.375E+02 0.972E+01 -.132E+01 -.223E-02 -.546E-02 -.435E-02
0.704E+02 0.145E+02 0.827E+03 -.108E+03 -.464E+01 -.825E+03 0.375E+02 -.972E+01 -.132E+01 -.223E-02 0.546E-02 -.435E-02
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-----------------------------------------------------------------------------------------------
0.799E+02 0.516E-10 0.219E+02 0.797E-12 -.627E-13 -.625E-12 -.799E+02 0.000E+00 -.217E+02 0.161E-01 0.811E-12 -.221E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.06675 5.00763 4.06068 -0.009521 0.079204 0.076908
21.86720 2.20284 4.06068 -0.009521 -0.079204 0.076908
1.34081 1.38306 4.37358 -0.019615 -0.091322 0.036764
15.14126 5.82741 4.37358 -0.019615 0.091322 0.036764
10.96752 1.36149 8.54456 -0.206367 -0.004622 -0.002498
24.76797 5.84898 8.54456 -0.206367 0.004622 -0.002498
3.82523 4.98942 8.57468 0.013779 -0.087713 0.097507
17.62568 2.22105 8.57468 0.013779 0.087713 0.097507
2.05358 2.50622 5.08477 0.086359 0.155568 0.044892
15.85403 4.70425 5.08477 0.086359 -0.155568 0.044892
7.19120 5.06718 5.23951 0.200328 0.011164 -0.253369
20.99165 2.14329 5.23951 0.200328 -0.011164 -0.253369
9.49786 5.20653 4.33061 -0.000045 -0.017586 -0.060183
23.29831 2.00394 4.33061 -0.000045 0.017586 -0.060183
7.84251 3.73989 3.28436 0.041452 0.049332 0.212249
21.64296 3.47058 3.28436 0.041452 -0.049332 0.212249
26.20320 6.92113 3.16841 -0.128093 -0.169909 -0.034996
12.40275 0.28934 3.16841 -0.128093 0.169909 -0.034996
0.97582 3.32081 7.51346 -0.024265 -0.030705 -0.204741
14.77627 3.88966 7.51346 -0.024265 0.030705 -0.204741
26.82469 4.13081 3.31872 0.010729 0.208463 -0.085339
13.02424 3.07966 3.31872 0.010729 -0.208463 -0.085339
10.38466 2.44695 2.81461 -0.157291 0.043729 0.011037
24.18511 4.76352 2.81461 -0.157291 -0.043729 0.011037
4.68498 2.70892 5.99921 0.082418 -0.068059 -0.085526
18.48543 4.50155 5.99921 0.082418 0.068059 -0.085526
5.09700 3.27030 3.46547 -0.237120 0.052206 -0.215986
18.89745 3.94017 3.46547 -0.237120 -0.052206 -0.215986
2.20193 5.07113 4.11989 0.056635 0.040383 0.087987
16.00238 2.13934 4.11989 0.056635 -0.040383 0.087987
4.54208 6.01808 9.33706 0.050245 0.059322 -0.002777
18.34253 1.19239 9.33706 0.050245 -0.059322 -0.002777
7.68120 6.20586 3.10876 -0.230952 -0.214244 0.227054
21.48165 1.00461 3.10876 -0.230952 0.214244 0.227054
10.12858 2.43658 7.92087 0.005811 0.024076 0.016276
23.92903 4.77389 7.92087 0.005811 -0.024076 0.016276
1.88550 1.13915 3.04744 0.074587 0.006139 -0.157085
15.68595 6.07132 3.04744 0.074587 -0.006139 -0.157085
10.69559 1.15223 9.95273 -0.059882 -0.068479 0.119321
24.49604 6.05824 9.95273 -0.059882 0.068479 0.119321
4.40151 4.91641 7.16584 0.026130 0.067410 -0.024091
18.20196 2.29406 7.16584 0.026130 -0.067410 -0.024091
27.47885 1.76356 4.33512 -0.046741 0.025486 -0.061552
13.67840 5.44691 4.33512 -0.046741 -0.025486 -0.061552
12.42698 1.78618 8.36734 0.103193 0.004179 -0.069768
26.22743 5.42429 8.36734 0.103193 -0.004179 -0.069768
2.37310 5.34158 8.46997 -0.014954 -0.019555 0.038094
16.17355 1.86889 8.46997 -0.014954 0.019555 0.038094
1.45955 0.13839 5.22664 0.035548 0.037494 0.010417
15.26000 7.07208 5.22664 0.035548 -0.037494 0.010417
10.75417 0.10574 7.73834 0.025683 0.002029 -0.028451
24.55462 7.10473 7.73834 0.025683 -0.002029 -0.028451
3.93382 3.62966 9.17549 -0.030429 0.110649 -0.003995
17.73427 3.58081 9.17549 -0.030429 -0.110649 -0.003995
11.14744 3.42235 5.60190 -0.103836 0.106715 -0.135436
24.94789 3.78812 5.60190 -0.103836 -0.106715 -0.135436
1.86011 0.63817 7.92922 -0.058576 -0.005380 -0.151543
15.66056 6.57230 7.92922 -0.058576 0.005380 -0.151543
10.29086 0.57037 5.13980 -0.015722 -0.008806 -0.128327
24.09131 6.64010 5.13980 -0.015722 0.008806 -0.128327
12.73307 4.13590 9.59029 0.022711 0.091213 0.062401
26.53352 3.07457 9.59029 0.022711 -0.091213 0.062401
26.96320 5.72663 5.82899 0.043779 0.032246 -0.032573
13.16275 1.48384 5.82899 0.043779 -0.032246 -0.032573
12.94029 5.92633 7.21576 -0.038398 -0.040198 0.024847
26.74074 1.28414 7.21576 -0.038398 0.040198 0.024847
1.76942 2.49109 10.24440 0.019856 -0.044311 0.019913
15.56987 4.71938 10.24440 0.019856 0.044311 0.019913
5.20712 6.32049 3.18721 0.038017 -0.050976 -0.195416
19.00757 0.88998 3.18721 0.038017 0.050976 -0.195416
7.37534 6.65256 9.98652 -0.192256 -0.250973 -0.113732
21.17579 0.55791 9.98652 -0.192256 0.250973 -0.113732
7.52562 2.78601 7.08735 0.124248 -0.180880 0.142208
21.32607 4.42446 7.08735 0.124248 0.180880 0.142208
7.45504 7.17323 7.40868 -0.026881 0.085355 -0.019591
21.25549 0.03724 7.40868 -0.026881 -0.085355 -0.019591
4.79307 7.16299 5.83759 0.078204 0.030702 0.201402
18.59352 0.04748 5.83759 0.078204 -0.030702 0.201402
7.01502 3.41952 10.40749 -0.245465 -0.317013 0.286107
20.81547 3.79095 10.40749 -0.245465 0.317013 0.286107
5.22747 1.37437 8.52421 0.050665 -0.100809 0.035192
19.02792 5.83610 8.52421 0.050665 0.100809 0.035192
6.90698 1.35478 4.63871 0.189307 0.071399 0.034024
20.70743 5.85569 4.63871 0.189307 -0.071399 0.034024
9.20057 4.94106 8.20453 -0.102285 -0.028181 0.056796
23.00102 2.26941 8.20453 -0.102285 0.028181 0.056796
13.45061 6.97544 9.91082 0.078211 -0.113999 0.068407
27.25106 0.23503 9.91082 0.078211 0.113999 0.068407
26.95504 6.62836 2.62549 0.049316 -0.033232 -0.024545
13.15459 0.58211 2.62549 0.049316 0.033232 -0.024545
1.37132 3.03734 6.65287 -0.055132 0.059191 0.100603
15.17177 4.17313 6.65287 -0.055132 -0.059191 0.100603
26.54779 0.53024 3.62733 0.113180 0.108864 0.035632
12.74734 6.68023 3.62733 0.113180 -0.108864 0.035632
1.48165 4.12009 7.82814 0.032045 0.086575 0.068371
15.28210 3.09038 7.82814 0.032045 -0.086575 0.068371
27.17432 3.30670 3.76025 -0.049433 -0.241561 0.100226
13.37387 3.90377 3.76025 -0.049433 0.241561 0.100226
26.33653 3.80105 2.54753 -0.071581 -0.029575 -0.089748
12.53608 3.40942 2.54753 -0.071581 0.029575 -0.089748
9.58804 3.01400 2.97638 0.058315 -0.148788 -0.025691
23.38849 4.19647 2.97638 0.058315 0.148788 -0.025691
23.86288 5.52504 2.30340 0.005904 0.029375 0.014657
10.06243 1.68543 2.30340 0.005904 -0.029375 0.014657
26.65923 1.82944 6.41281 -0.035498 0.052996 -0.023243
12.85878 5.38103 6.41281 -0.035498 -0.052996 -0.023243
3.78912 2.30199 5.93866 -0.015059 0.039275 0.003953
17.58957 4.90848 5.93866 -0.015059 -0.039275 0.003953
4.57198 3.60586 6.51353 0.021915 -0.160793 -0.042986
18.37243 3.60461 6.51353 0.021915 0.160793 -0.042986
6.07133 3.38960 3.33516 0.179208 0.028602 -0.177286
19.87178 3.82087 3.33516 0.179208 -0.028602 -0.177286
5.00486 2.79972 4.34714 0.021405 0.035938 0.279827
18.80531 4.41075 4.34714 0.021405 -0.035938 0.279827
1.83778 4.24977 4.54127 -0.092187 -0.007434 0.060960
15.63823 2.96070 4.54127 -0.092187 0.007434 0.060960
7.42412 2.14891 4.36928 0.015288 -0.152555 0.118598
21.22457 5.06156 4.36928 0.015288 0.152555 0.118598
10.77306 3.16351 6.48778 -0.062884 -0.035577 0.135187
24.57351 4.04696 6.48778 -0.062884 0.035577 0.135187
10.52467 4.08103 5.20781 0.033985 -0.034886 0.106551
24.32512 3.12944 5.20781 0.033985 0.034886 0.106551
2.05066 6.91241 8.22512 0.038265 -0.005455 0.080948
15.85111 0.29806 8.22512 0.038265 0.005455 0.080948
10.10074 6.90067 4.74284 -0.043019 -0.006521 0.051832
23.90119 0.30980 4.74284 -0.043019 0.006521 0.051832
12.63651 3.26220 9.10433 -0.016687 -0.035963 -0.020913
26.43696 3.94827 9.10433 -0.016687 0.035963 -0.020913
1.72842 0.53411 6.95280 0.051766 0.002646 0.110654
15.52887 6.67636 6.95280 0.051766 -0.002646 0.110654
10.33984 0.41423 6.12653 0.025883 -0.050518 0.153978
24.14029 6.79624 6.12653 0.025883 0.050518 0.153978
12.68799 3.91454 10.53460 0.046764 -0.014093 -0.050176
26.48844 3.29593 10.53460 0.046764 0.014093 -0.050176
-0.07400 6.53387 5.79877 0.018818 -0.084146 -0.042727
13.72645 0.67660 5.79877 0.018818 0.084146 -0.042727
12.06228 6.36929 7.39335 0.032219 0.050231 0.010744
25.86273 0.84118 7.39335 0.032219 -0.050231 0.010744
2.56739 2.97597 9.86869 -0.072589 -0.044921 0.038204
16.36784 4.23450 9.86869 -0.072589 0.044921 0.038204
12.95643 1.65625 6.79371 -0.016078 0.006468 0.006609
26.75688 5.55422 6.79371 -0.016078 -0.006468 0.006609
6.57190 6.23474 3.06098 -0.085934 0.115123 0.044322
20.37235 0.97573 3.06098 -0.085934 -0.115123 0.044322
6.51554 6.17228 10.04971 0.169436 0.108973 0.023718
20.31599 1.03819 10.04971 0.169436 -0.108973 0.023718
8.41712 2.52777 7.45226 -0.122128 0.066288 -0.069910
22.21757 4.68270 7.45226 -0.122128 -0.066288 -0.069910
4.88430 -0.09342 2.74055 -0.058247 0.191248 -0.014402
18.68475 0.09342 2.74055 -0.058247 -0.191248 -0.014402
7.30385 0.21755 10.56385 0.006213 0.127746 0.073103
21.10430 6.99292 10.56385 0.006213 -0.127746 0.073103
7.59568 3.71926 6.81673 -0.042592 0.072952 0.004591
21.39613 3.49121 6.81673 -0.042592 -0.072952 0.004591
7.68931 6.33852 6.97018 0.030690 -0.094034 -0.053871
21.48976 0.87195 6.97018 0.030690 0.094034 -0.053871
4.65190 6.31705 6.36196 0.039763 0.032587 0.046458
18.45235 0.89342 6.36196 0.039763 -0.032587 0.046458
6.49151 2.65108 10.10347 0.089159 0.292652 -0.130933
20.29196 4.55939 10.10347 0.089159 -0.292652 -0.130933
7.48637 6.99692 8.40512 -0.065557 -0.002722 0.019158
21.28682 0.21355 8.40512 -0.065557 0.002722 0.019158
5.10086 6.90427 4.94115 0.021615 -0.025241 -0.165204
18.90131 0.30620 4.94115 0.021615 0.025241 -0.165204
7.50653 3.71425 9.62633 0.217477 0.107828 -0.269917
21.30698 3.49622 9.62633 0.217477 -0.107828 -0.269917
4.75193 0.55417 8.81030 0.101043 0.014083 0.052336
18.55238 6.65630 8.81030 0.101043 -0.014083 0.052336
7.39656 0.58366 4.28188 -0.003415 0.012146 -0.011370
21.19701 6.62681 4.28188 -0.003415 -0.012146 -0.011370
9.78551 4.22940 8.53876 -0.075375 0.011503 -0.164136
23.58596 2.98107 8.53876 -0.075375 -0.011503 -0.164136
1.86386 5.92526 4.56011 -0.077539 -0.023282 0.019023
15.66431 1.28521 4.56011 -0.077539 0.023282 0.019023
9.60216 5.78642 8.48515 0.029520 0.013009 -0.084482
23.40261 1.42405 8.48515 0.029520 -0.013009 -0.084482
4.68213 2.17845 8.72785 -0.096487 0.030196 0.022204
18.48258 5.03202 8.72785 -0.096487 -0.030196 0.022204
12.57425 6.88885 10.33373 0.011856 -0.004290 -0.010797
26.37470 0.32162 10.33373 0.011856 0.004290 -0.010797
13.33114 0.58505 9.36322 -0.022311 0.064726 -0.050205
27.13159 6.62542 9.36322 -0.022311 -0.064726 -0.050205
15.92255 5.33574 10.90694 -0.055887 0.011804 -0.052886
2.12210 1.87473 10.90694 -0.055887 -0.011804 -0.052886
11.74127 1.84703 4.43745 0.018749 0.036488 -0.044069
25.54172 5.36344 4.43745 0.018749 -0.036488 -0.044069
4.02918 4.89304 3.60446 0.237457 0.032045 0.080256
17.82963 2.31743 3.60446 0.237457 -0.032045 0.080256
6.13801 1.32080 6.68876 0.032108 0.022504 -0.068841
19.93846 5.88967 6.68876 0.032108 -0.022504 -0.068841
14.20565 5.38033 8.78007 -0.022941 -0.010822 -0.017192
0.40520 1.83014 8.78007 -0.022941 0.010822 -0.017192
-----------------------------------------------------------------------------------
total drift: 0.002729 0.000000 0.002067
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1010.2491563832 eV
energy without entropy= -1010.2491563832 energy(sigma->0) = -1010.24915638
d Force = 0.7237677E-02[-0.180E-03, 0.147E-01] d Energy = 0.7249326E-02-0.116E-04
d Force =-0.2544631E+02[-0.253E+02,-0.256E+02] d Ewald =-0.2544632E+02 0.160E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 60( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.5873038E-02 (-0.4386691E+01)
number of electron 639.9999985 magnetization
augmentation part 48.6732310 magnetization
free energy = -0.100056538403E+04 energy without entropy= -0.100056538403E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 60( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.7828345E-01 (-0.8546906E-01)
number of electron 639.9999985 magnetization
augmentation part 48.6829933 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0247
1.0247
free energy = -0.100064366748E+04 energy without entropy= -0.100064366748E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 60( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.5726202E-02 (-0.1553779E-02)
number of electron 639.9999985 magnetization
augmentation part 48.6797843 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4939
1.0192 1.9687
free energy = -0.100063794128E+04 energy without entropy= -0.100063794128E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 60( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1136283E-02 (-0.1108318E-02)
number of electron 639.9999985 magnetization
augmentation part 48.6799407 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4075
2.2146 1.0039 1.0039
free energy = -0.100063680499E+04 energy without entropy= -0.100063680499E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 60( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1408301E-03 (-0.2032643E-03)
number of electron 639.9999985 magnetization
augmentation part 48.6802848 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3596
2.3900 1.1094 1.1094 0.8296
free energy = -0.100063694582E+04 energy without entropy= -0.100063694582E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 60( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1085844E-03 (-0.3335593E-04)
number of electron 639.9999985 magnetization
augmentation part 48.6797285 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3565
2.4231 1.0795 1.0795 1.1003 1.1003
free energy = -0.100063705441E+04 energy without entropy= -0.100063705441E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 60( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.9544718E-04 (-0.3805592E-05)
number of electron 639.9999985 magnetization
augmentation part 48.6800898 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4158
2.5715 1.8613 1.0499 1.0499 0.8787 1.0835
free energy = -0.100063714985E+04 energy without entropy= -0.100063714985E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 60( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1251559E-03 (-0.3323973E-05)
number of electron 639.9999985 magnetization
augmentation part 48.6801034 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3945
2.6409 1.9006 1.2448 0.9738 0.9738 1.0137 1.0137
free energy = -0.100063727501E+04 energy without entropy= -0.100063727501E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 60( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.7151658E-04 (-0.1238458E-05)
number of electron 639.9999985 magnetization
augmentation part 48.6800682 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3923
2.6862 2.1552 1.0759 1.0759 1.1943 1.1943 0.8781 0.8781
free energy = -0.100063734653E+04 energy without entropy= -0.100063734653E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 60( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.7223895E-04 (-0.4568940E-06)
number of electron 639.9999985 magnetization
augmentation part 48.6800927 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4978
3.1126 2.4826 1.6297 1.0286 1.0286 1.3897 0.8853 0.9615 0.9615
free energy = -0.100063741877E+04 energy without entropy= -0.100063741877E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 60( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.8649009E-04 (-0.7634223E-06)
number of electron 639.9999985 magnetization
augmentation part 48.6800977 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5917
4.0215 2.5754 1.8399 1.0717 1.0717 1.2076 1.2076 1.0684 0.9266 0.9266
free energy = -0.100063750526E+04 energy without entropy= -0.100063750526E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 60( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.4681358E-04 (-0.4093381E-06)
number of electron 639.9999985 magnetization
augmentation part 48.6800975 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5673
4.4712 2.5713 1.8726 1.3796 1.3796 1.0422 1.0422 0.9825 0.8878 0.8055
0.8055
free energy = -0.100063755207E+04 energy without entropy= -0.100063755207E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 60( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1609606E-04 (-0.2182328E-07)
number of electron 639.9999985 magnetization
augmentation part 48.6801138 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5402
4.6099 2.5595 1.9645 1.3814 1.3814 1.0496 1.0496 0.9161 0.9161 0.9364
0.9364 0.7819
free energy = -0.100063756817E+04 energy without entropy= -0.100063756817E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 60( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.8581104E-05 ( 0.9228208E-07)
number of electron 639.9999985 magnetization
augmentation part 48.6801138 magnetization
free energy = -0.100063757675E+04 energy without entropy= -0.100063757675E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.5200 2 -99.5200 3 -98.7373 4 -98.7373 5 -98.2569
6 -98.2569 7 -98.4488 8 -98.4488 9 -78.5499 10 -78.5499
11 -78.9014 12 -78.9014 13 -79.1362 14 -79.1362 15 -79.2424
16 -79.2424 17 -79.4346 18 -79.4346 19 -78.3577 20 -78.3577
21 -79.3023 22 -79.3023 23 -79.9035 24 -79.9035 25 -79.2738
26 -79.2738 27 -80.0324 28 -80.0324 29 -79.9422 30 -79.9422
31 -77.8848 32 -77.8848 33 -79.7551 34 -79.7551 35 -78.0979
36 -78.0979 37 -78.0165 38 -78.0165 39 -77.5327 40 -77.5327
41 -78.3316 42 -78.3316 43 -78.5224 44 -78.5224 45 -78.1206
46 -78.1206 47 -78.0312 48 -78.0312 49 -78.5736 50 -78.5736
51 -78.0586 52 -78.0586 53 -78.1279 54 -78.1279 55 -78.8693
56 -78.8693 57 -78.2492 58 -78.2492 59 -78.8619 60 -78.8619
61 -78.8002 62 -78.8002 63 -78.5807 64 -78.5807 65 -78.5524
66 -78.5524 67 -78.8607 68 -78.8607 69 -79.0904 70 -79.0904
71 -78.4014 72 -78.4014 73 -78.8672 74 -78.8672 75 -78.4701
76 -78.4701 77 -78.8094 78 -78.8094 79 -77.3637 80 -77.3637
81 -78.6580 82 -78.6580 83 -79.5229 84 -79.5229 85 -77.7172
86 -77.7172 87 -78.9635 88 -78.9635 89 -43.4099 90 -43.4099
91 -42.0909 92 -42.0909 93 -42.4076 94 -42.4076 95 -41.5903
96 -41.5903 97 -42.2865 98 -42.2865 99 -43.3707 100 -43.3707
101 -43.2405 102 -43.2405 103 -43.9163 104 -43.9163 105 -42.4198
106 -42.4198 107 -42.8435 108 -42.8435 109 -41.8158 110 -41.8158
111 -43.3386 112 -43.3386 113 -43.0218 114 -43.0218 115 -43.1652
116 -43.1652 117 -43.1692 118 -43.1692 119 -42.0486 120 -42.0486
121 -42.4358 122 -42.4358 123 -41.4769 124 -41.4769 125 -42.5313
126 -42.5313 127 -41.7555 128 -41.7555 129 -41.9046 130 -41.9046
131 -41.9072 132 -41.9072 133 -42.9532 134 -42.9532 135 -42.2196
136 -42.2196 137 -41.7123 138 -41.7123 139 -41.8122 140 -41.8122
141 -41.6880 142 -41.6880 143 -41.7765 144 -41.7765 145 -41.9194
146 -41.9194 147 -42.0938 148 -42.0938 149 -43.4197 150 -43.4197
151 -42.3722 152 -42.3722 153 -42.5631 154 -42.5631 155 -42.3660
156 -42.3660 157 -41.9655 158 -41.9655 159 -41.4939 160 -41.4939
161 -41.3054 162 -41.3054 163 -42.5711 164 -42.5711 165 -41.2927
166 -41.2927 167 -42.0756 168 -42.0756 169 -43.2091 170 -43.2091
171 -41.5488 172 -41.5488 173 -42.5902 174 -42.5902 175 -41.5380
176 -41.5380 177 -41.9192 178 -41.9192 179 -42.7771 180 -42.7771
181 -42.1875 182 -42.1875 183 -43.0452 184 -43.0452 185 -42.9316
186 -42.9316 187 -44.8681 188 -44.8681 189 -42.7880 190 -42.7880
191 -42.4071 192 -42.4071
E-fermi : -3.8064 XC(G=0): -3.5698 alpha+bet : -2.5444
Fermi energy: -3.8063848546
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.8803 2.00000
2 -27.8803 2.00000
3 -27.1048 2.00000
4 -27.1048 2.00000
5 -26.8175 2.00000
6 -26.8175 2.00000
7 -26.6740 2.00000
8 -26.6740 2.00000
9 -24.7646 2.00000
10 -24.7646 2.00000
11 -24.5972 2.00000
12 -24.5970 2.00000
13 -24.3968 2.00000
14 -24.3968 2.00000
15 -24.2700 2.00000
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19 -24.1048 2.00000
20 -24.1048 2.00000
21 -23.9434 2.00000
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25 -23.8675 2.00000
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35 -23.5124 2.00000
36 -23.5078 2.00000
37 -23.4768 2.00000
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43 -23.3454 2.00000
44 -23.3410 2.00000
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48 -23.2615 2.00000
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103 -11.8081 2.00000
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112 -11.5462 2.00000
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114 -11.5008 2.00000
115 -11.4314 2.00000
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119 -11.3058 2.00000
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149 -9.8971 2.00000
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209 -7.3108 2.00000
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212 -7.1854 2.00000
213 -7.1361 2.00000
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215 -7.0908 2.00000
216 -7.0668 2.00000
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247 -6.3232 2.00000
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249 -6.2964 2.00000
250 -6.2891 2.00000
251 -6.2779 2.00000
252 -6.2659 2.00000
253 -6.2419 2.00000
254 -6.2339 2.00000
255 -6.1944 2.00000
256 -6.1867 2.00000
257 -6.1685 2.00000
258 -6.1636 2.00000
259 -6.1550 2.00000
260 -6.1514 2.00000
261 -6.1127 2.00000
262 -6.1038 2.00000
263 -6.0436 2.00000
264 -6.0306 2.00000
265 -6.0192 2.00000
266 -6.0160 2.00000
267 -5.9444 2.00000
268 -5.9371 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
43.582 50.058 0.007 -0.016 0.001 0.009 -0.021 0.001
50.058 57.499 0.008 -0.018 0.001 0.011 -0.024 0.001
0.007 0.008 8.864 0.003 0.002 12.005 0.003 0.002
-0.016 -0.018 0.003 8.866 -0.002 0.003 12.007 -0.003
0.001 0.001 0.002 -0.002 8.872 0.002 -0.003 12.016
0.009 0.011 12.005 0.003 0.002 16.277 0.005 0.003
-0.021 -0.024 0.003 12.007 -0.003 0.005 16.281 -0.004
0.001 0.001 0.002 -0.003 12.016 0.003 -0.004 16.293
total augmentation occupancy for first ion, spin component: 1
56.389 -45.007 -0.673 1.243 0.559 0.472 -0.877 -0.321
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1.243 -0.977 0.783 9.646 -0.691 -0.472 -4.860 0.423
0.559 -0.460 0.517 -0.691 10.784 -0.316 0.423 -5.553
0.472 -0.379 -4.454 -0.472 -0.316 2.366 0.288 0.192
-0.877 0.703 -0.472 -4.860 0.423 0.288 2.615 -0.260
-0.321 0.258 -0.316 0.423 -5.553 0.192 -0.260 3.038
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102478
Edisp (eV): -9.69047
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 137870.41529140177.91491************ -0.00000 -0.00000 -205.23727
Hartree148273.80086149242.96576************ -0.00000 -0.00000 38.53929
E(xc) -2946.02509 -2937.29123 -2943.01808 -0.00000 0.00000 -0.98588
Local ************************281184.32211 -0.00000 0.00000 95.68773
n-local -1694.81099 -1692.82478 -1692.15020 -0.00000 -0.00000 -5.81077
augment 436.37445 411.06892 427.55822 0.00000 0.00000 4.81619
Kinetic 12439.12856 12060.81390 12301.99152 0.00000 -0.00000 73.47051
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.39076 -12.66370 -10.22881 -0.00000 0.00000 -0.19126
-------------------------------------------------------------------------------------
Total -6.38577 -3.07789 -3.69390 0.00000 0.00000 0.28853
in kB -2.23516 -1.07733 -1.29295 0.00000 0.00000 0.10099
external pressure = -1.54 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.369E+02 -.492E+01 0.572E+03 0.373E+02 0.242E+01 -.567E+03 -.290E+00 0.263E+01 -.523E+01 0.162E-06 -.664E-04 -.338E-03
-.369E+02 0.492E+01 0.572E+03 0.373E+02 -.242E+01 -.567E+03 -.290E+00 -.263E+01 -.523E+01 0.162E-06 0.664E-04 -.338E-03
-.302E+02 -.110E+02 0.560E+03 0.318E+02 0.101E+02 -.565E+03 -.137E+01 0.981E+00 0.455E+01 -.178E-03 -.170E-03 0.529E-03
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-----------------------------------------------------------------------------------------------
0.799E+02 0.270E-09 0.217E+02 -.868E-12 -.439E-12 -.151E-11 -.799E+02 0.000E+00 -.217E+02 -.237E-02 0.451E-12 -.154E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.06434 5.01017 4.05821 0.075086 0.141502 0.049222
21.86479 2.20030 4.05821 0.075086 -0.141502 0.049222
1.33695 1.38078 4.37514 0.257054 0.108444 -0.140387
15.13740 5.82969 4.37514 0.257054 -0.108444 -0.140387
10.96510 1.36134 8.54311 0.039676 -0.115052 0.206463
24.76555 5.84913 8.54311 0.039676 0.115052 0.206463
3.82787 4.98817 8.57179 -0.133057 0.138730 0.182434
17.62832 2.22230 8.57179 -0.133057 -0.138730 0.182434
2.04871 2.51101 5.08433 0.020333 0.043216 -0.002353
15.84916 4.69946 5.08433 0.020333 -0.043216 -0.002353
7.18740 5.06997 5.23338 0.125714 0.019279 -0.143606
20.98785 2.14050 5.23338 0.125714 -0.019279 -0.143606
9.49531 5.21307 4.33697 -0.095980 -0.062147 -0.125417
23.29576 1.99740 4.33697 -0.095980 0.062147 -0.125417
7.83995 3.74409 3.28311 0.094238 -0.043473 0.188895
21.64040 3.46638 3.28311 0.094238 0.043473 0.188895
26.20461 6.91273 3.16562 0.093868 0.021203 -0.019598
12.40416 0.29774 3.16562 0.093868 -0.021203 -0.019598
0.97336 3.32059 7.50967 -0.049497 0.103979 0.005650
14.77381 3.88988 7.50967 -0.049497 -0.103979 0.005650
26.81270 4.13089 3.31085 0.082913 -0.109242 -0.070111
13.01225 3.07958 3.31085 0.082913 0.109242 -0.070111
10.38122 2.43609 2.81705 -0.041123 0.131897 0.047927
24.18167 4.77438 2.81705 -0.041123 -0.131897 0.047927
4.68390 2.70546 5.99675 0.191468 -0.109911 -0.046175
18.48435 4.50501 5.99675 0.191468 0.109911 -0.046175
5.11074 3.28057 3.47648 -0.110518 0.006484 -0.216907
18.91119 3.92990 3.47648 -0.110518 -0.006484 -0.216907
2.20271 5.07581 4.13123 0.151444 -0.113594 -0.001921
16.00316 2.13466 4.13123 0.151444 0.113594 -0.001921
4.54096 6.01989 9.33629 0.041612 0.007238 -0.021285
18.34141 1.19058 9.33629 0.041612 -0.007238 -0.021285
7.67445 6.20048 3.10080 -0.272337 -0.140435 0.247783
21.47490 1.00999 3.10080 -0.272337 0.140435 0.247783
10.12804 2.43687 7.92967 -0.102660 0.152255 -0.061987
23.92849 4.77360 7.92967 -0.102660 -0.152255 -0.061987
1.88922 1.13742 3.04793 -0.021517 0.020728 0.001081
15.68967 6.07305 3.04793 -0.021517 -0.020728 0.001081
10.69994 1.14073 9.95322 -0.046668 -0.027600 -0.001474
24.50039 6.06974 9.95322 -0.046668 0.027600 -0.001474
4.40602 4.91654 7.16769 0.055413 0.029167 -0.123300
18.20647 2.29393 7.16769 0.055413 -0.029167 -0.123300
27.47735 1.76113 4.33257 -0.158863 0.040521 -0.096104
13.67690 5.44934 4.33257 -0.158863 -0.040521 -0.096104
12.42738 1.78820 8.36257 0.010069 -0.010885 -0.025394
26.22783 5.42227 8.36257 0.010069 0.010885 -0.025394
2.37287 5.34182 8.46775 0.074822 -0.043742 0.021934
16.17332 1.86865 8.46775 0.074822 0.043742 0.021934
1.45842 0.14121 5.22795 0.023074 -0.032670 0.078758
15.25887 7.06926 5.22795 0.023074 0.032670 0.078758
10.75462 0.10888 7.73321 -0.010189 -0.042090 -0.071219
24.55507 7.10159 7.73321 -0.010189 0.042090 -0.071219
3.93303 3.63222 9.17420 -0.002119 -0.035868 0.048660
17.73348 3.57825 9.17420 -0.002119 0.035868 0.048660
11.14626 3.42229 5.60228 -0.153458 0.029282 0.074280
24.94671 3.78818 5.60228 -0.153458 -0.029282 0.074280
1.85977 0.64231 7.93184 -0.030961 -0.026258 -0.039331
15.66022 6.56816 7.93184 -0.030961 0.026258 -0.039331
10.29097 0.56760 5.13446 -0.012515 -0.051502 0.081863
24.09142 6.64287 5.13446 -0.012515 0.051502 0.081863
12.72997 4.13811 9.59085 0.019449 0.071161 -0.077334
26.53042 3.07236 9.59085 0.019449 -0.071161 -0.077334
26.96507 5.72442 5.82751 -0.038179 -0.069198 -0.019177
13.16462 1.48605 5.82751 -0.038179 0.069198 -0.019177
12.94474 5.92592 7.21141 -0.106584 -0.083866 -0.044561
26.74519 1.28455 7.21141 -0.106584 0.083866 -0.044561
1.76511 2.48883 10.24775 -0.006979 0.146580 -0.160522
15.56556 4.72164 10.24775 -0.006979 -0.146580 -0.160522
5.19621 6.32728 3.19186 0.101666 0.204911 -0.319509
18.99666 0.88319 3.19186 0.101666 -0.204911 -0.319509
7.37566 6.64688 9.98815 -0.047193 0.002725 -0.016610
21.17611 0.56359 9.98815 -0.047193 -0.002725 -0.016610
7.52742 2.78408 7.08508 -0.035900 0.066764 0.016573
21.32787 4.42639 7.08508 -0.035900 -0.066764 0.016573
7.45586 7.17168 7.40974 0.004924 0.009379 -0.037476
21.25631 0.03879 7.40974 0.004924 -0.009379 -0.037476
4.80522 7.16096 5.83692 0.141948 0.029459 -0.053654
18.60567 0.04951 5.83692 0.141948 -0.029459 -0.053654
7.01840 3.40337 10.41598 0.148415 0.056708 -0.001403
20.81885 3.80710 10.41598 0.148415 -0.056708 -0.001403
5.23367 1.37085 8.53238 -0.004631 0.186699 0.009155
19.03412 5.83962 8.53238 -0.004631 -0.186699 0.009155
6.91989 1.35186 4.64584 0.140359 0.019329 0.036679
20.72034 5.85861 4.64584 0.140359 -0.019329 0.036679
9.18473 4.94111 8.19138 -0.139867 0.002070 0.023816
22.98518 2.26936 8.19138 -0.139867 -0.002070 0.023816
13.44890 6.96890 9.90862 0.051380 0.023999 0.008188
27.24935 0.24157 9.90862 0.051380 -0.023999 0.008188
26.96462 6.61772 2.62950 -0.071168 0.004298 0.048805
13.16417 0.59275 2.62950 -0.071168 -0.004298 0.048805
1.36704 3.04010 6.65172 0.014526 0.005242 -0.049477
15.16749 4.17037 6.65172 0.014526 -0.005242 -0.049477
26.55030 0.52935 3.62501 0.028268 -0.080703 -0.063007
12.74985 6.68112 3.62501 0.028268 0.080703 -0.063007
1.47994 4.12158 7.82722 -0.009602 0.018187 0.032405
15.28039 3.08889 7.82722 -0.009602 -0.018187 0.032405
27.17067 3.30013 3.74966 -0.137533 -0.023149 0.005641
13.37022 3.91034 3.74966 -0.137533 0.023149 0.005641
26.32120 3.79708 2.54039 -0.015453 0.028229 -0.000883
12.52075 3.41339 2.54039 -0.015453 -0.028229 -0.000883
9.59232 3.01390 2.96245 -0.017673 -0.125038 0.001238
23.39277 4.19657 2.96245 -0.017673 0.125038 0.001238
23.86216 5.53905 2.31467 -0.057866 0.134032 -0.062754
10.06171 1.67142 2.31467 -0.057866 -0.134032 -0.062754
26.65282 1.84281 6.41575 -0.022447 -0.012990 0.067924
12.85237 5.36766 6.41575 -0.022447 0.012990 0.067924
3.79323 2.29154 5.94587 -0.112313 0.016177 -0.017894
17.59368 4.91893 5.94587 -0.112313 -0.016177 -0.017894
4.57221 3.59746 6.51225 0.009643 -0.101555 -0.021625
18.37266 3.61301 6.51225 0.009643 0.101555 -0.021625
6.08924 3.39970 3.34734 0.050525 0.010277 -0.164585
19.88969 3.81077 3.34734 0.050525 -0.010277 -0.164585
5.01463 2.79539 4.35052 0.024279 0.074965 0.231145
18.81508 4.41508 4.35052 0.024279 -0.074965 0.231145
1.83018 4.25250 4.54417 -0.066598 0.037402 0.053589
15.63063 2.95797 4.54417 -0.066598 -0.037402 0.053589
7.43428 2.14611 4.37827 0.057230 -0.105872 0.094193
21.23473 5.06436 4.37827 0.057230 0.105872 0.094193
10.77678 3.16206 6.49449 0.010881 -0.010379 -0.026218
24.57723 4.04841 6.49449 0.010881 0.010379 -0.026218
10.51703 4.07920 5.21911 0.015375 0.004446 0.050573
24.31748 3.13127 5.21911 0.015375 -0.004446 0.050573
2.05563 6.91872 8.23311 0.027187 0.004094 0.057813
15.85608 0.29175 8.23311 0.027187 -0.004094 0.057813
10.09998 6.89379 4.74598 -0.040483 0.011272 0.027564
23.90043 0.31668 4.74598 -0.040483 -0.011272 0.027564
12.63169 3.26520 9.10125 -0.009872 -0.015738 -0.001593
26.43214 3.94527 9.10125 -0.009872 0.015738 -0.001593
1.72586 0.53298 6.95876 0.036732 -0.000830 0.022201
15.52631 6.67749 6.95876 0.036732 0.000830 0.022201
10.33786 0.41306 6.12689 0.036276 -0.001995 -0.025363
24.13831 6.79741 6.12689 0.036276 0.001995 -0.025363
12.69550 3.91325 10.53234 0.037908 -0.042239 0.068845
26.49595 3.29722 10.53234 0.037908 0.042239 0.068845
-0.07373 6.52936 5.79443 0.077489 0.009054 -0.037978
13.72672 0.68111 5.79443 0.077489 -0.009054 -0.037978
12.06703 6.36904 7.39371 0.062878 0.039228 -0.009751
25.86748 0.84143 7.39371 0.062878 -0.039228 -0.009751
2.56065 2.98099 9.87311 -0.119563 -0.087141 0.061406
16.36110 4.22948 9.87311 -0.119563 0.087141 0.061406
12.95902 1.65609 6.79414 -0.018498 0.004848 -0.030479
26.75947 5.55438 6.79414 -0.018498 -0.004848 -0.030479
6.55931 6.23586 3.06458 -0.052401 0.102407 0.027724
20.35976 0.97461 3.06458 -0.052401 -0.102407 0.027724
6.51576 6.17557 10.05382 0.011373 0.022287 0.032465
20.31621 1.03490 10.05382 0.011373 -0.022287 0.032465
8.41490 2.53245 7.44904 0.046286 -0.009195 0.014088
22.21535 4.67802 7.44904 0.046286 0.009195 0.014088
4.88075 -0.08091 2.73917 -0.005265 -0.038281 0.111946
18.68120 0.08091 2.73917 -0.005265 0.038281 0.111946
7.30882 0.22004 10.56181 0.019743 -0.021726 -0.039942
21.10927 6.99043 10.56181 0.019743 0.021726 -0.039942
7.59241 3.72389 6.82324 -0.060444 -0.085898 0.047129
21.39286 3.48658 6.82324 -0.060444 0.085898 0.047129
7.69103 6.33612 6.96826 0.000242 0.000240 0.013778
21.49148 0.87435 6.96826 0.000242 -0.000240 0.013778
4.65692 6.31758 6.35871 0.043972 -0.020319 0.092221
18.45737 0.89289 6.35871 0.043972 0.020319 0.092221
6.47516 2.67414 10.07256 -0.073955 0.038139 -0.204605
20.27561 4.53633 10.07256 -0.073955 -0.038139 -0.204605
7.48537 6.99646 8.40751 -0.062167 -0.027145 -0.014248
21.28582 0.21401 8.40751 -0.062167 0.027145 -0.014248
5.11623 6.90045 4.93537 -0.071065 0.047900 0.053753
18.91668 0.31002 4.93537 -0.071065 -0.047900 0.053753
7.52093 3.72739 9.64193 -0.008230 -0.019615 0.097822
21.32138 3.48308 9.64193 -0.008230 0.019615 0.097822
4.76107 0.55231 8.81806 0.041861 -0.112620 0.083336
18.56152 6.65816 8.81806 0.041861 0.112620 0.083336
7.40521 0.58168 4.28099 -0.004569 0.022681 -0.006528
21.20566 6.62879 4.28099 -0.004569 -0.022681 -0.006528
9.77253 4.22913 8.51598 -0.028794 -0.029392 -0.124454
23.57298 2.98134 8.51598 -0.028794 0.029392 -0.124454
1.86042 5.92947 4.55896 -0.109020 0.039506 0.089893
15.66087 1.28100 4.55896 -0.109020 -0.039506 0.089893
9.58872 5.78629 8.46845 0.040491 0.018473 -0.073416
23.38917 1.42418 8.46845 0.040491 -0.018473 -0.073416
4.67960 2.17474 8.73482 0.008203 -0.102153 -0.025362
18.48005 5.03573 8.73482 0.008203 0.102153 -0.025362
12.56851 6.88582 10.32410 0.007314 -0.010056 -0.001669
26.36896 0.32465 10.32410 0.007314 0.010056 -0.001669
13.33597 0.58524 9.36457 -0.008567 -0.036167 0.004172
27.13642 6.62523 9.36457 -0.008567 0.036167 0.004172
15.92131 5.34654 10.89394 0.031998 0.153599 0.104599
2.12086 1.86393 10.89394 0.031998 -0.153599 0.104599
11.74121 1.84677 4.43144 0.005700 0.038559 0.021284
25.54166 5.36370 4.43144 0.005700 -0.038559 0.021284
4.03934 4.89458 3.62692 0.087688 0.022387 0.104345
17.83979 2.31589 3.62692 0.087688 -0.022387 0.104345
6.14258 1.31983 6.69039 0.019367 0.002494 -0.054511
19.94303 5.89064 6.69039 0.019367 -0.002494 -0.054511
14.20174 5.37764 8.78187 0.005981 -0.019624 -0.058099
0.40129 1.83283 8.78187 0.005981 0.019624 -0.058099
-----------------------------------------------------------------------------------
total drift: -0.000339 0.000000 0.000660
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1010.3280474100 eV
energy without entropy= -1010.3280474099 energy(sigma->0) = -1010.32804741
d Force = 0.7915486E-01[ 0.329E-01, 0.125E+00] d Energy = 0.7889103E-01 0.264E-03
d Force =-0.3274344E+02[-0.320E+02,-0.335E+02] d Ewald =-0.3274560E+02 0.216E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.078891 1 .order -0.079155 -0.125443 -0.032867
(g-gl).g = 0.261E+00 g.g = 0.260E+00 gl.gl = 0.292E+00
g(Force) = 0.260E+00 g(Stress)= 0.000E+00 ortho =-0.101E-02
gamma = 0.89535
trial = 0.48476
opt step = 0.66097 (harmonic = 0.65686) maximal distance =0.03143881
next E = -1010.334008 (d E = -0.08485)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 61( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.7983280E-02 (-0.5793347E+00)
number of electron 639.9999985 magnetization
augmentation part 48.6741449 magnetization
free energy = -0.100062958489E+04 energy without entropy= -0.100062958489E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 61( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1022942E-01 (-0.1120462E-01)
number of electron 639.9999985 magnetization
augmentation part 48.6763444 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0269
1.0269
free energy = -0.100063981431E+04 energy without entropy= -0.100063981431E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 61( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.7622386E-03 (-0.2026591E-03)
number of electron 639.9999985 magnetization
augmentation part 48.6766977 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4976
1.0221 1.9732
free energy = -0.100063905207E+04 energy without entropy= -0.100063905207E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 61( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1613078E-03 (-0.1475819E-03)
number of electron 639.9999985 magnetization
augmentation part 48.6769875 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4014
2.2119 0.9962 0.9962
free energy = -0.100063889076E+04 energy without entropy= -0.100063889076E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 61( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.1152718E-04 (-0.2661571E-04)
number of electron 639.9999985 magnetization
augmentation part 48.6770030 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3586
2.3910 1.1095 1.1095 0.8246
free energy = -0.100063890229E+04 energy without entropy= -0.100063890229E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 61( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1320174E-04 (-0.4704675E-05)
number of electron 639.9999985 magnetization
augmentation part 48.6768242 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3476
2.4210 1.0814 1.0814 1.0771 1.0771
free energy = -0.100063891549E+04 energy without entropy= -0.100063891549E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 61( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1371578E-04 (-0.2876710E-06)
number of electron 639.9999985 magnetization
augmentation part 48.6768801 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4306
2.5820 1.9248 1.0621 1.0621 0.8811 1.0717
free energy = -0.100063892920E+04 energy without entropy= -0.100063892920E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 61( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.2194190E-04 (-0.4811207E-06)
number of electron 639.9999985 magnetization
augmentation part 48.6769097 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3991
2.6250 1.8272 1.3606 0.9690 0.9628 1.0245 1.0245
free energy = -0.100063895115E+04 energy without entropy= -0.100063895115E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 61( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1304764E-04 (-0.8438519E-07)
number of electron 639.9999985 magnetization
augmentation part 48.6768963 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3766
2.6568 2.0969 1.1057 1.1057 1.1628 1.1628 0.8612 0.8612
free energy = -0.100063896419E+04 energy without entropy= -0.100063896419E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 61( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1164936E-04 ( 0.2947659E-07)
number of electron 639.9999985 magnetization
augmentation part 48.6768962 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4487
2.8112 2.2521 1.5182 1.5182 1.0653 1.0653 0.9408 0.9408 0.9262
free energy = -0.100063897584E+04 energy without entropy= -0.100063897584E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 61( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1631953E-04 ( 0.3567929E-07)
number of electron 639.9999985 magnetization
augmentation part 48.6769030 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5368
3.6839 2.5707 1.7192 1.1071 1.1071 1.3141 1.0462 1.0462 0.8866 0.8866
free energy = -0.100063899216E+04 energy without entropy= -0.100063899216E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 61( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1077478E-04 ( 0.5440341E-07)
number of electron 639.9999985 magnetization
augmentation part 48.6769064 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5423
4.2145 2.5749 1.7185 1.1105 1.1105 1.2183 1.2183 1.2070 0.8786 0.8571
0.8571
free energy = -0.100063900294E+04 energy without entropy= -0.100063900294E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 61( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.5133435E-05 ( 0.1064951E-06)
number of electron 639.9999985 magnetization
augmentation part 48.6769064 magnetization
free energy = -0.100063900807E+04 energy without entropy= -0.100063900807E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.5253 2 -99.5253 3 -98.7352 4 -98.7352 5 -98.2665
6 -98.2665 7 -98.4529 8 -98.4529 9 -78.5347 10 -78.5347
11 -78.9085 12 -78.9085 13 -79.1412 14 -79.1412 15 -79.2500
16 -79.2500 17 -79.4316 18 -79.4316 19 -78.3547 20 -78.3547
21 -79.3026 22 -79.3026 23 -79.9120 24 -79.9120 25 -79.2955
26 -79.2955 27 -80.0251 28 -80.0251 29 -79.9337 30 -79.9337
31 -77.8830 32 -77.8830 33 -79.7553 34 -79.7553 35 -78.1228
36 -78.1228 37 -78.0039 38 -78.0039 39 -77.5363 40 -77.5363
41 -78.3425 42 -78.3425 43 -78.5333 44 -78.5333 45 -78.1188
46 -78.1188 47 -78.0259 48 -78.0259 49 -78.5813 50 -78.5813
51 -78.0709 52 -78.0709 53 -78.1413 54 -78.1413 55 -78.8784
56 -78.8784 57 -78.2545 58 -78.2545 59 -78.8554 60 -78.8554
61 -78.8077 62 -78.8077 63 -78.5793 64 -78.5793 65 -78.5593
66 -78.5593 67 -78.8708 68 -78.8708 69 -79.1019 70 -79.1019
71 -78.4068 72 -78.4068 73 -78.8858 74 -78.8858 75 -78.4757
76 -78.4757 77 -78.8166 78 -78.8166 79 -77.3660 80 -77.3660
81 -78.6684 82 -78.6684 83 -79.5323 84 -79.5323 85 -77.7409
86 -77.7409 87 -78.9682 88 -78.9682 89 -43.3921 90 -43.3921
91 -42.1015 92 -42.1015 93 -42.3823 94 -42.3823 95 -41.5772
96 -41.5772 97 -42.2615 98 -42.2615 99 -43.3606 100 -43.3606
101 -43.2606 102 -43.2606 103 -43.9362 104 -43.9362 105 -42.4155
106 -42.4155 107 -42.8682 108 -42.8682 109 -41.8487 110 -41.8487
111 -43.3151 112 -43.3151 113 -43.0191 114 -43.0191 115 -43.1497
116 -43.1497 117 -43.1865 118 -43.1865 119 -42.0469 120 -42.0469
121 -42.4489 122 -42.4489 123 -41.4781 124 -41.4781 125 -42.5240
126 -42.5240 127 -41.7568 128 -41.7568 129 -41.9194 130 -41.9194
131 -41.8860 132 -41.8860 133 -42.9698 134 -42.9698 135 -42.2316
136 -42.2316 137 -41.7193 138 -41.7193 139 -41.8201 140 -41.8201
141 -41.6807 142 -41.6807 143 -41.7707 144 -41.7707 145 -41.9426
146 -41.9426 147 -42.1364 148 -42.1364 149 -43.4058 150 -43.4058
151 -42.3546 152 -42.3546 153 -42.5638 154 -42.5638 155 -42.3630
156 -42.3630 157 -41.9857 158 -41.9857 159 -41.5095 160 -41.5095
161 -41.3081 162 -41.3081 163 -42.5528 164 -42.5528 165 -41.2548
166 -41.2548 167 -42.0938 168 -42.0938 169 -43.2174 170 -43.2174
171 -41.5764 172 -41.5764 173 -42.6011 174 -42.6011 175 -41.5605
176 -41.5605 177 -41.9156 178 -41.9156 179 -42.7778 180 -42.7778
181 -42.1819 182 -42.1819 183 -43.0725 184 -43.0725 185 -42.9309
186 -42.9309 187 -44.8652 188 -44.8652 189 -42.7991 190 -42.7991
191 -42.4080 192 -42.4080
E-fermi : -3.8080 XC(G=0): -3.5687 alpha+bet : -2.5444
Fermi energy: -3.8080113940
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.8899 2.00000
2 -27.8899 2.00000
3 -27.1011 2.00000
4 -27.1011 2.00000
5 -26.8250 2.00000
6 -26.8250 2.00000
7 -26.6842 2.00000
8 -26.6842 2.00000
9 -24.7576 2.00000
10 -24.7575 2.00000
11 -24.6116 2.00000
12 -24.6115 2.00000
13 -24.3898 2.00000
14 -24.3898 2.00000
15 -24.2750 2.00000
16 -24.2750 2.00000
17 -24.1331 2.00000
18 -24.1321 2.00000
19 -24.1098 2.00000
20 -24.1097 2.00000
21 -23.9308 2.00000
22 -23.9303 2.00000
23 -23.9237 2.00000
24 -23.9218 2.00000
25 -23.8766 2.00000
26 -23.8755 2.00000
27 -23.7183 2.00000
28 -23.7170 2.00000
29 -23.6709 2.00000
30 -23.6700 2.00000
31 -23.5630 2.00000
32 -23.5620 2.00000
33 -23.5311 2.00000
34 -23.5272 2.00000
35 -23.5256 2.00000
36 -23.5213 2.00000
37 -23.4760 2.00000
38 -23.4755 2.00000
39 -23.4690 2.00000
40 -23.4684 2.00000
41 -23.4514 2.00000
42 -23.4482 2.00000
43 -23.3504 2.00000
44 -23.3478 2.00000
45 -23.3278 2.00000
46 -23.3236 2.00000
47 -23.2656 2.00000
48 -23.2629 2.00000
49 -23.2222 2.00000
50 -23.2199 2.00000
51 -23.1494 2.00000
52 -23.1494 2.00000
53 -23.0667 2.00000
54 -23.0660 2.00000
55 -23.0020 2.00000
56 -23.0019 2.00000
57 -22.8820 2.00000
58 -22.8819 2.00000
59 -22.8353 2.00000
60 -22.8351 2.00000
61 -22.7945 2.00000
62 -22.7943 2.00000
63 -22.7813 2.00000
64 -22.7812 2.00000
65 -22.6833 2.00000
66 -22.6832 2.00000
67 -22.5954 2.00000
68 -22.5953 2.00000
69 -22.5646 2.00000
70 -22.5645 2.00000
71 -22.4472 2.00000
72 -22.4465 2.00000
73 -22.3811 2.00000
74 -22.3800 2.00000
75 -22.3651 2.00000
76 -22.3645 2.00000
77 -22.2819 2.00000
78 -22.2819 2.00000
79 -22.0496 2.00000
80 -22.0496 2.00000
81 -14.2050 2.00000
82 -14.2048 2.00000
83 -13.1842 2.00000
84 -13.1840 2.00000
85 -13.0243 2.00000
86 -13.0235 2.00000
87 -12.7543 2.00000
88 -12.7507 2.00000
89 -12.6832 2.00000
90 -12.6810 2.00000
91 -12.6033 2.00000
92 -12.5996 2.00000
93 -12.4601 2.00000
94 -12.4598 2.00000
95 -12.2497 2.00000
96 -12.2486 2.00000
97 -11.9758 2.00000
98 -11.9700 2.00000
99 -11.9127 2.00000
100 -11.9056 2.00000
101 -11.8639 2.00000
102 -11.8598 2.00000
103 -11.8003 2.00000
104 -11.7850 2.00000
105 -11.7357 2.00000
106 -11.7300 2.00000
107 -11.6942 2.00000
108 -11.6819 2.00000
109 -11.6338 2.00000
110 -11.6104 2.00000
111 -11.5705 2.00000
112 -11.5515 2.00000
113 -11.5059 2.00000
114 -11.5051 2.00000
115 -11.4391 2.00000
116 -11.4380 2.00000
117 -11.3840 2.00000
118 -11.3744 2.00000
119 -11.3028 2.00000
120 -11.2973 2.00000
121 -11.2372 2.00000
122 -11.2320 2.00000
123 -11.1429 2.00000
124 -11.1417 2.00000
125 -11.1095 2.00000
126 -11.1089 2.00000
127 -11.0159 2.00000
128 -11.0108 2.00000
129 -10.9262 2.00000
130 -10.9152 2.00000
131 -10.8682 2.00000
132 -10.8589 2.00000
133 -10.7603 2.00000
134 -10.7456 2.00000
135 -10.7099 2.00000
136 -10.7063 2.00000
137 -10.5782 2.00000
138 -10.5672 2.00000
139 -10.5266 2.00000
140 -10.5175 2.00000
141 -10.3708 2.00000
142 -10.3286 2.00000
143 -10.2790 2.00000
144 -10.2669 2.00000
145 -10.0036 2.00000
146 -9.9673 2.00000
147 -9.9587 2.00000
148 -9.9459 2.00000
149 -9.8955 2.00000
150 -9.8863 2.00000
151 -9.8622 2.00000
152 -9.8616 2.00000
153 -9.8145 2.00000
154 -9.7940 2.00000
155 -9.7699 2.00000
156 -9.7354 2.00000
157 -9.6830 2.00000
158 -9.6188 2.00000
159 -9.5879 2.00000
160 -9.5374 2.00000
161 -9.4484 2.00000
162 -9.4352 2.00000
163 -9.4129 2.00000
164 -9.4095 2.00000
165 -9.4012 2.00000
166 -9.3630 2.00000
167 -9.2923 2.00000
168 -9.2698 2.00000
169 -9.2207 2.00000
170 -9.2075 2.00000
171 -9.0933 2.00000
172 -9.0721 2.00000
173 -8.8894 2.00000
174 -8.8891 2.00000
175 -8.8828 2.00000
176 -8.8825 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
43.584 50.061 0.007 -0.015 0.000 0.009 -0.021 0.001
50.061 57.502 0.008 -0.018 0.000 0.010 -0.024 0.001
0.007 0.008 8.864 0.003 0.002 12.005 0.004 0.002
-0.015 -0.018 0.003 8.866 -0.002 0.004 12.008 -0.003
0.000 0.000 0.002 -0.002 8.873 0.002 -0.003 12.016
0.009 0.010 12.005 0.004 0.002 16.278 0.005 0.003
-0.021 -0.024 0.004 12.008 -0.003 0.005 16.282 -0.004
0.001 0.001 0.002 -0.003 12.016 0.003 -0.004 16.293
total augmentation occupancy for first ion, spin component: 1
56.454 -45.059 -0.687 1.245 0.490 0.479 -0.878 -0.279
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1.245 -0.980 0.787 9.671 -0.687 -0.475 -4.875 0.420
0.490 -0.403 0.517 -0.687 10.780 -0.316 0.421 -5.550
0.479 -0.385 -4.461 -0.475 -0.316 2.369 0.290 0.192
-0.878 0.704 -0.475 -4.875 0.421 0.290 2.624 -0.258
-0.279 0.224 -0.316 0.420 -5.550 0.192 -0.258 3.036
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102464
Edisp (eV): -9.69504
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 137880.92230140195.30568************ 0.00000 -0.00000 -202.51804
Hartree148279.50271149252.01094************ -0.00000 -0.00000 38.15483
E(xc) -2945.94629 -2937.21735 -2942.98775 -0.00000 0.00000 -0.97445
Local ************************281203.87622 0.00000 0.00000 94.65568
n-local -1694.75970 -1692.41556 -1691.93940 -0.00000 -0.00000 -5.80477
augment 436.25862 411.00486 427.70780 0.00000 -0.00000 4.74083
Kinetic 12437.61818 12059.35365 12303.94853 0.00000 -0.00000 72.53048
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.39078 -12.66060 -10.23468 -0.00000 0.00000 -0.18231
-------------------------------------------------------------------------------------
Total -6.60277 -3.14192 -4.20990 0.00000 0.00000 0.60224
in kB -2.31112 -1.09974 -1.47356 0.00000 0.00000 0.21080
external pressure = -1.63 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.798E+02 -.150E-10 0.216E+02 -.525E-12 0.519E-12 0.310E-11 -.798E+02 0.000E+00 -.216E+02 -.871E-03 -.262E-12 -.332E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.06347 5.01110 4.05732 0.106335 0.164907 0.039261
21.86392 2.19937 4.05732 0.106335 -0.164907 0.039261
1.33555 1.37995 4.37570 0.357092 0.181739 -0.204782
15.13600 5.83052 4.37570 0.357092 -0.181739 -0.204782
10.96421 1.36128 8.54258 0.128952 -0.156645 0.282192
24.76466 5.84919 8.54258 0.128952 0.156645 0.282192
3.82883 4.98771 8.57074 -0.186171 0.221391 0.213578
17.62928 2.22276 8.57074 -0.186171 -0.221391 0.213578
2.04694 2.51276 5.08416 -0.003253 0.002840 -0.019112
15.84739 4.69771 5.08416 -0.003253 -0.002840 -0.019112
7.18602 5.07098 5.23116 0.098530 0.022287 -0.103534
20.98647 2.13949 5.23116 0.098530 -0.022287 -0.103534
9.49438 5.21545 4.33928 -0.131038 -0.078800 -0.149395
23.29483 1.99502 4.33928 -0.131038 0.078800 -0.149395
7.83902 3.74561 3.28266 0.113774 -0.077610 0.180600
21.63947 3.46486 3.28266 0.113774 0.077610 0.180600
26.20513 6.90968 3.16460 0.174187 0.088710 -0.015211
12.40468 0.30079 3.16460 0.174187 -0.088710 -0.015211
0.97247 3.32050 7.50829 -0.059356 0.152717 0.083057
14.77292 3.88997 7.50829 -0.059356 -0.152717 0.083057
26.80834 4.13091 3.30798 0.109197 -0.222596 -0.066077
13.00789 3.07956 3.30798 0.109197 0.222596 -0.066077
10.37997 2.43215 2.81794 -0.002121 0.166172 0.062387
24.18042 4.77832 2.81794 -0.002121 -0.166172 0.062387
4.68351 2.70420 5.99585 0.229546 -0.125858 -0.032948
18.48396 4.50627 5.99585 0.229546 0.125858 -0.032948
5.11573 3.28431 3.48048 -0.067057 -0.011964 -0.214871
18.91618 3.92616 3.48048 -0.067057 0.011964 -0.214871
2.20300 5.07751 4.13535 0.185242 -0.170824 -0.032936
16.00345 2.13296 4.13535 0.185242 0.170824 -0.032936
4.54055 6.02055 9.33601 0.038663 -0.011701 -0.028000
18.34100 1.18992 9.33601 0.038663 0.011701 -0.028000
7.67199 6.19853 3.09791 -0.287089 -0.113405 0.255691
21.47244 1.01194 3.09791 -0.287089 0.113405 0.255691
10.12785 2.43698 7.93286 -0.142727 0.199466 -0.090378
23.92830 4.77349 7.93286 -0.142727 -0.199466 -0.090378
1.89058 1.13679 3.04810 -0.056392 0.025811 0.057690
15.69103 6.07368 3.04810 -0.056392 -0.025811 0.057690
10.70153 1.13655 9.95340 -0.042111 -0.012302 -0.045766
24.50198 6.07392 9.95340 -0.042111 0.012302 -0.045766
4.40766 4.91659 7.16837 0.066234 0.015530 -0.159933
18.20811 2.29388 7.16837 0.066234 -0.015530 -0.159933
27.47681 1.76024 4.33165 -0.199662 0.045829 -0.108681
13.67636 5.45023 4.33165 -0.199662 -0.045829 -0.108681
12.42753 1.78893 8.36083 -0.023066 -0.016160 -0.009113
26.22798 5.42154 8.36083 -0.023066 0.016160 -0.009113
2.37279 5.34191 8.46694 0.106643 -0.052341 0.016045
16.17324 1.86856 8.46694 0.106643 0.052341 0.016045
1.45801 0.14224 5.22842 0.018620 -0.058921 0.104228
15.25846 7.06823 5.22842 0.018620 0.058921 0.104228
10.75479 0.11002 7.73135 -0.023291 -0.058037 -0.086413
24.55524 7.10045 7.73135 -0.023291 0.058037 -0.086413
3.93275 3.63314 9.17373 0.008281 -0.089730 0.068212
17.73320 3.57733 9.17373 0.008281 0.089730 0.068212
11.14584 3.42227 5.60242 -0.171289 0.002499 0.149213
24.94629 3.78820 5.60242 -0.171289 -0.002499 0.149213
1.85964 0.64382 7.93279 -0.020702 -0.034149 0.001568
15.66009 6.56665 7.93279 -0.020702 0.034149 0.001568
10.29101 0.56659 5.13252 -0.011699 -0.066993 0.156258
24.09146 6.64388 5.13252 -0.011699 0.066993 0.156258
12.72884 4.13892 9.59106 0.017543 0.063785 -0.126957
26.52929 3.07155 9.59106 0.017543 -0.063785 -0.126957
26.96574 5.72361 5.82697 -0.068051 -0.106215 -0.013946
13.16529 1.48686 5.82697 -0.068051 0.106215 -0.013946
12.94636 5.92577 7.20983 -0.132408 -0.102308 -0.071879
26.74681 1.28470 7.20983 -0.132408 0.102308 -0.071879
1.76355 2.48801 10.24897 -0.016431 0.215983 -0.223079
15.56400 4.72246 10.24897 -0.016431 -0.215983 -0.223079
5.19224 6.32974 3.19355 0.125896 0.296191 -0.364903
18.99269 0.88073 3.19355 0.125896 -0.296191 -0.364903
7.37577 6.64482 9.98875 0.006665 0.094753 0.017704
21.17622 0.56565 9.98875 0.006665 -0.094753 0.017704
7.52807 2.78338 7.08425 -0.096625 0.157434 -0.029019
21.32852 4.42709 7.08425 -0.096625 -0.157434 -0.029019
7.45616 7.17111 7.41012 0.016373 -0.017669 -0.043643
21.25661 0.03936 7.41012 0.016373 0.017669 -0.043643
4.80963 7.16022 5.83668 0.164308 0.029864 -0.142967
18.61008 0.05025 5.83668 0.164308 -0.029864 -0.142967
7.01963 3.39750 10.41906 0.275137 0.164896 -0.113695
20.82008 3.81297 10.41906 0.275137 -0.164896 -0.113695
5.23593 1.36957 8.53534 -0.024800 0.290641 -0.001225
19.03638 5.84090 8.53534 -0.024800 -0.290641 -0.001225
6.92458 1.35080 4.64844 0.122854 -0.000554 0.037291
20.72503 5.85967 4.64844 0.122854 0.000554 0.037291
9.17897 4.94113 8.18659 -0.151966 0.012499 0.013293
22.97942 2.26934 8.18659 -0.151966 -0.012499 0.013293
13.44827 6.96652 9.90782 0.041235 0.074754 -0.012980
27.24872 0.24395 9.90782 0.041235 -0.074754 -0.012980
26.96811 6.61385 2.63095 -0.115845 0.018275 0.075015
13.16766 0.59662 2.63095 -0.115845 -0.018275 0.075015
1.36548 3.04110 6.65131 0.040261 -0.014507 -0.105018
15.16593 4.16937 6.65131 0.040261 0.014507 -0.105018
26.55122 0.52903 3.62416 -0.001455 -0.147459 -0.097369
12.75077 6.68144 3.62416 -0.001455 0.147459 -0.097369
1.47932 4.12212 7.82688 -0.024362 -0.006203 0.019436
15.27977 3.08835 7.82688 -0.024362 0.006203 0.019436
27.16935 3.29774 3.74581 -0.169400 0.053994 -0.026841
13.36890 3.91273 3.74581 -0.169400 -0.053994 -0.026841
26.31563 3.79563 2.53780 0.004909 0.049296 0.031097
12.51518 3.41484 2.53780 0.004909 -0.049296 0.031097
9.59388 3.01387 2.95738 -0.041963 -0.118738 0.009452
23.39433 4.19660 2.95738 -0.041963 0.118738 0.009452
23.86190 5.54415 2.31877 -0.081261 0.172015 -0.090415
10.06145 1.66632 2.31877 -0.081261 -0.172015 -0.090415
26.65048 1.84768 6.41682 -0.016814 -0.039531 0.103200
12.85003 5.36279 6.41682 -0.016814 0.039531 0.103200
3.79472 2.28774 5.94849 -0.146111 0.007839 -0.025261
17.59517 4.92273 5.94849 -0.146111 -0.007839 -0.025261
4.57229 3.59441 6.51179 0.005190 -0.079579 -0.013387
18.37274 3.61606 6.51179 0.005190 0.079579 -0.013387
6.09576 3.40337 3.35176 0.005604 0.003748 -0.160566
19.89621 3.80710 3.35176 0.005604 -0.003748 -0.160566
5.01818 2.79382 4.35175 0.025676 0.090653 0.211582
18.81863 4.41665 4.35175 0.025676 -0.090653 0.211582
1.82742 4.25350 4.54522 -0.056517 0.054530 0.050388
15.62787 2.95697 4.54522 -0.056517 -0.054530 0.050388
7.43797 2.14509 4.38154 0.072523 -0.088663 0.085264
21.23842 5.06538 4.38154 0.072523 0.088663 0.085264
10.77813 3.16153 6.49693 0.036964 -0.001363 -0.084443
24.57858 4.04894 6.49693 0.036964 0.001363 -0.084443
10.51426 4.07854 5.22321 0.009173 0.017815 0.030917
24.31471 3.13193 5.22321 0.009173 -0.017815 0.030917
2.05743 6.92101 8.23601 0.022989 0.008074 0.049104
15.85788 0.28946 8.23601 0.022989 -0.008074 0.049104
10.09971 6.89129 4.74712 -0.039492 0.018437 0.018969
23.90016 0.31918 4.74712 -0.039492 -0.018437 0.018969
12.62994 3.26629 9.10013 -0.007363 -0.008449 0.005536
26.43039 3.94418 9.10013 -0.007363 0.008449 0.005536
1.72493 0.53257 6.96092 0.031234 -0.002451 -0.009838
15.52538 6.67790 6.96092 0.031234 0.002451 -0.009838
10.33714 0.41264 6.12702 0.040267 0.015148 -0.088902
24.13759 6.79783 6.12702 0.040267 -0.015148 -0.088902
12.69823 3.91278 10.53152 0.035286 -0.052501 0.110942
26.49868 3.29769 10.53152 0.035286 0.052501 0.110942
-0.07363 6.52772 5.79286 0.099048 0.043193 -0.036434
13.72682 0.68275 5.79286 0.099048 -0.043193 -0.036434
12.06875 6.36895 7.39384 0.074114 0.035164 -0.017262
25.86920 0.84152 7.39384 0.074114 -0.035164 -0.017262
2.55821 2.98281 9.87472 -0.136701 -0.102982 0.070077
16.35866 4.22766 9.87472 -0.136701 0.102982 0.070077
12.95997 1.65604 6.79430 -0.019453 0.004309 -0.043981
26.76042 5.55443 6.79430 -0.019453 -0.004309 -0.043981
6.55473 6.23627 3.06589 -0.040466 0.097952 0.021343
20.35518 0.97420 3.06589 -0.040466 -0.097952 0.021343
6.51583 6.17676 10.05531 -0.046905 -0.008818 0.035796
20.31628 1.03371 10.05531 -0.046905 0.008818 0.035796
8.41409 2.53415 7.44788 0.109669 -0.036804 0.045449
22.21454 4.67632 7.44788 0.109669 0.036804 0.045449
4.87945 -0.07637 2.73866 0.012755 -0.120762 0.157991
18.67990 0.07637 2.73866 0.012755 0.120762 0.157991
7.31063 0.22094 10.56106 0.024135 -0.075991 -0.080112
21.11108 6.98953 10.56106 0.024135 0.075991 -0.080112
7.59121 3.72557 6.82561 -0.066550 -0.144157 0.061749
21.39166 3.48490 6.82561 -0.066550 0.144157 0.061749
7.69166 6.33525 6.96756 -0.010764 0.033901 0.038052
21.49211 0.87522 6.96756 -0.010764 -0.033901 0.038052
4.65874 6.31777 6.35753 0.045316 -0.039477 0.108753
18.45919 0.89270 6.35753 0.045316 0.039477 0.108753
6.46922 2.68252 10.06132 -0.114686 -0.020323 -0.222311
20.26967 4.52795 10.06132 -0.114686 0.020323 -0.222311
7.48501 6.99629 8.40838 -0.060942 -0.035944 -0.026692
21.28546 0.21418 8.40838 -0.060942 0.035944 -0.026692
5.12181 6.89906 4.93326 -0.104015 0.073874 0.130234
18.92226 0.31141 4.93326 -0.104015 -0.073874 0.130234
7.52616 3.73217 9.64760 -0.092321 -0.072424 0.230320
21.32661 3.47830 9.64760 -0.092321 0.072424 0.230320
4.76440 0.55163 8.82088 0.020174 -0.159015 0.094832
18.56485 6.65884 8.82088 0.020174 0.159015 0.094832
7.40836 0.58096 4.28066 -0.005410 0.027214 -0.004471
21.20881 6.62951 4.28066 -0.005410 -0.027214 -0.004471
9.76781 4.22902 8.50770 -0.012657 -0.043187 -0.110720
23.56826 2.98145 8.50770 -0.012657 0.043187 -0.110720
1.85917 5.93100 4.55854 -0.120715 0.062735 0.114821
15.65962 1.27947 4.55854 -0.120715 -0.062735 0.114821
9.58384 5.78624 8.46237 0.044334 0.020124 -0.069602
23.38429 1.42423 8.46237 0.044334 -0.020124 -0.069602
4.67868 2.17339 8.73736 0.046210 -0.149492 -0.042223
18.47913 5.03708 8.73736 0.046210 0.149492 -0.042223
12.56643 6.88472 10.32060 0.006419 -0.011954 0.001198
26.36688 0.32575 10.32060 0.006419 0.011954 0.001198
13.33772 0.58532 9.36506 -0.004042 -0.073399 0.023898
27.13817 6.62515 9.36506 -0.004042 0.073399 0.023898
15.92086 5.35047 10.88922 0.063703 0.204552 0.158533
2.12041 1.86000 10.88922 0.063703 -0.204552 0.158533
11.74118 1.84667 4.42925 0.000541 0.039463 0.045044
25.54163 5.36380 4.42925 0.000541 -0.039463 0.045044
4.04303 4.89514 3.63509 0.034312 0.018926 0.112832
17.84348 2.31533 3.63509 0.034312 -0.018926 0.112832
6.14424 1.31948 6.69098 0.014812 -0.004816 -0.049616
19.94469 5.89099 6.69098 0.014812 0.004816 -0.049616
14.20031 5.37666 8.78252 0.016588 -0.022875 -0.073183
0.39986 1.83381 8.78252 0.016588 0.022875 -0.073183
-----------------------------------------------------------------------------------
total drift: -0.000049 -0.000000 -0.000413
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1010.3340439867 eV
energy without entropy= -1010.3340439867 energy(sigma->0) = -1010.33404399
d Force = 0.5984339E-02[ 0.219E-04, 0.119E-01] d Energy = 0.5996577E-02-0.122E-04
d Force =-0.1154807E+02[-0.115E+02,-0.116E+02] d Ewald =-0.1154811E+02 0.451E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 62( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1042343E-01 (-0.3326225E+01)
number of electron 639.9999986 magnetization
augmentation part 48.6715020 magnetization
free energy = -0.100064942637E+04 energy without entropy= -0.100064942637E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 62( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.5904416E-01 (-0.6505338E-01)
number of electron 639.9999986 magnetization
augmentation part 48.6785627 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0625
1.0625
free energy = -0.100070847053E+04 energy without entropy= -0.100070847053E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 62( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.4175317E-02 (-0.1252228E-02)
number of electron 639.9999986 magnetization
augmentation part 48.6748661 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4813
1.0327 1.9300
free energy = -0.100070429521E+04 energy without entropy= -0.100070429521E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 62( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.7636960E-03 (-0.7698425E-03)
number of electron 639.9999986 magnetization
augmentation part 48.6758084 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4327
2.2851 1.0066 1.0066
free energy = -0.100070353152E+04 energy without entropy= -0.100070353152E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 62( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.6027908E-04 (-0.1427823E-03)
number of electron 639.9999986 magnetization
augmentation part 48.6754032 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3711
2.4172 1.1368 1.1368 0.7934
free energy = -0.100070359180E+04 energy without entropy= -0.100070359180E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 62( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.5757967E-04 (-0.3010946E-04)
number of electron 639.9999986 magnetization
augmentation part 48.6750350 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3560
2.4949 1.1475 1.1475 0.9951 0.9951
free energy = -0.100070364938E+04 energy without entropy= -0.100070364938E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 62( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.4575498E-04 (-0.3162674E-05)
number of electron 639.9999986 magnetization
augmentation part 48.6753164 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4260
2.5483 1.9793 1.0899 0.9293 1.0047 1.0047
free energy = -0.100070369513E+04 energy without entropy= -0.100070369513E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 62( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.7164291E-04 (-0.2113740E-05)
number of electron 639.9999986 magnetization
augmentation part 48.6753192 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3874
2.5356 2.1451 1.0258 1.0020 1.0020 1.0006 1.0006
free energy = -0.100070376677E+04 energy without entropy= -0.100070376677E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 62( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.4025658E-04 (-0.1105584E-05)
number of electron 639.9999986 magnetization
augmentation part 48.6753199 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3718
2.4140 2.4140 1.1754 1.1754 1.0586 1.0586 0.8120 0.8668
free energy = -0.100070380703E+04 energy without entropy= -0.100070380703E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 62( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.4449811E-04 (-0.3610674E-06)
number of electron 639.9999986 magnetization
augmentation part 48.6753362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4992
2.7810 2.7810 1.8893 1.0308 1.0308 1.2862 0.9638 0.8651 0.8651
free energy = -0.100070385153E+04 energy without entropy= -0.100070385153E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 62( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.5515426E-04 (-0.5384796E-06)
number of electron 639.9999986 magnetization
augmentation part 48.6753411 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5712
3.8156 2.5580 2.0251 1.0658 1.0658 1.1943 1.1943 1.0485 0.8721 0.8721
free energy = -0.100070390668E+04 energy without entropy= -0.100070390668E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 62( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.2672734E-04 (-0.5414230E-06)
number of electron 639.9999986 magnetization
augmentation part 48.6753027 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4996
4.1316 2.5525 1.9721 1.2474 1.2474 1.0640 1.0640 0.9546 0.8811 0.8811
0.4993
free energy = -0.100070393341E+04 energy without entropy= -0.100070393341E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 62( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.7985276E-05 (-0.5321473E-08)
number of electron 639.9999986 magnetization
augmentation part 48.6753027 magnetization
free energy = -0.100070394140E+04 energy without entropy= -0.100070394140E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.5018 2 -99.5018 3 -98.7393 4 -98.7393 5 -98.2935
6 -98.2935 7 -98.4716 8 -98.4716 9 -78.5502 10 -78.5502
11 -78.8795 12 -78.8795 13 -79.1505 14 -79.1505 15 -79.1984
16 -79.1984 17 -79.4204 18 -79.4204 19 -78.3682 20 -78.3682
21 -79.2934 22 -79.2934 23 -79.9153 24 -79.9153 25 -79.3401
26 -79.3401 27 -79.9679 28 -79.9679 29 -79.9049 30 -79.9049
31 -77.9293 32 -77.9293 33 -79.7410 34 -79.7410 35 -78.1140
36 -78.1140 37 -78.0399 38 -78.0399 39 -77.6084 40 -77.6084
41 -78.3227 42 -78.3227 43 -78.4908 44 -78.4908 45 -78.1362
46 -78.1362 47 -78.0722 48 -78.0722 49 -78.5820 50 -78.5820
51 -78.0853 52 -78.0853 53 -78.1396 54 -78.1396 55 -78.8872
56 -78.8872 57 -78.2882 58 -78.2882 59 -78.8353 60 -78.8353
61 -78.8387 62 -78.8387 63 -78.5755 64 -78.5755 65 -78.5773
66 -78.5773 67 -78.9162 68 -78.9162 69 -79.0909 70 -79.0909
71 -78.4222 72 -78.4222 73 -78.8881 74 -78.8881 75 -78.4736
76 -78.4736 77 -78.8210 78 -78.8210 79 -77.3627 80 -77.3627
81 -78.6951 82 -78.6951 83 -79.5258 84 -79.5258 85 -77.7632
86 -77.7632 87 -79.0085 88 -79.0085 89 -43.3991 90 -43.3991
91 -42.1007 92 -42.1007 93 -42.3532 94 -42.3532 95 -41.5989
96 -41.5989 97 -42.2337 98 -42.2337 99 -43.3508 100 -43.3508
101 -43.3064 102 -43.3064 103 -43.8890 104 -43.8890 105 -42.4458
106 -42.4458 107 -42.8716 108 -42.8716 109 -41.8947 110 -41.8947
111 -43.2063 112 -43.2063 113 -42.9268 114 -42.9268 115 -43.1273
116 -43.1273 117 -43.2131 118 -43.2131 119 -42.0661 120 -42.0661
121 -42.4808 122 -42.4808 123 -41.5156 124 -41.5156 125 -42.5056
126 -42.5056 127 -41.7745 128 -41.7745 129 -41.9653 130 -41.9653
131 -41.8697 132 -41.8697 133 -42.9686 134 -42.9686 135 -42.2114
136 -42.2114 137 -41.7528 138 -41.7528 139 -41.9110 140 -41.9110
141 -41.6799 142 -41.6799 143 -41.7545 144 -41.7545 145 -41.9845
146 -41.9845 147 -42.1400 148 -42.1400 149 -43.4495 150 -43.4495
151 -42.3567 152 -42.3567 153 -42.5879 154 -42.5879 155 -42.3541
156 -42.3541 157 -41.9726 158 -41.9726 159 -41.4301 160 -41.4301
161 -41.3014 162 -41.3014 163 -42.5654 164 -42.5654 165 -41.2562
166 -41.2562 167 -42.0740 168 -42.0740 169 -43.2248 170 -43.2248
171 -41.5867 172 -41.5867 173 -42.5522 174 -42.5522 175 -41.5731
176 -41.5731 177 -41.9765 178 -41.9765 179 -42.8008 180 -42.8008
181 -42.2223 182 -42.2223 183 -43.0375 184 -43.0375 185 -42.9317
186 -42.9317 187 -44.8429 188 -44.8429 189 -42.8039 190 -42.8039
191 -42.4272 192 -42.4272
E-fermi : -3.7096 XC(G=0): -3.5666 alpha+bet : -2.5444
Fermi energy: -3.7095886321
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.9136 2.00000
2 -27.9136 2.00000
3 -27.0825 2.00000
4 -27.0825 2.00000
5 -26.8386 2.00000
6 -26.8386 2.00000
7 -26.6870 2.00000
8 -26.6870 2.00000
9 -24.6883 2.00000
10 -24.6882 2.00000
11 -24.6108 2.00000
12 -24.6105 2.00000
13 -24.3510 2.00000
14 -24.3510 2.00000
15 -24.2853 2.00000
16 -24.2853 2.00000
17 -24.1252 2.00000
18 -24.1240 2.00000
19 -24.1213 2.00000
20 -24.1212 2.00000
21 -23.9435 2.00000
22 -23.9413 2.00000
23 -23.9150 2.00000
24 -23.9149 2.00000
25 -23.8823 2.00000
26 -23.8814 2.00000
27 -23.7486 2.00000
28 -23.7478 2.00000
29 -23.6548 2.00000
30 -23.6543 2.00000
31 -23.5915 2.00000
32 -23.5907 2.00000
33 -23.5380 2.00000
34 -23.5360 2.00000
35 -23.5346 2.00000
36 -23.5333 2.00000
37 -23.4941 2.00000
38 -23.4925 2.00000
39 -23.4769 2.00000
40 -23.4753 2.00000
41 -23.4526 2.00000
42 -23.4506 2.00000
43 -23.3644 2.00000
44 -23.3634 2.00000
45 -23.3365 2.00000
46 -23.3340 2.00000
47 -23.2702 2.00000
48 -23.2669 2.00000
49 -23.2381 2.00000
50 -23.2353 2.00000
51 -23.1686 2.00000
52 -23.1686 2.00000
53 -23.0769 2.00000
54 -23.0762 2.00000
55 -23.0140 2.00000
56 -23.0140 2.00000
57 -22.8876 2.00000
58 -22.8874 2.00000
59 -22.8430 2.00000
60 -22.8430 2.00000
61 -22.8009 2.00000
62 -22.8007 2.00000
63 -22.7709 2.00000
64 -22.7705 2.00000
65 -22.7055 2.00000
66 -22.7054 2.00000
67 -22.6117 2.00000
68 -22.6116 2.00000
69 -22.5439 2.00000
70 -22.5439 2.00000
71 -22.4513 2.00000
72 -22.4502 2.00000
73 -22.4225 2.00000
74 -22.4213 2.00000
75 -22.4029 2.00000
76 -22.4026 2.00000
77 -22.2861 2.00000
78 -22.2861 2.00000
79 -22.0245 2.00000
80 -22.0245 2.00000
81 -14.1987 2.00000
82 -14.1985 2.00000
83 -13.1858 2.00000
84 -13.1857 2.00000
85 -13.0248 2.00000
86 -13.0245 2.00000
87 -12.7752 2.00000
88 -12.7713 2.00000
89 -12.6460 2.00000
90 -12.6444 2.00000
91 -12.5583 2.00000
92 -12.5540 2.00000
93 -12.4670 2.00000
94 -12.4666 2.00000
95 -12.2505 2.00000
96 -12.2493 2.00000
97 -11.9746 2.00000
98 -11.9672 2.00000
99 -11.9196 2.00000
100 -11.9097 2.00000
101 -11.8597 2.00000
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417 4.6380 0.00000
418 4.6747 0.00000
419 4.6886 0.00000
420 4.7341 0.00000
421 4.7609 0.00000
422 4.7709 0.00000
423 4.7816 0.00000
424 4.7904 0.00000
425 4.8121 0.00000
426 4.8494 0.00000
427 4.8580 0.00000
428 4.8613 0.00000
429 4.8783 0.00000
430 4.9122 0.00000
431 4.9297 0.00000
432 4.9375 0.00000
433 4.9634 0.00000
434 4.9946 0.00000
435 5.0211 0.00000
436 5.0283 0.00000
437 5.0570 0.00000
438 5.0934 0.00000
439 5.1164 0.00000
440 5.1442 0.00000
441 5.1504 0.00000
442 5.1583 0.00000
443 5.1926 0.00000
444 5.2090 0.00000
445 5.2265 0.00000
446 5.2528 0.00000
447 5.2720 0.00000
448 5.2904 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
43.579 50.054 0.008 -0.015 0.001 0.010 -0.020 0.002
50.054 57.495 0.009 -0.017 0.001 0.012 -0.023 0.002
0.008 0.009 8.864 0.002 0.002 12.004 0.003 0.002
-0.015 -0.017 0.002 8.866 -0.002 0.003 12.007 -0.003
0.001 0.001 0.002 -0.002 8.873 0.002 -0.003 12.016
0.010 0.012 12.004 0.003 0.002 16.277 0.004 0.003
-0.020 -0.023 0.003 12.007 -0.003 0.004 16.281 -0.004
0.002 0.002 0.002 -0.003 12.016 0.003 -0.004 16.293
total augmentation occupancy for first ion, spin component: 1
57.052 -45.530 -0.582 1.324 0.436 0.420 -0.926 -0.246
-45.530 37.267 0.456 -1.044 -0.359 -0.337 0.742 0.198
-0.582 0.456 9.026 0.738 0.496 -4.487 -0.445 -0.303
1.324 -1.044 0.738 9.763 -0.670 -0.445 -4.929 0.410
0.436 -0.359 0.496 -0.670 10.925 -0.303 0.411 -5.637
0.420 -0.337 -4.487 -0.445 -0.303 2.384 0.273 0.184
-0.926 0.742 -0.445 -4.929 0.411 0.273 2.655 -0.253
-0.246 0.198 -0.303 0.410 -5.637 0.184 -0.253 3.087
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102432
Edisp (eV): -9.70516
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 137915.75345140223.08319************ 0.00000 -0.00000 -195.90633
Hartree148300.38615149274.64891************ -0.00000 -0.00000 38.76832
E(xc) -2945.84277 -2937.16209 -2943.01385 0.00000 -0.00000 -0.93951
Local ************************281254.81907 -0.00000 -0.00000 89.57386
n-local -1694.62129 -1692.33979 -1691.61022 -0.00000 -0.00000 -5.65527
augment 436.00384 410.90513 428.06826 -0.00000 0.00000 4.55831
Kinetic 12433.74797 12058.02517 12308.32724 0.00000 -0.00000 69.88458
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.39887 -12.65219 -10.24844 -0.00000 0.00000 -0.15913
-------------------------------------------------------------------------------------
Total -6.72339 -3.91545 -4.10605 0.00000 0.00000 0.12484
in kB -2.35334 -1.37050 -1.43721 0.00000 0.00000 0.04370
external pressure = -1.72 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.813E+02 -.832E-10 0.218E+02 0.137E-11 -.142E-12 -.114E-11 -.813E+02 0.000E+00 -.218E+02 -.223E-02 -.351E-12 0.568E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.06324 5.01603 4.05591 -0.038939 -0.013358 -0.063119
21.86369 2.19444 4.05591 -0.038939 0.013358 -0.063119
1.33835 1.38111 4.37354 0.021659 0.201207 -0.028508
15.13880 5.82936 4.37354 0.021659 -0.201207 -0.028508
10.96436 1.35849 8.54615 0.090505 -0.001243 -0.088083
24.76481 5.85198 8.54615 0.090505 0.001243 -0.088083
3.82789 4.99041 8.57193 -0.039612 0.003211 0.026030
17.62834 2.22006 8.57193 -0.039612 -0.003211 0.026030
2.04278 2.51684 5.08346 0.016095 -0.030744 -0.026761
15.84323 4.69363 5.08346 0.016095 0.030744 -0.026761
7.18449 5.07371 5.22425 -0.008034 0.046210 0.093534
20.98494 2.13676 5.22425 -0.008034 -0.046210 0.093534
9.49001 5.21962 4.34210 0.004603 -0.036304 -0.162452
23.29046 1.99085 4.34210 0.004603 0.036304 -0.162452
7.83879 3.74783 3.28467 0.161187 -0.102646 0.162770
21.63924 3.46264 3.28467 0.161187 0.102646 0.162770
26.20927 6.90411 3.16199 0.125987 0.124168 0.026901
12.40882 0.30636 3.16199 0.125987 -0.124168 0.026901
0.96940 3.32290 7.50651 -0.040410 0.149141 0.066658
14.76985 3.88757 7.50651 -0.040410 -0.149141 0.066658
26.80010 4.12720 3.30024 0.121705 -0.240840 -0.056148
12.99965 3.08327 3.30024 0.121705 0.240840 -0.056148
10.37703 2.42583 2.82106 0.075268 -0.085039 -0.081811
24.17748 4.78464 2.82106 0.075268 0.085039 -0.081811
4.68649 2.69916 5.99322 0.076563 -0.210610 -0.013646
18.48694 4.51131 5.99322 0.076563 0.210610 -0.013646
5.12616 3.29275 3.48610 0.045758 -0.135134 -0.051419
18.92661 3.91772 3.48610 0.045758 0.135134 -0.051419
2.20679 5.07855 4.14434 0.141952 -0.106192 -0.001728
16.00724 2.13192 4.14434 0.141952 0.106192 -0.001728
4.54027 6.02187 9.33488 0.063683 0.062574 0.036145
18.34072 1.18860 9.33488 0.063683 -0.062574 0.036145
7.66144 6.19207 3.09555 -0.193043 0.033726 0.183344
21.46189 1.01840 3.09555 -0.193043 -0.033726 0.183344
10.12497 2.44060 7.93873 -0.040042 0.051859 0.014318
23.92542 4.76987 7.93873 -0.040042 -0.051859 0.014318
1.89276 1.13576 3.04949 0.007077 0.011823 -0.042197
15.69321 6.07471 3.04949 0.007077 -0.011823 -0.042197
10.70447 1.12667 9.95304 -0.051325 -0.026063 0.094030
24.50492 6.08380 9.95304 -0.051325 0.026063 0.094030
4.41258 4.91697 7.16721 -0.007175 0.020343 -0.048203
18.21303 2.29350 7.16721 -0.007175 -0.020343 -0.048203
27.47216 1.75897 4.32766 0.023368 0.002908 -0.122647
13.67171 5.45150 4.32766 0.023368 -0.002908 -0.122647
12.42748 1.79035 8.35666 -0.076478 -0.038006 0.074186
26.22793 5.42012 8.35666 -0.076478 0.038006 0.074186
2.37440 5.34122 8.46534 0.014800 0.011698 0.021136
16.17485 1.86925 8.46534 0.014800 -0.011698 0.021136
1.45738 0.14361 5.23129 0.035205 -0.004606 0.050293
15.25783 7.06686 5.23129 0.035205 0.004606 0.050293
10.75477 0.11168 7.72556 -0.020242 -0.026882 -0.011048
24.55522 7.09879 7.72556 -0.020242 0.026882 -0.011048
3.93223 3.63377 9.17379 0.007800 -0.014193 0.064053
17.73268 3.57670 9.17379 0.007800 0.014193 0.064053
11.14194 3.42226 5.60527 -0.097478 -0.040481 0.137659
24.94239 3.78821 5.60527 -0.097478 0.040481 0.137659
1.85900 0.64672 7.93502 0.005643 -0.049188 0.112282
15.65945 6.56375 7.93502 0.005643 0.049188 0.112282
10.29091 0.56311 5.13068 -0.003362 -0.062130 0.160288
24.09136 6.64736 5.13068 -0.003362 0.062130 0.160288
12.72654 4.14186 9.58938 -0.000148 -0.017932 -0.011442
26.52699 3.06861 9.58938 -0.000148 0.017932 -0.011442
26.96616 5.71995 5.82549 -0.028799 -0.053263 -0.021985
13.16571 1.49052 5.82549 -0.028799 0.053263 -0.021985
12.94786 5.92369 7.20495 -0.084227 -0.073102 0.018879
26.74831 1.28678 7.20495 -0.084227 0.073102 0.018879
1.75965 2.48977 10.24801 -0.040609 -0.066678 0.056354
15.56010 4.72070 10.24801 -0.040609 0.066678 0.056354
5.18519 6.34048 3.19128 0.226735 0.066041 -0.227875
18.98564 0.86999 3.19128 0.226735 -0.066041 -0.227875
7.37615 6.64164 9.99042 0.067129 0.140609 0.010174
21.17660 0.56883 9.99042 0.067129 -0.140609 0.010174
7.52795 2.78443 7.08184 -0.108729 0.075470 -0.008398
21.32840 4.42604 7.08184 -0.108729 -0.075470 -0.008398
7.45713 7.16951 7.41028 0.016505 -0.019965 0.000959
21.25758 0.04096 7.41028 0.016505 0.019965 0.000959
4.82265 7.15902 5.83369 0.110247 -0.003246 -0.070737
18.62310 0.05145 5.83369 0.110247 0.003246 -0.070737
7.02714 3.38671 10.42427 0.107452 -0.031541 -0.215324
20.82759 3.82376 10.42427 0.107452 0.031541 -0.215324
5.24073 1.37153 8.54219 -0.049245 0.063120 0.001526
19.04118 5.83894 8.54219 -0.049245 -0.063120 0.001526
6.93753 1.34833 4.65508 0.016915 -0.081942 0.078553
20.73798 5.86214 4.65508 0.016915 0.081942 0.078553
9.16306 4.94139 8.17575 -0.113899 0.049308 0.031012
22.96351 2.26908 8.17575 -0.113899 -0.049308 0.031012
13.44752 6.96229 9.90574 -0.008138 0.108611 0.002618
27.24797 0.24818 9.90574 -0.008138 -0.108611 0.002618
26.97421 6.60520 2.63559 -0.064459 -0.002694 0.029222
13.17376 0.60527 2.63559 -0.064459 0.002694 0.029222
1.36256 3.04317 6.64856 0.024014 -0.002363 -0.071076
15.16301 4.16730 6.64856 0.024014 0.002363 -0.071076
26.55331 0.52577 3.62055 0.002013 -0.147504 -0.096235
12.75286 6.68470 3.62055 0.002013 0.147504 -0.096235
1.47746 4.12327 7.82643 -0.029906 -0.022233 0.003003
15.27791 3.08720 7.82643 -0.029906 0.022233 0.003003
27.16340 3.29312 3.73644 -0.172957 0.055489 -0.029813
13.36295 3.91735 3.73644 -0.172957 -0.055489 -0.029813
26.30282 3.79312 2.53232 0.012231 0.052305 0.036712
12.50237 3.41735 2.53232 0.012231 -0.052305 0.036712
9.59677 3.01178 2.94582 -0.191541 -0.027372 0.048630
23.39722 4.19869 2.94582 -0.191541 0.027372 0.048630
23.85992 5.55886 2.32672 -0.026717 0.008764 0.008234
10.05947 1.65161 2.32672 -0.026717 -0.008764 0.008234
26.64480 1.85826 6.42104 -0.030028 -0.005232 0.032177
12.84435 5.35221 6.42104 -0.030028 0.005232 0.032177
3.79570 2.27907 5.95413 -0.019845 0.058214 -0.043051
17.59615 4.93140 5.95413 -0.019845 -0.058214 -0.043051
4.57256 3.58600 6.51049 0.022959 -0.017646 0.008188
18.37301 3.62447 6.51049 0.022959 0.017646 0.008188
6.11093 3.41194 3.35929 -0.116931 -0.010974 -0.147806
19.91138 3.79853 3.35929 -0.116931 0.010974 -0.147806
5.02683 2.79172 4.35819 0.044502 0.208943 0.026877
18.82728 4.41875 4.35819 0.044502 -0.208943 0.026877
1.82007 4.25672 4.54851 -0.026225 0.071650 0.033307
15.62052 2.95375 4.54851 -0.026225 -0.071650 0.033307
7.44775 2.14122 4.39055 0.151442 0.030478 0.039228
21.24820 5.06925 4.39055 0.151442 -0.030478 0.039228
10.78188 3.16029 6.50115 0.012855 -0.021977 -0.048494
24.58233 4.05018 6.50115 0.012855 0.021977 -0.048494
10.50799 4.07731 5.23324 -0.030800 0.063269 -0.009779
24.30844 3.13316 5.23324 -0.030800 -0.063269 -0.009779
2.06200 6.92645 8.24356 0.003803 0.030859 0.018280
15.86245 0.28402 8.24356 0.003803 -0.030859 0.018280
10.09840 6.88582 4.75008 -0.034895 0.028050 0.007523
23.89885 0.32465 4.75008 -0.034895 -0.028050 0.007523
12.62576 3.26868 9.09763 -0.001754 0.016599 0.009613
26.42621 3.94179 9.09763 -0.001754 -0.016599 0.009613
1.72330 0.53158 6.96577 0.016024 -0.016138 -0.100738
15.52375 6.67889 6.96577 0.016024 0.016138 -0.100738
10.33615 0.41191 6.12581 0.047534 0.029123 -0.096006
24.13660 6.79856 6.12581 0.047534 -0.029123 -0.096006
12.70515 3.91079 10.53150 0.036736 -0.017089 -0.004496
26.50560 3.29968 10.53150 0.036736 0.017089 -0.004496
-0.07173 6.52466 5.78859 0.063710 0.002367 -0.037773
13.72872 0.68581 5.78859 0.063710 -0.002367 -0.037773
12.07400 6.36935 7.39385 0.030072 0.045754 -0.034795
25.87445 0.84112 7.39385 0.030072 -0.045754 -0.034795
2.55022 2.98529 9.87963 0.002874 -0.024828 -0.000381
16.35067 4.22518 9.87963 0.002874 0.024828 -0.000381
12.96182 1.65598 6.79392 -0.030896 0.010784 -0.058816
26.76227 5.55449 6.79392 -0.030896 -0.010784 -0.058816
6.54345 6.23887 3.06929 -0.080527 0.081517 0.011096
20.34390 0.97160 3.06929 -0.080527 -0.081517 0.011096
6.51522 6.17938 10.05938 -0.104707 -0.044356 0.040296
20.31567 1.03109 10.05938 -0.104707 0.044356 0.040296
8.41408 2.53746 7.44594 0.119955 -0.052775 0.058645
22.21453 4.67301 7.44594 0.119955 0.052775 0.058645
4.87668 -0.06789 2.74018 -0.073797 0.061549 0.048756
18.67713 0.06789 2.74018 -0.073797 -0.061549 0.048756
7.31522 0.22175 10.55798 0.021982 -0.071472 -0.079288
21.11567 6.98872 10.55798 0.021982 0.071472 -0.079288
7.58733 3.72702 6.83213 -0.064187 -0.049110 0.033994
21.38778 3.48345 6.83213 -0.064187 0.049110 0.033994
7.69293 6.33380 6.96659 -0.020154 0.047417 0.056539
21.49338 0.87667 6.96659 -0.020154 -0.047417 0.056539
4.66373 6.31755 6.35663 0.065318 -0.013760 0.085134
18.46418 0.89292 6.35663 0.065318 0.013760 0.085134
6.45351 2.70158 10.03153 0.034530 0.150536 -0.096116
20.25396 4.50889 10.03153 0.034530 -0.150536 -0.096116
7.48313 6.99528 8.40995 -0.051245 -0.048525 -0.074293
21.28358 0.21519 8.40995 -0.051245 0.048525 -0.074293
5.13298 6.89710 4.93060 -0.095870 0.075461 0.102025
18.93343 0.31337 4.93060 -0.095870 -0.075461 0.102025
7.53671 3.74200 9.66464 -0.070017 -0.054778 0.211531
21.33716 3.46847 9.66464 -0.070017 0.054778 0.211531
4.77243 0.54737 8.82902 0.098547 -0.034931 0.044178
18.57288 6.66310 8.82902 0.098547 0.034931 0.044178
7.41555 0.57976 4.27983 0.010941 0.002391 -0.014833
21.21600 6.63071 4.27983 0.010941 -0.002391 -0.014833
9.75668 4.22806 8.48665 -0.016136 -0.044643 -0.104905
23.55713 2.98241 8.48665 -0.016136 0.044643 -0.104905
1.85423 5.93561 4.55951 -0.068369 -0.005372 0.089761
15.65468 1.27486 4.55951 -0.068369 0.005372 0.089761
9.57329 5.78647 8.44713 0.028172 -0.017507 -0.080782
23.37374 1.42400 8.44713 0.028172 0.017507 -0.080782
4.67734 2.16774 8.74251 -0.009245 -0.053505 -0.033188
18.47779 5.04273 8.74251 -0.009245 0.053505 -0.033188
12.56170 6.88197 10.31252 0.042892 -0.017264 -0.006031
26.36215 0.32850 10.31252 0.042892 0.017264 -0.006031
13.34172 0.58424 9.36661 0.004129 -0.085655 0.021253
27.14217 6.62623 9.36661 0.004129 0.085655 0.021253
15.92090 5.36303 10.88096 -0.044293 0.000857 -0.038037
2.12045 1.84744 10.88096 -0.044293 -0.000857 -0.038037
11.74114 1.84712 4.42495 -0.019696 0.046273 0.088595
25.54159 5.36335 4.42495 -0.019696 -0.046273 0.088595
4.05216 4.89675 3.65591 0.004814 0.066968 0.101844
17.85261 2.31372 3.65591 0.004814 -0.066968 0.101844
6.14833 1.31858 6.69150 0.028707 -0.011869 -0.039585
19.94878 5.89189 6.69150 0.028707 0.011869 -0.039585
14.19730 5.37401 8.78280 0.030534 -0.024987 -0.118491
0.39685 1.83646 8.78280 0.030534 0.024987 -0.118491
-----------------------------------------------------------------------------------
total drift: 0.001017 -0.000000 -0.005563
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1010.4090969308 eV
energy without entropy= -1010.4090969308 energy(sigma->0) = -1010.40909693
d Force = 0.7471369E-01[ 0.442E-01, 0.105E+00] d Energy = 0.7505294E-01-0.339E-03
d Force =-0.2707721E+02[-0.265E+02,-0.276E+02] d Ewald =-0.2707535E+02-0.186E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.075053 1 .order -0.074714 -0.105257 -0.044170
(g-gl).g = 0.301E+00 g.g = 0.299E+00 gl.gl = 0.260E+00
g(Force) = 0.299E+00 g(Stress)= 0.000E+00 ortho = 0.124E-03
gamma = 1.16080
trial = 0.35147
opt step = 0.59210 (harmonic = 0.60561) maximal distance =0.03507697
next E = -1010.424326 (d E = -0.09028)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 63( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1733002E-01 (-0.1559815E+01)
number of electron 639.9999986 magnetization
augmentation part 48.6697398 magnetization
free energy = -0.100068660339E+04 energy without entropy= -0.100068660339E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 63( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.2762102E-01 (-0.3053957E-01)
number of electron 639.9999986 magnetization
augmentation part 48.6738242 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0560
1.0560
free energy = -0.100071422441E+04 energy without entropy= -0.100071422441E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 63( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1955648E-02 (-0.5814051E-03)
number of electron 639.9999986 magnetization
augmentation part 48.6724374 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4892
1.0309 1.9474
free energy = -0.100071226876E+04 energy without entropy= -0.100071226876E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 63( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.3783017E-03 (-0.3704834E-03)
number of electron 639.9999986 magnetization
augmentation part 48.6731025 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4196
2.2745 0.9922 0.9922
free energy = -0.100071189046E+04 energy without entropy= -0.100071189046E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 63( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.2363433E-04 (-0.6842958E-04)
number of electron 639.9999986 magnetization
augmentation part 48.6728301 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3660
2.4164 1.1274 1.1274 0.7928
free energy = -0.100071191409E+04 energy without entropy= -0.100071191409E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 63( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2909984E-04 (-0.1557305E-04)
number of electron 639.9999986 magnetization
augmentation part 48.6725824 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3484
2.4975 1.1351 1.1351 0.9871 0.9871
free energy = -0.100071194319E+04 energy without entropy= -0.100071194319E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 63( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2459096E-04 (-0.1366727E-05)
number of electron 639.9999986 magnetization
augmentation part 48.6727348 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4229
2.5508 1.9639 1.0821 0.9113 1.0145 1.0145
free energy = -0.100071196778E+04 energy without entropy= -0.100071196778E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 63( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.4169575E-04 (-0.1097647E-05)
number of electron 639.9999986 magnetization
augmentation part 48.6727506 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3937
2.5361 2.1453 1.0433 1.0118 1.0118 1.0036 1.0036
free energy = -0.100071200948E+04 energy without entropy= -0.100071200948E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 63( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.2514974E-04 (-0.6121378E-06)
number of electron 639.9999986 magnetization
augmentation part 48.6727406 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3587
2.3976 2.3976 1.0701 1.0701 1.1429 1.1429 0.7608 0.8872
free energy = -0.100071203463E+04 energy without entropy= -0.100071203463E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 63( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.2432721E-04 (-0.1397154E-06)
number of electron 639.9999986 magnetization
augmentation part 48.6727509 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4939
2.6980 2.6980 1.8543 1.3534 1.0507 1.0507 1.0186 0.8607 0.8607
free energy = -0.100071205896E+04 energy without entropy= -0.100071205896E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 63( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.3436560E-04 (-0.2110139E-06)
number of electron 639.9999986 magnetization
augmentation part 48.6727612 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5544
3.7287 2.5744 2.0052 1.0811 1.0811 1.1180 1.1180 1.0842 0.8764 0.8764
free energy = -0.100071209332E+04 energy without entropy= -0.100071209332E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 63( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1476209E-04 (-0.2033308E-06)
number of electron 639.9999986 magnetization
augmentation part 48.6727345 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5048
4.1675 2.5564 1.9143 1.1025 1.1025 1.1929 1.1929 0.9590 0.8910 0.8910
0.5830
free energy = -0.100071210808E+04 energy without entropy= -0.100071210808E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 63( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.6407761E-05 ( 0.5673805E-07)
number of electron 639.9999986 magnetization
augmentation part 48.6727345 magnetization
free energy = -0.100071211449E+04 energy without entropy= -0.100071211449E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.4861 2 -99.4861 3 -98.7422 4 -98.7422 5 -98.3122
6 -98.3122 7 -98.4848 8 -98.4848 9 -78.5608 10 -78.5608
11 -78.8599 12 -78.8599 13 -79.1574 14 -79.1574 15 -79.1635
16 -79.1635 17 -79.4131 18 -79.4131 19 -78.3775 20 -78.3775
21 -79.2873 22 -79.2873 23 -79.9175 24 -79.9175 25 -79.3707
26 -79.3707 27 -79.9280 28 -79.9280 29 -79.8849 30 -79.8849
31 -77.9615 32 -77.9615 33 -79.7311 34 -79.7311 35 -78.1084
36 -78.1084 37 -78.0647 38 -78.0647 39 -77.6582 40 -77.6582
41 -78.3097 42 -78.3097 43 -78.4621 44 -78.4621 45 -78.1482
46 -78.1482 47 -78.1042 48 -78.1042 49 -78.5826 50 -78.5826
51 -78.0952 52 -78.0952 53 -78.1388 54 -78.1388 55 -78.8934
56 -78.8934 57 -78.3114 58 -78.3114 59 -78.8217 60 -78.8217
61 -78.8600 62 -78.8600 63 -78.5733 64 -78.5733 65 -78.5895
66 -78.5895 67 -78.9472 68 -78.9472 69 -79.0832 70 -79.0832
71 -78.4330 72 -78.4330 73 -78.8900 74 -78.8900 75 -78.4723
76 -78.4723 77 -78.8242 78 -78.8242 79 -77.3595 80 -77.3595
81 -78.7131 82 -78.7131 83 -79.5216 84 -79.5216 85 -77.7786
86 -77.7786 87 -79.0360 88 -79.0360 89 -43.4038 90 -43.4038
91 -42.1003 92 -42.1003 93 -42.3334 94 -42.3334 95 -41.6139
96 -41.6139 97 -42.2147 98 -42.2147 99 -43.3441 100 -43.3441
101 -43.3371 102 -43.3371 103 -43.8569 104 -43.8569 105 -42.4654
106 -42.4654 107 -42.8741 108 -42.8741 109 -41.9267 110 -41.9267
111 -43.1318 112 -43.1318 113 -42.8643 114 -42.8643 115 -43.1107
116 -43.1107 117 -43.2319 118 -43.2319 119 -42.0792 120 -42.0792
121 -42.5027 122 -42.5027 123 -41.5414 124 -41.5414 125 -42.4931
126 -42.4931 127 -41.7868 128 -41.7868 129 -41.9970 130 -41.9970
131 -41.8587 132 -41.8587 133 -42.9676 134 -42.9676 135 -42.1979
136 -42.1979 137 -41.7757 138 -41.7757 139 -41.9744 140 -41.9744
141 -41.6795 142 -41.6795 143 -41.7430 144 -41.7430 145 -42.0134
146 -42.0134 147 -42.1428 148 -42.1428 149 -43.4803 150 -43.4803
151 -42.3580 152 -42.3580 153 -42.6043 154 -42.6043 155 -42.3482
156 -42.3482 157 -41.9637 158 -41.9637 159 -41.3588 160 -41.3588
161 -41.2970 162 -41.2970 163 -42.5742 164 -42.5742 165 -41.2524
166 -41.2524 167 -42.0610 168 -42.0610 169 -43.2293 170 -43.2293
171 -41.5932 172 -41.5932 173 -42.5181 174 -42.5181 175 -41.5816
176 -41.5816 177 -42.0181 178 -42.0181 179 -42.8165 180 -42.8165
181 -42.2499 182 -42.2499 183 -43.0140 184 -43.0140 185 -42.9324
186 -42.9324 187 -44.8283 188 -44.8283 189 -42.8074 190 -42.8074
191 -42.4405 192 -42.4405
E-fermi : -3.7119 XC(G=0): -3.5656 alpha+bet : -2.5444
Fermi energy: -3.7119355529
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.9303 2.00000
2 -27.9303 2.00000
3 -27.0709 2.00000
4 -27.0709 2.00000
5 -26.8492 2.00000
6 -26.8492 2.00000
7 -26.6898 2.00000
8 -26.6898 2.00000
9 -24.6452 2.00000
10 -24.6448 2.00000
11 -24.6087 2.00000
12 -24.6081 2.00000
13 -24.3237 2.00000
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323 0.6196 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
43.575 50.050 0.008 -0.015 0.002 0.011 -0.020 0.003
50.050 57.490 0.010 -0.017 0.002 0.013 -0.023 0.003
0.008 0.010 8.863 0.002 0.002 12.004 0.003 0.002
-0.015 -0.017 0.002 8.866 -0.002 0.003 12.007 -0.003
0.002 0.002 0.002 -0.002 8.873 0.002 -0.003 12.016
0.011 0.013 12.004 0.003 0.002 16.276 0.004 0.003
-0.020 -0.023 0.003 12.007 -0.003 0.004 16.281 -0.004
0.003 0.003 0.002 -0.003 12.016 0.003 -0.004 16.293
total augmentation occupancy for first ion, spin component: 1
57.463 -45.854 -0.511 1.379 0.397 0.380 -0.959 -0.223
-45.854 37.519 0.398 -1.089 -0.328 -0.304 0.769 0.180
-0.511 0.398 9.057 0.705 0.481 -4.505 -0.425 -0.294
1.379 -1.089 0.705 9.827 -0.658 -0.425 -4.967 0.403
0.397 -0.328 0.481 -0.658 11.026 -0.294 0.403 -5.697
0.380 -0.304 -4.505 -0.425 -0.294 2.394 0.261 0.179
-0.959 0.769 -0.425 -4.967 0.403 0.261 2.677 -0.249
-0.223 0.180 -0.294 0.403 -5.697 0.179 -0.249 3.122
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102416
Edisp (eV): -9.71208
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 137939.02773140241.55962************ 0.00000 0.00000 -191.27349
Hartree148314.32264149289.88114************ -0.00000 -0.00000 39.22218
E(xc) -2945.74859 -2937.10016 -2943.00745 -0.00000 0.00000 -0.91512
Local ************************281289.01814 0.00000 0.00000 85.95126
n-local -1694.45222 -1692.22849 -1691.31634 -0.00000 -0.00000 -5.54045
augment 435.82417 410.82755 428.30122 0.00000 0.00000 4.43230
Kinetic 12431.04128 12057.04166 12311.16325 0.00000 0.00000 68.03922
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.40407 -12.64498 -10.25757 -0.00000 0.00000 -0.14334
-------------------------------------------------------------------------------------
Total -6.85332 -4.50131 -4.07132 0.00000 0.00000 -0.22744
in kB -2.39882 -1.57556 -1.42505 0.00000 0.00000 -0.07961
external pressure = -1.80 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.821E+02 0.608E-10 0.218E+02 -.797E-12 -.490E-12 -.160E-10 -.821E+02 0.000E+00 -.218E+02 -.135E-02 0.435E-12 0.275E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.06309 5.01941 4.05495 -0.138219 -0.135711 -0.134307
21.86354 2.19106 4.05495 -0.138219 0.135711 -0.134307
1.34027 1.38190 4.37206 -0.203012 0.214132 0.093509
15.14072 5.82857 4.37206 -0.203012 -0.214132 0.093509
10.96446 1.35658 8.54859 0.065819 0.103662 -0.341809
24.76491 5.85389 8.54859 0.065819 -0.103662 -0.341809
3.82725 4.99226 8.57274 0.060502 -0.146033 -0.100095
17.62770 2.21821 8.57274 0.060502 0.146033 -0.100095
2.03994 2.51963 5.08298 0.028978 -0.054272 -0.032339
15.84039 4.69084 5.08298 0.028978 0.054272 -0.032339
7.18345 5.07558 5.21952 -0.082575 0.062479 0.230962
20.98390 2.13489 5.21952 -0.082575 -0.062479 0.230962
9.48701 5.22247 4.34403 0.099225 -0.007199 -0.170712
23.28746 1.98800 4.34403 0.099225 0.007199 -0.170712
7.83864 3.74935 3.28605 0.194445 -0.120377 0.150529
21.63909 3.46112 3.28605 0.194445 0.120377 0.150529
26.21211 6.90030 3.16021 0.093897 0.148492 0.054559
12.41166 0.31017 3.16021 0.093897 -0.148492 0.054559
0.96730 3.32455 7.50529 -0.027469 0.146845 0.055813
14.76775 3.88592 7.50529 -0.027469 -0.146845 0.055813
26.79446 4.12467 3.29494 0.129696 -0.253894 -0.049950
12.99401 3.08580 3.29494 0.129696 0.253894 -0.049950
10.37502 2.42150 2.82319 0.126362 -0.256721 -0.174921
24.17547 4.78897 2.82319 0.126362 0.256721 -0.174921
4.68853 2.69571 5.99142 -0.028048 -0.269445 0.001055
18.48898 4.51476 5.99142 -0.028048 0.269445 0.001055
5.13330 3.29854 3.48995 0.118550 -0.219084 0.056865
18.93375 3.91193 3.48995 0.118550 0.219084 0.056865
2.20939 5.07926 4.15049 0.108982 -0.063297 0.021374
16.00984 2.13121 4.15049 0.108982 0.063297 0.021374
4.54007 6.02278 9.33411 0.081222 0.113677 0.080263
18.34052 1.18769 9.33411 0.081222 -0.113677 0.080263
7.65422 6.18766 3.09394 -0.130488 0.134564 0.131994
21.45467 1.02281 3.09394 -0.130488 -0.134564 0.131994
10.12301 2.44308 7.94275 0.028521 -0.047159 0.083534
23.92346 4.76739 7.94275 0.028521 0.047159 0.083534
1.89425 1.13506 3.05044 0.051103 0.001812 -0.112010
15.69470 6.07541 3.05044 0.051103 -0.001812 -0.112010
10.70649 1.11990 9.95279 -0.057777 -0.036304 0.190706
24.50694 6.09057 9.95279 -0.057777 0.036304 0.190706
4.41594 4.91723 7.16643 -0.056766 0.024150 0.025929
18.21639 2.29324 7.16643 -0.056766 -0.024150 0.025929
27.46899 1.75810 4.32493 0.170664 -0.024667 -0.132057
13.66854 5.45237 4.32493 0.170664 0.024667 -0.132057
12.42745 1.79132 8.35381 -0.113020 -0.052992 0.131507
26.22790 5.41915 8.35381 -0.113020 0.052992 0.131507
2.37551 5.34075 8.46424 -0.049200 0.055545 0.024405
16.17596 1.86972 8.46424 -0.049200 -0.055545 0.024405
1.45695 0.14455 5.23325 0.046482 0.032065 0.013434
15.25740 7.06592 5.23325 0.046482 -0.032065 0.013434
10.75476 0.11282 7.72160 -0.018052 -0.004967 0.041736
24.55521 7.09765 7.72160 -0.018052 0.004967 0.041736
3.93188 3.63420 9.17384 0.007662 0.037052 0.061265
17.73233 3.57627 9.17384 0.007662 -0.037052 0.061265
11.13928 3.42225 5.60722 -0.047685 -0.069542 0.130152
24.93973 3.78822 5.60722 -0.047685 0.069542 0.130152
1.85856 0.64871 7.93655 0.024206 -0.059989 0.188875
15.65901 6.56176 7.93655 0.024206 0.059989 0.188875
10.29084 0.56074 5.12942 0.002158 -0.059537 0.162888
24.09129 6.64973 5.12942 0.002158 0.059537 0.162888
12.72496 4.14387 9.58823 -0.011138 -0.074724 0.069320
26.52541 3.06660 9.58823 -0.011138 0.074724 0.069320
26.96644 5.71744 5.82448 -0.002045 -0.017203 -0.027363
13.16599 1.49303 5.82448 -0.002045 0.017203 -0.027363
12.94889 5.92226 7.20161 -0.051446 -0.055147 0.076106
26.74934 1.28821 7.20161 -0.051446 0.055147 0.076106
1.75698 2.49097 10.24735 -0.060484 -0.265598 0.243376
15.55743 4.71950 10.24735 -0.060484 0.265598 0.243376
5.18036 6.34783 3.18972 0.296247 -0.098802 -0.130993
18.98081 0.86264 3.18972 0.296247 0.098802 -0.130993
7.37641 6.63947 9.99156 0.108338 0.172602 0.005668
21.17686 0.57100 9.99156 0.108338 -0.172602 0.005668
7.52786 2.78515 7.08019 -0.116444 0.020468 0.004409
21.32831 4.42532 7.08019 -0.116444 -0.020468 0.004409
7.45779 7.16841 7.41039 0.016411 -0.021327 0.031576
21.25824 0.04206 7.41039 0.016411 0.021327 0.031576
4.83156 7.15820 5.83165 0.072870 -0.027151 -0.020876
18.63201 0.05227 5.83165 0.072870 0.027151 -0.020876
7.03228 3.37932 10.42784 -0.044828 -0.192850 -0.332524
20.83273 3.83115 10.42784 -0.044828 0.192850 -0.332524
5.24402 1.37288 8.54688 -0.063839 -0.090201 0.002888
19.04447 5.83759 8.54688 -0.063839 0.090201 0.002888
6.94639 1.34665 4.65962 -0.055002 -0.141545 0.106882
20.74684 5.86382 4.65962 -0.055002 0.141545 0.106882
9.15216 4.94157 8.16832 -0.084328 0.072655 0.044193
22.95261 2.26890 8.16832 -0.084328 -0.072655 0.044193
13.44701 6.95938 9.90432 -0.042924 0.132603 0.013267
27.24746 0.25109 9.90432 -0.042924 -0.132603 0.013267
26.97839 6.59928 2.63877 -0.030109 -0.016745 -0.000956
13.17794 0.61119 2.63877 -0.030109 0.016745 -0.000956
1.36057 3.04459 6.64668 0.013037 0.005830 -0.048135
15.16102 4.16588 6.64668 0.013037 -0.005830 -0.048135
26.55474 0.52355 3.61809 0.004500 -0.147544 -0.095552
12.75429 6.68692 3.61809 0.004500 0.147544 -0.095552
1.47619 4.12406 7.82612 -0.033800 -0.033232 -0.008299
15.27664 3.08641 7.82612 -0.033800 0.033232 -0.008299
27.15933 3.28996 3.73003 -0.175469 0.056574 -0.031812
13.35888 3.92051 3.73003 -0.175469 -0.056574 -0.031812
26.29404 3.79140 2.52857 0.017781 0.054622 0.041186
12.49359 3.41907 2.52857 0.017781 -0.054622 0.041186
9.59875 3.01035 2.93790 -0.290899 0.033927 0.071837
23.39920 4.20012 2.93790 -0.290899 -0.033927 0.071837
23.85857 5.56894 2.33216 0.009386 -0.103917 0.073568
10.05812 1.64153 2.33216 0.009386 0.103917 0.073568
26.64091 1.86551 6.42393 -0.039280 0.016122 -0.011712
12.84046 5.34496 6.42393 -0.039280 -0.016122 -0.011712
3.79637 2.27313 5.95799 0.066641 0.092915 -0.056589
17.59682 4.93734 5.95799 0.066641 -0.092915 -0.056589
4.57275 3.58024 6.50960 0.035083 0.024703 0.022852
18.37320 3.63023 6.50960 0.035083 -0.024703 0.022852
6.12132 3.41780 3.36445 -0.196748 -0.020628 -0.140365
19.92177 3.79267 3.36445 -0.196748 0.020628 -0.140365
5.03276 2.79028 4.36260 0.056926 0.289722 -0.095408
18.83321 4.42019 4.36260 0.056926 -0.289722 -0.095408
1.81504 4.25893 4.55076 -0.003363 0.085740 0.020127
15.61549 2.95154 4.55076 -0.003363 -0.085740 0.020127
7.45445 2.13857 4.39672 0.206384 0.113878 0.007318
21.25490 5.07190 4.39672 0.206384 -0.113878 0.007318
10.78445 3.15944 6.50403 -0.002785 -0.035878 -0.024764
24.58490 4.05103 6.50403 -0.002785 0.035878 -0.024764
10.50370 4.07646 5.24011 -0.058332 0.094050 -0.036908
24.30415 3.13401 5.24011 -0.058332 -0.094050 -0.036908
2.06513 6.93018 8.24873 -0.009682 0.047610 -0.003397
15.86558 0.28029 8.24873 -0.009682 -0.047610 -0.003397
10.09750 6.88207 4.75210 -0.031565 0.035415 -0.000074
23.89795 0.32840 4.75210 -0.031565 -0.035415 -0.000074
12.62290 3.27032 9.09592 0.002010 0.033543 0.012489
26.42335 3.94015 9.09592 0.002010 -0.033543 0.012489
1.72218 0.53090 6.96909 0.005557 -0.025996 -0.163215
15.52263 6.67957 6.96909 0.005557 0.025996 -0.163215
10.33547 0.41141 6.12498 0.052492 0.038753 -0.101123
24.13592 6.79906 6.12498 0.052492 -0.038753 -0.101123
12.70988 3.90944 10.53149 0.036354 0.008015 -0.085055
26.51033 3.30103 10.53149 0.036354 -0.008015 -0.085055
-0.07043 6.52256 5.78567 0.039570 -0.025423 -0.038450
13.73002 0.68791 5.78567 0.039570 0.025423 -0.038450
12.07759 6.36961 7.39386 0.000316 0.052824 -0.046627
25.87804 0.84086 7.39386 0.000316 -0.052824 -0.046627
2.54476 2.98699 9.88299 0.101648 0.030945 -0.048889
16.34521 4.22348 9.88299 0.101648 -0.030945 -0.048889
12.96309 1.65594 6.79366 -0.038622 0.015118 -0.069331
26.76354 5.55453 6.79366 -0.038622 -0.015118 -0.069331
6.53572 6.24065 3.07161 -0.107987 0.071763 0.003521
20.33617 0.96982 3.07161 -0.107987 -0.071763 0.003521
6.51480 6.18117 10.06216 -0.144226 -0.067937 0.043619
20.31525 1.02930 10.06216 -0.144226 0.067937 0.043619
8.41408 2.53973 7.44461 0.126773 -0.063875 0.067623
22.21453 4.67074 7.44461 0.126773 0.063875 0.067623
4.87478 -0.06209 2.74122 -0.133577 0.191125 -0.027860
18.67523 0.06209 2.74122 -0.133577 -0.191125 -0.027860
7.31837 0.22231 10.55587 0.020511 -0.069709 -0.079567
21.11882 6.98816 10.55587 0.020511 0.069709 -0.079567
7.58467 3.72802 6.83660 -0.063129 0.014939 0.016267
21.38512 3.48245 6.83660 -0.063129 -0.014939 0.016267
7.69380 6.33281 6.96592 -0.026607 0.056556 0.069184
21.49425 0.87766 6.96592 -0.026607 -0.056556 0.069184
4.66714 6.31739 6.35602 0.079581 0.004471 0.068576
18.46759 0.89308 6.35602 0.079581 -0.004471 0.068576
6.44276 2.71463 10.01114 0.181631 0.299557 0.027233
20.24321 4.49584 10.01114 0.181631 -0.299557 0.027233
7.48185 6.99460 8.41102 -0.044499 -0.057075 -0.106954
21.28230 0.21587 8.41102 -0.044499 0.057075 -0.106954
5.14063 6.89575 4.92878 -0.090510 0.077064 0.082753
18.94108 0.31472 4.92878 -0.090510 -0.077064 0.082753
7.54393 3.74874 9.67630 -0.061626 -0.048532 0.209950
21.34438 3.46173 9.67630 -0.061626 0.048532 0.209950
4.77793 0.54445 8.83459 0.150240 0.048900 0.010147
18.57838 6.66602 8.83459 0.150240 -0.048900 0.010147
7.42047 0.57894 4.27926 0.020737 -0.012697 -0.021593
21.22092 6.63153 4.27926 0.020737 0.012697 -0.021593
9.74905 4.22740 8.47224 -0.020926 -0.043189 -0.101278
23.54950 2.98307 8.47224 -0.020926 0.043189 -0.101278
1.85084 5.93877 4.56018 -0.030640 -0.052954 0.072717
15.65129 1.27170 4.56018 -0.030640 0.052954 0.072717
9.56606 5.78663 8.43670 0.016271 -0.043939 -0.088589
23.36651 1.42384 8.43670 0.016271 0.043939 -0.088589
4.67642 2.16386 8.74604 -0.048186 0.010836 -0.027094
18.47687 5.04661 8.74604 -0.048186 -0.010836 -0.027094
12.55847 6.88008 10.30699 0.069060 -0.020749 -0.011273
26.35892 0.33039 10.30699 0.069060 0.020749 -0.011273
13.34445 0.58350 9.36767 0.009566 -0.094918 0.020049
27.14490 6.62697 9.36767 0.009566 0.094918 0.020049
15.92092 5.37163 10.87531 -0.118093 -0.141731 -0.167977
2.12047 1.83884 10.87531 -0.118093 0.141731 -0.167977
11.74111 1.84743 4.42201 -0.033198 0.050916 0.118176
25.54156 5.36304 4.42201 -0.033198 -0.050916 0.118176
4.05841 4.89785 3.67017 -0.014586 0.101121 0.093226
17.85886 2.31262 3.67017 -0.014586 -0.101121 0.093226
6.15113 1.31796 6.69187 0.038422 -0.016563 -0.032922
19.95158 5.89251 6.69187 0.038422 0.016563 -0.032922
14.19524 5.37220 8.78298 0.040415 -0.026362 -0.149733
0.39479 1.83827 8.78298 0.040415 0.026362 -0.149733
-----------------------------------------------------------------------------------
total drift: 0.001279 0.000000 -0.006199
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1010.4241987403 eV
energy without entropy= -1010.4241987403 energy(sigma->0) = -1010.42419874
d Force = 0.1494399E-01[-0.353E-03, 0.302E-01] d Energy = 0.1510181E-01-0.158E-03
d Force =-0.1792382E+02[-0.177E+02,-0.182E+02] d Ewald =-0.1792296E+02-0.858E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 64( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.3895115E-02 (-0.4049333E+01)
number of electron 639.9999995 magnetization
augmentation part 48.6815348 magnetization
free energy = -0.100070821297E+04 energy without entropy= -0.100070821297E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 64( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.7210980E-01 (-0.7896244E-01)
number of electron 639.9999995 magnetization
augmentation part 48.6896473 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0243
1.0243
free energy = -0.100078032277E+04 energy without entropy= -0.100078032277E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 64( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.5243350E-02 (-0.1394707E-02)
number of electron 639.9999995 magnetization
augmentation part 48.6829350 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5142
1.0436 1.9849
free energy = -0.100077507942E+04 energy without entropy= -0.100077507942E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 64( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1246720E-02 (-0.1062166E-02)
number of electron 639.9999995 magnetization
augmentation part 48.6830944 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4260
2.2750 1.0015 1.0015
free energy = -0.100077383270E+04 energy without entropy= -0.100077383270E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 64( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1098526E-03 (-0.1973403E-03)
number of electron 639.9999995 magnetization
augmentation part 48.6833151 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3719
2.3905 1.1428 1.1428 0.8114
free energy = -0.100077394256E+04 energy without entropy= -0.100077394256E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 64( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.6630516E-04 (-0.4082292E-04)
number of electron 639.9999995 magnetization
augmentation part 48.6829866 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3450
2.4548 1.1381 1.1381 0.9970 0.9970
free energy = -0.100077400886E+04 energy without entropy= -0.100077400886E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 64( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.6296887E-04 (-0.4513827E-05)
number of electron 639.9999995 magnetization
augmentation part 48.6832348 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4023
2.5666 1.7352 1.1926 0.9045 1.0073 1.0073
free energy = -0.100077407183E+04 energy without entropy= -0.100077407183E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 64( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1086953E-03 (-0.3377268E-05)
number of electron 639.9999995 magnetization
augmentation part 48.6832499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3682
2.6351 1.9957 1.0592 0.9946 0.9946 0.9492 0.9492
free energy = -0.100077418052E+04 energy without entropy= -0.100077418052E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 64( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.6196427E-04 (-0.8893105E-06)
number of electron 639.9999995 magnetization
augmentation part 48.6833057 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3954
2.5567 2.2646 1.2260 1.2260 1.0586 1.0586 0.8865 0.8865
free energy = -0.100077424249E+04 energy without entropy= -0.100077424249E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 64( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.8358109E-04 (-0.1048776E-05)
number of electron 639.9999995 magnetization
augmentation part 48.6833244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5009
3.1038 2.5623 1.7734 1.0010 1.0010 1.2687 0.8903 0.9541 0.9541
free energy = -0.100077432607E+04 energy without entropy= -0.100077432607E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 64( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.9101207E-04 (-0.7716787E-06)
number of electron 639.9999995 magnetization
augmentation part 48.6833227 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5782
4.0431 2.6049 1.9638 1.0654 1.0654 1.1696 1.1696 0.9448 0.8779 0.8779
free energy = -0.100077441708E+04 energy without entropy= -0.100077441708E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 64( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.4400095E-04 (-0.5033952E-06)
number of electron 639.9999995 magnetization
augmentation part 48.6833178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5156
4.3936 2.5795 1.9581 1.0706 1.0706 1.1977 1.1977 0.9139 0.9139 0.6877
0.6877
free energy = -0.100077446108E+04 energy without entropy= -0.100077446108E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 64( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1386848E-04 ( 0.1375080E-07)
number of electron 639.9999995 magnetization
augmentation part 48.6833341 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5552
4.6611 2.6702 1.9478 1.0570 1.0570 1.2310 1.2310 1.0689 1.0689 0.9319
0.9319 0.8055
free energy = -0.100077447495E+04 energy without entropy= -0.100077447495E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 64( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1819016E-04 ( 0.5253692E-07)
number of electron 639.9999995 magnetization
augmentation part 48.6833384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6260
5.3891 2.6803 2.0318 1.4988 1.4988 1.1420 1.1420 1.0240 1.0240 0.8948
0.8948 0.9591 0.9591
free energy = -0.100077449314E+04 energy without entropy= -0.100077449314E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 64( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.1778851E-04 ( 0.4501693E-07)
number of electron 639.9999995 magnetization
augmentation part 48.6833451 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6916
6.0243 2.8190 2.3959 1.2947 1.2947 1.5076 1.5076 1.0641 1.0641 1.0396
1.0396 0.8756 0.8779 0.8779
free energy = -0.100077451093E+04 energy without entropy= -0.100077451093E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 64( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.9661395E-05 ( 0.9414817E-07)
number of electron 639.9999995 magnetization
augmentation part 48.6833451 magnetization
free energy = -0.100077452059E+04 energy without entropy= -0.100077452059E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.4916 2 -99.4916 3 -98.7583 4 -98.7583 5 -98.3222
6 -98.3222 7 -98.5126 8 -98.5126 9 -78.6090 10 -78.6090
11 -78.8317 12 -78.8317 13 -79.1591 14 -79.1591 15 -79.1947
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102394
Edisp (eV): -9.72288
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 137971.39210140268.36747************ 0.00000 -0.00000 -176.57010
Hartree148322.06253149298.56565************ -0.00000 -0.00000 41.86208
E(xc) -2945.76186 -2937.18298 -2943.20009 0.00000 0.00000 -0.88236
Local ************************281330.99939 -0.00000 -0.00000 71.70838
n-local -1694.59486 -1692.66852 -1692.86975 0.00000 -0.00000 -5.17476
augment 435.64009 410.82608 428.65148 0.00000 -0.00000 4.26658
Kinetic 12426.85233 12056.26225 12317.41151 0.00000 -0.00000 65.28551
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.41983 -12.62659 -10.27175 -0.00000 0.00000 -0.12111
-------------------------------------------------------------------------------------
Total -7.36282 -3.44259 -3.99478 0.00000 0.00000 0.37423
in kB -2.57715 -1.20498 -1.39826 0.00000 0.00000 0.13099
external pressure = -1.73 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.685E+02 0.158E+02 -.187E+03 -.760E+02 -.165E+02 0.190E+03 0.752E+01 0.713E+00 -.345E+01 -.171E-04 0.711E-05 -.814E-05
0.685E+02 -.158E+02 -.187E+03 -.760E+02 0.165E+02 0.190E+03 0.752E+01 -.713E+00 -.345E+01 -.171E-04 -.711E-05 -.814E-05
-.149E+02 -.555E+02 -.948E+02 0.142E+02 0.620E+02 0.907E+02 0.608E+00 -.650E+01 0.414E+01 -.281E-04 0.835E-05 0.179E-04
-.149E+02 0.555E+02 -.948E+02 0.142E+02 -.620E+02 0.907E+02 0.608E+00 0.650E+01 0.414E+01 -.281E-04 -.835E-05 0.179E-04
-.330E+02 -.594E+02 -.205E+03 0.360E+02 0.651E+02 0.211E+03 -.301E+01 -.572E+01 -.537E+01 0.104E-04 0.539E-05 0.223E-04
-.330E+02 0.594E+02 -.205E+03 0.360E+02 -.651E+02 0.211E+03 -.301E+01 0.572E+01 -.537E+01 0.104E-04 -.539E-05 0.223E-04
0.482E+01 -.111E+01 0.173E+03 -.433E+01 0.100E+01 -.172E+03 -.529E+00 0.166E+00 -.822E+00 -.511E-04 -.562E-05 -.158E-04
0.482E+01 0.111E+01 0.173E+03 -.433E+01 -.100E+01 -.172E+03 -.529E+00 -.166E+00 -.822E+00 -.511E-04 0.562E-05 -.158E-04
0.250E+02 0.402E+01 0.235E+03 -.242E+02 -.309E+01 -.236E+03 -.882E+00 -.858E+00 0.529E+00 0.712E-04 -.807E-05 0.421E-04
0.250E+02 -.402E+01 0.235E+03 -.242E+02 0.309E+01 -.236E+03 -.882E+00 0.858E+00 0.529E+00 0.712E-04 0.807E-05 0.421E-04
-.521E+01 -.205E+01 -.239E+02 0.543E+01 0.145E+01 0.246E+02 -.157E+00 0.581E+00 -.749E+00 0.657E-04 -.105E-04 0.241E-04
-.521E+01 0.205E+01 -.239E+02 0.543E+01 -.145E+01 0.246E+02 -.157E+00 -.581E+00 -.749E+00 0.657E-04 0.105E-04 0.241E-04
0.342E+01 -.264E+00 -.201E+03 -.325E+01 0.113E+00 0.200E+03 -.134E+00 0.137E+00 0.674E+00 -.302E-04 0.443E-05 0.527E-04
0.342E+01 0.264E+00 -.201E+03 -.325E+01 -.113E+00 0.200E+03 -.134E+00 -.137E+00 0.674E+00 -.302E-04 -.443E-05 0.527E-04
-----------------------------------------------------------------------------------------------
0.824E+02 0.268E-09 0.211E+02 -.155E-11 -.208E-12 -.105E-11 -.824E+02 0.000E+00 -.211E+02 -.142E-03 -.157E-12 0.180E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.06019 5.02189 4.05091 -0.142513 -0.062486 0.103606
21.86064 2.18858 4.05091 -0.142513 0.062486 0.103606
1.33925 1.38723 4.37164 -0.186066 -0.046163 -0.048357
15.13970 5.82324 4.37164 -0.186066 0.046163 -0.048357
10.96588 1.35570 8.54567 -0.104513 0.010280 0.114440
24.76633 5.85477 8.54567 -0.104513 -0.010280 0.114440
3.82744 4.99223 8.57204 0.137956 -0.009279 -0.041875
17.62789 2.21824 8.57204 0.137956 0.009279 -0.041875
2.03621 2.52280 5.08163 0.051070 0.004447 0.022454
15.83666 4.68767 5.08163 0.051070 -0.004447 0.022454
7.18028 5.07959 5.21685 -0.063996 0.035672 0.209266
20.98073 2.13088 5.21685 -0.063996 -0.035672 0.209266
9.48442 5.22663 4.34365 0.068898 0.004870 -0.207488
23.28487 1.98384 4.34365 0.068898 -0.004870 -0.207488
7.84215 3.74931 3.29102 0.191145 -0.233211 0.043339
21.64260 3.46116 3.29102 0.191145 0.233211 0.043339
26.21819 6.89743 3.15857 -0.045247 -0.014543 0.016069
12.41774 0.31304 3.15857 -0.045247 0.014543 0.016069
0.96361 3.32985 7.50453 -0.026604 -0.009488 -0.120176
14.76406 3.88062 7.50453 -0.026604 0.009488 -0.120176
26.78847 4.11595 3.28599 0.080101 -0.003670 -0.031156
12.98802 3.09452 3.28599 0.080101 0.003670 -0.031156
10.37444 2.41004 2.82303 -0.053548 0.049622 -0.075490
24.17489 4.80043 2.82303 -0.053548 -0.049622 -0.075490
4.69107 2.68532 5.98873 -0.044900 -0.088826 0.106852
18.49152 4.52515 5.98873 -0.044900 0.088826 0.106852
5.14633 3.30302 3.49684 0.040332 -0.160556 0.026590
18.94678 3.90745 3.49684 0.040332 0.160556 0.026590
2.21541 5.07911 4.16016 0.013897 0.087479 0.080257
16.01586 2.13136 4.16016 0.013897 -0.087479 0.080257
4.54135 6.02634 9.33449 0.009436 -0.004902 0.005661
18.34180 1.18413 9.33449 0.009436 0.004902 0.005661
7.64083 6.18360 3.09405 0.040066 0.187882 0.044626
21.44128 1.02687 3.09405 0.040066 -0.187882 0.044626
10.12059 2.44591 7.95041 0.040783 -0.065848 0.056142
23.92104 4.76456 7.95041 0.040783 0.065848 0.056142
1.89748 1.13404 3.04972 0.003467 0.045756 0.032931
15.69793 6.07643 3.04972 0.003467 -0.045756 0.032931
10.70842 1.10901 9.95610 0.024482 0.039250 -0.182875
24.50887 6.10146 9.95610 0.024482 -0.039250 -0.182875
4.41992 4.91808 7.16574 -0.080957 -0.024900 0.034105
18.22037 2.29239 7.16574 -0.080957 0.024900 0.034105
27.46749 1.75631 4.31828 0.193717 -0.002408 -0.098875
13.66704 5.45416 4.31828 0.193717 0.002408 -0.098875
12.42522 1.79177 8.35205 -0.046943 -0.022045 0.100629
26.22567 5.41870 8.35205 -0.046943 0.022045 0.100629
2.37623 5.34112 8.46306 -0.031511 0.058721 0.018765
16.17668 1.86935 8.46306 -0.031511 -0.058721 0.018765
1.45719 0.14659 5.23646 0.028082 0.118303 -0.035442
15.25764 7.06388 5.23646 0.028082 -0.118303 -0.035442
10.75440 0.11443 7.71645 -0.005011 -0.000521 0.030015
24.55485 7.09604 7.71645 -0.005011 0.000521 0.030015
3.93149 3.63556 9.17509 0.012190 0.026497 0.059947
17.73194 3.57491 9.17509 0.012190 -0.026497 0.059947
11.13435 3.42090 5.61267 -0.011265 0.012720 -0.056489
24.93480 3.78957 5.61267 -0.011265 -0.012720 -0.056489
1.85837 0.65055 7.94249 -0.016624 0.017885 -0.033271
15.65882 6.55992 7.94249 -0.016624 -0.017885 -0.033271
10.29077 0.55601 5.13066 0.020561 0.009249 -0.032730
24.09122 6.65446 5.13066 0.020561 -0.009249 -0.032730
12.72236 4.14547 9.58784 -0.005414 -0.080083 0.036031
26.52281 3.06500 9.58784 -0.005414 0.080083 0.036031
26.96683 5.71333 5.82243 0.043605 0.045421 -0.050002
13.16638 1.49714 5.82243 0.043605 -0.045421 -0.050002
12.94944 5.91905 7.19805 0.009200 -0.066384 0.093284
26.74989 1.29142 7.19805 0.009200 0.066384 0.093284
1.75179 2.48767 10.25105 -0.052207 -0.066693 0.064114
15.55224 4.72280 10.25105 -0.052207 0.066693 0.064114
5.17881 6.35699 3.18485 0.228282 -0.102258 -0.119117
18.97926 0.85348 3.18485 0.228282 0.102258 -0.119117
7.37889 6.63953 9.99340 -0.088764 -0.115683 -0.105698
21.17934 0.57094 9.99340 -0.088764 0.115683 -0.105698
7.52549 2.78662 7.07780 0.067557 -0.120221 0.098766
21.32594 4.42385 7.07780 0.067557 0.120221 0.098766
7.45910 7.16635 7.41115 -0.010645 0.056289 0.029697
21.25955 0.04412 7.41115 -0.010645 -0.056289 0.029697
4.84638 7.15644 5.82817 -0.041331 -0.056351 0.183908
18.64683 0.05403 5.82817 -0.041331 0.056351 0.183908
7.03916 3.36447 10.42680 -0.168434 -0.237816 -0.098572
20.83961 3.84600 10.42680 -0.168434 0.237816 -0.098572
5.24773 1.37316 8.55400 -0.024853 -0.121062 -0.052037
19.04818 5.83731 8.55400 -0.024853 0.121062 -0.052037
6.95868 1.34137 4.66853 0.022550 0.055782 0.044206
20.75913 5.86910 4.66853 0.022550 -0.055782 0.044206
9.13413 4.94323 8.15799 -0.019313 -0.029883 0.054879
22.93458 2.26724 8.15799 -0.019313 0.029883 0.054879
13.44541 6.95757 9.90244 0.017321 0.027457 0.046460
27.24586 0.25290 9.90244 0.017321 -0.027457 0.046460
26.98411 6.59004 2.64354 0.036604 -0.030194 -0.050092
13.18366 0.62043 2.64354 0.036604 0.030194 -0.050092
1.35781 3.04683 6.64291 -0.045559 0.057992 0.090418
15.15826 4.16364 6.64291 -0.045559 -0.057992 0.090418
26.55698 0.51735 3.61253 0.069934 0.007641 -0.014343
12.75653 6.69312 3.61253 0.069934 -0.007641 -0.014343
1.47362 4.12460 7.82550 0.025155 0.059216 0.018963
15.27407 3.08587 7.82550 0.025155 -0.059216 0.018963
27.14982 3.28629 3.71976 -0.097671 -0.115385 0.035376
13.34937 3.92418 3.71976 -0.097671 0.115385 0.035376
26.28117 3.78986 2.52371 -0.020358 0.007128 -0.033453
12.48072 3.42061 2.52371 -0.020358 -0.007128 -0.033453
9.59612 3.00885 2.92736 -0.074976 -0.138197 0.058112
23.39657 4.20162 2.92736 -0.074976 0.138197 0.058112
23.85670 5.58210 2.34178 -0.041599 0.018427 -0.008262
10.05625 1.62837 2.34178 -0.041599 -0.018427 -0.008262
26.63429 1.87674 6.42805 -0.051634 0.018963 -0.030124
12.83384 5.33373 6.42805 -0.051634 -0.018963 -0.030124
3.79866 2.26599 5.96271 0.034294 0.046547 -0.080970
17.59911 4.94448 5.96271 0.034294 -0.046547 -0.080970
4.57371 3.57204 6.50870 0.072007 -0.038277 -0.020967
18.37416 3.63843 6.50870 0.072007 0.038277 -0.020967
6.13317 3.42624 3.36950 -0.170719 -0.046695 -0.127727
19.93362 3.78423 3.36950 -0.170719 0.046695 -0.127727
5.04278 2.79369 4.36739 0.077264 0.254239 -0.078820
18.84323 4.41678 4.36739 0.077264 -0.254239 -0.078820
1.80739 4.26390 4.55455 0.023664 0.058319 0.009775
15.60784 2.94657 4.55455 0.023664 -0.058319 0.009775
7.46851 2.13678 4.40615 0.106668 -0.019990 0.055848
21.26896 5.07369 4.40615 0.106668 0.019990 0.055848
10.78827 3.15746 6.50790 -0.074349 -0.072266 0.110183
24.58872 4.05301 6.50790 -0.074349 0.072266 0.110183
10.49611 4.07700 5.24973 -0.023174 0.051282 -0.020423
24.29656 3.13347 5.24973 -0.023174 -0.051282 -0.020423
2.06965 6.93671 8.25644 -0.002392 -0.035811 0.014050
15.87010 0.27376 8.25644 -0.002392 0.035811 0.014050
10.09554 6.87710 4.75515 -0.036810 0.022836 -0.005255
23.89599 0.33337 4.75515 -0.036810 -0.022836 -0.005255
12.61864 3.27342 9.09359 0.000883 0.036216 0.022994
26.41909 3.93705 9.09359 0.000883 -0.036216 0.022994
1.72061 0.52938 6.97094 0.030670 -0.014062 0.006952
15.52106 6.68109 6.97094 0.030670 0.014062 0.006952
10.33546 0.41141 6.12178 0.055450 0.006914 0.065835
24.13591 6.79906 6.12178 0.055450 -0.006914 0.065835
12.71772 3.90755 10.52982 0.029889 0.002320 -0.056986
26.51817 3.30292 10.52982 0.029889 -0.002320 -0.056986
-0.06770 6.51892 5.78053 0.006468 -0.071777 -0.037276
13.73275 0.69155 5.78053 0.006468 0.071777 -0.037276
12.08301 6.37104 7.39297 -0.063558 0.070450 -0.050499
25.88346 0.83943 7.39297 -0.063558 -0.070450 -0.050499
2.53848 2.99014 9.88711 0.030204 -0.025622 -0.009957
16.33893 4.22033 9.88711 0.030204 0.025622 -0.009957
12.96426 1.65617 6.79193 -0.042384 0.024146 -0.061132
26.76471 5.55430 6.79193 -0.042384 -0.024146 -0.061132
6.52201 6.24472 3.07518 -0.193485 0.071604 -0.010241
20.32246 0.96575 3.07518 -0.193485 -0.071604 -0.010241
6.51138 6.18256 10.06720 0.055437 0.037846 0.021828
20.31183 1.02791 10.06720 0.055437 -0.037846 0.021828
8.41651 2.54192 7.44392 -0.049947 -0.027460 0.008204
22.21696 4.66855 7.44392 -0.049947 0.027460 0.008204
4.86935 -0.04967 2.74225 -0.115833 0.126314 -0.001132
18.66980 0.04967 2.74225 -0.115833 -0.126314 -0.001132
7.32350 0.22180 10.55116 0.010922 0.121529 0.049846
21.12395 6.98867 10.55116 0.010922 -0.121529 0.049846
7.57945 3.72980 6.84364 -0.059211 0.118976 -0.010315
21.37990 3.48067 6.84364 -0.059211 -0.118976 -0.010315
7.69460 6.33241 6.96625 -0.012801 -0.002235 0.042478
21.49505 0.87806 6.96625 -0.012801 0.002235 0.042478
4.67382 6.31725 6.35642 0.107235 0.054029 0.020032
18.47427 0.89322 6.35642 0.107235 -0.054029 0.020032
6.43007 2.74006 9.98095 0.156440 0.226076 0.024128
20.23052 4.47041 9.98095 0.156440 -0.226076 0.024128
7.47906 6.99246 8.41057 -0.027814 -0.069284 -0.064503
21.27951 0.21801 8.41057 -0.027814 0.069284 -0.064503
5.15040 6.89521 4.92763 -0.031171 0.039021 -0.054013
18.95085 0.31526 4.92763 -0.031171 -0.039021 -0.054013
7.55362 3.75794 9.69791 0.092096 0.062786 -0.010464
21.35407 3.45253 9.69791 0.092096 -0.062786 -0.010464
4.78911 0.54100 8.84318 0.136986 0.039365 0.011056
18.58956 6.66947 8.84318 0.136986 -0.039365 0.011056
7.42828 0.57746 4.27799 0.034045 -0.060307 -0.028584
21.22873 6.63301 4.27799 0.034045 0.060307 -0.028584
9.73716 4.22557 8.44859 -0.077954 0.023593 -0.110055
23.53761 2.98490 8.44859 -0.077954 -0.023593 -0.110055
1.84516 5.94250 4.56258 0.054239 -0.132706 0.020625
15.64561 1.26797 4.56258 0.054239 0.132706 0.020625
9.55550 5.78602 8.41928 0.030564 -0.012147 -0.069180
23.35595 1.42445 8.41928 0.030564 0.012147 -0.069180
4.67411 2.15824 8.75083 -0.074788 0.042543 -0.021530
18.47456 5.05223 8.75083 -0.074788 -0.042543 -0.021530
12.55493 6.87685 10.29844 0.018953 -0.012713 0.011496
26.35538 0.33362 10.29844 0.018953 0.012713 0.011496
13.34876 0.58055 9.36965 -0.002504 -0.002758 -0.031068
27.14921 6.62992 9.36965 -0.002504 0.002758 -0.031068
15.91869 5.38185 10.86356 -0.040671 -0.009273 -0.033012
2.11824 1.82862 10.86356 -0.040671 0.009273 -0.033012
11.74043 1.84887 4.41985 -0.049338 0.044281 0.133790
25.54088 5.36160 4.41985 -0.049338 -0.044281 0.133790
4.06754 4.90147 3.69343 0.015660 0.125378 0.058399
17.86799 2.30900 3.69343 0.015660 -0.125378 0.058399
6.15609 1.31672 6.69178 0.050542 -0.031231 0.001512
19.95654 5.89375 6.69178 0.050542 0.031231 0.001512
14.19291 5.36896 8.78038 0.044389 -0.012884 -0.128910
0.39246 1.84151 8.78038 0.044389 0.012884 -0.128910
-----------------------------------------------------------------------------------
total drift: 0.000112 0.000000 -0.001203
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1010.4974041566 eV
energy without entropy= -1010.4974041566 energy(sigma->0) = -1010.49740416
d Force = 0.7345368E-01[ 0.351E-01, 0.112E+00] d Energy = 0.7320542E-01 0.248E-03
d Force =-0.1983890E+02[-0.192E+02,-0.204E+02] d Ewald =-0.1984101E+02 0.211E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.073205 1 .order -0.073454 -0.111843 -0.035065
(g-gl).g = 0.271E+00 g.g = 0.281E+00 gl.gl = 0.299E+00
g(Force) = 0.281E+00 g(Stress)= 0.000E+00 ortho =-0.147E-02
gamma = 0.90682
trial = 0.39960
opt step = 0.58745 (harmonic = 0.58209) maximal distance =0.03737992
next E = -1010.505620 (d E = -0.08142)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 65( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1152278E-01 (-0.8948181E+00)
number of electron 639.9999998 magnetization
augmentation part 48.6860067 magnetization
free energy = -0.100076298815E+04 energy without entropy= -0.100076298815E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 65( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1583455E-01 (-0.1735308E-01)
number of electron 639.9999998 magnetization
augmentation part 48.6886818 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0340
1.0340
free energy = -0.100077882271E+04 energy without entropy= -0.100077882271E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 65( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1163024E-02 (-0.2996491E-03)
number of electron 639.9999998 magnetization
augmentation part 48.6869841 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5236
1.0395 2.0076
free energy = -0.100077765968E+04 energy without entropy= -0.100077765968E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 65( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.2837625E-03 (-0.2365081E-03)
number of electron 639.9999998 magnetization
augmentation part 48.6873158 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4175
2.2658 0.9933 0.9933
free energy = -0.100077737592E+04 energy without entropy= -0.100077737592E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 65( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1779644E-04 (-0.4305767E-04)
number of electron 639.9999998 magnetization
augmentation part 48.6873161 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3671
2.3782 1.1402 1.1402 0.8098
free energy = -0.100077739372E+04 energy without entropy= -0.100077739372E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 65( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1441654E-04 (-0.9179671E-05)
number of electron 639.9999998 magnetization
augmentation part 48.6871595 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3409
2.4461 1.1485 1.1485 0.9807 0.9807
free energy = -0.100077740813E+04 energy without entropy= -0.100077740813E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 65( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1654054E-04 (-0.6822077E-06)
number of electron 639.9999998 magnetization
augmentation part 48.6872144 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4138
2.5614 1.7943 1.1516 0.8993 1.0379 1.0379
free energy = -0.100077742467E+04 energy without entropy= -0.100077742467E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 65( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.3205880E-04 (-0.1123980E-05)
number of electron 639.9999998 magnetization
augmentation part 48.6872579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3796
2.6209 1.9734 1.1378 1.0484 0.9497 0.9635 0.9635
free energy = -0.100077745673E+04 energy without entropy= -0.100077745673E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 65( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1940271E-04 (-0.1663970E-06)
number of electron 639.9999998 magnetization
augmentation part 48.6872850 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3962
2.5900 2.2539 1.1096 1.1096 1.1682 1.1682 0.8850 0.8850
free energy = -0.100077747613E+04 energy without entropy= -0.100077747613E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 65( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.2344768E-04 (-0.1724642E-06)
number of electron 639.9999998 magnetization
augmentation part 48.6872729 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4627
2.7897 2.4630 1.5520 1.5520 1.0234 1.0234 0.9736 0.8936 0.8936
free energy = -0.100077749958E+04 energy without entropy= -0.100077749958E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 65( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.2759014E-04 (-0.6789367E-07)
number of electron 639.9999998 magnetization
augmentation part 48.6872782 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5584
3.8802 2.6113 1.9091 1.0808 1.0808 1.1243 1.1243 1.0451 0.8639 0.8639
free energy = -0.100077752717E+04 energy without entropy= -0.100077752717E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 65( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1543571E-04 (-0.2757446E-07)
number of electron 639.9999998 magnetization
augmentation part 48.6872870 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5295
4.3309 2.5888 1.9403 1.1165 1.1165 1.1411 1.1411 0.9439 0.9439 0.7811
0.7811
free energy = -0.100077754261E+04 energy without entropy= -0.100077754261E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 65( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.6529372E-05 ( 0.8582425E-07)
number of electron 639.9999998 magnetization
augmentation part 48.6872870 magnetization
free energy = -0.100077754914E+04 energy without entropy= -0.100077754914E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.4938 2 -99.4938 3 -98.7655 4 -98.7655 5 -98.3268
6 -98.3268 7 -98.5255 8 -98.5255 9 -78.6315 10 -78.6315
11 -78.8180 12 -78.8180 13 -79.1595 14 -79.1595 15 -79.2090
16 -79.2090 17 -79.4595 18 -79.4595 19 -78.4321 20 -78.4321
21 -79.3438 22 -79.3438 23 -79.9542 24 -79.9542 25 -79.4525
26 -79.4525 27 -79.9204 28 -79.9204 29 -79.8902 30 -79.8902
31 -77.9753 32 -77.9753 33 -79.7380 34 -79.7380 35 -78.1424
36 -78.1424 37 -78.0537 38 -78.0537 39 -77.5861 40 -77.5861
41 -78.3569 42 -78.3569 43 -78.4840 44 -78.4840 45 -78.1978
46 -78.1978 47 -78.1431 48 -78.1431 49 -78.5832 50 -78.5832
51 -78.1206 52 -78.1206 53 -78.1899 54 -78.1899 55 -78.9550
56 -78.9550 57 -78.3545 58 -78.3545 59 -78.8354 60 -78.8354
61 -78.8930 62 -78.8930 63 -78.6220 64 -78.6220 65 -78.6518
66 -78.6518 67 -78.9824 68 -78.9824 69 -79.1047 70 -79.1047
71 -78.4049 72 -78.4049 73 -78.8907 74 -78.8907 75 -78.4713
76 -78.4713 77 -78.8647 78 -78.8647 79 -77.3421 80 -77.3421
81 -78.7314 82 -78.7314 83 -79.5255 84 -79.5255 85 -77.8044
86 -77.8044 87 -79.0603 88 -79.0603 89 -43.4722 90 -43.4722
91 -42.0925 92 -42.0925 93 -42.4581 94 -42.4581 95 -41.7162
96 -41.7162 97 -42.3518 98 -42.3518 99 -43.4290 100 -43.4290
101 -43.2673 102 -43.2673 103 -43.9458 104 -43.9458 105 -42.5348
106 -42.5348 107 -42.9736 108 -42.9736 109 -41.9676 110 -41.9676
111 -43.1308 112 -43.1308 113 -42.8852 114 -42.8852 115 -43.1446
116 -43.1446 117 -43.1771 118 -43.1771 119 -42.2072 120 -42.2072
121 -42.5281 122 -42.5281 123 -41.6326 124 -41.6326 125 -42.5010
126 -42.5010 127 -41.8310 128 -41.8310 129 -41.9526 130 -41.9526
131 -41.9499 132 -41.9499 133 -42.9995 134 -42.9995 135 -42.2058
136 -42.2058 137 -41.8585 138 -41.8585 139 -41.9876 140 -41.9876
141 -41.7392 142 -41.7392 143 -41.7507 144 -41.7507 145 -41.9182
146 -41.9182 147 -42.0749 148 -42.0749 149 -43.4691 150 -43.4691
151 -42.3945 152 -42.3945 153 -42.6390 154 -42.6390 155 -42.3647
156 -42.3647 157 -41.9771 158 -41.9771 159 -41.3494 160 -41.3494
161 -41.3091 162 -41.3091 163 -42.6876 164 -42.6876 165 -41.3431
166 -41.3431 167 -42.0675 168 -42.0675 169 -43.2564 170 -43.2564
171 -41.5779 172 -41.5779 173 -42.4558 174 -42.4558 175 -41.6183
176 -41.6183 177 -42.0831 178 -42.0831 179 -42.8311 180 -42.8311
181 -42.3461 182 -42.3461 183 -43.1128 184 -43.1128 185 -42.9984
186 -42.9984 187 -44.8642 188 -44.8642 189 -42.8133 190 -42.8133
191 -42.4716 192 -42.4716
E-fermi : -3.7287 XC(G=0): -3.5702 alpha+bet : -2.5444
Fermi energy: -3.7286740595
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.9624 2.00000
2 -27.9624 2.00000
3 -27.0708 2.00000
4 -27.0708 2.00000
5 -26.8630 2.00000
6 -26.8630 2.00000
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260 -6.2062 2.00000
261 -6.1437 2.00000
262 -6.1393 2.00000
263 -6.0772 2.00000
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265 -6.0563 2.00000
266 -6.0453 2.00000
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283 -5.6143 2.00000
284 -5.6120 2.00000
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325 0.8401 0.00000
326 0.9690 0.00000
327 1.0663 0.00000
328 1.2212 0.00000
329 1.4894 0.00000
330 1.5247 0.00000
331 1.6812 0.00000
332 1.6922 0.00000
333 1.7658 0.00000
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335 2.0211 0.00000
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351 2.8727 0.00000
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353 3.0126 0.00000
354 3.0330 0.00000
355 3.1013 0.00000
356 3.1170 0.00000
357 3.1676 0.00000
358 3.1931 0.00000
359 3.2125 0.00000
360 3.2282 0.00000
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362 3.3638 0.00000
363 3.3970 0.00000
364 3.4021 0.00000
365 3.4297 0.00000
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368 3.5620 0.00000
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370 3.6048 0.00000
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378 3.7977 0.00000
379 3.8557 0.00000
380 3.9029 0.00000
381 3.9507 0.00000
382 3.9555 0.00000
383 3.9708 0.00000
384 3.9748 0.00000
385 4.0092 0.00000
386 4.0144 0.00000
387 4.0473 0.00000
388 4.0714 0.00000
389 4.0720 0.00000
390 4.1178 0.00000
391 4.1256 0.00000
392 4.1699 0.00000
393 4.1770 0.00000
394 4.1818 0.00000
395 4.2197 0.00000
396 4.2622 0.00000
397 4.2800 0.00000
398 4.3206 0.00000
399 4.3277 0.00000
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403 4.4191 0.00000
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405 4.4622 0.00000
406 4.4712 0.00000
407 4.4820 0.00000
408 4.5017 0.00000
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410 4.5820 0.00000
411 4.5971 0.00000
412 4.6091 0.00000
413 4.6397 0.00000
414 4.6488 0.00000
415 4.7156 0.00000
416 4.7219 0.00000
417 4.7327 0.00000
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419 4.7643 0.00000
420 4.7856 0.00000
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424 4.8740 0.00000
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427 4.9234 0.00000
428 4.9425 0.00000
429 4.9610 0.00000
430 4.9872 0.00000
431 5.0078 0.00000
432 5.0332 0.00000
433 5.0580 0.00000
434 5.1086 0.00000
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436 5.1275 0.00000
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440 5.1962 0.00000
441 5.2437 0.00000
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443 5.2586 0.00000
444 5.2807 0.00000
445 5.3005 0.00000
446 5.3090 0.00000
447 5.3233 0.00000
448 5.3352 0.00000
k-point 2 : 0.0000 0.3333 0.0000
band No. band energies occupation
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3 -27.0674 2.00000
4 -27.0674 2.00000
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6 -26.8613 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102442
Edisp (eV): -9.72801
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 137986.21198140280.68263************ 0.00000 -0.00000 -169.59262
Hartree148325.39117149302.43317************ -0.00000 -0.00000 43.12943
E(xc) -2945.75231 -2937.20566 -2943.27490 -0.00000 -0.00000 -0.86674
Local ************************281350.26114 -0.00000 -0.00000 64.92174
n-local -1694.62190 -1692.83400 -1693.54535 0.00000 0.00000 -4.99916
augment 435.54822 410.81830 428.80846 0.00000 0.00000 4.18782
Kinetic 12424.83625 12055.82099 12320.25536 -0.00000 -0.00000 63.97350
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.42718 -12.61714 -10.27836 -0.00000 0.00000 -0.11080
-------------------------------------------------------------------------------------
Total -7.63974 -2.98143 -3.99614 0.00000 0.00000 0.64317
in kB -2.67408 -1.04357 -1.39874 0.00000 0.00000 0.22512
external pressure = -1.71 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
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0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.102E+02 0.130E+02 0.120E+03 0.126E+02 -.148E+02 -.128E+03 -.244E+01 0.185E+01 0.728E+01 0.491E-04 0.306E-05 0.112E-04
-.102E+02 -.130E+02 0.120E+03 0.126E+02 0.148E+02 -.128E+03 -.244E+01 -.185E+01 0.728E+01 0.491E-04 -.306E-05 0.112E-04
-.461E+02 -.310E+02 -.758E+02 0.508E+02 0.347E+02 0.698E+02 -.457E+01 -.363E+01 0.598E+01 -.325E-04 -.625E-04 -.940E-04
-.461E+02 0.310E+02 -.758E+02 0.508E+02 -.347E+02 0.698E+02 -.457E+01 0.363E+01 0.598E+01 -.325E-04 0.625E-04 -.940E-04
0.307E+02 0.425E+02 -.123E+03 -.339E+02 -.491E+02 0.125E+03 0.338E+01 0.658E+01 -.224E+01 0.900E-05 0.221E-04 -.210E-04
0.307E+02 -.425E+02 -.123E+03 -.339E+02 0.491E+02 0.125E+03 0.338E+01 -.658E+01 -.224E+01 0.900E-05 -.221E-04 -.210E-04
-.393E+02 0.404E+02 0.117E+03 0.432E+02 -.469E+02 -.120E+03 -.383E+01 0.651E+01 0.328E+01 0.189E-04 0.921E-05 0.497E-04
-.393E+02 -.404E+02 0.117E+03 0.432E+02 0.469E+02 -.120E+03 -.383E+01 -.651E+01 0.328E+01 0.189E-04 -.921E-05 0.497E-04
-.417E+02 0.360E+02 -.116E+03 0.464E+02 -.420E+02 0.118E+03 -.482E+01 0.606E+01 -.226E+01 -.450E-04 0.138E-04 -.729E-04
-.417E+02 -.360E+02 -.116E+03 0.464E+02 0.420E+02 0.118E+03 -.482E+01 -.606E+01 -.226E+01 -.450E-04 -.138E-04 -.729E-04
0.122E+02 -.289E+02 0.675E+02 -.145E+02 0.343E+02 -.650E+02 0.238E+01 -.558E+01 -.246E+01 0.108E-04 -.222E-05 0.362E-04
0.122E+02 0.289E+02 0.675E+02 -.145E+02 -.343E+02 -.650E+02 0.238E+01 0.558E+01 -.246E+01 0.108E-04 0.222E-05 0.362E-04
-.288E+02 -.508E+02 -.110E+03 0.323E+02 0.580E+02 0.112E+03 -.344E+01 -.722E+01 -.208E+01 -.496E-04 -.431E-05 -.781E-04
-.288E+02 0.508E+02 -.110E+03 0.323E+02 -.580E+02 0.112E+03 -.344E+01 0.722E+01 -.208E+01 -.496E-04 0.431E-05 -.781E-04
0.308E+02 -.360E+02 -.111E+03 -.352E+02 0.423E+02 0.112E+03 0.435E+01 -.620E+01 -.150E+01 0.944E-05 -.439E-04 -.141E-04
0.308E+02 0.360E+02 -.111E+03 -.352E+02 -.423E+02 0.112E+03 0.435E+01 0.620E+01 -.150E+01 0.944E-05 0.439E-04 -.141E-04
0.686E+02 0.159E+02 -.186E+03 -.762E+02 -.166E+02 0.190E+03 0.754E+01 0.721E+00 -.343E+01 0.599E-04 0.137E-04 -.923E-04
0.686E+02 -.159E+02 -.186E+03 -.762E+02 0.166E+02 0.190E+03 0.754E+01 -.721E+00 -.343E+01 0.599E-04 -.137E-04 -.923E-04
-.150E+02 -.558E+02 -.947E+02 0.143E+02 0.625E+02 0.905E+02 0.594E+00 -.655E+01 0.416E+01 0.167E-04 -.237E-04 -.584E-05
-.150E+02 0.558E+02 -.947E+02 0.143E+02 -.625E+02 0.905E+02 0.594E+00 0.655E+01 0.416E+01 0.167E-04 0.237E-04 -.584E-05
-.333E+02 -.599E+02 -.205E+03 0.364E+02 0.658E+02 0.210E+03 -.305E+01 -.580E+01 -.535E+01 -.210E-04 -.602E-05 -.714E-04
-.333E+02 0.599E+02 -.205E+03 0.364E+02 -.658E+02 0.210E+03 -.305E+01 0.580E+01 -.535E+01 -.210E-04 0.602E-05 -.714E-04
0.467E+01 -.123E+01 0.173E+03 -.419E+01 0.111E+01 -.172E+03 -.529E+00 0.175E+00 -.809E+00 -.568E-04 -.466E-04 -.411E-04
0.467E+01 0.123E+01 0.173E+03 -.419E+01 -.111E+01 -.172E+03 -.529E+00 -.175E+00 -.809E+00 -.568E-04 0.466E-04 -.411E-04
0.250E+02 0.405E+01 0.234E+03 -.242E+02 -.314E+01 -.235E+03 -.825E+00 -.829E+00 0.578E+00 0.597E-04 0.418E-04 0.203E-03
0.250E+02 -.405E+01 0.234E+03 -.242E+02 0.314E+01 -.235E+03 -.825E+00 0.829E+00 0.578E+00 0.597E-04 -.418E-04 0.203E-03
-.492E+01 -.217E+01 -.242E+02 0.517E+01 0.155E+01 0.249E+02 -.176E+00 0.584E+00 -.710E+00 0.614E-04 -.150E-04 -.838E-05
-.492E+01 0.217E+01 -.242E+02 0.517E+01 -.155E+01 0.249E+02 -.176E+00 -.584E+00 -.710E+00 0.614E-04 0.150E-04 -.838E-05
0.338E+01 -.211E+00 -.200E+03 -.320E+01 0.649E-01 0.200E+03 -.129E+00 0.139E+00 0.670E+00 0.373E-04 0.219E-04 0.145E-04
0.338E+01 0.211E+00 -.200E+03 -.320E+01 -.649E-01 0.200E+03 -.129E+00 -.139E+00 0.670E+00 0.373E-04 -.219E-04 0.145E-04
-----------------------------------------------------------------------------------------------
0.824E+02 0.155E-10 0.207E+02 -.144E-11 -.314E-13 0.273E-11 -.824E+02 0.000E+00 -.207E+02 0.300E-03 -.500E-12 -.258E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.05883 5.02305 4.04901 -0.144355 -0.027560 0.215137
21.85928 2.18742 4.04901 -0.144355 0.027560 0.215137
1.33877 1.38973 4.37144 -0.179030 -0.167814 -0.115938
15.13922 5.82074 4.37144 -0.179030 0.167814 -0.115938
10.96654 1.35529 8.54430 -0.184544 -0.033386 0.322177
24.76699 5.85518 8.54430 -0.184544 0.033386 0.322177
3.82754 4.99222 8.57171 0.173389 0.054246 -0.015168
17.62799 2.21825 8.57171 0.173389 -0.054246 -0.015168
2.03446 2.52428 5.08100 0.061804 0.032649 0.048501
15.83491 4.68619 5.08100 0.061804 -0.032649 0.048501
7.17879 5.08148 5.21560 -0.055395 0.022883 0.199776
20.97924 2.12899 5.21560 -0.055395 -0.022883 0.199776
9.48320 5.22859 4.34347 0.054732 0.010484 -0.224657
23.28365 1.98188 4.34347 0.054732 -0.010484 -0.224657
7.84380 3.74930 3.29336 0.190083 -0.286453 -0.006896
21.64425 3.46117 3.29336 0.190083 0.286453 -0.006896
26.22105 6.89608 3.15780 -0.110911 -0.093986 -0.004070
12.42060 0.31439 3.15780 -0.110911 0.093986 -0.004070
0.96187 3.33234 7.50418 -0.027497 -0.083208 -0.201868
14.76232 3.87813 7.50418 -0.027497 0.083208 -0.201868
26.78565 4.11185 3.28178 0.055798 0.115906 -0.025267
12.98520 3.09862 3.28178 0.055798 -0.115906 -0.025267
10.37416 2.40465 2.82295 -0.135260 0.193904 -0.032091
24.17461 4.80582 2.82295 -0.135260 -0.193904 -0.032091
4.69226 2.68043 5.98747 -0.053209 -0.005004 0.155824
18.49271 4.53004 5.98747 -0.053209 0.005004 0.155824
5.15246 3.30513 3.50008 0.003250 -0.133154 0.012637
18.95291 3.90534 3.50008 0.003250 0.133154 0.012637
2.21824 5.07904 4.16471 -0.033066 0.155800 0.108149
16.01869 2.13143 4.16471 -0.033066 -0.155800 0.108149
4.54194 6.02801 9.33468 -0.023444 -0.059949 -0.028566
18.34239 1.18246 9.33468 -0.023444 0.059949 -0.028566
7.63453 6.18169 3.09410 0.120335 0.212163 0.002905
21.43498 1.02878 3.09410 0.120335 -0.212163 0.002905
10.11946 2.44724 7.95401 0.046987 -0.075571 0.043601
23.91991 4.76323 7.95401 0.046987 0.075571 0.043601
1.89900 1.13356 3.04937 -0.018886 0.066687 0.100381
15.69945 6.07691 3.04937 -0.018886 -0.066687 0.100381
10.70932 1.10389 9.95765 0.061710 0.075170 -0.352736
24.50977 6.10658 9.95765 0.061710 -0.075170 -0.352736
4.42179 4.91848 7.16541 -0.092250 -0.047196 0.038013
18.22224 2.29199 7.16541 -0.092250 0.047196 0.038013
27.46678 1.75547 4.31515 0.205036 0.007983 -0.083233
13.66633 5.45500 4.31515 0.205036 -0.007983 -0.083233
12.42417 1.79198 8.35122 -0.015301 -0.007395 0.086205
26.22462 5.41849 8.35122 -0.015301 0.007395 0.086205
2.37656 5.34129 8.46250 -0.023093 0.060152 0.016084
16.17701 1.86918 8.46250 -0.023093 -0.060152 0.016084
1.45731 0.14755 5.23797 0.019507 0.157182 -0.057595
15.25776 7.06292 5.23797 0.019507 -0.157182 -0.057595
10.75423 0.11519 7.71402 0.000966 0.001810 0.025027
24.55468 7.09528 7.71402 0.000966 -0.001810 0.025027
3.93131 3.63620 9.17568 0.014675 0.021601 0.059179
17.73176 3.57427 9.17568 0.014675 -0.021601 0.059179
11.13203 3.42027 5.61524 0.005191 0.052147 -0.145349
24.93248 3.79020 5.61524 0.005191 -0.052147 -0.145349
1.85828 0.65141 7.94528 -0.036025 0.054475 -0.135693
15.65873 6.55906 7.94528 -0.036025 -0.054475 -0.135693
10.29074 0.55379 5.13124 0.028972 0.041381 -0.126942
24.09119 6.65668 5.13124 0.028972 -0.041381 -0.126942
12.72114 4.14622 9.58765 -0.002976 -0.083080 0.022333
26.52159 3.06425 9.58765 -0.002976 0.083080 0.022333
26.96701 5.71140 5.82146 0.064924 0.074535 -0.060644
13.16656 1.49907 5.82146 0.064924 -0.074535 -0.060644
12.94970 5.91754 7.19637 0.037113 -0.073241 0.099060
26.75015 1.29293 7.19637 0.037113 0.073241 0.099060
1.74935 2.48611 10.25279 -0.048459 0.026590 -0.016487
15.54980 4.72436 10.25279 -0.048459 -0.026590 -0.016487
5.17808 6.36130 3.18256 0.194355 -0.104080 -0.112656
18.97853 0.84917 3.18256 0.194355 0.104080 -0.112656
7.38006 6.63956 9.99426 -0.179591 -0.251737 -0.158218
21.18051 0.57091 9.99426 -0.179591 0.251737 -0.158218
7.52437 2.78731 7.07667 0.152070 -0.184688 0.141328
21.32482 4.42316 7.07667 0.152070 0.184688 0.141328
7.45972 7.16538 7.41152 -0.023390 0.093117 0.029145
21.26017 0.04509 7.41152 -0.023390 -0.093117 0.029145
4.85335 7.15562 5.82653 -0.095875 -0.070263 0.281925
18.65380 0.05485 5.82653 -0.095875 0.070263 0.281925
7.04239 3.35750 10.42631 -0.248581 -0.288199 -0.021264
20.84284 3.85297 10.42631 -0.248581 0.288199 -0.021264
5.24948 1.37330 8.55735 -0.007323 -0.135784 -0.077387
19.04993 5.83717 8.55735 -0.007323 0.135784 -0.077387
6.96445 1.33890 4.67272 0.059578 0.145547 0.014873
20.76490 5.87157 4.67272 0.059578 -0.145547 0.014873
9.12566 4.94401 8.15313 0.014404 -0.078816 0.060541
22.92611 2.26646 8.15313 0.014404 0.078816 0.060541
13.44466 6.95672 9.90156 0.044895 -0.023101 0.062923
27.24511 0.25375 9.90156 0.044895 0.023101 0.062923
26.98679 6.58570 2.64578 0.067273 -0.036469 -0.072328
13.18634 0.62477 2.64578 0.067273 0.036469 -0.072328
1.35651 3.04789 6.64115 -0.072436 0.082252 0.154177
15.15696 4.16258 6.64115 -0.072436 -0.082252 0.154177
26.55803 0.51444 3.60991 0.101705 0.083390 0.025087
12.75758 6.69603 3.60991 0.101705 -0.083390 0.025087
1.47242 4.12486 7.82520 0.053503 0.103163 0.032152
15.27287 3.08561 7.82520 0.053503 -0.103163 0.032152
27.14534 3.28456 3.71493 -0.060258 -0.199136 0.068585
13.34489 3.92591 3.71493 -0.060258 0.199136 0.068585
26.27512 3.78913 2.52143 -0.038121 -0.014344 -0.067260
12.47467 3.42134 2.52143 -0.038121 0.014344 -0.067260
9.59489 3.00814 2.92241 0.024023 -0.219298 0.053882
23.39534 4.20233 2.92241 0.024023 0.219298 0.053882
23.85583 5.58829 2.34630 -0.066016 0.075854 -0.045627
10.05538 1.62218 2.34630 -0.066016 -0.075854 -0.045627
26.63118 1.88202 6.42999 -0.057286 0.018670 -0.036468
12.83073 5.32845 6.42999 -0.057286 -0.018670 -0.036468
3.79974 2.26263 5.96493 0.019449 0.025037 -0.092167
17.60019 4.94784 5.96493 0.019449 -0.025037 -0.092167
4.57416 3.56819 6.50828 0.089400 -0.067641 -0.041427
18.37461 3.64228 6.50828 0.089400 0.067641 -0.041427
6.13874 3.43020 3.37188 -0.158824 -0.058966 -0.121788
19.93919 3.78027 3.37188 -0.158824 0.058966 -0.121788
5.04749 2.79530 4.36965 0.086791 0.237631 -0.071477
18.84794 4.41517 4.36965 0.086791 -0.237631 -0.071477
1.80380 4.26624 4.55632 0.037896 0.047603 0.003725
15.60425 2.94423 4.55632 0.037896 -0.047603 0.003725
7.47512 2.13594 4.41058 0.060774 -0.081790 0.078160
21.27557 5.07453 4.41058 0.060774 0.081790 0.078160
10.79006 3.15653 6.50972 -0.107519 -0.089836 0.174883
24.59051 4.05394 6.50972 -0.107519 0.089836 0.174883
10.49254 4.07725 5.25426 -0.006368 0.030940 -0.012690
24.29299 3.13322 5.25426 -0.006368 -0.030940 -0.012690
2.07178 6.93978 8.26007 0.001473 -0.075075 0.022479
15.87223 0.27069 8.26007 0.001473 0.075075 0.022479
10.09462 6.87477 4.75659 -0.039319 0.017001 -0.007681
23.89507 0.33570 4.75659 -0.039319 -0.017001 -0.007681
12.61663 3.27488 9.09249 0.000336 0.037576 0.028087
26.41708 3.93559 9.09249 0.000336 -0.037576 0.028087
1.71987 0.52866 6.97182 0.042332 -0.008354 0.084679
15.52032 6.68181 6.97182 0.042332 0.008354 0.084679
10.33546 0.41141 6.12028 0.056943 -0.007873 0.146483
24.13591 6.79906 6.12028 0.056943 0.007873 0.146483
12.72140 3.90666 10.52904 0.027074 0.000036 -0.045832
26.52185 3.30381 10.52904 0.027074 -0.000036 -0.045832
-0.06642 6.51720 5.77812 -0.009081 -0.093308 -0.036484
13.73403 0.69327 5.77812 -0.009081 0.093308 -0.036484
12.08556 6.37170 7.39255 -0.093064 0.078574 -0.052350
25.88601 0.83877 7.39255 -0.093064 -0.078574 -0.052350
2.53554 2.99162 9.88904 -0.003170 -0.052766 0.008478
16.33599 4.21885 9.88904 -0.003170 0.052766 0.008478
12.96481 1.65628 6.79111 -0.044047 0.028299 -0.057500
26.76526 5.55419 6.79111 -0.044047 -0.028299 -0.057500
6.51556 6.24663 3.07686 -0.233249 0.072699 -0.017282
20.31601 0.96384 3.07686 -0.233249 -0.072699 -0.017282
6.50977 6.18321 10.06956 0.147318 0.086196 0.011397
20.31022 1.02726 10.06956 0.147318 -0.086196 0.011397
8.41765 2.54294 7.44359 -0.130854 -0.011322 -0.018787
22.21810 4.66753 7.44359 -0.130854 0.011322 -0.018787
4.86679 -0.04383 2.74273 -0.106785 0.095416 0.011637
18.66724 0.04383 2.74273 -0.106785 -0.095416 0.011637
7.32591 0.22156 10.54895 0.006502 0.213322 0.111121
21.12636 6.98891 10.54895 0.006502 -0.213322 0.111121
7.57699 3.73064 6.84695 -0.057543 0.167216 -0.021948
21.37744 3.47983 6.84695 -0.057543 -0.167216 -0.021948
7.69498 6.33222 6.96640 -0.006268 -0.030144 0.029786
21.49543 0.87825 6.96640 -0.006268 0.030144 0.029786
4.67696 6.31718 6.35661 0.120637 0.077515 -0.002997
18.47741 0.89329 6.35661 0.120637 -0.077515 -0.002997
6.42410 2.75201 9.96676 0.172205 0.221290 0.042654
20.22455 4.45846 9.96676 0.172205 -0.221290 0.042654
7.47775 6.99146 8.41036 -0.020060 -0.074962 -0.044824
21.27820 0.21901 8.41036 -0.020060 0.074962 -0.044824
5.15499 6.89496 4.92709 -0.003175 0.020968 -0.119893
18.95544 0.31551 4.92709 -0.003175 -0.020968 -0.119893
7.55817 3.76226 9.70807 0.159018 0.115070 -0.101053
21.35862 3.44821 9.70807 0.159018 -0.115070 -0.101053
4.79437 0.53938 8.84721 0.131120 0.036013 0.011101
18.59482 6.67109 8.84721 0.131120 -0.036013 0.011101
7.43195 0.57676 4.27739 0.039132 -0.080967 -0.031512
21.23240 6.63371 4.27739 0.039132 0.080967 -0.031512
9.73158 4.22471 8.43747 -0.107047 0.057058 -0.113817
23.53203 2.98576 8.43747 -0.107047 -0.057058 -0.113817
1.84249 5.94425 4.56372 0.095643 -0.169743 -0.002944
15.64294 1.26622 4.56372 0.095643 0.169743 -0.002944
9.55053 5.78573 8.41109 0.036542 0.001548 -0.060789
23.35098 1.42474 8.41109 0.036542 -0.001548 -0.060789
4.67303 2.15560 8.75308 -0.087252 0.056479 -0.018870
18.47348 5.05487 8.75308 -0.087252 -0.056479 -0.018870
12.55327 6.87532 10.29442 -0.004120 -0.008730 0.021699
26.35372 0.33515 10.29442 -0.004120 0.008730 0.021699
13.35078 0.57917 9.37058 -0.007960 0.041633 -0.055497
27.15123 6.63130 9.37058 -0.007960 -0.041633 -0.055497
15.91763 5.38665 10.85804 -0.004528 0.052304 0.026757
2.11718 1.82382 10.85804 -0.004528 -0.052304 0.026757
11.74011 1.84955 4.41884 -0.056766 0.041077 0.141115
25.54056 5.36092 4.41884 -0.056766 -0.041077 0.141115
4.07184 4.90317 3.70437 0.030020 0.137192 0.041676
17.87229 2.30730 3.70437 0.030020 -0.137192 0.041676
6.15842 1.31613 6.69173 0.056363 -0.038005 0.017668
19.95887 5.89434 6.69173 0.056363 0.038005 0.017668
14.19182 5.36744 8.77916 0.046336 -0.006465 -0.119175
0.39137 1.84303 8.77916 0.046336 0.006465 -0.119175
-----------------------------------------------------------------------------------
total drift: -0.001073 0.000000 -0.000360
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1010.5055590870 eV
energy without entropy= -1010.5055590870 energy(sigma->0) = -1010.50555909
d Force = 0.8182601E-02[-0.119E-03, 0.165E-01] d Energy = 0.8154930E-02 0.277E-04
d Force =-0.8908126E+01[-0.877E+01,-0.904E+01] d Ewald =-0.8908244E+01 0.117E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 66( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1648445E-02 (-0.4156954E+01)
number of electron 639.9999974 magnetization
augmentation part 48.6892058 magnetization
free energy = -0.100077589416E+04 energy without entropy= -0.100077589416E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 66( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.7221624E-01 (-0.7973735E-01)
number of electron 639.9999974 magnetization
augmentation part 48.6965115 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0307
1.0307
free energy = -0.100084811040E+04 energy without entropy= -0.100084811040E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 66( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.5162623E-02 (-0.1582565E-02)
number of electron 639.9999974 magnetization
augmentation part 48.6925701 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4708
1.0247 1.9170
free energy = -0.100084294778E+04 energy without entropy= -0.100084294778E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 66( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.9026975E-03 (-0.1097785E-02)
number of electron 639.9999974 magnetization
augmentation part 48.6933190 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3999
2.2322 0.9838 0.9838
free energy = -0.100084204508E+04 energy without entropy= -0.100084204508E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 66( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.9480113E-04 (-0.1840101E-03)
number of electron 639.9999974 magnetization
augmentation part 48.6932362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3663
2.4217 1.1122 1.1122 0.8190
free energy = -0.100084213988E+04 energy without entropy= -0.100084213988E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 66( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.9483313E-04 (-0.4298620E-04)
number of electron 639.9999974 magnetization
augmentation part 48.6927391 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3485
2.4530 1.1446 1.1446 1.0001 1.0001
free energy = -0.100084223471E+04 energy without entropy= -0.100084223471E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 66( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.6074252E-04 (-0.4164322E-05)
number of electron 639.9999974 magnetization
augmentation part 48.6929906 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4149
2.5637 1.9030 1.0973 0.8891 1.0183 1.0183
free energy = -0.100084229545E+04 energy without entropy= -0.100084229545E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 66( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.8549067E-04 (-0.2877665E-05)
number of electron 639.9999974 magnetization
augmentation part 48.6930095 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3978
2.6214 2.0793 1.0684 1.0684 0.9306 1.0082 1.0082
free energy = -0.100084238094E+04 energy without entropy= -0.100084238094E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 66( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.4543741E-04 (-0.4142347E-06)
number of electron 639.9999974 magnetization
augmentation part 48.6930062 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4246
2.6794 2.3154 1.2518 1.2518 1.0531 1.0531 0.8960 0.8960
free energy = -0.100084242638E+04 energy without entropy= -0.100084242638E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 66( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.4832665E-04 (-0.3420392E-06)
number of electron 639.9999974 magnetization
augmentation part 48.6930345 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4534
2.7889 2.5043 1.4797 1.4797 1.0402 1.0402 0.9565 0.9565 0.8350
free energy = -0.100084247471E+04 energy without entropy= -0.100084247471E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 66( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.4203024E-04 (-0.1320269E-06)
number of electron 639.9999974 magnetization
augmentation part 48.6930319 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4923
3.2247 2.5439 1.7258 1.3712 1.0804 1.0804 1.0458 1.0458 0.9023 0.9023
free energy = -0.100084251674E+04 energy without entropy= -0.100084251674E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 66( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.2836534E-04 (-0.8119084E-07)
number of electron 639.9999974 magnetization
augmentation part 48.6930377 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5439
3.9228 2.5771 1.6330 1.6330 1.0557 1.0557 1.2239 1.0429 1.0429 0.8980
0.8980
free energy = -0.100084254510E+04 energy without entropy= -0.100084254510E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 66( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.2146540E-04 (-0.1029164E-07)
number of electron 639.9999974 magnetization
augmentation part 48.6930462 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6193
4.4969 2.5825 2.2433 1.5089 1.5089 1.1132 1.1132 1.0758 1.0758 0.8890
0.8890 0.9348
free energy = -0.100084256657E+04 energy without entropy= -0.100084256657E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 66( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1057395E-04 ( 0.6382749E-07)
number of electron 639.9999974 magnetization
augmentation part 48.6930499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6663
5.2381 2.7291 2.3320 1.6581 1.6581 1.1069 1.1069 1.1064 1.1064 0.9117
0.9117 0.8980 0.8980
free energy = -0.100084257714E+04 energy without entropy= -0.100084257714E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 66( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.5630078E-05 ( 0.9148663E-07)
number of electron 639.9999974 magnetization
augmentation part 48.6930499 magnetization
free energy = -0.100084258277E+04 energy without entropy= -0.100084258277E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
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E-fermi : -3.7117 XC(G=0): -3.5630 alpha+bet : -2.5444
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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
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102412
Edisp (eV): -9.74002
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 138026.22781140305.45490************ 0.00000 -0.00000 -161.80559
Hartree148342.99537149323.30596************ -0.00000 -0.00000 45.93844
E(xc) -2945.73311 -2937.24701 -2943.44508 0.00000 -0.00000 -0.83988
Local ************************281399.08298 -0.00000 0.00000 57.08845
n-local -1695.14258 -1693.22477 -1693.48104 0.00000 -0.00000 -5.28765
augment 435.27521 410.79107 429.23150 0.00000 0.00000 4.00902
Kinetic 12421.09731 12055.39030 12325.48403 -0.00000 0.00000 62.30341
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.44637 -12.60139 -10.31352 -0.00000 0.00000 -0.08650
-------------------------------------------------------------------------------------
Total -6.68396 -4.23873 -3.30452 0.00000 0.00000 1.31968
in kB -2.33954 -1.48365 -1.15666 0.00000 0.00000 0.46192
external pressure = -1.66 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.359E+02 -.702E+02 0.181E+03 -.386E+02 0.770E+02 -.185E+03 0.272E+01 -.689E+01 0.364E+01 0.313E-05 0.450E-05 0.171E-04
0.359E+02 0.702E+02 0.181E+03 -.386E+02 -.770E+02 -.185E+03 0.272E+01 0.689E+01 0.364E+01 0.313E-05 -.450E-05 0.171E-04
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0.124E+02 0.393E+02 -.174E+02 -.136E+02 -.453E+02 0.215E+02 0.136E+01 0.586E+01 -.397E+01 -.639E-05 0.156E-04 -.962E-05
0.124E+02 -.393E+02 -.174E+02 -.136E+02 0.453E+02 0.215E+02 0.136E+01 -.586E+01 -.397E+01 -.639E-05 -.156E-04 -.962E-05
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0.303E+02 0.429E+02 -.124E+03 -.337E+02 -.497E+02 0.126E+03 0.335E+01 0.669E+01 -.231E+01 0.560E-05 0.154E-04 -.513E-06
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0.250E+02 0.422E+01 0.232E+03 -.243E+02 -.336E+01 -.233E+03 -.705E+00 -.816E+00 0.689E+00 -.138E-04 -.120E-04 0.393E-04
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0.333E+01 -.323E-01 -.200E+03 -.315E+01 -.101E+00 0.199E+03 -.135E+00 0.131E+00 0.713E+00 -.173E-04 0.361E-05 -.313E-04
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-----------------------------------------------------------------------------------------------
0.830E+02 0.348E-09 0.214E+02 0.290E-12 -.417E-12 -.352E-11 -.830E+02 0.000E+00 -.214E+02 0.691E-03 0.200E-13 -.424E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.05286 5.02496 4.04948 0.098439 -0.009874 0.086146
21.85331 2.18551 4.04948 0.098439 0.009874 0.086146
1.33397 1.39155 4.36856 0.198982 -0.114551 0.023995
15.13442 5.81892 4.36856 0.198982 0.114551 0.023995
10.96408 1.35370 8.54816 -0.013053 -0.011429 -0.072579
24.76453 5.85677 8.54816 -0.013053 0.011429 -0.072579
3.83139 4.99333 8.57068 -0.028015 0.064338 0.031658
17.63184 2.21714 8.57068 -0.028015 -0.064338 0.031658
2.03201 2.52816 5.08066 -0.017014 -0.035202 -0.015591
15.83246 4.68231 5.08066 -0.017014 0.035202 -0.015591
7.17443 5.08601 5.21712 -0.072705 -0.020105 0.202934
20.97488 2.12446 5.21712 -0.072705 0.020105 0.202934
9.48174 5.23300 4.33835 -0.084417 0.005915 -0.185668
23.28219 1.97747 4.33835 -0.084417 -0.005915 -0.185668
7.85135 3.74322 3.29823 0.112400 -0.156197 0.048602
21.65180 3.46725 3.29823 0.112400 0.156197 0.048602
26.22484 6.89120 3.15607 -0.043674 -0.141710 -0.052553
12.42439 0.31927 3.15607 -0.043674 0.141710 -0.052553
0.95756 3.33593 7.49915 -0.053103 0.038753 0.002471
14.75801 3.87454 7.49915 -0.053103 -0.038753 0.002471
26.78079 4.10551 3.27223 0.010186 0.137450 -0.024591
12.98034 3.10496 3.27223 0.010186 -0.137450 -0.024591
10.37071 2.39719 2.82212 -0.109224 0.114371 -0.073794
24.17116 4.81328 2.82212 -0.109224 -0.114371 -0.073794
4.69369 2.66985 5.98804 0.046015 0.138935 0.199020
18.49414 4.54062 5.98804 0.046015 -0.138935 0.199020
5.16567 3.30684 3.50729 -0.184030 0.059414 -0.150300
18.96612 3.90363 3.50729 -0.184030 -0.059414 -0.150300
2.22360 5.08218 4.17674 -0.025061 0.117899 0.074082
16.02405 2.12829 4.17674 -0.025061 -0.117899 0.074082
4.54273 6.03033 9.33446 -0.003564 -0.078481 -0.031865
18.34318 1.18014 9.33446 -0.003564 0.078481 -0.031865
7.62358 6.18208 3.09427 0.190101 0.112468 0.042859
21.42403 1.02839 3.09427 0.190101 -0.112468 0.042859
10.11802 2.44849 7.96265 0.013483 -0.058079 0.027106
23.91847 4.76198 7.96265 0.013483 0.058079 0.027106
1.90186 1.13394 3.05076 -0.018179 0.049525 0.050177
15.70231 6.07653 3.05076 -0.018179 -0.049525 0.050177
10.71257 1.09450 9.95354 -0.027644 0.025060 -0.009856
24.51302 6.11597 9.95354 -0.027644 -0.025060 -0.009856
4.42385 4.91834 7.16552 -0.062232 -0.079810 0.003029
18.22430 2.29213 7.16552 -0.062232 0.079810 0.003029
27.46960 1.75383 4.30669 -0.041037 0.055634 -0.077778
13.66915 5.45664 4.30669 -0.041037 -0.055634 -0.077778
12.42160 1.79227 8.35126 -0.032523 -0.015168 0.086505
26.22205 5.41820 8.35126 -0.032523 0.015168 0.086505
2.37680 5.34292 8.46165 0.093287 0.034988 0.014999
16.17725 1.86755 8.46165 0.093287 -0.034988 0.014999
1.45796 0.15291 5.23999 -0.027343 0.130206 -0.065019
15.25841 7.05756 5.23999 -0.027343 -0.130206 -0.065019
10.75389 0.11686 7.70935 -0.012598 0.016384 0.056682
24.55434 7.09361 7.70935 -0.012598 -0.016384 0.056682
3.93123 3.63803 9.17818 0.038099 0.021126 0.044182
17.73168 3.57244 9.17818 0.038099 -0.021126 0.044182
11.12717 3.42001 5.61766 -0.032361 0.026018 -0.015675
24.92762 3.79046 5.61766 -0.032361 -0.026018 -0.015675
1.85732 0.65441 7.94841 -0.016761 0.020244 -0.121245
15.65777 6.55606 7.94841 -0.016761 -0.020244 -0.121245
10.29129 0.54989 5.12982 0.046053 0.080466 -0.090101
24.09174 6.66058 5.12982 0.046053 -0.080466 -0.090101
12.71846 4.14607 9.58773 0.014610 0.025042 -0.047139
26.51891 3.06440 9.58773 0.014610 -0.025042 -0.047139
26.96877 5.70883 5.81811 0.002958 -0.006539 -0.039921
13.16832 1.50164 5.81811 0.002958 0.006539 -0.039921
12.95105 5.91276 7.19487 -0.051622 -0.078370 0.034228
26.75150 1.29771 7.19487 -0.051622 0.078370 0.034228
1.74311 2.48334 10.25617 -0.001342 0.144277 -0.112341
15.54356 4.72713 10.25617 -0.001342 -0.144277 -0.112341
5.18061 6.36833 3.17528 0.016242 0.089052 -0.166563
18.98106 0.84214 3.17528 0.016242 -0.089052 -0.166563
7.37877 6.63431 9.99277 -0.031862 0.100101 0.028930
21.17922 0.57616 9.99277 -0.031862 -0.100101 0.028930
7.52518 2.78490 7.07724 0.066469 0.122929 0.031506
21.32563 4.42557 7.07724 0.066469 -0.122929 0.031506
7.46055 7.16526 7.41290 0.000084 0.041700 -0.046719
21.26100 0.04521 7.41290 0.000084 -0.041700 -0.046719
4.86626 7.15236 5.82897 -0.056038 0.004351 0.027453
18.66671 0.05811 5.82897 -0.056038 -0.004351 0.027453
7.04408 3.33646 10.42482 0.189736 0.111236 0.026014
20.84453 3.87401 10.42482 0.189736 -0.111236 0.026014
5.25308 1.37072 8.56289 -0.005552 0.098688 -0.130084
19.05353 5.83975 8.56289 -0.005552 -0.098688 -0.130084
6.97809 1.33665 4.68200 0.107728 0.022462 -0.054282
20.77854 5.87382 4.68200 0.107728 -0.022462 -0.054282
9.10780 4.94403 8.14400 -0.028478 0.008582 0.028004
22.90825 2.26644 8.14400 -0.028478 -0.008582 0.028004
13.44400 6.95441 9.90099 0.060044 -0.056804 0.063003
27.24445 0.25606 9.90099 0.060044 0.056804 0.063003
26.99397 6.57562 2.64906 -0.000617 -0.014655 -0.037640
13.19352 0.63485 2.64906 -0.000617 0.014655 -0.037640
1.35220 3.05189 6.64061 0.004524 0.033321 -0.005683
15.15265 4.15858 6.64061 0.004524 -0.033321 -0.005683
26.56244 0.50995 3.60484 0.090326 0.096316 0.034263
12.76199 6.70052 3.60484 0.090326 -0.096316 0.034263
1.47096 4.12758 7.82525 0.019652 0.045254 -0.004288
15.27141 3.08289 7.82525 0.019652 -0.045254 -0.004288
27.13449 3.27666 3.70602 -0.039582 -0.202271 0.058002
13.33404 3.93381 3.70602 -0.039582 0.202271 0.058002
26.26135 3.78728 2.51512 -0.016969 -0.005465 -0.041121
12.46090 3.42319 2.51512 -0.016969 0.005465 -0.041121
9.59275 3.00200 2.91292 -0.018288 -0.185883 0.076496
23.39320 4.20847 2.91292 -0.018288 0.185883 0.076496
23.85256 5.60316 2.35502 -0.045435 0.022161 -0.017025
10.05211 1.60731 2.35502 -0.045435 -0.022161 -0.017025
26.62331 1.89373 6.43338 -0.045127 -0.028193 0.027504
12.82286 5.31674 6.43338 -0.045127 0.028193 0.027504
3.80247 2.25596 5.96775 -0.098256 -0.035939 -0.110338
17.60292 4.95451 5.96775 -0.098256 0.035939 -0.110338
4.57701 3.55850 6.50650 0.091565 -0.095978 -0.041128
18.37746 3.65197 6.50650 0.091565 0.095978 -0.041128
6.14733 3.43746 3.37441 -0.014677 -0.086670 -0.119923
19.94778 3.77301 3.37441 -0.014677 0.086670 -0.119923
5.05942 2.80375 4.37297 0.091393 0.085637 0.093901
18.85987 4.40672 4.37297 0.091393 -0.085637 0.093901
1.79689 4.27226 4.56021 0.068501 0.005427 -0.000882
15.59734 2.93821 4.56021 0.068501 -0.005427 -0.000882
7.49057 2.13241 4.42173 0.063497 -0.054866 0.067433
21.29102 5.07806 4.42173 0.063497 0.054866 0.067433
10.79164 3.15265 6.51730 -0.074013 -0.055962 0.052998
24.59209 4.05782 6.51730 -0.074013 0.055962 0.052998
10.48476 4.07845 5.26369 -0.005268 0.022022 -0.026505
24.28521 3.13202 5.26369 -0.005268 -0.022022 -0.026505
2.07637 6.94477 8.26832 -0.014621 -0.051483 -0.003956
15.87682 0.26570 8.26832 -0.014621 0.051483 -0.003956
10.09182 6.87013 4.75950 -0.045343 -0.007671 -0.030563
23.89227 0.34034 4.75950 -0.045343 0.007671 -0.030563
12.61233 3.27881 9.09073 -0.008972 -0.042753 -0.002652
26.41278 3.93166 9.09073 -0.008972 0.042753 -0.002652
1.71918 0.52695 6.97547 0.041927 -0.005240 0.074062
15.51963 6.68352 6.97547 0.041927 0.005240 0.074062
10.33665 0.41124 6.12015 0.056575 -0.004817 0.125988
24.13710 6.79923 6.12015 0.056575 0.004817 0.125988
12.72987 3.90476 10.52640 0.027060 -0.029360 0.055609
26.53032 3.30571 10.52640 0.027060 0.029360 0.055609
-0.06386 6.51156 5.77217 0.044007 -0.014068 -0.032015
13.73659 0.69891 5.77217 0.044007 0.014068 -0.032015
12.08905 6.37479 7.39056 -0.049874 0.053428 -0.061218
25.88950 0.83568 7.39056 -0.049874 -0.053428 -0.061218
2.52915 2.99369 9.89337 -0.067409 -0.095352 0.039088
16.32960 4.21678 9.89337 -0.067409 0.095352 0.039088
12.96505 1.65711 6.78815 -0.037072 0.023373 -0.062487
26.76550 5.55336 6.78815 -0.037072 -0.023373 -0.062487
6.49682 6.25226 3.08009 -0.235818 0.091408 -0.049185
20.29727 0.95821 3.08009 -0.235818 -0.091408 -0.049185
6.50944 6.18643 10.07488 -0.015288 0.004747 0.021228
20.30989 1.02404 10.07488 -0.015288 -0.004747 0.021228
8.41735 2.54490 7.44250 -0.048458 -0.037836 0.025296
22.21780 4.66557 7.44250 -0.048458 0.037836 0.025296
4.85906 -0.02930 2.74401 -0.002832 -0.142090 0.126249
18.65951 0.02930 2.74401 -0.002832 0.142090 0.126249
7.33122 0.22554 10.54655 0.021221 -0.044605 -0.075539
21.13167 6.98493 10.54655 0.021221 0.044605 -0.075539
7.57051 3.73597 6.85358 -0.054882 -0.099529 0.045202
21.37096 3.47450 6.85358 -0.054882 0.099529 0.045202
7.69565 6.33118 6.96737 -0.016068 0.011271 0.040841
21.49610 0.87929 6.96737 -0.016068 -0.011271 0.040841
4.68623 6.31867 6.35695 0.104103 -0.048495 0.062651
18.48668 0.89180 6.35695 0.104103 0.048495 0.062651
6.41495 2.78230 9.93725 -0.126125 -0.078375 -0.171121
20.21540 4.42817 9.93725 -0.126125 0.078375 -0.171121
7.47451 6.98773 8.40896 -0.015987 -0.076956 0.030375
21.27496 0.22274 8.40896 -0.015987 0.076956 0.030375
5.16477 6.89486 4.92340 -0.044264 0.066412 0.049347
18.96522 0.31561 4.92340 -0.044264 -0.066412 0.049347
7.57128 3.77396 9.72772 0.028136 0.009712 0.077204
21.37173 3.43651 9.72772 0.028136 -0.009712 0.077204
4.80840 0.53666 8.85610 0.048606 -0.080109 0.047256
18.60885 6.67381 8.85610 0.048606 0.080109 0.047256
7.44065 0.57356 4.27545 -0.028226 0.012234 0.023899
21.24110 6.63691 4.27545 -0.028226 -0.012234 0.023899
9.71734 4.22407 8.41124 -0.039143 -0.015356 -0.062688
23.51779 2.98640 8.41124 -0.039143 0.015356 -0.062688
1.83877 5.94443 4.56608 0.101248 -0.090148 0.024256
15.63922 1.26604 4.56608 0.101248 0.090148 0.024256
9.54066 5.78515 8.39225 0.035781 -0.013428 -0.060548
23.34111 1.42532 8.39225 0.035781 0.013428 -0.060548
4.66886 2.15112 8.75751 -0.014417 -0.044547 -0.043581
18.46931 5.05935 8.75751 -0.014417 0.044547 -0.043581
12.54962 6.87188 10.28626 -0.009607 -0.009672 0.030354
26.35007 0.33859 10.28626 -0.009607 0.009672 0.030354
13.35495 0.57708 9.37141 -0.015053 0.070079 -0.069711
27.15540 6.63339 9.37141 -0.015053 -0.070079 -0.069711
15.91528 5.39805 10.84677 0.027005 0.113005 0.082709
2.11483 1.81242 10.84677 0.027005 -0.113005 0.082709
11.73822 1.85187 4.41965 -0.064219 0.033350 0.112718
25.53867 5.35860 4.41965 -0.064219 -0.033350 0.112718
4.08167 4.90970 3.72869 0.033943 0.103024 0.015888
17.88212 2.30077 3.72869 0.033943 -0.103024 0.015888
6.16461 1.31407 6.69201 0.043670 -0.033143 0.045865
19.96506 5.89640 6.69201 0.043670 0.033143 0.045865
14.19045 5.36404 8.77402 0.043689 -0.001614 -0.086809
0.39000 1.84643 8.77402 0.043689 0.001614 -0.086809
-----------------------------------------------------------------------------------
total drift: -0.000002 0.000000 -0.001088
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1010.5826004531 eV
energy without entropy= -1010.5826004531 energy(sigma->0) = -1010.58260045
d Force = 0.7752528E-01[ 0.354E-01, 0.120E+00] d Energy = 0.7704137E-01 0.484E-03
d Force =-0.2816914E+02[-0.274E+02,-0.289E+02] d Ewald =-0.2817270E+02 0.356E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.077041 1 .order -0.077525 -0.119671 -0.035379
(g-gl).g = 0.259E+00 g.g = 0.274E+00 gl.gl = 0.281E+00
g(Force) = 0.274E+00 g(Stress)= 0.000E+00 ortho =-0.633E-03
gamma = 0.92100
trial = 0.43717
opt step = 0.63025 (harmonic = 0.62066) maximal distance =0.04366318
next E = -1010.590372 (d E = -0.08481)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 67( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1052931E-01 (-0.8107672E+00)
number of electron 639.9999961 magnetization
augmentation part 48.6922944 magnetization
free energy = -0.100083204783E+04 energy without entropy= -0.100083204783E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 67( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1399163E-01 (-0.1546857E-01)
number of electron 639.9999961 magnetization
augmentation part 48.6942825 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0293
1.0293
free energy = -0.100084603946E+04 energy without entropy= -0.100084603946E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 67( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.9950945E-03 (-0.2991805E-03)
number of electron 639.9999961 magnetization
augmentation part 48.6940960 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4809
1.0272 1.9346
free energy = -0.100084504437E+04 energy without entropy= -0.100084504437E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 67( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1830996E-03 (-0.2180287E-03)
number of electron 639.9999961 magnetization
augmentation part 48.6946218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3960
2.2391 0.9744 0.9744
free energy = -0.100084486127E+04 energy without entropy= -0.100084486127E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 67( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1452478E-04 (-0.3610066E-04)
number of electron 639.9999961 magnetization
augmentation part 48.6945316 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3669
2.4280 1.1108 1.1108 0.8182
free energy = -0.100084487579E+04 energy without entropy= -0.100084487579E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 67( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1806034E-04 (-0.8898351E-05)
number of electron 639.9999961 magnetization
augmentation part 48.6942946 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3419
2.4568 1.1388 1.1388 0.9876 0.9876
free energy = -0.100084489385E+04 energy without entropy= -0.100084489385E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 67( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1360863E-04 (-0.5825781E-06)
number of electron 639.9999961 magnetization
augmentation part 48.6943427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4286
2.5775 1.9481 1.0924 0.8868 1.0334 1.0334
free energy = -0.100084490746E+04 energy without entropy= -0.100084490746E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 67( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.2221207E-04 (-0.7770786E-06)
number of electron 639.9999961 magnetization
augmentation part 48.6943846 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4143
2.6168 2.0333 1.1295 1.1295 0.9198 1.0356 1.0356
free energy = -0.100084492967E+04 energy without entropy= -0.100084492967E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 67( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1229771E-04 (-0.4092084E-07)
number of electron 639.9999961 magnetization
augmentation part 48.6943672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4190
2.6302 2.3079 1.1190 1.1190 1.1927 1.1927 0.8953 0.8953
free energy = -0.100084494197E+04 energy without entropy= -0.100084494197E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 67( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1120970E-04 ( 0.2316617E-07)
number of electron 639.9999961 magnetization
augmentation part 48.6943763 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4254
2.6758 2.2878 1.4499 1.4499 1.0828 1.0828 0.9656 0.9656 0.8689
free energy = -0.100084495318E+04 energy without entropy= -0.100084495318E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 67( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1050151E-04 ( 0.8217097E-07)
number of electron 639.9999961 magnetization
augmentation part 48.6943817 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4960
3.1625 2.6161 1.6810 1.1368 1.1368 1.3488 1.0602 1.0602 0.8789 0.8789
free energy = -0.100084496368E+04 energy without entropy= -0.100084496368E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 67( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.9750816E-05 ( 0.8657894E-07)
number of electron 639.9999961 magnetization
augmentation part 48.6943817 magnetization
free energy = -0.100084497343E+04 energy without entropy= -0.100084497343E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.4887 2 -99.4887 3 -98.7475 4 -98.7475 5 -98.3490
6 -98.3490 7 -98.5473 8 -98.5473 9 -78.5547 10 -78.5547
11 -78.8654 12 -78.8654 13 -79.1102 14 -79.1102 15 -79.1989
16 -79.1989 17 -79.4659 18 -79.4659 19 -78.4371 20 -78.4371
21 -79.3510 22 -79.3510 23 -79.9429 24 -79.9429 25 -79.5125
26 -79.5125 27 -79.9497 28 -79.9497 29 -79.9067 30 -79.9067
31 -78.0068 32 -78.0068 33 -79.6820 34 -79.6820 35 -78.1732
36 -78.1732 37 -78.0323 38 -78.0323 39 -77.6749 40 -77.6749
41 -78.4009 42 -78.4009 43 -78.5488 44 -78.5488 45 -78.1748
46 -78.1748 47 -78.1238 48 -78.1238 49 -78.5526 50 -78.5526
51 -78.1256 52 -78.1256 53 -78.2101 54 -78.2101 55 -78.9869
56 -78.9869 57 -78.3622 58 -78.3622 59 -78.8125 60 -78.8125
61 -78.9117 62 -78.9117 63 -78.6560 64 -78.6560 65 -78.6828
66 -78.6828 67 -79.0002 68 -79.0002 69 -79.2077 70 -79.2077
71 -78.4153 72 -78.4153 73 -78.9102 74 -78.9102 75 -78.4942
76 -78.4942 77 -78.9318 78 -78.9318 79 -77.3487 80 -77.3487
81 -78.7295 82 -78.7295 83 -79.5160 84 -79.5160 85 -77.8656
86 -77.8656 87 -79.0663 88 -79.0663 89 -43.4448 90 -43.4448
91 -42.1479 92 -42.1479 93 -42.4921 94 -42.4921 95 -41.6788
96 -41.6788 97 -42.3763 98 -42.3763 99 -43.4191 100 -43.4191
101 -43.2652 102 -43.2652 103 -43.9107 104 -43.9107 105 -42.5453
106 -42.5453 107 -43.0578 108 -43.0578 109 -42.0463 110 -42.0463
111 -43.1859 112 -43.1859 113 -43.0099 114 -43.0099 115 -43.1417
116 -43.1417 117 -43.1744 118 -43.1744 119 -42.1914 120 -42.1914
121 -42.5423 122 -42.5423 123 -41.6224 124 -41.6224 125 -42.4753
126 -42.4753 127 -41.8817 128 -41.8817 129 -41.9504 130 -41.9504
131 -41.9220 132 -41.9220 133 -43.0516 134 -43.0516 135 -42.2626
136 -42.2626 137 -41.8602 138 -41.8602 139 -41.9845 140 -41.9845
141 -41.7584 142 -41.7584 143 -41.7046 144 -41.7046 145 -42.0102
146 -42.0102 147 -42.1428 148 -42.1428 149 -43.4469 150 -43.4469
151 -42.2721 152 -42.2721 153 -42.5626 154 -42.5626 155 -42.3706
156 -42.3706 157 -42.1097 158 -42.1097 159 -41.5068 160 -41.5068
161 -41.3600 162 -41.3600 163 -42.7122 164 -42.7122 165 -41.2613
166 -41.2613 167 -42.1247 168 -42.1247 169 -43.1945 170 -43.1945
171 -41.6667 172 -41.6667 173 -42.5035 174 -42.5035 175 -41.6643
176 -41.6643 177 -42.0539 178 -42.0539 179 -42.8394 180 -42.8394
181 -42.3713 182 -42.3713 183 -43.1527 184 -43.1527 185 -43.0254
186 -43.0254 187 -44.9502 188 -44.9502 189 -42.8158 190 -42.8158
191 -42.4742 192 -42.4742
E-fermi : -3.7141 XC(G=0): -3.5665 alpha+bet : -2.5444
Fermi energy: -3.7140709532
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.9102 2.00000
2 -27.9102 2.00000
3 -27.0785 2.00000
4 -27.0785 2.00000
5 -26.8678 2.00000
6 -26.8678 2.00000
7 -26.7247 2.00000
8 -26.7247 2.00000
9 -24.7246 2.00000
10 -24.7244 2.00000
11 -24.6187 2.00000
12 -24.6183 2.00000
13 -24.3451 2.00000
14 -24.3448 2.00000
15 -24.2917 2.00000
16 -24.2916 2.00000
17 -24.2052 2.00000
18 -24.2040 2.00000
19 -24.1214 2.00000
20 -24.1213 2.00000
21 -24.0601 2.00000
22 -24.0586 2.00000
23 -24.0023 2.00000
24 -24.0022 2.00000
25 -23.8631 2.00000
26 -23.8625 2.00000
27 -23.8340 2.00000
28 -23.8338 2.00000
29 -23.6883 2.00000
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31 -23.6788 2.00000
32 -23.6695 2.00000
33 -23.6364 2.00000
34 -23.6344 2.00000
35 -23.5839 2.00000
36 -23.5834 2.00000
37 -23.5691 2.00000
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52 -23.2316 2.00000
53 -23.1064 2.00000
54 -23.1058 2.00000
55 -23.0843 2.00000
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59 -22.8660 2.00000
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63 -22.7856 2.00000
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66 -22.7488 2.00000
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69 -22.6044 2.00000
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92 -12.5680 2.00000
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97 -12.0341 2.00000
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107 -11.7913 2.00000
108 -11.7815 2.00000
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112 -11.6362 2.00000
113 -11.6145 2.00000
114 -11.6044 2.00000
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117 -11.4571 2.00000
118 -11.4538 2.00000
119 -11.3620 2.00000
120 -11.3569 2.00000
121 -11.3321 2.00000
122 -11.3256 2.00000
123 -11.2261 2.00000
124 -11.2178 2.00000
125 -11.1698 2.00000
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145 -10.0330 2.00000
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160 -9.5955 2.00000
161 -9.5116 2.00000
162 -9.5009 2.00000
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165 -9.4315 2.00000
166 -9.4018 2.00000
167 -9.3453 2.00000
168 -9.3408 2.00000
169 -9.2346 2.00000
170 -9.2117 2.00000
171 -9.1534 2.00000
172 -9.1318 2.00000
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215 -7.0905 2.00000
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236 -6.6065 2.00000
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238 -6.5703 2.00000
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240 -6.5326 2.00000
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254 -6.3196 2.00000
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257 -6.2506 2.00000
258 -6.2444 2.00000
259 -6.2338 2.00000
260 -6.2263 2.00000
261 -6.1646 2.00000
262 -6.1601 2.00000
263 -6.0975 2.00000
264 -6.0927 2.00000
265 -6.0809 2.00000
266 -6.0698 2.00000
267 -6.0087 2.00000
268 -6.0028 2.00000
269 -5.9869 2.00000
270 -5.9848 2.00000
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275 -5.7959 2.00000
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280 -5.7002 2.00000
281 -5.6648 2.00000
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285 -5.5523 2.00000
286 -5.5503 2.00000
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318 -4.3041 2.00000
319 -4.0409 2.00000
320 -4.0406 2.00000
321 -0.1930 0.00000
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323 0.2576 0.00000
324 0.6121 0.00000
325 0.8378 0.00000
326 0.9682 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
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102398
Edisp (eV): -9.74537
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 138043.50358140315.87197************ -0.00000 0.00000 -158.30220
Hartree148350.43586149332.27412************ -0.00000 -0.00000 47.15967
E(xc) -2945.70701 -2937.24712 -2943.50136 -0.00000 -0.00000 -0.82772
Local ************************281420.04124 0.00000 -0.00000 53.58447
n-local -1695.32143 -1693.33906 -1693.40610 0.00000 -0.00000 -5.40583
augment 435.14927 410.77213 429.40720 0.00000 -0.00000 3.92978
Kinetic 12419.39230 12055.13136 12327.66592 -0.00000 0.00000 61.54434
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.45477 -12.59335 -10.32898 -0.00000 0.00000 -0.07578
-------------------------------------------------------------------------------------
Total -6.28331 -4.88984 -3.02032 0.00000 0.00000 1.60672
in kB -2.19930 -1.71155 -1.05718 0.00000 0.00000 0.56239
external pressure = -1.66 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.549E+02 -.909E+01 -.550E+03 -.564E+02 0.782E+01 0.555E+03 0.160E+01 0.128E+01 -.517E+01 -.144E-03 -.203E-05 -.118E-03
0.549E+02 0.909E+01 -.550E+03 -.564E+02 -.782E+01 0.555E+03 0.160E+01 -.128E+01 -.517E+01 -.144E-03 0.203E-05 -.118E-03
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-----------------------------------------------------------------------------------------------
0.832E+02 0.948E-11 0.217E+02 -.565E-12 -.371E-12 0.566E-11 -.832E+02 0.000E+00 -.217E+02 0.409E-03 -.222E-12 0.158E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.05023 5.02581 4.04968 0.204802 -0.002785 0.028084
21.85068 2.18466 4.04968 0.204802 0.002785 0.028084
1.33185 1.39236 4.36729 0.370078 -0.093092 0.085725
15.13230 5.81811 4.36729 0.370078 0.093092 0.085725
10.96299 1.35300 8.54987 0.062501 0.000610 -0.252454
24.76344 5.85747 8.54987 0.062501 -0.000610 -0.252454
3.83310 4.99382 8.57022 -0.116215 0.068606 0.052917
17.63355 2.21665 8.57022 -0.116215 -0.068606 0.052917
2.03093 2.52987 5.08052 -0.051597 -0.064380 -0.043605
15.83138 4.68060 5.08052 -0.051597 0.064380 -0.043605
7.17251 5.08801 5.21780 -0.080354 -0.039094 0.204728
20.97296 2.12246 5.21780 -0.080354 0.039094 0.204728
9.48110 5.23495 4.33609 -0.144752 0.003925 -0.167918
23.28155 1.97552 4.33609 -0.144752 -0.003925 -0.167918
7.85469 3.74054 3.30038 0.077698 -0.097668 0.073206
21.65514 3.46993 3.30038 0.077698 0.097668 0.073206
26.22652 6.88905 3.15530 -0.013405 -0.163244 -0.073902
12.42607 0.32142 3.15530 -0.013405 0.163244 -0.073902
0.95566 3.33752 7.49694 -0.065176 0.092839 0.094048
14.75611 3.87295 7.49694 -0.065176 -0.092839 0.094048
26.77864 4.10271 3.26802 -0.010567 0.145792 -0.025750
12.97819 3.10776 3.26802 -0.010567 -0.145792 -0.025750
10.36919 2.39389 2.82175 -0.098802 0.077786 -0.092393
24.16964 4.81658 2.82175 -0.098802 -0.077786 -0.092393
4.69432 2.66518 5.98830 0.090600 0.202097 0.217443
18.49477 4.54529 5.98830 0.090600 -0.202097 0.217443
5.17150 3.30759 3.51048 -0.266255 0.144674 -0.224886
18.97195 3.90288 3.51048 -0.266255 -0.144674 -0.224886
2.22597 5.08356 4.18205 -0.023225 0.099795 0.061097
16.02642 2.12691 4.18205 -0.023225 -0.099795 0.061097
4.54308 6.03136 9.33437 0.005165 -0.086924 -0.033351
18.34353 1.17911 9.33437 0.005165 0.086924 -0.033351
7.61874 6.18225 3.09435 0.224771 0.067639 0.061107
21.41919 1.02822 3.09435 0.224771 -0.067639 0.061107
10.11738 2.44904 7.96647 -0.001049 -0.050931 0.020170
23.91783 4.76143 7.96647 -0.001049 0.050931 0.020170
1.90312 1.13411 3.05137 -0.017926 0.042052 0.028535
15.70357 6.07636 3.05137 -0.017926 -0.042052 0.028535
10.71400 1.09036 9.95173 -0.067500 0.000984 0.146183
24.51445 6.12011 9.95173 -0.067500 -0.000984 0.146183
4.42476 4.91828 7.16557 -0.048843 -0.093778 -0.012701
18.22521 2.29219 7.16557 -0.048843 0.093778 -0.012701
27.47084 1.75311 4.30295 -0.153788 0.077465 -0.076009
13.67039 5.45736 4.30295 -0.153788 -0.077465 -0.076009
12.42046 1.79239 8.35128 -0.040002 -0.018547 0.086843
26.22091 5.41808 8.35128 -0.040002 0.018547 0.086843
2.37691 5.34364 8.46128 0.143685 0.024130 0.014434
16.17736 1.86683 8.46128 0.143685 -0.024130 0.014434
1.45825 0.15528 5.24089 -0.048178 0.118459 -0.068590
15.25870 7.05519 5.24089 -0.048178 -0.118459 -0.068590
10.75373 0.11759 7.70729 -0.018591 0.022980 0.070965
24.55418 7.09288 7.70729 -0.018591 -0.022980 0.070965
3.93119 3.63883 9.17929 0.048663 0.021186 0.037326
17.73164 3.57164 9.17929 0.048663 -0.021186 0.037326
11.12502 3.41989 5.61873 -0.048829 0.014907 0.041243
24.92547 3.79058 5.61873 -0.048829 -0.014907 0.041243
1.85690 0.65574 7.94979 -0.008000 0.004540 -0.114820
15.65735 6.55473 7.94979 -0.008000 -0.004540 -0.114820
10.29153 0.54818 5.12919 0.053657 0.097560 -0.074020
24.09198 6.66229 5.12919 0.053657 -0.097560 -0.074020
12.71728 4.14601 9.58776 0.021793 0.072864 -0.075824
26.51773 3.06446 9.58776 0.021793 -0.072864 -0.075824
26.96955 5.70769 5.81663 -0.024660 -0.042439 -0.030687
13.16910 1.50278 5.81663 -0.024660 0.042439 -0.030687
12.95164 5.91065 7.19421 -0.091675 -0.081503 0.004491
26.75209 1.29982 7.19421 -0.091675 0.081503 0.004491
1.74035 2.48212 10.25766 0.020417 0.193539 -0.150894
15.54080 4.72835 10.25766 0.020417 -0.193539 -0.150894
5.18173 6.37144 3.17206 -0.068314 0.172954 -0.187087
18.98218 0.83903 3.17206 -0.068314 -0.172954 -0.187087
7.37820 6.63199 9.99211 0.035650 0.252532 0.107777
21.17865 0.57848 9.99211 0.035650 -0.252532 0.107777
7.52554 2.78384 7.07749 0.026763 0.257136 -0.015359
21.32599 4.42663 7.07749 0.026763 -0.257136 -0.015359
7.46092 7.16521 7.41352 0.010646 0.019230 -0.079909
21.26137 0.04526 7.41352 0.010646 -0.019230 -0.079909
4.87196 7.15092 5.83005 -0.038525 0.038926 -0.085302
18.67241 0.05955 5.83005 -0.038525 -0.038926 -0.085302
7.04483 3.32717 10.42416 0.371008 0.261822 0.021279
20.84528 3.88330 10.42416 0.371008 -0.261822 0.021279
5.25466 1.36959 8.56534 -0.006228 0.201785 -0.154162
19.05511 5.84088 8.56534 -0.006228 -0.201785 -0.154162
6.98411 1.33566 4.68610 0.129080 -0.032537 -0.086158
20.78456 5.87481 4.68610 0.129080 0.032537 -0.086158
9.09991 4.94404 8.13997 -0.043423 0.046040 0.016223
22.90036 2.26643 8.13997 -0.043423 -0.046040 0.016223
13.44370 6.95338 9.90073 0.065731 -0.071658 0.063492
27.24415 0.25709 9.90073 0.065731 0.071658 0.063492
26.99714 6.57117 2.65050 -0.031180 -0.004552 -0.022259
13.19669 0.63930 2.65050 -0.031180 0.004552 -0.022259
1.35030 3.05365 6.64037 0.039283 0.011200 -0.077482
15.15075 4.15682 6.64037 0.039283 -0.011200 -0.077482
26.56438 0.50797 3.60260 0.085377 0.101990 0.038249
12.76393 6.70250 3.60260 0.085377 -0.101990 0.038249
1.47032 4.12878 7.82527 0.004724 0.020013 -0.020537
15.27077 3.08169 7.82527 0.004724 -0.020013 -0.020537
27.12969 3.27318 3.70209 -0.030858 -0.203096 0.053236
13.32924 3.93729 3.70209 -0.030858 0.203096 0.053236
26.25527 3.78646 2.51233 -0.006708 -0.001008 -0.028375
12.45482 3.42401 2.51233 -0.006708 0.001008 -0.028375
9.59180 2.99929 2.90873 -0.036257 -0.171892 0.086092
23.39225 4.21118 2.90873 -0.036257 0.171892 0.086092
23.85112 5.60972 2.35888 -0.035924 -0.003627 -0.003752
10.05067 1.60075 2.35888 -0.035924 0.003627 -0.003752
26.61983 1.89890 6.43488 -0.039187 -0.050404 0.056893
12.81938 5.31157 6.43488 -0.039187 0.050404 0.056893
3.80367 2.25301 5.96899 -0.150905 -0.062943 -0.118087
17.60412 4.95746 5.96899 -0.150905 0.062943 -0.118087
4.57827 3.55422 6.50572 0.092466 -0.108537 -0.040917
18.37872 3.65625 6.50572 0.092466 0.108537 -0.040917
6.15112 3.44066 3.37552 0.048892 -0.098462 -0.119432
19.95157 3.76981 3.37552 0.048892 0.098462 -0.119432
5.06469 2.80749 4.37444 0.093169 0.017286 0.169989
18.86514 4.40298 4.37444 0.093169 -0.017286 0.169989
1.79384 4.27492 4.56193 0.083657 -0.011398 -0.003997
15.59429 2.93555 4.56193 0.083657 0.011398 -0.003997
7.49740 2.13085 4.42666 0.064882 -0.043117 0.062818
21.29785 5.07962 4.42666 0.064882 0.043117 0.062818
10.79234 3.15093 6.52065 -0.059863 -0.040944 -0.000597
24.59279 4.05954 6.52065 -0.059863 0.040944 -0.000597
10.48132 4.07898 5.26786 -0.004082 0.017538 -0.032443
24.28177 3.13149 5.26786 -0.004082 -0.017538 -0.032443
2.07839 6.94698 8.27197 -0.022059 -0.040507 -0.016039
15.87884 0.26349 8.27197 -0.022059 0.040507 -0.016039
10.09058 6.86808 4.76079 -0.048047 -0.018286 -0.040564
23.89103 0.34239 4.76079 -0.048047 0.018286 -0.040564
12.61044 3.28054 9.08995 -0.013234 -0.078471 -0.016457
26.41089 3.92993 9.08995 -0.013234 0.078471 -0.016457
1.71887 0.52619 6.97708 0.041845 -0.003838 0.069748
15.51932 6.68428 6.97708 0.041845 0.003838 0.069748
10.33718 0.41116 6.12009 0.056411 -0.003459 0.116914
24.13763 6.79931 6.12009 0.056411 0.003459 0.116914
12.73360 3.90392 10.52524 0.027756 -0.042199 0.098714
26.53405 3.30655 10.52524 0.027756 0.042199 0.098714
-0.06273 6.50907 5.76954 0.067563 0.020997 -0.030076
13.73772 0.70140 5.76954 0.067563 -0.020997 -0.030076
12.09060 6.37616 7.38967 -0.030596 0.041713 -0.065354
25.89105 0.83431 7.38967 -0.030596 -0.041713 -0.065354
2.52633 2.99460 9.89529 -0.095485 -0.114433 0.052609
16.32678 4.21587 9.89529 -0.095485 0.114433 0.052609
12.96516 1.65748 6.78685 -0.033912 0.021177 -0.064769
26.76561 5.55299 6.78685 -0.033912 -0.021177 -0.064769
6.48855 6.25475 3.08151 -0.236868 0.100749 -0.064449
20.28900 0.95572 3.08151 -0.236868 -0.100749 -0.064449
6.50929 6.18785 10.07722 -0.087897 -0.030704 0.026325
20.30974 1.02262 10.07722 -0.087897 0.030704 0.026325
8.41721 2.54577 7.44202 -0.011615 -0.049580 0.045024
22.21766 4.66470 7.44202 -0.011615 0.049580 0.045024
4.85565 -0.02288 2.74457 0.044683 -0.246364 0.174666
18.65610 0.02288 2.74457 0.044683 0.246364 0.174666
7.33356 0.22730 10.54548 0.026149 -0.155998 -0.154922
21.13401 6.98317 10.54548 0.026149 0.155998 -0.154922
7.56765 3.73832 6.85651 -0.052235 -0.215615 0.073090
21.36810 3.47215 6.85651 -0.052235 0.215615 0.073090
7.69594 6.33073 6.96779 -0.020318 0.029366 0.045659
21.49639 0.87974 6.96779 -0.020318 -0.029366 0.045659
4.69032 6.31933 6.35709 0.096084 -0.105393 0.092647
18.49077 0.89114 6.35709 0.096084 0.105393 0.092647
6.41090 2.79567 9.92421 -0.234266 -0.172069 -0.250762
20.21135 4.41480 9.92421 -0.234266 0.172069 -0.250762
7.47308 6.98608 8.40834 -0.014380 -0.077869 0.063431
21.27353 0.22439 8.40834 -0.014380 0.077869 0.063431
5.16909 6.89482 4.92177 -0.061591 0.086134 0.123438
18.96954 0.31565 4.92177 -0.061591 -0.086134 0.123438
7.57708 3.77913 9.73640 -0.040805 -0.050139 0.166884
21.37753 3.43134 9.73640 -0.040805 0.050139 0.166884
4.81459 0.53546 8.86002 0.012933 -0.131116 0.063566
18.61504 6.67501 8.86002 0.012933 0.131116 0.063566
7.44449 0.57215 4.27459 -0.057998 0.054074 0.049495
21.24494 6.63832 4.27459 -0.057998 -0.054074 0.049495
9.71105 4.22378 8.39965 -0.011775 -0.044595 -0.042103
23.51150 2.98669 8.39965 -0.011775 0.044595 -0.042103
1.83714 5.94451 4.56712 0.104246 -0.055375 0.035462
15.63759 1.26596 4.56712 0.104246 0.055375 0.035462
9.53629 5.78490 8.38394 0.034119 -0.021548 -0.060957
23.33674 1.42557 8.38394 0.034119 0.021548 -0.060957
4.66701 2.14915 8.75946 0.018347 -0.089198 -0.054003
18.46746 5.06132 8.75946 0.018347 0.089198 -0.054003
12.54800 6.87036 10.28266 -0.011079 -0.009934 0.033660
26.34845 0.34011 10.28266 -0.011079 0.009934 0.033660
13.35679 0.57616 9.37177 -0.018168 0.082488 -0.075880
27.15724 6.63431 9.37177 -0.018168 -0.082488 -0.075880
15.91425 5.40308 10.84179 0.039531 0.136925 0.103723
2.11380 1.80739 10.84179 0.039531 -0.136925 0.103723
11.73739 1.85290 4.42000 -0.067728 0.029753 0.100384
25.53784 5.35757 4.42000 -0.067728 -0.029753 0.100384
4.08601 4.91258 3.73943 0.035490 0.088959 0.004181
17.88646 2.29789 3.73943 0.035490 -0.088959 0.004181
6.16734 1.31317 6.69214 0.038026 -0.030720 0.058264
19.96779 5.89730 6.69214 0.038026 0.030720 0.058264
14.18984 5.36254 8.77175 0.042558 0.000415 -0.072485
0.38939 1.84793 8.77175 0.042558 -0.000415 -0.072485
-----------------------------------------------------------------------------------
total drift: 0.000621 0.000000 -0.001523
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1010.5903403552 eV
energy without entropy= -1010.5903403552 energy(sigma->0) = -1010.59034036
d Force = 0.7778266E-02[-0.690E-04, 0.156E-01] d Energy = 0.7739902E-02 0.384E-04
d Force =-0.1195883E+02[-0.118E+02,-0.121E+02] d Ewald =-0.1195901E+02 0.187E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 68( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1454635E-01 (-0.4160350E+01)
number of electron 639.9999950 magnetization
augmentation part 48.6835554 magnetization
free energy = -0.100083041733E+04 energy without entropy= -0.100083041733E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 68( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.7402276E-01 (-0.8134738E-01)
number of electron 639.9999950 magnetization
augmentation part 48.6919456 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0092
1.0092
free energy = -0.100090444010E+04 energy without entropy= -0.100090444010E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 68( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.5211618E-02 (-0.1472936E-02)
number of electron 639.9999950 magnetization
augmentation part 48.6895247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5095
1.0194 1.9995
free energy = -0.100089922848E+04 energy without entropy= -0.100089922848E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 68( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1257769E-02 (-0.1154462E-02)
number of electron 639.9999950 magnetization
augmentation part 48.6905137 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3775
2.2152 0.9586 0.9586
free energy = -0.100089797071E+04 energy without entropy= -0.100089797071E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 68( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.4129222E-05 (-0.2217733E-03)
number of electron 639.9999950 magnetization
augmentation part 48.6905137 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3594
2.4228 1.0930 1.0930 0.8287
free energy = -0.100089796658E+04 energy without entropy= -0.100089796658E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 68( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.5259167E-04 (-0.5434509E-04)
number of electron 639.9999950 magnetization
augmentation part 48.6900055 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2988
2.5015 0.9761 0.9761 1.0201 1.0201
free energy = -0.100089801917E+04 energy without entropy= -0.100089801917E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 68( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4364000E-04 (-0.3745067E-05)
number of electron 639.9999950 magnetization
augmentation part 48.6901820 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4004
2.5974 1.6716 1.2285 0.8694 1.0177 1.0177
free energy = -0.100089806281E+04 energy without entropy= -0.100089806281E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 68( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1077320E-03 (-0.3903679E-05)
number of electron 639.9999950 magnetization
augmentation part 48.6901471 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3989
2.7160 1.9654 1.3112 0.9972 0.9972 0.9026 0.9026
free energy = -0.100089817054E+04 energy without entropy= -0.100089817054E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 68( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.6833165E-04 (-0.1766128E-05)
number of electron 639.9999950 magnetization
augmentation part 48.6901930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3923
2.7396 2.2767 1.0496 1.0496 1.2091 1.2091 0.8022 0.8022
free energy = -0.100089823888E+04 energy without entropy= -0.100089823888E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 68( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.7343222E-04 (-0.6523255E-06)
number of electron 639.9999950 magnetization
augmentation part 48.6902190 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4465
2.6468 2.6468 1.4816 1.4816 1.0342 1.0342 0.8995 0.8995 0.8946
free energy = -0.100089831231E+04 energy without entropy= -0.100089831231E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 68( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.7458388E-04 (-0.4783869E-06)
number of electron 639.9999950 magnetization
augmentation part 48.6902220 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5727
3.9346 2.6115 1.7605 1.5289 1.0592 1.0592 1.0361 1.0361 0.8504 0.8504
free energy = -0.100089838689E+04 energy without entropy= -0.100089838689E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 68( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.6888575E-04 (-0.5368226E-06)
number of electron 639.9999950 magnetization
augmentation part 48.6902353 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6088
4.5510 2.6086 1.8227 1.5097 1.0525 1.0525 1.1704 1.1704 1.0541 0.8522
0.8522
free energy = -0.100089845578E+04 energy without entropy= -0.100089845578E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 68( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.2702314E-04 (-0.1893932E-06)
number of electron 639.9999950 magnetization
augmentation part 48.6902504 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5217
4.6612 2.5839 1.6032 1.6032 1.0447 1.0447 1.4014 1.0882 1.0882 0.8665
0.8665 0.4082
free energy = -0.100089848280E+04 energy without entropy= -0.100089848280E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 68( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.7035080E-05 ( 0.7619789E-07)
number of electron 639.9999950 magnetization
augmentation part 48.6902504 magnetization
free energy = -0.100089848984E+04 energy without entropy= -0.100089848984E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.4691 2 -99.4691 3 -98.7568 4 -98.7568 5 -98.3736
6 -98.3736 7 -98.5714 8 -98.5714 9 -78.5675 10 -78.5675
11 -78.8485 12 -78.8485 13 -79.1169 14 -79.1169 15 -79.1727
16 -79.1727 17 -79.4279 18 -79.4279 19 -78.4719 20 -78.4719
21 -79.3102 22 -79.3102 23 -79.9168 24 -79.9168 25 -79.5791
26 -79.5791 27 -79.9588 28 -79.9588 29 -79.9542 30 -79.9542
31 -78.0542 32 -78.0542 33 -79.6042 34 -79.6042 35 -78.2188
36 -78.2188 37 -78.0507 38 -78.0507 39 -77.6659 40 -77.6659
41 -78.4134 42 -78.4134 43 -78.5285 44 -78.5285 45 -78.1998
46 -78.1998 47 -78.1622 48 -78.1622 49 -78.5917 50 -78.5917
51 -78.1749 52 -78.1749 53 -78.2075 54 -78.2075 55 -79.0245
56 -79.0245 57 -78.4116 58 -78.4116 59 -78.8044 60 -78.8044
61 -78.9227 62 -78.9227 63 -78.7040 64 -78.7040 65 -78.7229
66 -78.7229 67 -79.0364 68 -79.0364 69 -79.3062 70 -79.3062
71 -78.4341 72 -78.4341 73 -78.9300 74 -78.9300 75 -78.5175
76 -78.5175 77 -79.0002 78 -79.0002 79 -77.3445 80 -77.3445
81 -78.7506 82 -78.7506 83 -79.5124 84 -79.5124 85 -77.9068
86 -77.9068 87 -79.0687 88 -79.0687 89 -43.4126 90 -43.4126
91 -42.1731 92 -42.1731 93 -42.4033 94 -42.4033 95 -41.7031
96 -41.7031 97 -42.2732 98 -42.2732 99 -43.3607 100 -43.3607
101 -43.2875 102 -43.2875 103 -43.8667 104 -43.8667 105 -42.5923
106 -42.5923 107 -43.0668 108 -43.0668 109 -42.1839 110 -42.1839
111 -43.1548 112 -43.1548 113 -43.0239 114 -43.0239 115 -43.1706
116 -43.1706 117 -43.1891 118 -43.1891 119 -42.2031 120 -42.2031
121 -42.5720 122 -42.5720 123 -41.6449 124 -41.6449 125 -42.4452
126 -42.4452 127 -41.9019 128 -41.9019 129 -42.0386 130 -42.0386
131 -41.8785 132 -41.8785 133 -43.0342 134 -43.0342 135 -42.3073
136 -42.3073 137 -41.8869 138 -41.8869 139 -42.0665 140 -42.0665
141 -41.8100 142 -41.8100 143 -41.6327 144 -41.6327 145 -42.0302
146 -42.0302 147 -42.1857 148 -42.1857 149 -43.5782 150 -43.5782
151 -42.3149 152 -42.3149 153 -42.6213 154 -42.6213 155 -42.3932
156 -42.3932 157 -42.1726 158 -42.1726 159 -41.3640 160 -41.3640
161 -41.3711 162 -41.3711 163 -42.8018 164 -42.8018 165 -41.2891
166 -41.2891 167 -42.1099 168 -42.1099 169 -43.1963 170 -43.1963
171 -41.7106 172 -41.7106 173 -42.6162 174 -42.6162 175 -41.7072
176 -41.7072 177 -42.0988 178 -42.0988 179 -42.8240 180 -42.8240
181 -42.3485 182 -42.3485 183 -43.1002 184 -43.1002 185 -43.0327
186 -43.0327 187 -45.0242 188 -45.0242 189 -42.8337 190 -42.8337
191 -42.4925 192 -42.4925
E-fermi : -3.7056 XC(G=0): -3.5671 alpha+bet : -2.5444
Fermi energy: -3.7056253033
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.8533 2.00000
2 -27.8533 2.00000
3 -27.1129 2.00000
4 -27.1129 2.00000
5 -26.8993 2.00000
6 -26.8993 2.00000
7 -26.7705 2.00000
8 -26.7705 2.00000
9 -24.7332 2.00000
10 -24.7331 2.00000
11 -24.6030 2.00000
12 -24.6027 2.00000
13 -24.4069 2.00000
14 -24.4068 2.00000
15 -24.2851 2.00000
16 -24.2851 2.00000
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19 -24.1232 2.00000
20 -24.1202 2.00000
21 -24.1040 2.00000
22 -24.1023 2.00000
23 -23.9369 2.00000
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27 -23.8309 2.00000
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31 -23.6898 2.00000
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33 -23.6600 2.00000
34 -23.6550 2.00000
35 -23.5872 2.00000
36 -23.5853 2.00000
37 -23.5645 2.00000
38 -23.5630 2.00000
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42 -23.4896 2.00000
43 -23.4204 2.00000
44 -23.4140 2.00000
45 -23.3828 2.00000
46 -23.3794 2.00000
47 -23.3651 2.00000
48 -23.3639 2.00000
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55 -23.1501 2.00000
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99 -12.0358 2.00000
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103 -11.8648 2.00000
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107 -11.7892 2.00000
108 -11.7841 2.00000
109 -11.7513 2.00000
110 -11.7147 2.00000
111 -11.6991 2.00000
112 -11.6618 2.00000
113 -11.6385 2.00000
114 -11.6341 2.00000
115 -11.5489 2.00000
116 -11.5488 2.00000
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119 -11.3760 2.00000
120 -11.3752 2.00000
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125 -11.1921 2.00000
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136 -10.7995 2.00000
137 -10.6314 2.00000
138 -10.6309 2.00000
139 -10.5849 2.00000
140 -10.5469 2.00000
141 -10.4260 2.00000
142 -10.3589 2.00000
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145 -10.0634 2.00000
146 -10.0610 2.00000
147 -10.0148 2.00000
148 -9.9798 2.00000
149 -9.9624 2.00000
150 -9.9601 2.00000
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154 -9.8084 2.00000
155 -9.8036 2.00000
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160 -9.6212 2.00000
161 -9.5360 2.00000
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170 -9.2242 2.00000
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195 -8.1764 2.00000
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203 -7.7652 2.00000
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209 -7.2944 2.00000
210 -7.2923 2.00000
211 -7.1675 2.00000
212 -7.1609 2.00000
213 -7.1364 2.00000
214 -7.1214 2.00000
215 -7.1147 2.00000
216 -7.1132 2.00000
217 -7.0698 2.00000
218 -7.0573 2.00000
219 -7.0546 2.00000
220 -7.0346 2.00000
221 -6.9897 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
43.567 50.041 0.006 -0.014 0.001 0.009 -0.019 0.002
50.041 57.479 0.007 -0.016 0.001 0.010 -0.022 0.002
0.006 0.007 8.862 0.002 0.001 12.002 0.003 0.002
-0.014 -0.016 0.002 8.863 -0.002 0.003 12.004 -0.003
0.001 0.001 0.001 -0.002 8.870 0.002 -0.003 12.013
0.009 0.010 12.002 0.003 0.002 16.274 0.004 0.002
-0.019 -0.022 0.003 12.004 -0.003 0.004 16.276 -0.003
0.002 0.002 0.002 -0.003 12.013 0.002 -0.003 16.289
total augmentation occupancy for first ion, spin component: 1
56.791 -45.318 -0.416 1.179 0.545 0.313 -0.832 -0.313
-45.318 37.096 0.324 -0.928 -0.448 -0.251 0.667 0.251
-0.416 0.324 9.129 0.639 0.333 -4.551 -0.385 -0.203
1.179 -0.928 0.639 9.605 -0.651 -0.385 -4.834 0.399
0.545 -0.448 0.333 -0.651 10.884 -0.203 0.399 -5.612
0.313 -0.251 -4.551 -0.385 -0.203 2.423 0.236 0.124
-0.832 0.667 -0.385 -4.834 0.399 0.236 2.598 -0.246
-0.313 0.251 -0.203 0.399 -5.612 0.124 -0.246 3.071
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102416
Edisp (eV): -9.75725
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 138064.09269140340.38358************ -0.00000 -0.00000 -146.17067
Hartree148347.19232149335.26345************ -0.00000 -0.00000 50.03534
E(xc) -2945.53208 -2937.09977 -2943.51971 -0.00000 0.00000 -0.77143
Local ************************281447.65017 0.00000 -0.00000 40.92640
n-local -1694.99236 -1693.03785 -1693.26588 0.00000 0.00000 -5.03692
augment 434.91472 410.63841 429.77590 -0.00000 -0.00000 3.79809
Kinetic 12415.26282 12052.42155 12332.99918 -0.00000 -0.00000 58.93028
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.48337 -12.58182 -10.36201 0.00000 0.00000 -0.05380
-------------------------------------------------------------------------------------
Total -6.57842 -5.14962 -4.08686 0.00000 0.00000 1.65729
in kB -2.30259 -1.80248 -1.43049 0.00000 0.00000 0.58009
external pressure = -1.85 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.860E+02 -.809E-10 0.202E+02 -.481E-12 -.970E-13 -.199E-11 -.860E+02 0.000E+00 -.202E+02 -.277E-03 -.421E-13 0.435E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.04853 5.02762 4.05071 -0.089626 -0.005124 -0.026054
21.84898 2.18285 4.05071 -0.089626 0.005124 -0.026054
1.33462 1.39227 4.36621 0.137651 0.105081 0.076310
15.13507 5.81820 4.36621 0.137651 -0.105081 0.076310
10.96184 1.35146 8.54854 0.086063 -0.019799 -0.002950
24.76229 5.85901 8.54854 0.086063 0.019799 -0.002950
3.83453 4.99630 8.57028 -0.092294 -0.132412 0.011109
17.63498 2.21417 8.57028 -0.092294 0.132412 0.011109
2.02749 2.53236 5.07931 -0.008149 -0.027100 -0.013996
15.82794 4.67811 5.07931 -0.008149 0.027100 -0.013996
7.16662 5.09165 5.22343 0.081389 -0.086677 -0.013370
20.96707 2.11882 5.22343 0.081389 0.086677 -0.013370
9.47674 5.23935 4.32768 0.056483 0.028647 -0.023508
23.27719 1.97112 4.32768 0.056483 -0.028647 -0.023508
7.86365 3.73261 3.30663 -0.014274 0.069901 0.151010
21.66410 3.47786 3.30663 -0.014274 -0.069901 0.151010
26.22996 6.88097 3.15211 0.054627 0.001747 0.024514
12.42951 0.32950 3.15211 0.054627 -0.001747 0.024514
0.95013 3.34291 7.49392 -0.019084 0.136428 0.098235
14.75058 3.86756 7.49392 -0.019084 -0.136428 0.098235
26.77367 4.09944 3.25815 -0.011031 -0.044756 0.029245
12.97322 3.11103 3.25815 -0.011031 0.044756 0.029245
10.36382 2.38815 2.81906 0.053610 -0.110204 -0.132121
24.16427 4.82232 2.81906 0.053610 0.110204 -0.132121
4.69756 2.65890 5.99325 -0.039539 -0.024766 0.078031
18.49801 4.55157 5.99325 -0.039539 0.024766 0.078031
5.17905 3.31219 3.51300 -0.230114 0.169353 -0.152790
18.97950 3.89828 3.51300 -0.230114 -0.169353 -0.152790
2.23075 5.08865 4.19507 0.038125 -0.058452 0.000860
16.03120 2.12182 4.19507 0.038125 0.058452 0.000860
4.54395 6.03187 9.33349 0.066534 0.004441 0.018019
18.34440 1.17860 9.33349 0.066534 -0.004441 0.018019
7.61255 6.18399 3.09576 0.171472 -0.063374 0.120136
21.41300 1.02648 3.09576 0.171472 0.063374 0.120136
10.11595 2.44924 7.97534 -0.052970 0.013950 -0.065985
23.91640 4.76123 7.97534 -0.052970 -0.013950 -0.065985
1.90556 1.13533 3.05330 0.079033 -0.005445 -0.091678
15.70601 6.07514 3.05330 0.079033 0.005445 -0.091678
10.71581 1.08118 9.95065 -0.072725 0.006817 0.091569
24.51626 6.12929 9.95065 -0.072725 -0.006817 0.091569
4.42579 4.91626 7.16542 -0.048034 -0.047142 -0.002128
18.22624 2.29421 7.16542 -0.048034 0.047142 -0.002128
27.47049 1.75308 4.29313 -0.086542 0.044047 -0.046567
13.67004 5.45739 4.29313 -0.086542 -0.044047 -0.046567
12.41714 1.79230 8.35307 0.028163 -0.009990 0.023792
26.21759 5.41817 8.35307 0.028163 0.009990 0.023792
2.38004 5.34573 8.46074 0.063973 0.057623 0.009054
16.18049 1.86474 8.46074 0.063973 -0.057623 0.009054
1.45793 0.16293 5.24148 -0.040292 -0.030969 0.024003
15.25838 7.04754 5.24148 -0.040292 0.030969 0.024003
10.75302 0.11969 7.70415 -0.029507 -0.045417 -0.015757
24.55347 7.09078 7.70415 -0.029507 0.045417 -0.015757
3.93210 3.64105 9.18250 0.048710 0.078295 0.010063
17.73255 3.56942 9.18250 0.048710 -0.078295 0.010063
11.11927 3.41994 5.62194 -0.081612 -0.003447 0.151533
24.91972 3.79053 5.62194 -0.081612 0.003447 0.151533
1.85580 0.65877 7.95053 0.046059 -0.068905 0.063867
15.65625 6.55170 7.95053 0.046059 0.068905 0.063867
10.29314 0.54634 5.12629 0.040075 0.002229 0.093902
24.09359 6.66413 5.12629 0.040075 -0.002229 0.093902
12.71510 4.14733 9.58630 0.028737 0.044924 0.021454
26.51555 3.06314 9.58630 0.028737 -0.044924 0.021454
26.97078 5.70432 5.81273 -0.016123 -0.037748 -0.011788
13.17033 1.50615 5.81273 -0.016123 0.037748 -0.011788
12.95110 5.90432 7.19283 -0.160268 -0.006998 0.033272
26.75155 1.30615 7.19283 -0.160268 0.006998 0.033272
1.73464 2.48332 10.25792 0.040341 -0.117248 0.095562
15.53509 4.72715 10.25792 0.040341 0.117248 0.095562
5.18282 6.38183 3.16115 -0.058007 -0.096221 -0.001627
18.98327 0.82864 3.16115 -0.058007 0.096221 -0.001627
7.37765 6.63195 9.99283 0.005494 0.101786 0.015119
21.17810 0.57852 9.99283 0.005494 -0.101786 0.015119
7.52688 2.78667 7.07773 -0.054213 0.055198 -0.003441
21.32733 4.42380 7.07773 -0.054213 -0.055198 -0.003441
7.46195 7.16548 7.41326 0.022710 -0.001732 0.008971
21.26240 0.04499 7.41326 0.022710 0.001732 0.008971
4.88383 7.14852 5.83071 -0.077347 0.059499 -0.111225
18.68428 0.06195 5.83071 -0.077347 -0.059499 -0.111225
7.05398 3.31185 10.42313 -0.053524 -0.069652 -0.174721
20.85443 3.89862 10.42313 -0.053524 0.069652 -0.174721
5.25806 1.37114 8.56765 -0.038626 0.028100 -0.131070
19.05851 5.83933 8.56765 -0.038626 -0.028100 -0.131070
7.00008 1.33281 4.69346 0.025383 -0.061021 -0.030773
20.80053 5.87766 4.69346 0.025383 0.061021 -0.030773
9.08153 4.94498 8.13135 -0.032684 0.047836 -0.001467
22.88198 2.26549 8.13135 -0.032684 -0.047836 -0.001467
13.44438 6.94967 9.90146 0.028259 0.043733 -0.020556
27.24483 0.26080 9.90146 0.028259 -0.043733 -0.020556
27.00354 6.56121 2.65326 -0.036516 -0.022495 -0.035739
13.20309 0.64926 2.65326 -0.036516 0.022495 -0.035739
1.34688 3.05780 6.63828 0.034856 0.013534 -0.074499
15.14733 4.15267 6.63828 0.034856 -0.013534 -0.074499
26.57042 0.50564 3.59840 0.019856 -0.033364 -0.033671
12.76997 6.70483 3.59840 0.019856 0.033364 -0.033671
1.46898 4.13185 7.82491 -0.019488 -0.015573 -0.038764
15.26943 3.07862 7.82491 -0.019488 0.015573 -0.038764
27.11844 3.26134 3.69445 -0.066160 -0.053172 -0.031339
13.31799 3.94913 3.69445 -0.066160 0.053172 -0.031339
26.24165 3.78463 2.50558 0.036557 0.038732 0.030459
12.44120 3.42584 2.50558 0.036557 -0.038732 0.030459
9.58897 2.98980 2.90119 -0.203047 -0.043113 0.110517
23.38942 4.22067 2.90119 -0.203047 0.043113 0.110517
23.84719 5.62421 2.36735 -0.011719 -0.066398 0.025894
10.04674 1.58626 2.36735 -0.011719 0.066398 0.025894
26.61133 1.90934 6.43935 -0.039965 -0.028644 0.017116
12.81088 5.30113 6.43935 -0.039965 0.028644 0.017116
3.80328 2.24520 5.96936 0.004951 0.024889 -0.114212
17.60373 4.96527 5.96936 0.004951 -0.024889 -0.114212
4.58293 3.54254 6.50315 0.058061 0.041759 0.073190
18.38338 3.66793 6.50315 0.058061 -0.041759 0.073190
6.16053 3.44578 3.37558 0.013771 -0.114971 -0.116395
19.96098 3.76469 3.37558 0.013771 0.114971 -0.116395
5.07825 2.81611 4.38113 0.084008 0.008164 0.121578
18.87870 4.39436 4.38113 0.084008 -0.008164 0.121578
1.78877 4.28058 4.56566 0.113188 -0.012645 -0.020394
15.58922 2.92989 4.56566 0.113188 0.012645 -0.020394
7.51384 2.12653 4.43885 0.112128 0.036298 0.024649
21.31429 5.08394 4.43885 0.112128 -0.036298 0.024649
10.79267 3.14630 6.52807 -0.043487 0.002856 -0.110797
24.59312 4.06417 6.52807 -0.043487 -0.002856 -0.110797
10.47362 4.08051 5.27644 0.005316 -0.000569 -0.033634
24.27407 3.12996 5.27644 0.005316 0.000569 -0.033634
2.08244 6.95105 8.27973 -0.049499 0.037024 -0.063071
15.88289 0.25942 8.27973 -0.049499 -0.037024 -0.063071
10.08686 6.86316 4.76282 -0.026369 0.057747 -0.033271
23.88731 0.34731 4.76282 -0.026369 -0.057747 -0.033271
12.60596 3.28280 9.08789 -0.014581 -0.081232 -0.010983
26.40641 3.92767 9.08789 -0.014581 0.081232 -0.010983
1.71904 0.52444 6.98207 0.021327 -0.018549 -0.076040
15.51949 6.68603 6.98207 0.021327 0.018549 -0.076040
10.33949 0.41092 6.12233 0.048081 0.019891 -0.051163
24.13994 6.79955 6.12233 0.048081 -0.019891 -0.051163
12.74246 3.90120 10.52464 0.023885 -0.013767 0.001428
26.54291 3.30927 10.52464 0.023885 0.013767 0.001428
-0.05886 6.50397 5.76311 0.051505 0.021218 -0.023051
13.74159 0.70650 5.76311 0.051505 -0.021218 -0.023051
12.09340 6.38003 7.38640 0.019418 0.001974 -0.072246
25.89385 0.83044 7.38640 0.019418 -0.001974 -0.072246
2.51815 2.99431 9.90059 0.024250 -0.032009 -0.002115
16.31860 4.21616 9.90059 0.024250 0.032009 -0.002115
12.96472 1.65872 6.78264 -0.017379 0.018902 -0.056621
26.76517 5.55175 6.78264 -0.017379 -0.018902 -0.056621
6.46541 6.26230 3.08338 -0.168467 0.122237 -0.095093
20.26586 0.94817 3.08338 -0.168467 -0.122237 -0.095093
6.50719 6.19038 10.08296 -0.049559 -0.006106 0.025779
20.30764 1.02009 10.08296 -0.049559 0.006106 0.025779
8.41667 2.54669 7.44185 0.018842 -0.034232 0.063021
22.21712 4.66378 7.44185 0.018842 0.034232 0.063021
4.84898 -0.01363 2.74936 -0.008143 -0.037644 0.048096
18.64943 0.01363 2.74936 -0.008143 0.037644 0.048096
7.33929 0.22806 10.54000 0.014774 -0.023522 -0.067451
21.13974 6.98241 10.54000 0.014774 0.023522 -0.067451
7.56025 3.73918 6.86448 -0.014787 -0.040970 0.037227
21.36070 3.47129 6.86448 -0.014787 0.040970 0.037227
7.69619 6.33030 6.96965 -0.014997 0.002566 0.003624
21.49664 0.88017 6.96965 -0.014997 -0.002566 0.003624
4.70134 6.31866 6.35930 0.093822 -0.146372 0.097783
18.50179 0.89181 6.35930 0.093822 0.146372 0.097783
6.39720 2.82186 9.89024 0.124071 0.097054 0.048497
20.19765 4.38861 9.89024 0.124071 -0.097054 0.048497
7.46962 6.98085 8.40825 -0.008877 -0.043387 0.046553
21.27007 0.22962 8.40825 -0.008877 0.043387 0.046553
5.17742 6.89646 4.92066 -0.039268 0.087439 0.143955
18.97787 0.31401 4.92066 -0.039268 -0.087439 0.143955
7.58910 3.78957 9.75901 0.031628 0.005507 0.076447
21.38955 3.42090 9.75901 0.031628 -0.005507 0.076447
4.82860 0.53015 8.87001 0.062461 -0.014295 0.014352
18.62905 6.68032 8.87001 0.062461 0.014295 0.014352
7.45184 0.57010 4.27368 -0.028701 0.005549 0.020495
21.25229 6.64037 4.27368 -0.028701 -0.005549 0.020495
9.69687 4.22226 8.37311 -0.001795 -0.047638 -0.012419
23.49732 2.98821 8.37311 -0.001795 0.047638 -0.012419
1.83561 5.94357 4.57015 0.060057 0.080411 0.092101
15.63606 1.26690 4.57015 0.060057 -0.080411 0.092101
9.52731 5.78389 8.36426 0.042035 -0.016238 -0.045978
23.32776 1.42658 8.36426 0.042035 0.016238 -0.045978
4.66330 2.14296 8.76271 -0.010656 -0.044808 -0.051768
18.46375 5.06751 8.76271 -0.010656 0.044808 -0.051768
12.54420 6.86678 10.27535 0.021480 -0.005143 0.023887
26.34465 0.34369 10.27535 0.021480 0.005143 0.023887
13.36051 0.57578 9.37105 -0.014447 -0.036986 0.007577
27.16096 6.63469 9.37105 -0.014447 0.036986 0.007577
15.91274 5.41701 10.83284 -0.090871 -0.097020 -0.087733
2.11229 1.79346 10.83284 -0.090871 0.097020 -0.087733
11.73418 1.85577 4.42282 -0.058906 0.025475 0.011511
25.53463 5.35470 4.42282 -0.058906 -0.025475 0.011511
4.09636 4.92078 3.76333 0.043447 0.083026 -0.022737
17.89681 2.28969 3.76333 0.043447 -0.083026 -0.022737
6.17416 1.31053 6.69359 0.040304 0.004579 0.062433
19.97461 5.89994 6.69359 0.040304 -0.004579 0.062433
14.18936 5.35921 8.76525 0.017301 0.004319 -0.023043
0.38891 1.85126 8.76525 0.017301 -0.004319 -0.023043
-----------------------------------------------------------------------------------
total drift: -0.000021 -0.000000 -0.001992
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1010.6557389885 eV
energy without entropy= -1010.6557389885 energy(sigma->0) = -1010.65573899
d Force = 0.6466255E-01[ 0.208E-01, 0.108E+00] d Energy = 0.6539863E-01-0.736E-03
d Force =-0.1058748E+02[-0.992E+01,-0.113E+02] d Ewald =-0.1058279E+02-0.468E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.065399 1 .order -0.064663 -0.108495 -0.020831
(g-gl).g = 0.280E+00 g.g = 0.259E+00 gl.gl = 0.274E+00
g(Force) = 0.259E+00 g(Stress)= 0.000E+00 ortho =-0.357E-03
gamma = 1.02243
trial = 0.41879
opt step = 0.51252 (harmonic = 0.51830) maximal distance =0.03204898
next E = -1010.658078 (d E = -0.06774)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 69( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.3718614E-02 (-0.2086164E+00)
number of electron 639.9999950 magnetization
augmentation part 48.6872545 magnetization
free energy = -0.100089476419E+04 energy without entropy= -0.100089476419E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 69( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.3683702E-02 (-0.4067369E-02)
number of electron 639.9999950 magnetization
augmentation part 48.6881502 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0126
1.0126
free energy = -0.100089844789E+04 energy without entropy= -0.100089844789E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 69( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.2630066E-03 (-0.7371258E-04)
number of electron 639.9999950 magnetization
augmentation part 48.6886694 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5083
1.0234 1.9933
free energy = -0.100089818488E+04 energy without entropy= -0.100089818488E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 69( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.6609980E-04 (-0.5666810E-04)
number of electron 639.9999950 magnetization
augmentation part 48.6890781 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3780
2.2184 0.9578 0.9578
free energy = -0.100089811878E+04 energy without entropy= -0.100089811878E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 69( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.9477226E-06 (-0.1070207E-04)
number of electron 639.9999950 magnetization
augmentation part 48.6890090 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3602
2.4219 1.0981 1.0981 0.8228
free energy = -0.100089811783E+04 energy without entropy= -0.100089811783E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 69( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.3685476E-05 (-0.2607291E-05)
number of electron 639.9999950 magnetization
augmentation part 48.6890090 magnetization
free energy = -0.100089812152E+04 energy without entropy= -0.100089812152E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.4646 2 -99.4646 3 -98.7577 4 -98.7577 5 -98.3779
6 -98.3779 7 -98.5745 8 -98.5745 9 -78.5689 10 -78.5689
11 -78.8450 12 -78.8450 13 -79.1180 14 -79.1180 15 -79.1672
16 -79.1672 17 -79.4204 18 -79.4204 19 -78.4777 20 -78.4777
21 -79.3015 22 -79.3015 23 -79.9122 24 -79.9122 25 -79.5925
26 -79.5925 27 -79.9592 28 -79.9592 29 -79.9630 30 -79.9630
31 -78.0629 32 -78.0629 33 -79.5860 34 -79.5860 35 -78.2277
36 -78.2277 37 -78.0539 38 -78.0539 39 -77.6629 40 -77.6629
41 -78.4140 42 -78.4140 43 -78.5231 44 -78.5231 45 -78.2036
46 -78.2036 47 -78.1684 48 -78.1684 49 -78.5988 50 -78.5988
51 -78.1848 52 -78.1848 53 -78.2046 54 -78.2046 55 -79.0316
56 -79.0316 57 -78.4205 58 -78.4205 59 -78.8021 60 -78.8021
61 -78.9241 62 -78.9241 63 -78.7137 64 -78.7137 65 -78.7298
66 -78.7298 67 -79.0432 68 -79.0432 69 -79.3277 70 -79.3277
71 -78.4376 72 -78.4376 73 -78.9335 74 -78.9335 75 -78.5216
76 -78.5216 77 -79.0134 78 -79.0134 79 -77.3430 80 -77.3430
81 -78.7534 82 -78.7534 83 -79.5107 84 -79.5107 85 -77.9155
86 -77.9155 87 -79.0681 88 -79.0681 89 -43.4062 90 -43.4062
91 -42.1768 92 -42.1768 93 -42.3846 94 -42.3846 95 -41.7063
96 -41.7063 97 -42.2510 98 -42.2510 99 -43.3482 100 -43.3482
101 -43.2940 102 -43.2940 103 -43.8580 104 -43.8580 105 -42.6005
106 -42.6005 107 -43.0668 108 -43.0668 109 -42.2129 110 -42.2129
111 -43.1467 112 -43.1467 113 -43.0255 114 -43.0255 115 -43.1750
116 -43.1750 117 -43.1918 118 -43.1918 119 -42.2045 120 -42.2045
121 -42.5776 122 -42.5776 123 -41.6476 124 -41.6476 125 -42.4381
126 -42.4381 127 -41.9052 128 -41.9052 129 -42.0562 130 -42.0562
131 -41.8685 132 -41.8685 133 -43.0293 134 -43.0293 135 -42.3158
136 -42.3158 137 -41.8910 138 -41.8910 139 -42.0833 140 -42.0833
141 -41.8201 142 -41.8201 143 -41.6193 144 -41.6193 145 -42.0338
146 -42.0338 147 -42.1943 148 -42.1943 149 -43.6059 150 -43.6059
151 -42.3240 152 -42.3240 153 -42.6334 154 -42.6334 155 -42.3971
156 -42.3971 157 -42.1843 158 -42.1843 159 -41.3276 160 -41.3276
161 -41.3726 162 -41.3726 163 -42.8198 164 -42.8198 165 -41.2928
166 -41.2928 167 -42.1046 168 -42.1046 169 -43.1958 170 -43.1958
171 -41.7189 172 -41.7189 173 -42.6396 174 -42.6396 175 -41.7153
176 -41.7153 177 -42.1067 178 -42.1067 179 -42.8194 180 -42.8194
181 -42.3424 182 -42.3424 183 -43.0870 184 -43.0870 185 -43.0344
186 -43.0344 187 -45.0393 188 -45.0393 189 -42.8361 190 -42.8361
191 -42.4949 192 -42.4949
E-fermi : -3.7078 XC(G=0): -3.5736 alpha+bet : -2.5444
Fermi energy: -3.7078011147
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.8408 2.00000
2 -27.8407 2.00000
3 -27.1195 2.00000
4 -27.1195 2.00000
5 -26.9042 2.00000
6 -26.9042 2.00000
7 -26.7794 2.00000
8 -26.7794 2.00000
9 -24.7340 2.00000
10 -24.7339 2.00000
11 -24.6007 2.00000
12 -24.6004 2.00000
13 -24.4189 2.00000
14 -24.4189 2.00000
15 -24.2848 2.00000
16 -24.2847 2.00000
17 -24.1503 2.00000
18 -24.1425 2.00000
19 -24.1299 2.00000
20 -24.1230 2.00000
21 -24.1060 2.00000
22 -24.1048 2.00000
23 -23.9229 2.00000
24 -23.9229 2.00000
25 -23.8458 2.00000
26 -23.8453 2.00000
27 -23.8294 2.00000
28 -23.8294 2.00000
29 -23.7284 2.00000
30 -23.7259 2.00000
31 -23.6917 2.00000
32 -23.6847 2.00000
33 -23.6630 2.00000
34 -23.6580 2.00000
35 -23.5876 2.00000
36 -23.5855 2.00000
37 -23.5644 2.00000
38 -23.5625 2.00000
39 -23.5287 2.00000
40 -23.5271 2.00000
41 -23.4960 2.00000
42 -23.4910 2.00000
43 -23.4241 2.00000
44 -23.4177 2.00000
45 -23.3801 2.00000
46 -23.3766 2.00000
47 -23.3728 2.00000
48 -23.3717 2.00000
49 -23.2964 2.00000
50 -23.2963 2.00000
51 -23.2654 2.00000
52 -23.2652 2.00000
53 -23.1877 2.00000
54 -23.1868 2.00000
55 -23.1582 2.00000
56 -23.1581 2.00000
57 -22.9295 2.00000
58 -22.9293 2.00000
59 -22.8999 2.00000
60 -22.8999 2.00000
61 -22.8497 2.00000
62 -22.8494 2.00000
63 -22.8347 2.00000
64 -22.8344 2.00000
65 -22.7850 2.00000
66 -22.7849 2.00000
67 -22.7046 2.00000
68 -22.7046 2.00000
69 -22.6296 2.00000
70 -22.6294 2.00000
71 -22.5509 2.00000
72 -22.5491 2.00000
73 -22.5185 2.00000
74 -22.5156 2.00000
75 -22.5064 2.00000
76 -22.5049 2.00000
77 -22.3883 2.00000
78 -22.3882 2.00000
79 -22.0081 2.00000
80 -22.0081 2.00000
81 -14.1659 2.00000
82 -14.1657 2.00000
83 -13.2332 2.00000
84 -13.2324 2.00000
85 -13.0854 2.00000
86 -13.0847 2.00000
87 -12.8670 2.00000
88 -12.8630 2.00000
89 -12.6635 2.00000
90 -12.6615 2.00000
91 -12.6099 2.00000
92 -12.6064 2.00000
93 -12.4961 2.00000
94 -12.4953 2.00000
95 -12.2767 2.00000
96 -12.2767 2.00000
97 -12.0652 2.00000
98 -12.0550 2.00000
99 -12.0450 2.00000
100 -12.0377 2.00000
101 -11.9279 2.00000
102 -11.9222 2.00000
103 -11.8700 2.00000
104 -11.8663 2.00000
105 -11.8297 2.00000
106 -11.8230 2.00000
107 -11.7848 2.00000
108 -11.7747 2.00000
109 -11.7517 2.00000
110 -11.7205 2.00000
111 -11.7039 2.00000
112 -11.6665 2.00000
113 -11.6422 2.00000
114 -11.6389 2.00000
115 -11.5517 2.00000
116 -11.5516 2.00000
117 -11.4783 2.00000
118 -11.4772 2.00000
119 -11.3792 2.00000
120 -11.3773 2.00000
121 -11.3242 2.00000
122 -11.3188 2.00000
123 -11.2526 2.00000
124 -11.2375 2.00000
125 -11.1958 2.00000
126 -11.1864 2.00000
127 -11.1022 2.00000
128 -11.1011 2.00000
129 -11.0227 2.00000
130 -11.0222 2.00000
131 -10.9552 2.00000
132 -10.9465 2.00000
133 -10.8617 2.00000
134 -10.8611 2.00000
135 -10.8214 2.00000
136 -10.8032 2.00000
137 -10.6332 2.00000
138 -10.6328 2.00000
139 -10.5854 2.00000
140 -10.5463 2.00000
141 -10.4287 2.00000
142 -10.3598 2.00000
143 -10.3229 2.00000
144 -10.3027 2.00000
145 -10.0684 2.00000
146 -10.0663 2.00000
147 -10.0184 2.00000
148 -9.9830 2.00000
149 -9.9664 2.00000
150 -9.9635 2.00000
151 -9.8824 2.00000
152 -9.8778 2.00000
153 -9.8123 2.00000
154 -9.7950 2.00000
155 -9.7948 2.00000
156 -9.7877 2.00000
157 -9.7381 2.00000
158 -9.7152 2.00000
159 -9.6521 2.00000
160 -9.6257 2.00000
161 -9.5400 2.00000
162 -9.5321 2.00000
163 -9.5172 2.00000
164 -9.4982 2.00000
165 -9.4501 2.00000
166 -9.4275 2.00000
167 -9.3687 2.00000
168 -9.3651 2.00000
169 -9.2473 2.00000
170 -9.2263 2.00000
171 -9.1745 2.00000
172 -9.1535 2.00000
173 -8.8998 2.00000
174 -8.8950 2.00000
175 -8.8840 2.00000
176 -8.8795 2.00000
177 -8.8390 2.00000
178 -8.8135 2.00000
179 -8.7120 2.00000
180 -8.6891 2.00000
181 -8.6069 2.00000
182 -8.5968 2.00000
183 -8.5788 2.00000
184 -8.5757 2.00000
185 -8.5410 2.00000
186 -8.5270 2.00000
187 -8.4319 2.00000
188 -8.4207 2.00000
189 -8.4021 2.00000
190 -8.3956 2.00000
191 -8.3233 2.00000
192 -8.3059 2.00000
193 -8.2082 2.00000
194 -8.1941 2.00000
195 -8.1806 2.00000
196 -8.1692 2.00000
197 -8.0901 2.00000
198 -8.0833 2.00000
199 -7.9810 2.00000
200 -7.9721 2.00000
201 -7.8650 2.00000
202 -7.8535 2.00000
203 -7.7626 2.00000
204 -7.7551 2.00000
205 -7.6496 2.00000
206 -7.6478 2.00000
207 -7.4130 2.00000
208 -7.4113 2.00000
209 -7.2931 2.00000
210 -7.2908 2.00000
211 -7.1700 2.00000
212 -7.1614 2.00000
213 -7.1382 2.00000
214 -7.1248 2.00000
215 -7.1153 2.00000
216 -7.1150 2.00000
217 -7.0725 2.00000
218 -7.0602 2.00000
219 -7.0573 2.00000
220 -7.0387 2.00000
221 -6.9930 2.00000
222 -6.9930 2.00000
223 -6.9660 2.00000
224 -6.9593 2.00000
225 -6.8726 2.00000
226 -6.8719 2.00000
227 -6.8207 2.00000
228 -6.7948 2.00000
229 -6.7366 2.00000
230 -6.7269 2.00000
231 -6.7048 2.00000
232 -6.7018 2.00000
233 -6.6619 2.00000
234 -6.6575 2.00000
235 -6.6394 2.00000
236 -6.6332 2.00000
237 -6.6024 2.00000
238 -6.5947 2.00000
239 -6.5717 2.00000
240 -6.5685 2.00000
241 -6.5405 2.00000
242 -6.5240 2.00000
243 -6.5182 2.00000
244 -6.5173 2.00000
245 -6.4739 2.00000
246 -6.4564 2.00000
247 -6.4316 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
43.565 50.039 0.006 -0.014 0.001 0.009 -0.019 0.002
50.039 57.477 0.007 -0.016 0.002 0.010 -0.022 0.002
0.006 0.007 8.861 0.002 0.001 12.001 0.003 0.002
-0.014 -0.016 0.002 8.863 -0.002 0.003 12.003 -0.002
0.001 0.002 0.001 -0.002 8.870 0.002 -0.002 12.013
0.009 0.010 12.001 0.003 0.002 16.273 0.004 0.002
-0.019 -0.022 0.003 12.003 -0.002 0.004 16.275 -0.003
0.002 0.002 0.002 -0.002 12.013 0.002 -0.003 16.288
total augmentation occupancy for first ion, spin component: 1
56.700 -45.247 -0.393 1.166 0.624 0.298 -0.823 -0.359
-45.247 37.040 0.306 -0.917 -0.512 -0.240 0.660 0.289
-0.393 0.306 9.116 0.632 0.330 -4.543 -0.381 -0.201
1.166 -0.917 0.632 9.568 -0.645 -0.381 -4.812 0.395
0.624 -0.512 0.330 -0.645 10.889 -0.201 0.395 -5.616
0.298 -0.240 -4.543 -0.381 -0.201 2.418 0.233 0.123
-0.823 0.660 -0.381 -4.812 0.395 0.233 2.585 -0.243
-0.359 0.289 -0.201 0.395 -5.616 0.123 -0.243 3.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102376
Edisp (eV): -9.75993
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 138068.48857140345.76949************ -0.00000 -0.00000 -143.51736
Hartree148346.00256149335.52367************ -0.00000 -0.00000 50.66374
E(xc) -2945.48780 -2937.06149 -2943.51833 0.00000 -0.00000 -0.75884
Local ************************281453.25399 -0.00000 0.00000 38.14915
n-local -1694.90385 -1692.95817 -1693.21071 -0.00000 -0.00000 -4.94993
augment 434.86068 410.60457 429.85502 -0.00000 -0.00000 3.76866
Kinetic 12414.32524 12051.77884 12334.13591 -0.00000 0.00000 58.34822
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.48951 -12.57868 -10.36935 0.00000 0.00000 -0.04883
-------------------------------------------------------------------------------------
Total -6.65267 -5.20984 -4.38185 0.00000 0.00000 1.65481
in kB -2.32858 -1.82356 -1.53375 0.00000 0.00000 0.57922
external pressure = -1.90 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.865E+02 -.690E-10 0.198E+02 -.946E-12 -.121E-12 0.909E-12 -.865E+02 0.000E+00 -.199E+02 0.172E-01 -.878E-11 0.135E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.04815 5.02803 4.05094 -0.155292 -0.005150 -0.038360
21.84860 2.18244 4.05094 -0.155292 0.005150 -0.038360
1.33524 1.39225 4.36597 0.087387 0.149656 0.075563
15.13569 5.81822 4.36597 0.087387 -0.149656 0.075563
10.96159 1.35111 8.54825 0.091758 -0.024182 0.051816
24.76204 5.85936 8.54825 0.091758 0.024182 0.051816
3.83485 4.99685 8.57030 -0.087412 -0.177187 0.001317
17.63530 2.21362 8.57030 -0.087412 0.177187 0.001317
2.02672 2.53292 5.07904 0.001198 -0.018979 -0.007912
15.82717 4.67755 5.07904 0.001198 0.018979 -0.007912
7.16530 5.09247 5.22469 0.117346 -0.097543 -0.061713
20.96575 2.11800 5.22469 0.117346 0.097543 -0.061713
9.47577 5.24034 4.32579 0.102150 0.034158 0.008765
23.27622 1.97013 4.32579 0.102150 -0.034158 0.008765
7.86566 3.73084 3.30802 -0.035077 0.107237 0.168000
21.66611 3.47963 3.30802 -0.035077 -0.107237 0.168000
26.23073 6.87916 3.15140 0.069915 0.037885 0.045409
12.43028 0.33131 3.15140 0.069915 -0.037885 0.045409
0.94889 3.34412 7.49324 -0.008651 0.145937 0.099353
14.74934 3.86635 7.49324 -0.008651 -0.145937 0.099353
26.77255 4.09871 3.25594 -0.012533 -0.086933 0.040434
12.97210 3.11176 3.25594 -0.012533 0.086933 0.040434
10.36262 2.38687 2.81846 0.087870 -0.154079 -0.141543
24.16307 4.82360 2.81846 0.087870 0.154079 -0.141543
4.69828 2.65750 5.99436 -0.068125 -0.077362 0.045246
18.49873 4.55297 5.99436 -0.068125 0.077362 0.045246
5.18074 3.31322 3.51356 -0.222597 0.174807 -0.136928
18.98119 3.89725 3.51356 -0.222597 -0.174807 -0.136928
2.23183 5.08979 4.19798 0.051743 -0.095727 -0.012688
16.03228 2.12068 4.19798 0.051743 0.095727 -0.012688
4.54415 6.03199 9.33329 0.080606 0.025180 0.029794
18.34460 1.17848 9.33329 0.080606 -0.025180 0.029794
7.61117 6.18438 3.09607 0.164010 -0.092956 0.133472
21.41162 1.02609 3.09607 0.164010 0.092956 0.133472
10.11563 2.44929 7.97733 -0.064735 0.028360 -0.085266
23.91608 4.76118 7.97733 -0.064735 -0.028360 -0.085266
1.90611 1.13560 3.05373 0.100814 -0.016160 -0.119439
15.70656 6.07487 3.05373 0.100814 0.016160 -0.119439
10.71622 1.07913 9.95041 -0.074101 0.008188 0.079699
24.51667 6.13134 9.95041 -0.074101 -0.008188 0.079699
4.42602 4.91580 7.16538 -0.047556 -0.036749 -0.000144
18.22647 2.29467 7.16538 -0.047556 0.036749 -0.000144
27.47041 1.75307 4.29093 -0.072797 0.036691 -0.040163
13.66996 5.45740 4.29093 -0.072797 -0.036691 -0.040163
12.41639 1.79228 8.35347 0.043563 -0.008006 0.009763
26.21684 5.41819 8.35347 0.043563 0.008006 0.009763
2.38074 5.34620 8.46061 0.045672 0.065116 0.007889
16.18119 1.86427 8.46061 0.045672 -0.065116 0.007889
1.45785 0.16464 5.24162 -0.038811 -0.064914 0.044775
15.25830 7.04583 5.24162 -0.038811 0.064914 0.044775
10.75286 0.12016 7.70345 -0.032151 -0.060803 -0.035137
24.55331 7.09031 7.70345 -0.032151 0.060803 -0.035137
3.93230 3.64155 9.18322 0.048802 0.090258 0.004154
17.73275 3.56892 9.18322 0.048802 -0.090258 0.004154
11.11799 3.41995 5.62266 -0.088501 -0.007564 0.175622
24.91844 3.79052 5.62266 -0.088501 0.007564 0.175622
1.85556 0.65945 7.95069 0.058304 -0.084998 0.104476
15.65601 6.55102 7.95069 0.058304 0.084998 0.104476
10.29351 0.54592 5.12565 0.036807 -0.019122 0.130237
24.09396 6.66455 5.12565 0.036807 0.019122 0.130237
12.71461 4.14763 9.58598 0.030566 0.038449 0.044151
26.51506 3.06284 9.58598 0.030566 -0.038449 0.044151
26.97105 5.70357 5.81186 -0.014302 -0.036398 -0.007692
13.17060 1.50690 5.81186 -0.014302 0.036398 -0.007692
12.95098 5.90290 7.19252 -0.175901 0.010032 0.039264
26.75143 1.30757 7.19252 -0.175901 -0.010032 0.039264
1.73336 2.48359 10.25798 0.044115 -0.188141 0.149483
15.53381 4.72688 10.25798 0.044115 0.188141 0.149483
5.18307 6.38415 3.15871 -0.057370 -0.157249 0.039304
18.98352 0.82632 3.15871 -0.057370 0.157249 0.039304
7.37753 6.63194 9.99299 -0.001529 0.067908 -0.005318
21.17798 0.57853 9.99299 -0.001529 -0.067908 -0.005318
7.52718 2.78731 7.07778 -0.072017 0.009819 -0.001373
21.32763 4.42316 7.07778 -0.072017 -0.009819 -0.001373
7.46218 7.16555 7.41321 0.025460 -0.006531 0.029119
21.26263 0.04492 7.41321 0.025460 0.006531 0.029119
4.88648 7.14798 5.83086 -0.086173 0.064346 -0.117334
18.68693 0.06249 5.83086 -0.086173 -0.064346 -0.117334
7.05602 3.30843 10.42290 -0.156840 -0.141089 -0.236479
20.85647 3.90204 10.42290 -0.156840 0.141089 -0.236479
5.25882 1.37149 8.56817 -0.045678 -0.011135 -0.125469
19.05927 5.83898 8.56817 -0.045678 0.011135 -0.125469
7.00365 1.33217 4.69511 0.002527 -0.068073 -0.018979
20.80410 5.87830 4.69511 0.002527 0.068073 -0.018979
9.07742 4.94520 8.12942 -0.026971 0.047766 -0.004020
22.87787 2.26527 8.12942 -0.026971 -0.047766 -0.004020
13.44453 6.94884 9.90162 0.019409 0.069242 -0.038833
27.24498 0.26163 9.90162 0.019409 -0.069242 -0.038833
27.00497 6.55898 2.65388 -0.037946 -0.026261 -0.038384
13.20452 0.65149 2.65388 -0.037946 0.026261 -0.038384
1.34611 3.05873 6.63781 0.033836 0.014076 -0.073646
15.14656 4.15174 6.63781 0.033836 -0.014076 -0.073646
26.57177 0.50511 3.59746 0.005834 -0.062599 -0.048843
12.77132 6.70536 3.59746 0.005834 0.062599 -0.048843
1.46869 4.13254 7.82482 -0.024858 -0.023393 -0.042863
15.26914 3.07793 7.82482 -0.024858 0.023393 -0.042863
27.11592 3.25869 3.69274 -0.072916 -0.020487 -0.049416
13.31547 3.95178 3.69274 -0.072916 0.020487 -0.049416
26.23860 3.78422 2.50407 0.046816 0.047674 0.043929
12.43815 3.42625 2.50407 0.046816 -0.047674 0.043929
9.58834 2.98768 2.89950 -0.241147 -0.013806 0.116037
23.38879 4.22279 2.89950 -0.241147 0.013806 0.116037
23.84631 5.62745 2.36924 -0.005997 -0.081754 0.032920
10.04586 1.58302 2.36924 -0.005997 0.081754 0.032920
26.60942 1.91168 6.44035 -0.040197 -0.024033 0.008884
12.80897 5.29879 6.44035 -0.040197 0.024033 0.008884
3.80320 2.24346 5.96944 0.039656 0.044339 -0.113045
17.60365 4.96701 5.96944 0.039656 -0.044339 -0.113045
4.58398 3.53993 6.50257 0.050022 0.077871 0.099940
18.38443 3.67054 6.50257 0.050022 -0.077871 0.099940
6.16263 3.44692 3.37559 0.005731 -0.118706 -0.115577
19.96308 3.76355 3.37559 0.005731 0.118706 -0.115577
5.08129 2.81805 4.38263 0.081773 0.006073 0.110816
18.88174 4.39242 4.38263 0.081773 -0.006073 0.110816
1.78764 4.28185 4.56649 0.120614 -0.012316 -0.024177
15.58809 2.92862 4.56649 0.120614 0.012316 -0.024177
7.51752 2.12556 4.44158 0.122788 0.054034 0.016295
21.31797 5.08491 4.44158 0.122788 -0.054034 0.016295
10.79275 3.14527 6.52973 -0.039981 0.012727 -0.135182
24.59320 4.06520 6.52973 -0.039981 -0.012727 -0.135182
10.47189 4.08085 5.27836 0.007736 -0.004826 -0.033581
24.27234 3.12962 5.27836 0.007736 0.004826 -0.033581
2.08335 6.95197 8.28146 -0.055725 0.054278 -0.073865
15.88380 0.25850 8.28146 -0.055725 -0.054278 -0.073865
10.08603 6.86206 4.76327 -0.021408 0.074956 -0.031521
23.88648 0.34841 4.76327 -0.021408 -0.074956 -0.031521
12.60496 3.28330 9.08743 -0.014838 -0.081969 -0.009880
26.40541 3.92717 9.08743 -0.014838 0.081969 -0.009880
1.71908 0.52405 6.98318 0.016800 -0.022137 -0.108910
15.51953 6.68642 6.98318 0.016800 0.022137 -0.108910
10.34001 0.41087 6.12283 0.046363 0.024915 -0.087545
24.14046 6.79960 6.12283 0.046363 -0.024915 -0.087545
12.74444 3.90059 10.52451 0.022689 -0.007135 -0.021187
26.54489 3.30988 10.52451 0.022689 0.007135 -0.021187
-0.05800 6.50283 5.76167 0.047900 0.021078 -0.021283
13.74245 0.70764 5.76167 0.047900 -0.021078 -0.021283
12.09403 6.38089 7.38566 0.031055 -0.007510 -0.073965
25.89448 0.82958 7.38566 0.031055 0.007510 -0.073965
2.51631 2.99424 9.90178 0.051881 -0.013051 -0.014698
16.31676 4.21623 9.90178 0.051881 0.013051 -0.014698
12.96462 1.65899 6.78170 -0.013642 0.018423 -0.054837
26.76507 5.55148 6.78170 -0.013642 -0.018423 -0.054837
6.46023 6.26399 3.08379 -0.156067 0.128114 -0.102786
20.26068 0.94648 3.08379 -0.156067 -0.128114 -0.102786
6.50672 6.19095 10.08424 -0.041083 -0.000487 0.025428
20.30717 1.01952 10.08424 -0.041083 0.000487 0.025428
8.41656 2.54690 7.44182 0.025863 -0.030839 0.067157
22.21701 4.66357 7.44182 0.025863 0.030839 0.067157
4.84749 -0.01156 2.75043 -0.019926 0.008806 0.021151
18.64794 0.01156 2.75043 -0.019926 -0.008806 0.021151
7.34057 0.22823 10.53877 0.012319 0.006267 -0.048019
21.14102 6.98224 10.53877 0.012319 -0.006267 -0.048019
7.55860 3.73937 6.86626 -0.006803 -0.001847 0.029712
21.35905 3.47110 6.86626 -0.006803 0.001847 0.029712
7.69625 6.33021 6.97007 -0.013799 -0.003436 -0.005597
21.49670 0.88026 6.97007 -0.013799 0.003436 -0.005597
4.70381 6.31851 6.35979 0.093179 -0.155681 0.099050
18.50426 0.89196 6.35979 0.093179 0.155681 0.099050
6.39414 2.82772 9.88264 0.216285 0.157386 0.127465
20.19459 4.38275 9.88264 0.216285 -0.157386 0.127465
7.46885 6.97968 8.40823 -0.007629 -0.035587 0.042379
21.26930 0.23079 8.40823 -0.007629 0.035587 0.042379
5.17929 6.89683 4.92041 -0.034405 0.087887 0.148924
18.97974 0.31364 4.92041 -0.034405 -0.087887 0.148924
7.59179 3.79191 9.76407 0.043733 0.015015 0.061907
21.39224 3.41856 9.76407 0.043733 -0.015015 0.061907
4.83173 0.52896 8.87225 0.073167 0.012475 0.002744
18.63218 6.68151 8.87225 0.073167 -0.012475 0.002744
7.45348 0.56965 4.27348 -0.022690 -0.004725 0.014246
21.25393 6.64082 4.27348 -0.022690 0.004725 0.014246
9.69370 4.22191 8.36717 -0.001305 -0.046472 -0.006514
23.49415 2.98856 8.36717 -0.001305 0.046472 -0.006514
1.83526 5.94336 4.57083 0.049656 0.111935 0.104948
15.63571 1.26711 4.57083 0.049656 -0.111935 0.104948
9.52530 5.78367 8.35985 0.042994 -0.016293 -0.043132
23.32575 1.42680 8.35985 0.042994 0.016293 -0.043132
4.66247 2.14158 8.76343 -0.017117 -0.035233 -0.051316
18.46292 5.06889 8.76343 -0.017117 0.035233 -0.051316
12.54335 6.86598 10.27371 0.029242 -0.003984 0.021526
26.34380 0.34449 10.27371 0.029242 0.003984 0.021526
13.36134 0.57569 9.37089 -0.013766 -0.063430 0.025909
27.16179 6.63478 9.37089 -0.013766 0.063430 0.025909
15.91241 5.42013 10.83084 -0.120112 -0.150354 -0.129456
2.11196 1.79034 10.83084 -0.120112 0.150354 -0.129456
11.73346 1.85642 4.42345 -0.056694 0.024572 -0.006998
25.53391 5.35405 4.42345 -0.056694 -0.024572 -0.006998
4.09868 4.92262 3.76868 0.045129 0.081808 -0.028593
17.89913 2.28785 3.76868 0.045129 -0.081808 -0.028593
6.17569 1.30994 6.69392 0.039989 0.012656 0.063486
19.97614 5.90053 6.69392 0.039989 -0.012656 0.063486
14.18926 5.35847 8.76380 0.012100 0.005120 -0.012350
0.38881 1.85200 8.76380 0.012100 -0.005120 -0.012350
-----------------------------------------------------------------------------------
total drift: 0.000035 -0.000000 -0.000494
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1010.6580468134 eV
energy without entropy= -1010.6580468134 energy(sigma->0) = -1010.65804681
d Force = 0.2312444E-02[-0.374E-04, 0.466E-02] d Energy = 0.2307825E-02 0.462E-05
d Force =-0.2186711E+01[-0.215E+01,-0.222E+01] d Ewald =-0.2186648E+01-0.628E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 70( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.6147433E-02 (-0.1769783E+01)
number of electron 639.9999950 magnetization
augmentation part 48.6905271 magnetization
free energy = -0.100090426527E+04 energy without entropy= -0.100090426527E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 70( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.3206146E-01 (-0.3611679E-01)
number of electron 639.9999950 magnetization
augmentation part 48.6938497 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0493
1.0493
free energy = -0.100093632673E+04 energy without entropy= -0.100093632673E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 70( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.2750022E-02 (-0.7608057E-03)
number of electron 639.9999950 magnetization
augmentation part 48.6927153 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
1.0361 1.9041
free energy = -0.100093357671E+04 energy without entropy= -0.100093357671E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 70( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.7336860E-03 (-0.4669173E-03)
number of electron 639.9999950 magnetization
augmentation part 48.6928961 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4065
2.2241 0.9977 0.9977
free energy = -0.100093284302E+04 energy without entropy= -0.100093284302E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 70( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2217670E-04 (-0.9612255E-04)
number of electron 639.9999950 magnetization
augmentation part 48.6931430 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3558
2.3907 1.1287 1.1287 0.7753
free energy = -0.100093286520E+04 energy without entropy= -0.100093286520E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 70( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2900488E-04 (-0.1903638E-04)
number of electron 639.9999950 magnetization
augmentation part 48.6929276 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3454
2.4717 1.1968 1.1968 0.9307 0.9307
free energy = -0.100093289420E+04 energy without entropy= -0.100093289420E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 70( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.3288573E-04 (-0.1718369E-05)
number of electron 639.9999950 magnetization
augmentation part 48.6929793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4296
2.6330 1.9286 1.1235 0.8901 1.0011 1.0011
free energy = -0.100093292709E+04 energy without entropy= -0.100093292709E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 70( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.6184237E-04 (-0.1889448E-05)
number of electron 639.9999950 magnetization
augmentation part 48.6929771 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4183
2.7076 2.0938 1.1381 1.0136 0.9605 1.0071 1.0071
free energy = -0.100093298893E+04 energy without entropy= -0.100093298893E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 70( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.4634859E-04 (-0.1147086E-05)
number of electron 639.9999950 magnetization
augmentation part 48.6930250 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4065
2.7604 2.2388 1.2437 1.2437 1.0454 1.0454 0.8372 0.8372
free energy = -0.100093303528E+04 energy without entropy= -0.100093303528E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 70( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.4540686E-04 (-0.3962179E-06)
number of electron 639.9999950 magnetization
augmentation part 48.6930356 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5218
3.0886 2.5782 1.5963 1.5963 1.0497 1.0497 0.9145 0.9145 0.9087
free energy = -0.100093308068E+04 energy without entropy= -0.100093308068E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 70( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.4654055E-04 (-0.2799946E-06)
number of electron 639.9999950 magnetization
augmentation part 48.6930363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6431
4.4782 2.6131 1.9773 1.0614 1.0614 1.2049 1.2049 1.0736 0.8783 0.8783
free energy = -0.100093312722E+04 energy without entropy= -0.100093312722E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 70( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.2937246E-04 (-0.2907154E-06)
number of electron 639.9999950 magnetization
augmentation part 48.6930511 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5747
4.7856 2.5935 1.7935 1.0440 1.0440 1.2876 1.2876 1.1208 0.9298 0.7178
0.7178
free energy = -0.100093315660E+04 energy without entropy= -0.100093315660E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 70( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.9029711E-05 ( 0.2433320E-07)
number of electron 639.9999950 magnetization
augmentation part 48.6930511 magnetization
free energy = -0.100093316563E+04 energy without entropy= -0.100093316563E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.4427 2 -99.4427 3 -98.7800 4 -98.7800 5 -98.3882
6 -98.3882 7 -98.5963 8 -98.5963 9 -78.6354 10 -78.6354
11 -78.8396 12 -78.8396 13 -79.0543 14 -79.0543 15 -79.1743
16 -79.1743 17 -79.3937 18 -79.3937 19 -78.5244 20 -78.5244
21 -79.2756 22 -79.2756 23 -79.8908 24 -79.8908 25 -79.6388
26 -79.6388 27 -79.9625 28 -79.9625 29 -79.9893 30 -79.9893
31 -78.0489 32 -78.0489 33 -79.5470 34 -79.5470 35 -78.2244
36 -78.2244 37 -78.0554 38 -78.0554 39 -77.6595 40 -77.6595
41 -78.4408 42 -78.4408 43 -78.5024 44 -78.5024 45 -78.2372
46 -78.2372 47 -78.2009 48 -78.2009 49 -78.6356 50 -78.6356
51 -78.1917 52 -78.1917 53 -78.2516 54 -78.2516 55 -79.0447
56 -79.0447 57 -78.4615 58 -78.4615 59 -78.7899 60 -78.7899
61 -78.9280 62 -78.9280 63 -78.7402 64 -78.7402 65 -78.7615
66 -78.7615 67 -79.0739 68 -79.0739 69 -79.4198 70 -79.4198
71 -78.4442 72 -78.4442 73 -78.9380 74 -78.9380 75 -78.5283
76 -78.5283 77 -79.0593 78 -79.0593 79 -77.3469 80 -77.3469
81 -78.7662 82 -78.7662 83 -79.5171 84 -79.5171 85 -77.9239
86 -77.9239 87 -79.0769 88 -79.0769 89 -43.3878 90 -43.3878
91 -42.1735 92 -42.1735 93 -42.3566 94 -42.3566 95 -41.7862
96 -41.7862 97 -42.2093 98 -42.2093 99 -43.3300 100 -43.3300
101 -43.2162 102 -43.2162 103 -43.8874 104 -43.8874 105 -42.6345
106 -42.6345 107 -43.1207 108 -43.1207 109 -42.2740 110 -42.2740
111 -43.0958 112 -43.0958 113 -42.9786 114 -42.9786 115 -43.2255
116 -43.2255 117 -43.1720 118 -43.1720 119 -42.2641 120 -42.2641
121 -42.5716 122 -42.5716 123 -41.7178 124 -41.7178 125 -42.4041
126 -42.4041 127 -41.8887 128 -41.8887 129 -42.0708 130 -42.0708
131 -41.8790 132 -41.8790 133 -43.0296 134 -43.0296 135 -42.3212
136 -42.3212 137 -41.9519 138 -41.9519 139 -42.1180 140 -42.1180
141 -41.8650 142 -41.8650 143 -41.5863 144 -41.5863 145 -42.0205
146 -42.0205 147 -42.1790 148 -42.1790 149 -43.6768 150 -43.6768
151 -42.3651 152 -42.3651 153 -42.6677 154 -42.6677 155 -42.4036
156 -42.4036 157 -42.1687 158 -42.1687 159 -41.3819 160 -41.3819
161 -41.3667 162 -41.3667 163 -42.9416 164 -42.9416 165 -41.3070
166 -41.3070 167 -42.0939 168 -42.0939 169 -43.2236 170 -43.2236
171 -41.7047 172 -41.7047 173 -42.6595 174 -42.6595 175 -41.7312
176 -41.7312 177 -42.1489 178 -42.1489 179 -42.8105 180 -42.8105
181 -42.3699 182 -42.3699 183 -43.1804 184 -43.1804 185 -43.0376
186 -43.0376 187 -45.0717 188 -45.0717 189 -42.8463 190 -42.8463
191 -42.5218 192 -42.5218
E-fermi : -3.8064 XC(G=0): -3.5700 alpha+bet : -2.5444
Fermi energy: -3.8063765487
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.8242 2.00000
2 -27.8242 2.00000
3 -27.1308 2.00000
4 -27.1308 2.00000
5 -26.9359 2.00000
6 -26.9359 2.00000
7 -26.7756 2.00000
8 -26.7756 2.00000
9 -24.7173 2.00000
10 -24.7172 2.00000
11 -24.5808 2.00000
12 -24.5805 2.00000
13 -24.4469 2.00000
14 -24.4469 2.00000
15 -24.2863 2.00000
16 -24.2863 2.00000
17 -24.1657 2.00000
18 -24.1618 2.00000
19 -24.1198 2.00000
20 -24.1160 2.00000
21 -24.1033 2.00000
22 -24.1029 2.00000
23 -23.8979 2.00000
24 -23.8978 2.00000
25 -23.8477 2.00000
26 -23.8477 2.00000
27 -23.8312 2.00000
28 -23.8308 2.00000
29 -23.7650 2.00000
30 -23.7633 2.00000
31 -23.7299 2.00000
32 -23.7262 2.00000
33 -23.6752 2.00000
34 -23.6730 2.00000
35 -23.5920 2.00000
36 -23.5898 2.00000
37 -23.5672 2.00000
38 -23.5650 2.00000
39 -23.5404 2.00000
40 -23.5390 2.00000
41 -23.5159 2.00000
42 -23.5115 2.00000
43 -23.4371 2.00000
44 -23.4306 2.00000
45 -23.4013 2.00000
46 -23.4009 2.00000
47 -23.3782 2.00000
48 -23.3739 2.00000
49 -23.3210 2.00000
50 -23.3182 2.00000
51 -23.2907 2.00000
52 -23.2906 2.00000
53 -23.2479 2.00000
54 -23.2461 2.00000
55 -23.2042 2.00000
56 -23.2040 2.00000
57 -22.9443 2.00000
58 -22.9442 2.00000
59 -22.9082 2.00000
60 -22.9081 2.00000
61 -22.8763 2.00000
62 -22.8760 2.00000
63 -22.8302 2.00000
64 -22.8301 2.00000
65 -22.8047 2.00000
66 -22.8046 2.00000
67 -22.6920 2.00000
68 -22.6920 2.00000
69 -22.6575 2.00000
70 -22.6573 2.00000
71 -22.5632 2.00000
72 -22.5602 2.00000
73 -22.5456 2.00000
74 -22.5426 2.00000
75 -22.5063 2.00000
76 -22.5059 2.00000
77 -22.4135 2.00000
78 -22.4135 2.00000
79 -22.0339 2.00000
80 -22.0339 2.00000
81 -14.1252 2.00000
82 -14.1249 2.00000
83 -13.2605 2.00000
84 -13.2597 2.00000
85 -13.1094 2.00000
86 -13.1086 2.00000
87 -12.8838 2.00000
88 -12.8798 2.00000
89 -12.6783 2.00000
90 -12.6778 2.00000
91 -12.5679 2.00000
92 -12.5665 2.00000
93 -12.4831 2.00000
94 -12.4812 2.00000
95 -12.2820 2.00000
96 -12.2810 2.00000
97 -12.1103 2.00000
98 -12.0955 2.00000
99 -12.0627 2.00000
100 -12.0511 2.00000
101 -11.9394 2.00000
102 -11.9367 2.00000
103 -11.8897 2.00000
104 -11.8871 2.00000
105 -11.8478 2.00000
106 -11.8423 2.00000
107 -11.7934 2.00000
108 -11.7651 2.00000
109 -11.7504 2.00000
110 -11.7384 2.00000
111 -11.7213 2.00000
112 -11.6800 2.00000
113 -11.6654 2.00000
114 -11.6628 2.00000
115 -11.5978 2.00000
116 -11.5968 2.00000
117 -11.4946 2.00000
118 -11.4944 2.00000
119 -11.4002 2.00000
120 -11.3970 2.00000
121 -11.3384 2.00000
122 -11.3334 2.00000
123 -11.2727 2.00000
124 -11.2558 2.00000
125 -11.2123 2.00000
126 -11.2021 2.00000
127 -11.1164 2.00000
128 -11.1136 2.00000
129 -11.0557 2.00000
130 -11.0542 2.00000
131 -10.9691 2.00000
132 -10.9609 2.00000
133 -10.8855 2.00000
134 -10.8851 2.00000
135 -10.8282 2.00000
136 -10.8105 2.00000
137 -10.6381 2.00000
138 -10.6377 2.00000
139 -10.5982 2.00000
140 -10.5553 2.00000
141 -10.4445 2.00000
142 -10.3707 2.00000
143 -10.3372 2.00000
144 -10.3153 2.00000
145 -10.1013 2.00000
146 -10.0990 2.00000
147 -10.0385 2.00000
148 -10.0039 2.00000
149 -9.9901 2.00000
150 -9.9834 2.00000
151 -9.8876 2.00000
152 -9.8847 2.00000
153 -9.8384 2.00000
154 -9.8341 2.00000
155 -9.8030 2.00000
156 -9.7945 2.00000
157 -9.7473 2.00000
158 -9.7347 2.00000
159 -9.6618 2.00000
160 -9.6392 2.00000
161 -9.5602 2.00000
162 -9.5513 2.00000
163 -9.5336 2.00000
164 -9.5135 2.00000
165 -9.4706 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
43.559 50.031 0.005 -0.014 -0.000 0.007 -0.019 -0.000
50.031 57.468 0.006 -0.016 -0.000 0.008 -0.022 -0.000
0.005 0.006 8.861 0.002 0.001 12.000 0.003 0.002
-0.014 -0.016 0.002 8.862 -0.002 0.003 12.002 -0.003
-0.000 -0.000 0.001 -0.002 8.868 0.002 -0.003 12.011
0.007 0.008 12.000 0.003 0.002 16.272 0.004 0.002
-0.019 -0.022 0.003 12.002 -0.003 0.004 16.274 -0.003
-0.000 -0.000 0.002 -0.003 12.011 0.002 -0.003 16.285
total augmentation occupancy for first ion, spin component: 1
56.807 -45.329 -0.388 1.059 0.515 0.290 -0.758 -0.296
-45.329 37.103 0.302 -0.831 -0.422 -0.233 0.608 0.238
-0.388 0.302 9.224 0.596 0.299 -4.609 -0.359 -0.182
1.059 -0.831 0.596 9.597 -0.678 -0.359 -4.829 0.415
0.515 -0.422 0.299 -0.678 10.814 -0.182 0.416 -5.570
0.290 -0.233 -4.609 -0.359 -0.182 2.457 0.220 0.112
-0.758 0.608 -0.359 -4.829 0.416 0.220 2.595 -0.255
-0.296 0.238 -0.182 0.415 -5.570 0.112 -0.255 3.046
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102356
Edisp (eV): -9.76610
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 138075.62470140370.01811************ -0.00000 0.00000 -133.40911
Hartree148347.17716149340.31558************ -0.00000 -0.00000 54.70891
E(xc) -2945.47886 -2937.04095 -2943.60549 0.00000 -0.00000 -0.71935
Local ************************281480.20745 -0.00000 -0.00000 26.00417
n-local -1695.07552 -1692.85056 -1693.57658 0.00000 0.00000 -5.07362
augment 434.77027 410.56084 430.08422 0.00000 -0.00000 3.67566
Kinetic 12412.69405 12050.00858 12337.54896 0.00000 -0.00000 57.00638
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.51336 -12.57113 -10.38294 0.00000 0.00000 -0.03908
-------------------------------------------------------------------------------------
Total -8.01604 -4.11575 -4.22051 0.00000 0.00000 2.15397
in kB -2.80579 -1.44061 -1.47727 0.00000 0.00000 0.75394
external pressure = -1.91 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.843E+02 -.655E-10 0.199E+02 -.174E-12 0.359E-12 -.307E-11 -.843E+02 0.000E+00 -.199E+02 -.488E-03 0.338E-12 0.829E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.04386 5.02900 4.05074 0.119587 0.101611 0.023971
21.84431 2.18147 4.05074 0.119587 -0.101611 0.023971
1.33873 1.39535 4.36692 -0.169765 0.045431 -0.194077
15.13918 5.81512 4.36692 -0.169765 -0.045431 -0.194077
10.96284 1.34968 8.54856 -0.076571 -0.023115 0.118172
24.76329 5.86079 8.54856 -0.076571 0.023115 0.118172
3.83385 4.99458 8.57036 0.080905 0.104523 0.054627
17.63430 2.21589 8.57036 0.080905 -0.104523 0.054627
2.02470 2.53400 5.07815 0.075935 0.080105 0.079245
15.82515 4.67647 5.07815 0.075935 -0.080105 0.079245
7.16428 5.09257 5.22672 0.077261 -0.103903 -0.047715
20.96473 2.11790 5.22672 0.077261 0.103903 -0.047715
9.47534 5.24367 4.32099 0.018826 0.000052 0.057847
23.27579 1.96680 4.32099 0.018826 -0.000052 0.057847
7.87024 3.72840 3.31528 -0.117763 0.029835 0.099200
21.67069 3.48207 3.31528 -0.117763 -0.029835 0.099200
26.23425 6.87517 3.15046 0.048937 0.037630 0.063784
12.43380 0.33530 3.15046 0.048937 -0.037630 0.063784
0.94543 3.35040 7.49355 0.021264 -0.020136 -0.117310
14.74588 3.86007 7.49355 0.021264 0.020136 -0.117310
26.76934 4.09494 3.25093 -0.014073 -0.089877 0.089563
12.96889 3.11553 3.25093 -0.014073 0.089877 0.089563
10.36129 2.38021 2.81388 -0.024142 0.149124 -0.015409
24.16174 4.83026 2.81388 -0.024142 -0.149124 -0.015409
4.69876 2.65214 5.99826 -0.013594 -0.089129 -0.024073
18.49921 4.55833 5.99826 -0.013594 0.089129 -0.024073
5.18052 3.31964 3.51217 -0.013668 0.050873 0.078258
18.98097 3.89083 3.51217 -0.013668 -0.050873 0.078258
2.23576 5.09078 4.20544 0.070932 -0.003166 -0.020746
16.03621 2.11969 4.20544 0.070932 0.003166 -0.020746
4.54637 6.03282 9.33339 0.021717 -0.072459 -0.044065
18.34682 1.17765 9.33339 0.021717 0.072459 -0.044065
7.61096 6.18346 3.09972 0.012386 -0.074111 0.075296
21.41141 1.02701 3.09972 0.012386 0.074111 0.075296
10.11341 2.45001 7.98079 -0.009455 -0.028056 -0.062746
23.91386 4.76046 7.98079 -0.009455 0.028056 -0.062746
1.90968 1.13599 3.05236 0.087057 0.006648 0.024226
15.71013 6.07448 3.05236 0.087057 -0.006648 0.024226
10.71573 1.07386 9.95146 -0.041017 0.023604 -0.008438
24.51618 6.13661 9.95146 -0.041017 -0.023604 -0.008438
4.42563 4.91382 7.16529 -0.035985 -0.034208 -0.030266
18.22608 2.29665 7.16529 -0.035985 0.034208 -0.030266
27.46867 1.75382 4.28426 0.098714 0.004565 0.006730
13.66822 5.45665 4.28426 0.098714 -0.004565 0.006730
12.41534 1.79206 8.35474 0.083839 0.005737 -0.011211
26.21579 5.41841 8.35474 0.083839 -0.005737 -0.011211
2.38356 5.34881 8.46046 -0.037402 0.042929 0.001640
16.18401 1.86166 8.46046 -0.037402 -0.042929 0.001640
1.45684 0.16781 5.24292 -0.019524 -0.081168 0.069402
15.25729 7.04266 5.24292 -0.019524 0.081168 0.069402
10.75176 0.12012 7.70084 -0.003843 -0.026153 -0.007180
24.55221 7.09035 7.70084 -0.003843 0.026153 -0.007180
3.93387 3.64477 9.18521 0.031680 -0.048696 0.047564
17.73432 3.56570 9.18521 0.031680 0.048696 0.047564
11.11271 3.41982 5.62827 -0.014906 0.035895 -0.008556
24.91316 3.79065 5.62827 -0.014906 -0.035895 -0.008556
1.85614 0.65946 7.95334 0.014479 0.013130 -0.032617
15.65659 6.55101 7.95334 0.014479 -0.013130 -0.032617
10.29524 0.54443 5.12668 0.030558 -0.018719 0.052905
24.09569 6.66604 5.12668 0.030558 0.018719 0.052905
12.71396 4.14923 9.58604 0.023534 -0.060905 0.001860
26.51441 3.06124 9.58604 0.023534 0.060905 0.001860
26.97148 5.70080 5.80938 0.039912 0.027934 -0.029734
13.17103 1.50967 5.80938 0.039912 -0.027934 -0.029734
12.94695 5.89936 7.19253 -0.039204 -0.037328 0.029737
26.74740 1.31111 7.19253 -0.039204 0.037328 0.029737
1.73091 2.48033 10.26129 -0.027149 0.040326 -0.052127
15.53136 4.73014 10.26129 -0.027149 -0.040326 -0.052127
5.18251 6.38700 3.15306 -0.010922 -0.137403 0.037858
18.98296 0.82347 3.15306 -0.010922 0.137403 0.037858
7.37718 6.63335 9.99331 -0.073058 -0.119630 -0.094711
21.17763 0.57712 9.99331 -0.073058 0.119630 -0.094711
7.52646 2.78920 7.07790 -0.027039 -0.143897 0.042529
21.32691 4.42127 7.07790 -0.027039 0.143897 0.042529
7.46333 7.16557 7.41367 0.023645 -0.023515 0.080214
21.26378 0.04490 7.41367 0.023645 0.023515 0.080214
4.89171 7.14792 5.82878 -0.195127 -0.046046 0.167687
18.69216 0.06255 5.82878 -0.195127 0.046046 0.167687
7.05814 3.29636 10.41729 -0.045703 -0.053436 -0.089317
20.85859 3.91411 10.41729 -0.045703 0.053436 -0.089317
5.25987 1.37218 8.56689 -0.053303 -0.090305 -0.107366
19.06032 5.83829 8.56689 -0.053303 0.090305 -0.107366
7.01318 1.32904 4.69907 -0.017979 0.094768 0.003845
20.81363 5.88143 4.69907 -0.017979 -0.094768 0.003845
9.06595 4.94677 8.12422 0.021163 -0.041879 0.006058
22.86640 2.26370 8.12422 0.021163 0.041879 0.006058
13.44535 6.94810 9.90123 -0.014215 0.030205 -0.016549
27.24580 0.26237 9.90123 -0.014215 -0.030205 -0.016549
27.00797 6.55251 2.65471 -0.023619 -0.035471 -0.051021
13.20752 0.65796 2.65471 -0.023619 0.035471 -0.051021
1.34479 3.06148 6.63501 -0.044771 0.072743 0.088971
15.14524 4.14899 6.63501 -0.044771 -0.072743 0.088971
26.57548 0.50241 3.59394 0.006374 -0.058579 -0.047591
12.77503 6.70806 3.59394 0.006374 0.058579 -0.047591
1.46737 4.13387 7.82370 0.026238 0.069848 -0.003267
15.26782 3.07660 7.82370 0.026238 -0.069848 -0.003267
27.10770 3.25123 3.68716 -0.060741 -0.003090 -0.059184
13.30725 3.95924 3.68716 -0.060741 0.003090 -0.059184
26.23150 3.78414 2.50099 0.031764 0.044640 0.018201
12.43105 3.42633 2.50099 0.031764 -0.044640 0.018201
9.58157 2.98176 2.89747 -0.072821 -0.125347 0.103798
23.38202 4.22871 2.89747 -0.072821 0.125347 0.103798
23.84385 5.63432 2.37497 -0.064348 0.097390 -0.065816
10.04340 1.57615 2.37497 -0.064348 -0.097390 -0.065816
26.60353 1.91738 6.44319 -0.050324 -0.014824 -0.017579
12.80308 5.29309 6.44319 -0.050324 0.014824 -0.017579
3.80381 2.23976 5.96728 0.025547 0.045926 -0.100181
17.60426 4.97071 5.96728 0.025547 -0.045926 -0.100181
4.58780 3.53464 6.50316 0.022060 0.110662 0.129216
18.38825 3.67583 6.50316 0.022060 -0.110662 0.129216
6.16833 3.44745 3.37319 -0.155960 -0.116865 -0.114246
19.96878 3.76302 3.37319 -0.155960 0.116865 -0.114246
5.09106 2.82330 4.38894 0.048593 0.099555 -0.072452
18.89151 4.38717 4.38894 0.048593 -0.099555 -0.072452
1.78717 4.28495 4.56819 0.097941 -0.055071 -0.009219
15.58762 2.92552 4.56819 0.097941 0.055071 -0.009219
7.52987 2.12413 4.44916 0.074254 -0.020818 0.033045
21.33032 5.08634 4.44916 0.074254 0.020818 0.033045
10.79210 3.14279 6.53128 -0.112862 -0.015064 0.011135
24.59255 4.06768 6.53128 -0.112862 0.015064 0.011135
10.46748 4.08165 5.28275 0.002565 -0.008165 -0.025036
24.26793 3.12882 5.28275 0.002565 0.008165 -0.025036
2.08458 6.95553 8.28451 -0.029599 -0.035340 -0.038448
15.88503 0.25494 8.28451 -0.029599 0.035340 -0.038448
10.08337 6.86072 4.76381 -0.017776 0.089599 -0.023802
23.88382 0.34975 4.76381 -0.017776 -0.089599 -0.023802
12.60200 3.28291 9.08600 -0.003568 0.005571 0.038060
26.40245 3.92756 9.08600 -0.003568 -0.005571 0.038060
1.71953 0.52254 6.98384 0.029631 -0.012140 -0.026941
15.51998 6.68793 6.98384 0.029631 0.012140 -0.026941
10.34236 0.41126 6.12231 0.040952 0.008381 -0.033713
24.14281 6.79921 6.12231 0.040952 -0.008381 -0.033713
12.75017 3.89883 10.52371 0.021744 0.001360 -0.025729
26.55062 3.31164 10.52371 0.021744 -0.001360 -0.025729
-0.05469 6.50024 5.75740 -0.006095 -0.038093 -0.015380
13.74576 0.71023 5.75740 -0.006095 0.038093 -0.015380
12.09635 6.38303 7.38216 -0.084052 0.040246 -0.048051
25.89680 0.82744 7.38216 -0.084052 -0.040246 -0.048051
2.51255 2.99379 9.90461 0.020347 -0.039962 0.012003
16.31300 4.21668 9.90461 0.020347 0.039962 0.012003
12.96407 1.66012 6.77805 -0.006586 0.019615 -0.027097
26.76452 5.55035 6.77805 -0.006586 -0.019615 -0.027097
6.44321 6.27118 3.08273 -0.122107 0.118522 -0.102951
20.24366 0.93929 3.08273 -0.122107 -0.118522 -0.102951
6.50460 6.19244 10.08818 0.033021 0.045505 0.015156
20.30505 1.01803 10.08818 0.033021 -0.045505 0.015156
8.41678 2.54679 7.44314 -0.033435 -0.002178 0.044380
22.21723 4.66368 7.44314 -0.033435 0.002178 0.044380
4.84311 -0.00588 2.75371 -0.008601 0.015531 0.009360
18.64356 0.00588 2.75371 -0.008601 -0.015531 0.009360
7.34423 0.22880 10.53451 0.002785 0.149412 0.047075
21.14468 6.98167 10.53451 0.002785 -0.149412 0.047075
7.55406 3.73984 6.87162 0.014563 0.117070 0.007109
21.35451 3.47063 6.87162 0.014563 -0.117070 0.007109
7.69610 6.32988 6.97106 -0.005727 -0.015927 -0.024055
21.49655 0.88059 6.97106 -0.005727 0.015927 -0.024055
4.71232 6.31483 6.36319 0.116079 -0.024021 0.003052
18.51277 0.89564 6.36319 0.116079 0.024021 0.003052
6.39057 2.84658 9.86517 0.102726 0.062219 0.021840
20.19102 4.36389 9.86517 0.102726 -0.062219 0.021840
7.46663 6.97583 8.40908 -0.001665 -0.013380 0.023866
21.26708 0.23464 8.40908 -0.001665 0.013380 0.023866
5.18350 6.89966 4.92289 0.041100 0.037881 -0.013291
18.98395 0.31081 4.92289 0.041100 -0.037881 -0.013291
7.59984 3.79843 9.77880 0.051577 0.022007 0.027810
21.40029 3.41204 9.77880 0.051577 -0.022007 0.027810
4.84159 0.52607 8.87823 0.082968 0.049491 -0.022564
18.64204 6.68440 8.87823 0.082968 -0.049491 -0.022564
7.45736 0.56833 4.27325 0.030809 -0.084687 -0.030062
21.25781 6.64214 4.27325 0.030809 0.084687 -0.030062
9.68526 4.22003 8.35128 -0.050242 0.010129 -0.013591
23.48571 2.99044 8.35128 -0.050242 -0.010129 -0.013591
1.83540 5.94516 4.57484 0.068062 0.082594 0.088103
15.63585 1.26531 4.57484 0.068062 -0.082594 0.088103
9.52088 5.78273 8.34726 0.058638 0.014067 -0.030830
23.32133 1.42774 8.34726 0.058638 -0.014067 -0.030830
4.65991 2.13716 8.76428 -0.029022 -0.017942 -0.047669
18.46036 5.07331 8.76428 -0.029022 0.017942 -0.047669
12.54172 6.86378 10.26983 0.069089 0.001630 0.007456
26.34217 0.34669 10.26983 0.069089 -0.001630 0.007456
13.36325 0.57413 9.37100 -0.015186 -0.037152 0.016581
27.16370 6.63634 9.37100 -0.015186 0.037152 0.016581
15.90898 5.42522 10.82280 -0.008870 0.047437 0.038416
2.10853 1.78525 10.82280 -0.008870 -0.047437 0.038416
11.73035 1.85864 4.42498 -0.047401 0.020076 -0.052148
25.53080 5.35183 4.42498 -0.047401 -0.020076 -0.052148
4.10577 4.92921 3.78227 0.005601 0.057202 -0.023873
17.90622 2.28126 3.78227 0.005601 -0.057202 -0.023873
6.18059 1.30864 6.69612 0.033866 0.024616 0.056706
19.98104 5.90183 6.69612 0.033866 -0.024616 0.056706
14.18923 5.35661 8.75968 -0.010442 0.013032 0.026444
0.38878 1.85386 8.75968 -0.010442 -0.013032 0.026444
-----------------------------------------------------------------------------------
total drift: -0.000572 -0.000000 -0.000803
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1010.6992689564 eV
energy without entropy= -1010.6992689564 energy(sigma->0) = -1010.69926896
d Force = 0.4139206E-01[ 0.144E-01, 0.684E-01] d Energy = 0.4122214E-01 0.170E-03
d Force =-0.7144970E+01[-0.691E+01,-0.738E+01] d Ewald =-0.7145877E+01 0.908E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.041222 1 .order -0.041392 -0.068425 -0.014359
(g-gl).g = 0.147E+00 g.g = 0.157E+00 gl.gl = 0.259E+00
g(Force) = 0.157E+00 g(Stress)= 0.000E+00 ortho =-0.399E-03
gamma = 0.56800
trial = 0.43753
opt step = 0.55659 (harmonic = 0.55373) maximal distance =0.02399508
next E = -1010.701219 (d E = -0.04317)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 71( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1868772E-02 (-0.1309860E+00)
number of electron 639.9999952 magnetization
augmentation part 48.6931898 magnetization
free energy = -0.100093128783E+04 energy without entropy= -0.100093128783E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 71( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.2365192E-02 (-0.2670024E-02)
number of electron 639.9999952 magnetization
augmentation part 48.6936876 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0525
1.0525
free energy = -0.100093365302E+04 energy without entropy= -0.100093365302E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 71( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.2041238E-03 (-0.5516293E-04)
number of electron 639.9999952 magnetization
augmentation part 48.6938922 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4742
1.0337 1.9146
free energy = -0.100093344889E+04 energy without entropy= -0.100093344889E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 71( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.5372136E-04 (-0.3486545E-04)
number of electron 639.9999952 magnetization
augmentation part 48.6940021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4003
2.2196 0.9907 0.9907
free energy = -0.100093339517E+04 energy without entropy= -0.100093339517E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 71( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1771768E-05 (-0.6867642E-05)
number of electron 639.9999952 magnetization
augmentation part 48.6940021 magnetization
free energy = -0.100093339694E+04 energy without entropy= -0.100093339694E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.4362 2 -99.4362 3 -98.7847 4 -98.7847 5 -98.3905
6 -98.3905 7 -98.5990 8 -98.5990 9 -78.6518 10 -78.6518
11 -78.8379 12 -78.8379 13 -79.0366 14 -79.0366 15 -79.1765
16 -79.1765 17 -79.3875 18 -79.3875 19 -78.5342 20 -78.5342
21 -79.2696 22 -79.2696 23 -79.8868 24 -79.8868 25 -79.6487
26 -79.6487 27 -79.9615 28 -79.9615 29 -79.9942 30 -79.9942
31 -78.0421 32 -78.0421 33 -79.5356 34 -79.5356 35 -78.2228
36 -78.2228 37 -78.0544 38 -78.0544 39 -77.6580 40 -77.6580
41 -78.4450 42 -78.4450 43 -78.4957 44 -78.4957 45 -78.2454
46 -78.2454 47 -78.2066 48 -78.2066 49 -78.6437 50 -78.6437
51 -78.1928 52 -78.1928 53 -78.2615 54 -78.2615 55 -79.0484
56 -79.0484 57 -78.4694 58 -78.4694 59 -78.7867 60 -78.7867
61 -78.9276 62 -78.9276 63 -78.7461 64 -78.7461 65 -78.7685
66 -78.7685 67 -79.0800 68 -79.0800 69 -79.4433 70 -79.4433
71 -78.4456 72 -78.4456 73 -78.9383 74 -78.9383 75 -78.5291
76 -78.5291 77 -79.0691 78 -79.0691 79 -77.3476 80 -77.3476
81 -78.7672 82 -78.7672 83 -79.5180 84 -79.5180 85 -77.9256
86 -77.9256 87 -79.0777 88 -79.0777 89 -43.3844 90 -43.3844
91 -42.1697 92 -42.1697 93 -42.3504 94 -42.3504 95 -41.8042
96 -41.8042 97 -42.1990 98 -42.1990 99 -43.3263 100 -43.3263
101 -43.1978 102 -43.1978 103 -43.8973 104 -43.8973 105 -42.6415
106 -42.6415 107 -43.1319 108 -43.1319 109 -42.2873 110 -42.2873
111 -43.0807 112 -43.0807 113 -42.9641 114 -42.9641 115 -43.2364
116 -43.2364 117 -43.1659 118 -43.1659 119 -42.2799 120 -42.2799
121 -42.5699 122 -42.5699 123 -41.7331 124 -41.7331 125 -42.3955
126 -42.3955 127 -41.8830 128 -41.8830 129 -42.0715 130 -42.0715
131 -41.8822 132 -41.8822 133 -43.0284 134 -43.0284 135 -42.3208
136 -42.3208 137 -41.9665 138 -41.9665 139 -42.1251 140 -42.1251
141 -41.8756 142 -41.8756 143 -41.5791 144 -41.5791 145 -42.0165
146 -42.0165 147 -42.1744 148 -42.1744 149 -43.6931 150 -43.6931
151 -42.3763 152 -42.3763 153 -42.6764 154 -42.6764 155 -42.4047
156 -42.4047 157 -42.1612 158 -42.1612 159 -41.3936 160 -41.3936
161 -41.3645 162 -41.3645 163 -42.9717 164 -42.9717 165 -41.3092
166 -41.3092 167 -42.0886 168 -42.0886 169 -43.2299 170 -43.2299
171 -41.7004 172 -41.7004 173 -42.6620 174 -42.6620 175 -41.7348
176 -41.7348 177 -42.1579 178 -42.1579 179 -42.8068 180 -42.8068
181 -42.3760 182 -42.3760 183 -43.2034 184 -43.2034 185 -43.0392
186 -43.0392 187 -45.0779 188 -45.0779 189 -42.8472 190 -42.8472
191 -42.5265 192 -42.5265
E-fermi : -3.8009 XC(G=0): -3.5750 alpha+bet : -2.5444
Fermi energy: -3.8009262622
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.8197 2.00000
2 -27.8197 2.00000
3 -27.1326 2.00000
4 -27.1326 2.00000
5 -26.9415 2.00000
6 -26.9415 2.00000
7 -26.7739 2.00000
8 -26.7739 2.00000
9 -24.7114 2.00000
10 -24.7113 2.00000
11 -24.5773 2.00000
12 -24.5769 2.00000
13 -24.4520 2.00000
14 -24.4520 2.00000
15 -24.2870 2.00000
16 -24.2869 2.00000
17 -24.1708 2.00000
18 -24.1676 2.00000
19 -24.1151 2.00000
20 -24.1118 2.00000
21 -24.1028 2.00000
22 -24.1026 2.00000
23 -23.8922 2.00000
24 -23.8921 2.00000
25 -23.8515 2.00000
26 -23.8515 2.00000
27 -23.8279 2.00000
28 -23.8274 2.00000
29 -23.7721 2.00000
30 -23.7705 2.00000
31 -23.7381 2.00000
32 -23.7348 2.00000
33 -23.6774 2.00000
34 -23.6755 2.00000
35 -23.5919 2.00000
36 -23.5897 2.00000
37 -23.5672 2.00000
38 -23.5648 2.00000
39 -23.5432 2.00000
40 -23.5419 2.00000
41 -23.5196 2.00000
42 -23.5157 2.00000
43 -23.4393 2.00000
44 -23.4328 2.00000
45 -23.4074 2.00000
46 -23.4068 2.00000
47 -23.3782 2.00000
48 -23.3732 2.00000
49 -23.3271 2.00000
50 -23.3231 2.00000
51 -23.2941 2.00000
52 -23.2939 2.00000
53 -23.2603 2.00000
54 -23.2581 2.00000
55 -23.2140 2.00000
56 -23.2139 2.00000
57 -22.9530 2.00000
58 -22.9529 2.00000
59 -22.9105 2.00000
60 -22.9104 2.00000
61 -22.8800 2.00000
62 -22.8798 2.00000
63 -22.8222 2.00000
64 -22.8222 2.00000
65 -22.8081 2.00000
66 -22.8079 2.00000
67 -22.6883 2.00000
68 -22.6883 2.00000
69 -22.6614 2.00000
70 -22.6612 2.00000
71 -22.5673 2.00000
72 -22.5649 2.00000
73 -22.5471 2.00000
74 -22.5447 2.00000
75 -22.5045 2.00000
76 -22.5042 2.00000
77 -22.4189 2.00000
78 -22.4189 2.00000
79 -22.0389 2.00000
80 -22.0389 2.00000
81 -14.1142 2.00000
82 -14.1138 2.00000
83 -13.2657 2.00000
84 -13.2649 2.00000
85 -13.1138 2.00000
86 -13.1129 2.00000
87 -12.8876 2.00000
88 -12.8836 2.00000
89 -12.6827 2.00000
90 -12.6824 2.00000
91 -12.5533 2.00000
92 -12.5520 2.00000
93 -12.4815 2.00000
94 -12.4793 2.00000
95 -12.2818 2.00000
96 -12.2806 2.00000
97 -12.1202 2.00000
98 -12.1056 2.00000
99 -12.0658 2.00000
100 -12.0545 2.00000
101 -11.9433 2.00000
102 -11.9418 2.00000
103 -11.8926 2.00000
104 -11.8908 2.00000
105 -11.8517 2.00000
106 -11.8469 2.00000
107 -11.7961 2.00000
108 -11.7644 2.00000
109 -11.7483 2.00000
110 -11.7414 2.00000
111 -11.7240 2.00000
112 -11.6826 2.00000
113 -11.6707 2.00000
114 -11.6664 2.00000
115 -11.6078 2.00000
116 -11.6065 2.00000
117 -11.4978 2.00000
118 -11.4974 2.00000
119 -11.4049 2.00000
120 -11.4015 2.00000
121 -11.3406 2.00000
122 -11.3358 2.00000
123 -11.2762 2.00000
124 -11.2590 2.00000
125 -11.2154 2.00000
126 -11.2051 2.00000
127 -11.1192 2.00000
128 -11.1160 2.00000
129 -11.0626 2.00000
130 -11.0605 2.00000
131 -10.9712 2.00000
132 -10.9631 2.00000
133 -10.8909 2.00000
134 -10.8903 2.00000
135 -10.8293 2.00000
136 -10.8116 2.00000
137 -10.6389 2.00000
138 -10.6386 2.00000
139 -10.6005 2.00000
140 -10.5568 2.00000
141 -10.4472 2.00000
142 -10.3725 2.00000
143 -10.3392 2.00000
144 -10.3170 2.00000
145 -10.1079 2.00000
146 -10.1054 2.00000
147 -10.0423 2.00000
148 -10.0076 2.00000
149 -9.9942 2.00000
150 -9.9869 2.00000
151 -9.8893 2.00000
152 -9.8848 2.00000
153 -9.8462 2.00000
154 -9.8425 2.00000
155 -9.8025 2.00000
156 -9.7965 2.00000
157 -9.7479 2.00000
158 -9.7380 2.00000
159 -9.6632 2.00000
160 -9.6418 2.00000
161 -9.5637 2.00000
162 -9.5547 2.00000
163 -9.5364 2.00000
164 -9.5164 2.00000
165 -9.4744 2.00000
166 -9.4506 2.00000
167 -9.3898 2.00000
168 -9.3858 2.00000
169 -9.2676 2.00000
170 -9.2467 2.00000
171 -9.1927 2.00000
172 -9.1711 2.00000
173 -8.8922 2.00000
174 -8.8918 2.00000
175 -8.8776 2.00000
176 -8.8638 2.00000
177 -8.8442 2.00000
178 -8.8131 2.00000
179 -8.7388 2.00000
180 -8.7176 2.00000
181 -8.6046 2.00000
182 -8.5964 2.00000
183 -8.5869 2.00000
184 -8.5798 2.00000
185 -8.5539 2.00000
186 -8.5368 2.00000
187 -8.4449 2.00000
188 -8.4359 2.00000
189 -8.4223 2.00000
190 -8.4124 2.00000
191 -8.3400 2.00000
192 -8.3218 2.00000
193 -8.2309 2.00000
194 -8.2205 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
43.557 50.029 0.005 -0.014 -0.001 0.007 -0.019 -0.001
50.029 57.465 0.006 -0.016 -0.001 0.008 -0.022 -0.001
0.005 0.006 8.860 0.002 0.001 12.000 0.003 0.002
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0.007 0.008 12.000 0.003 0.002 16.271 0.003 0.002
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-0.001 -0.001 0.002 -0.003 12.010 0.002 -0.004 16.285
total augmentation occupancy for first ion, spin component: 1
56.837 -45.353 -0.386 1.031 0.484 0.288 -0.741 -0.279
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1.031 -0.808 0.586 9.605 -0.687 -0.353 -4.833 0.421
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-0.279 0.223 -0.177 0.421 -5.557 0.109 -0.258 3.038
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102370
Edisp (eV): -9.76781
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 138077.46096140376.55856************ 0.00000 0.00000 -130.66038
Hartree148347.07662149341.22479************ -0.00000 -0.00000 55.81165
E(xc) -2945.47476 -2937.03372 -2943.62751 0.00000 -0.00000 -0.70840
Local ************************281487.04777 -0.00000 -0.00000 22.69867
n-local -1695.12042 -1692.81552 -1693.66686 0.00000 -0.00000 -5.10572
augment 434.74588 410.54854 430.14578 -0.00000 0.00000 3.65026
Kinetic 12412.24547 12049.51720 12338.44338 0.00000 -0.00000 56.64040
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.51977 -12.56880 -10.38654 0.00000 0.00000 -0.03638
-------------------------------------------------------------------------------------
Total -8.37820 -3.80928 -4.20728 0.00000 0.00000 2.29008
in kB -2.93256 -1.33333 -1.47264 0.00000 0.00000 0.80158
external pressure = -1.91 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.397E+02 -.219E+01 0.579E+03 0.402E+02 0.469E+00 -.575E+03 -.280E+00 0.185E+01 -.467E+01 -.649E-02 0.118E-02 0.167E-02
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-----------------------------------------------------------------------------------------------
0.837E+02 0.124E-09 0.199E+02 -.258E-12 -.170E-12 0.540E-11 -.837E+02 0.000E+00 -.200E+02 -.102E-01 -.163E-10 0.109E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.04269 5.02926 4.05068 0.192246 0.130932 0.041160
21.84314 2.18121 4.05068 0.192246 -0.130932 0.041160
1.33968 1.39620 4.36718 -0.236470 0.015571 -0.265109
15.14013 5.81427 4.36718 -0.236470 -0.015571 -0.265109
10.96318 1.34930 8.54864 -0.120844 -0.022740 0.135188
24.76363 5.86117 8.54864 -0.120844 0.022740 0.135188
3.83358 4.99396 8.57038 0.125398 0.180875 0.067220
17.63403 2.21651 8.57038 0.125398 -0.180875 0.067220
2.02416 2.53430 5.07791 0.096254 0.107876 0.102810
15.82461 4.67617 5.07791 0.096254 -0.107876 0.102810
7.16400 5.09260 5.22728 0.066511 -0.105764 -0.043387
20.96445 2.11787 5.22728 0.066511 0.105764 -0.043387
9.47522 5.24458 4.31968 -0.003401 -0.009381 0.071130
23.27567 1.96589 4.31968 -0.003401 0.009381 0.071130
7.87148 3.72773 3.31725 -0.139304 0.008234 0.080574
21.67193 3.48274 3.31725 -0.139304 -0.008234 0.080574
26.23520 6.87408 3.15021 0.043181 0.037556 0.068494
12.43475 0.33639 3.15021 0.043181 -0.037556 0.068494
0.94449 3.35211 7.49363 0.028224 -0.065366 -0.175646
14.74494 3.85836 7.49363 0.028224 0.065366 -0.175646
26.76846 4.09391 3.24957 -0.015172 -0.091415 0.102005
12.96801 3.11656 3.24957 -0.015172 0.091415 0.102005
10.36092 2.37840 2.81263 -0.054047 0.231590 0.018158
24.16137 4.83207 2.81263 -0.054047 -0.231590 0.018158
4.69889 2.65068 5.99932 0.001796 -0.092547 -0.043042
18.49934 4.55979 5.99932 0.001796 0.092547 -0.043042
5.18046 3.32138 3.51179 0.043188 0.017599 0.135501
18.98091 3.88909 3.51179 0.043188 -0.017599 0.135501
2.23683 5.09106 4.20747 0.075774 0.021788 -0.023108
16.03728 2.11941 4.20747 0.075774 -0.021788 -0.023108
4.54698 6.03305 9.33342 0.006635 -0.097995 -0.063124
18.34743 1.17742 9.33342 0.006635 0.097995 -0.063124
7.61090 6.18321 3.10072 -0.024589 -0.070384 0.060482
21.41135 1.02726 3.10072 -0.024589 0.070384 0.060482
10.11281 2.45020 7.98173 0.005404 -0.043512 -0.056635
23.91326 4.76027 7.98173 0.005404 0.043512 -0.056635
1.91066 1.13609 3.05198 0.083368 0.012842 0.061692
15.71111 6.07438 3.05198 0.083368 -0.012842 0.061692
10.71559 1.07242 9.95174 -0.032377 0.027770 -0.031756
24.51604 6.13805 9.95174 -0.032377 -0.027770 -0.031756
4.42552 4.91329 7.16526 -0.032492 -0.033498 -0.038489
18.22597 2.29718 7.16526 -0.032492 0.033498 -0.038489
27.46820 1.75403 4.28244 0.143801 -0.003884 0.019095
13.66775 5.45644 4.28244 0.143801 0.003884 0.019095
12.41505 1.79200 8.35509 0.093660 0.009248 -0.016558
26.21550 5.41847 8.35509 0.093660 -0.009248 -0.016558
2.38433 5.34953 8.46042 -0.059831 0.036881 0.000085
16.18478 1.86094 8.46042 -0.059831 -0.036881 0.000085
1.45656 0.16868 5.24327 -0.014878 -0.084565 0.074917
15.25701 7.04179 5.24327 -0.014878 0.084565 0.074917
10.75146 0.12010 7.70014 0.003485 -0.016643 0.000376
24.55191 7.09037 7.70014 0.003485 0.016643 0.000376
3.93429 3.64565 9.18575 0.027385 -0.087841 0.060189
17.73474 3.56482 9.18575 0.027385 0.087841 0.060189
11.11127 3.41978 5.62980 0.004514 0.048362 -0.060037
24.91172 3.79069 5.62980 0.004514 -0.048362 -0.060037
1.85629 0.65946 7.95406 0.002342 0.040713 -0.069803
15.65674 6.55101 7.95406 0.002342 -0.040713 -0.069803
10.29571 0.54402 5.12696 0.028811 -0.018690 0.031087
24.09616 6.66645 5.12696 0.028811 0.018690 0.031087
12.71378 4.14967 9.58606 0.021311 -0.088006 -0.008863
26.51423 3.06080 9.58606 0.021311 0.088006 -0.008863
26.97159 5.70004 5.80871 0.054112 0.045008 -0.036502
13.17114 1.51043 5.80871 0.054112 -0.045008 -0.036502
12.94585 5.89839 7.19253 -0.002658 -0.050440 0.027145
26.74630 1.31208 7.19253 -0.002658 0.050440 0.027145
1.73024 2.47944 10.26219 -0.047739 0.104476 -0.107037
15.53069 4.73103 10.26219 -0.047739 -0.104476 -0.107037
5.18236 6.38777 3.15153 0.001193 -0.133393 0.037235
18.98281 0.82270 3.15153 0.001193 0.133393 0.037235
7.37708 6.63373 9.99339 -0.092666 -0.170816 -0.118853
21.17753 0.57674 9.99339 -0.092666 0.170816 -0.118853
7.52626 2.78971 7.07793 -0.014680 -0.186084 0.054257
21.32671 4.42076 7.07793 -0.014680 0.186084 0.054257
7.46364 7.16558 7.41380 0.023579 -0.028082 0.094290
21.26409 0.04489 7.41380 0.023579 0.028082 0.094290
4.89313 7.14790 5.82821 -0.224056 -0.074995 0.246113
18.69358 0.06257 5.82821 -0.224056 0.074995 0.246113
7.05872 3.29308 10.41577 -0.016363 -0.032795 -0.058433
20.85917 3.91739 10.41577 -0.016363 0.032795 -0.058433
5.26015 1.37236 8.56655 -0.054730 -0.112546 -0.101968
19.06060 5.83811 8.56655 -0.054730 0.112546 -0.101968
7.01577 1.32819 4.70015 -0.022226 0.139031 0.010156
20.81622 5.88228 4.70015 -0.022226 -0.139031 0.010156
9.06283 4.94719 8.12281 0.033604 -0.066213 0.008426
22.86328 2.26328 8.12281 0.033604 0.066213 0.008426
13.44557 6.94789 9.90113 -0.023697 0.019493 -0.010195
27.24602 0.26258 9.90113 -0.023697 -0.019493 -0.010195
27.00878 6.55075 2.65494 -0.019400 -0.037865 -0.054326
13.20833 0.65972 2.65494 -0.019400 0.037865 -0.054326
1.34444 3.06223 6.63425 -0.065768 0.088586 0.132657
15.14489 4.14824 6.63425 -0.065768 -0.088586 0.132657
26.57648 0.50167 3.59298 0.007089 -0.056950 -0.046685
12.77603 6.70880 3.59298 0.007089 0.056950 -0.046685
1.46701 4.13423 7.82340 0.040707 0.095531 0.007609
15.26746 3.07624 7.82340 0.040707 -0.095531 0.007609
27.10546 3.24920 3.68564 -0.056896 0.001424 -0.061345
13.30501 3.96127 3.68564 -0.056896 -0.001424 -0.061345
26.22957 3.78412 2.50015 0.028042 0.043862 0.011498
12.42912 3.42635 2.50015 0.028042 -0.043862 0.011498
9.57973 2.98015 2.89691 -0.028129 -0.154673 0.100605
23.38018 4.23032 2.89691 -0.028129 0.154673 0.100605
23.84318 5.63619 2.37652 -0.080641 0.146690 -0.092355
10.04273 1.57428 2.37652 -0.080641 -0.146690 -0.092355
26.60192 1.91892 6.44396 -0.052820 -0.012414 -0.024385
12.80147 5.29155 6.44396 -0.052820 0.012414 -0.024385
3.80397 2.23875 5.96669 0.021979 0.046369 -0.096687
17.60442 4.97172 5.96669 0.021979 -0.046369 -0.096687
4.58884 3.53320 6.50331 0.014319 0.119893 0.137229
18.38929 3.67727 6.50331 0.014319 -0.119893 0.137229
6.16988 3.44759 3.37254 -0.199764 -0.116072 -0.113705
19.97033 3.76288 3.37254 -0.199764 0.116072 -0.113705
5.09372 2.82472 4.39066 0.038594 0.124143 -0.121013
18.89417 4.38575 4.39066 0.038594 -0.124143 -0.121013
1.78704 4.28579 4.56866 0.092075 -0.066579 -0.005065
15.58749 2.92468 4.56866 0.092075 0.066579 -0.005065
7.53323 2.12374 4.45122 0.060611 -0.041507 0.037548
21.33368 5.08673 4.45122 0.060611 0.041507 0.037548
10.79193 3.14211 6.53170 -0.132571 -0.023041 0.051779
24.59238 4.06836 6.53170 -0.132571 0.023041 0.051779
10.46628 4.08187 5.28394 0.001566 -0.009355 -0.022377
24.26673 3.12860 5.28394 0.001566 0.009355 -0.022377
2.08491 6.95650 8.28533 -0.022248 -0.060343 -0.028713
15.88536 0.25397 8.28533 -0.022248 0.060343 -0.028713
10.08265 6.86036 4.76396 -0.016821 0.093519 -0.021587
23.88310 0.35011 4.76396 -0.016821 -0.093519 -0.021587
12.60119 3.28281 9.08561 -0.000193 0.029249 0.050931
26.40164 3.92766 9.08561 -0.000193 -0.029249 0.050931
1.71966 0.52213 6.98402 0.033269 -0.009349 -0.004578
15.52011 6.68834 6.98402 0.033269 0.009349 -0.004578
10.34300 0.41136 6.12216 0.039689 0.003866 -0.018410
24.14345 6.79911 6.12216 0.039689 -0.003866 -0.018410
12.75173 3.89835 10.52349 0.021510 0.003796 -0.027561
26.55218 3.31212 10.52349 0.021510 -0.003796 -0.027561
-0.05379 6.49954 5.75624 -0.020379 -0.053925 -0.013547
13.74666 0.71093 5.75624 -0.020379 0.053925 -0.013547
12.09698 6.38361 7.38120 -0.114752 0.053296 -0.041255
25.89743 0.82686 7.38120 -0.114752 -0.053296 -0.041255
2.51153 2.99367 9.90539 0.011935 -0.047234 0.018917
16.31198 4.21680 9.90539 0.011935 0.047234 0.018917
12.96392 1.66042 6.77706 -0.004441 0.020005 -0.019544
26.76437 5.55005 6.77706 -0.004441 -0.020005 -0.019544
6.43858 6.27313 3.08244 -0.117573 0.116526 -0.103354
20.23903 0.93734 3.08244 -0.117573 -0.116526 -0.103354
6.50402 6.19285 10.08925 0.052812 0.057976 0.011978
20.30447 1.01762 10.08925 0.052812 -0.057976 0.011978
8.41685 2.54676 7.44350 -0.049272 0.005626 0.038234
22.21730 4.66371 7.44350 -0.049272 -0.005626 0.038234
4.84192 -0.00433 2.75460 -0.005259 0.016970 0.006615
18.64237 0.00433 2.75460 -0.005259 -0.016970 0.006615
7.34522 0.22896 10.53335 0.000219 0.188866 0.073077
21.14567 6.98151 10.53335 0.000219 -0.188866 0.073077
7.55283 3.73997 6.87308 0.020127 0.149761 0.001148
21.35328 3.47050 6.87308 0.020127 -0.149761 0.001148
7.69606 6.32979 6.97133 -0.003629 -0.019415 -0.029025
21.49651 0.88068 6.97133 -0.003629 0.019415 -0.029025
4.71463 6.31382 6.36412 0.121585 0.010821 -0.022615
18.51508 0.89665 6.36412 0.121585 -0.010821 -0.022615
6.38960 2.85172 9.86041 0.076303 0.041775 -0.003053
20.19005 4.35875 9.86041 0.076303 -0.041775 -0.003053
7.46603 6.97478 8.40931 -0.000096 -0.007304 0.018498
21.26648 0.23569 8.40931 -0.000096 0.007304 0.018498
5.18465 6.90043 4.92356 0.061903 0.024114 -0.058785
18.98510 0.31004 4.92356 0.061903 -0.024114 -0.058785
7.60204 3.80020 9.78280 0.049932 0.020842 0.023014
21.40249 3.41027 9.78280 0.049932 -0.020842 0.023014
4.84427 0.52528 8.87986 0.085409 0.059995 -0.030046
18.64472 6.68519 8.87986 0.085409 -0.059995 -0.030046
7.45842 0.56798 4.27318 0.044805 -0.106132 -0.042139
21.25887 6.64249 4.27318 0.044805 0.106132 -0.042139
9.68296 4.21951 8.34695 -0.063686 0.025942 -0.015149
23.48341 2.99096 8.34695 -0.063686 -0.025942 -0.015149
1.83544 5.94565 4.57594 0.073500 0.074477 0.083606
15.63589 1.26482 4.57594 0.073500 -0.074477 0.083606
9.51967 5.78247 8.34384 0.062919 0.022093 -0.027571
23.32012 1.42800 8.34384 0.062919 -0.022093 -0.027571
4.65921 2.13596 8.76451 -0.032562 -0.012914 -0.046744
18.45966 5.07451 8.76451 -0.032562 0.012914 -0.046744
12.54127 6.86318 10.26877 0.080137 0.003190 0.003599
26.34172 0.34729 10.26877 0.080137 -0.003190 0.003599
13.36377 0.57371 9.37104 -0.015339 -0.030026 0.013905
27.16422 6.63676 9.37104 -0.015339 0.030026 0.013905
15.90805 5.42661 10.82061 0.022158 0.102743 0.083984
2.10760 1.78386 10.82061 0.022158 -0.102743 0.083984
11.72951 1.85925 4.42539 -0.044232 0.018925 -0.062834
25.52996 5.35122 4.42539 -0.044232 -0.018925 -0.062834
4.10770 4.93100 3.78596 -0.005296 0.050635 -0.022112
17.90815 2.27947 3.78596 -0.005296 -0.050635 -0.022112
6.18192 1.30829 6.69672 0.030613 0.027843 0.054608
19.98237 5.90218 6.69672 0.030613 -0.027843 0.054608
14.18922 5.35610 8.75856 -0.015592 0.015044 0.036282
0.38877 1.85437 8.75856 -0.015592 -0.015044 0.036282
-----------------------------------------------------------------------------------
total drift: -0.004049 0.000000 0.004800
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1010.7012019741 eV
energy without entropy= -1010.7012019741 energy(sigma->0) = -1010.70120197
d Force = 0.1979284E-02[ 0.513E-04, 0.391E-02] d Energy = 0.1933018E-02 0.463E-04
d Force =-0.1863750E+01[-0.185E+01,-0.188E+01] d Ewald =-0.1863766E+01 0.161E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 72( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1399837E-01 (-0.1670423E+01)
number of electron 639.9999964 magnetization
augmentation part 48.6939982 magnetization
free energy = -0.100094739355E+04 energy without entropy= -0.100094739355E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 72( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2948480E-01 (-0.3369655E-01)
number of electron 639.9999964 magnetization
augmentation part 48.6978531 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0277
1.0277
free energy = -0.100097687835E+04 energy without entropy= -0.100097687835E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 72( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.2034930E-02 (-0.8170323E-03)
number of electron 639.9999964 magnetization
augmentation part 48.6959216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4334
1.0474 1.8195
free energy = -0.100097484342E+04 energy without entropy= -0.100097484342E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 72( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.3712661E-03 (-0.4392863E-03)
number of electron 639.9999964 magnetization
augmentation part 48.6963299 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3831
2.1930 0.9781 0.9781
free energy = -0.100097447215E+04 energy without entropy= -0.100097447215E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 72( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.1531688E-04 (-0.7384976E-04)
number of electron 639.9999964 magnetization
augmentation part 48.6963687 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3792
2.4553 1.1280 1.1280 0.8056
free energy = -0.100097448747E+04 energy without entropy= -0.100097448747E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 72( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.3601625E-04 (-0.1955883E-04)
number of electron 639.9999964 magnetization
augmentation part 48.6960875 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3710
2.5484 1.1913 1.1913 0.9620 0.9620
free energy = -0.100097452348E+04 energy without entropy= -0.100097452348E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 72( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1818984E-04 (-0.1752640E-05)
number of electron 639.9999964 magnetization
augmentation part 48.6961873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4245
2.6639 1.8749 1.0989 0.8833 1.0130 1.0130
free energy = -0.100097454167E+04 energy without entropy= -0.100097454167E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 72( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.2490637E-04 (-0.8872721E-06)
number of electron 639.9999964 magnetization
augmentation part 48.6962008 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3840
2.6235 2.0820 1.0265 1.0265 0.9868 0.9713 0.9713
free energy = -0.100097456658E+04 energy without entropy= -0.100097456658E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 72( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1297709E-04 (-0.8434459E-07)
number of electron 639.9999964 magnetization
augmentation part 48.6961879 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4491
2.5027 2.5027 1.3545 1.3545 1.0241 1.0241 0.9150 0.9150
free energy = -0.100097457956E+04 energy without entropy= -0.100097457956E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 72( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.1602425E-04 (-0.1283786E-07)
number of electron 639.9999964 magnetization
augmentation part 48.6961845 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5036
3.0377 2.6146 1.5364 1.5364 1.0417 1.0417 0.9469 0.9469 0.8299
free energy = -0.100097459558E+04 energy without entropy= -0.100097459558E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 72( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1052998E-04 ( 0.2501460E-07)
number of electron 639.9999964 magnetization
augmentation part 48.6961869 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5363
3.4304 2.6149 1.7379 1.3754 1.1883 1.1883 1.0028 1.0028 0.9111 0.9111
free energy = -0.100097460611E+04 energy without entropy= -0.100097460611E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 72( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.6295959E-05 ( 0.7483400E-07)
number of electron 639.9999964 magnetization
augmentation part 48.6961869 magnetization
free energy = -0.100097461241E+04 energy without entropy= -0.100097461241E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.3981 2 -99.3981 3 -98.7854 4 -98.7854 5 -98.3984
6 -98.3984 7 -98.6026 8 -98.6026 9 -78.6219 10 -78.6219
11 -78.8000 12 -78.8000 13 -79.0055 14 -79.0055 15 -79.1240
16 -79.1240 17 -79.3933 18 -79.3933 19 -78.5297 20 -78.5297
21 -79.2683 22 -79.2683 23 -79.8792 24 -79.8792 25 -79.6223
26 -79.6223 27 -79.9547 28 -79.9547 29 -79.9695 30 -79.9695
31 -78.0697 32 -78.0697 33 -79.4920 34 -79.4920 35 -78.2213
36 -78.2213 37 -78.0794 38 -78.0794 39 -77.6950 40 -77.6950
41 -78.4439 42 -78.4439 43 -78.5258 44 -78.5258 45 -78.2326
46 -78.2326 47 -78.2036 48 -78.2036 49 -78.6095 50 -78.6095
51 -78.1914 52 -78.1914 53 -78.2516 54 -78.2516 55 -79.0522
56 -79.0522 57 -78.4615 58 -78.4615 59 -78.7871 60 -78.7871
61 -78.9213 62 -78.9213 63 -78.7409 64 -78.7409 65 -78.7694
66 -78.7694 67 -79.0905 68 -79.0905 69 -79.5546 70 -79.5546
71 -78.4597 72 -78.4597 73 -78.9281 74 -78.9281 75 -78.5264
76 -78.5264 77 -79.0862 78 -79.0862 79 -77.3539 80 -77.3539
81 -78.7663 82 -78.7663 83 -79.5054 84 -79.5054 85 -77.9365
86 -77.9365 87 -79.0800 88 -79.0800 89 -43.3842 90 -43.3842
91 -42.1908 92 -42.1908 93 -42.3904 94 -42.3904 95 -41.7910
96 -41.7910 97 -42.2215 98 -42.2215 99 -43.3286 100 -43.3286
101 -43.1830 102 -43.1830 103 -43.8419 104 -43.8419 105 -42.6506
106 -42.6506 107 -43.1306 108 -43.1306 109 -42.2339 110 -42.2339
111 -43.0564 112 -43.0564 113 -42.9511 114 -42.9511 115 -43.2130
116 -43.2130 117 -43.1511 118 -43.1511 119 -42.2916 120 -42.2916
121 -42.5751 122 -42.5751 123 -41.7361 124 -41.7361 125 -42.3948
126 -42.3948 127 -41.8756 128 -41.8756 129 -42.0468 130 -42.0468
131 -41.9088 132 -41.9088 133 -43.0305 134 -43.0305 135 -42.3186
136 -42.3186 137 -41.9692 138 -41.9692 139 -42.1461 140 -42.1461
141 -41.8761 142 -41.8761 143 -41.5714 144 -41.5714 145 -42.0675
146 -42.0675 147 -42.1693 148 -42.1693 149 -43.7413 150 -43.7413
151 -42.3200 152 -42.3200 153 -42.6085 154 -42.6085 155 -42.3914
156 -42.3914 157 -42.1790 158 -42.1790 159 -41.4644 160 -41.4644
161 -41.3687 162 -41.3687 163 -42.9895 164 -42.9895 165 -41.3094
166 -41.3094 167 -42.1164 168 -42.1164 169 -43.1832 170 -43.1832
171 -41.7197 172 -41.7197 173 -42.6095 174 -42.6095 175 -41.7287
176 -41.7287 177 -42.1568 178 -42.1568 179 -42.8197 180 -42.8197
181 -42.3996 182 -42.3996 183 -43.2034 184 -43.2034 185 -43.0497
186 -43.0497 187 -45.0843 188 -45.0843 189 -42.8305 190 -42.8305
191 -42.5277 192 -42.5277
E-fermi : -3.7870 XC(G=0): -3.5601 alpha+bet : -2.5444
Fermi energy: -3.7869532653
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.8023 2.00000
2 -27.8023 2.00000
3 -27.1100 2.00000
4 -27.1100 2.00000
5 -26.9443 2.00000
6 -26.9443 2.00000
7 -26.7629 2.00000
8 -26.7629 2.00000
9 -24.6947 2.00000
10 -24.6946 2.00000
11 -24.5560 2.00000
12 -24.5555 2.00000
13 -24.4216 2.00000
14 -24.4214 2.00000
15 -24.2852 2.00000
16 -24.2852 2.00000
17 -24.1508 2.00000
18 -24.1440 2.00000
19 -24.1255 2.00000
20 -24.1187 2.00000
21 -24.1013 2.00000
22 -24.1011 2.00000
23 -23.9024 2.00000
24 -23.9023 2.00000
25 -23.8615 2.00000
26 -23.8615 2.00000
27 -23.8245 2.00000
28 -23.8236 2.00000
29 -23.7723 2.00000
30 -23.7718 2.00000
31 -23.7474 2.00000
32 -23.7454 2.00000
33 -23.6620 2.00000
34 -23.6607 2.00000
35 -23.5892 2.00000
36 -23.5866 2.00000
37 -23.5599 2.00000
38 -23.5565 2.00000
39 -23.5372 2.00000
40 -23.5364 2.00000
41 -23.4909 2.00000
42 -23.4881 2.00000
43 -23.4398 2.00000
44 -23.4344 2.00000
45 -23.4012 2.00000
46 -23.3996 2.00000
47 -23.3810 2.00000
48 -23.3788 2.00000
49 -23.3317 2.00000
50 -23.3265 2.00000
51 -23.3039 2.00000
52 -23.3033 2.00000
53 -23.2959 2.00000
54 -23.2917 2.00000
55 -23.1961 2.00000
56 -23.1960 2.00000
57 -22.9464 2.00000
58 -22.9463 2.00000
59 -22.9126 2.00000
60 -22.9125 2.00000
61 -22.8579 2.00000
62 -22.8578 2.00000
63 -22.8438 2.00000
64 -22.8436 2.00000
65 -22.8125 2.00000
66 -22.8122 2.00000
67 -22.7000 2.00000
68 -22.7000 2.00000
69 -22.6553 2.00000
70 -22.6552 2.00000
71 -22.5701 2.00000
72 -22.5686 2.00000
73 -22.5444 2.00000
74 -22.5429 2.00000
75 -22.5141 2.00000
76 -22.5139 2.00000
77 -22.4009 2.00000
78 -22.4009 2.00000
79 -22.0658 2.00000
80 -22.0658 2.00000
81 -14.0709 2.00000
82 -14.0705 2.00000
83 -13.2668 2.00000
84 -13.2661 2.00000
85 -13.1166 2.00000
86 -13.1156 2.00000
87 -12.8965 2.00000
88 -12.8927 2.00000
89 -12.6497 2.00000
90 -12.6497 2.00000
91 -12.5172 2.00000
92 -12.5159 2.00000
93 -12.4661 2.00000
94 -12.4634 2.00000
95 -12.2616 2.00000
96 -12.2602 2.00000
97 -12.1108 2.00000
98 -12.0962 2.00000
99 -12.0745 2.00000
100 -12.0627 2.00000
101 -11.9506 2.00000
102 -11.9492 2.00000
103 -11.9006 2.00000
104 -11.8978 2.00000
105 -11.8556 2.00000
106 -11.8530 2.00000
107 -11.8011 2.00000
108 -11.7758 2.00000
109 -11.7618 2.00000
110 -11.7512 2.00000
111 -11.7224 2.00000
112 -11.6802 2.00000
113 -11.6742 2.00000
114 -11.6668 2.00000
115 -11.6106 2.00000
116 -11.6094 2.00000
117 -11.5017 2.00000
118 -11.4997 2.00000
119 -11.4153 2.00000
120 -11.4147 2.00000
121 -11.3481 2.00000
122 -11.3432 2.00000
123 -11.2837 2.00000
124 -11.2656 2.00000
125 -11.2179 2.00000
126 -11.2063 2.00000
127 -11.1166 2.00000
128 -11.1121 2.00000
129 -11.0591 2.00000
130 -11.0554 2.00000
131 -10.9782 2.00000
132 -10.9692 2.00000
133 -10.8944 2.00000
134 -10.8938 2.00000
135 -10.8362 2.00000
136 -10.8185 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
43.545 50.016 0.005 -0.014 -0.000 0.007 -0.019 -0.000
50.016 57.450 0.006 -0.016 -0.000 0.009 -0.022 -0.001
0.005 0.006 8.859 0.002 0.001 11.998 0.002 0.002
-0.014 -0.016 0.002 8.860 -0.002 0.002 11.999 -0.003
-0.000 -0.000 0.001 -0.002 8.866 0.002 -0.003 12.008
0.007 0.009 11.998 0.002 0.002 16.269 0.003 0.002
-0.019 -0.022 0.002 11.999 -0.003 0.003 16.270 -0.003
-0.000 -0.001 0.002 -0.003 12.008 0.002 -0.003 16.282
total augmentation occupancy for first ion, spin component: 1
57.140 -45.589 -0.268 0.975 0.480 0.216 -0.706 -0.277
-45.589 37.303 0.205 -0.762 -0.393 -0.174 0.566 0.222
-0.268 0.205 9.332 0.493 0.271 -4.673 -0.297 -0.165
0.975 -0.762 0.493 9.632 -0.679 -0.297 -4.849 0.416
0.480 -0.393 0.271 -0.679 10.844 -0.166 0.417 -5.587
0.216 -0.174 -4.673 -0.297 -0.166 2.495 0.183 0.102
-0.706 0.566 -0.297 -4.849 0.417 0.183 2.606 -0.255
-0.277 0.222 -0.165 0.416 -5.587 0.102 -0.255 3.055
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102366
Edisp (eV): -9.77265
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 138126.88488140409.27440************ 0.00000 -0.00000 -122.16351
Hartree148387.34482149378.96753************ -0.00000 -0.00000 59.58856
E(xc) -2945.43639 -2937.00075 -2943.67659 0.00000 0.00000 -0.67554
Local ************************281579.31042 0.00000 0.00000 11.81580
n-local -1695.01441 -1692.93011 -1693.69238 0.00000 -0.00000 -5.20457
augment 434.58538 410.56471 430.34776 -0.00000 -0.00000 3.57687
Kinetic 12409.47348 12049.29268 12341.00576 0.00000 0.00000 55.51253
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.53468 -12.55508 -10.40625 0.00000 0.00000 -0.02387
-------------------------------------------------------------------------------------
Total -8.02313 -5.07718 -3.67879 0.00000 0.00000 2.42626
in kB -2.80828 -1.77713 -1.28766 0.00000 0.00000 0.84925
external pressure = -1.96 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.795E+02 -.431E-10 0.209E+02 0.335E-12 -.403E-12 -.793E-11 -.795E+02 0.000E+00 -.209E+02 -.114E-03 0.120E-12 0.226E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.04261 5.03295 4.05135 0.148627 -0.008464 0.039824
21.84306 2.17752 4.05135 0.148627 0.008464 0.039824
1.33806 1.39951 4.36251 -0.053968 -0.051085 0.033329
15.13851 5.81096 4.36251 -0.053968 0.051085 0.033329
10.96185 1.34745 8.55178 -0.051624 0.033431 -0.092731
24.76230 5.86302 8.55178 -0.051624 -0.033431 -0.092731
3.83526 4.99559 8.57186 0.038496 0.026750 -0.019318
17.63571 2.21488 8.57186 0.038496 -0.026750 -0.019318
2.02424 2.53761 5.07923 0.017948 0.012089 0.006435
15.82469 4.67286 5.07923 0.017948 -0.012089 0.006435
7.16442 5.09047 5.22832 0.045899 -0.062070 0.021289
20.96487 2.12000 5.22832 0.045899 0.062070 0.021289
9.47474 5.24759 4.31656 0.085340 0.004719 0.129648
23.27519 1.96288 4.31656 0.085340 -0.004719 0.129648
7.87295 3.72556 3.32592 -0.133364 0.012621 0.029749
21.67340 3.48491 3.32592 -0.133364 -0.012621 0.029749
26.23950 6.87103 3.15075 0.016222 -0.056631 0.011059
12.43905 0.33944 3.15075 0.016222 0.056631 0.011059
0.94175 3.35677 7.49023 0.000197 -0.009731 -0.035465
14.74220 3.85370 7.49023 0.000197 0.009731 -0.035465
26.76505 4.08836 3.24690 -0.058037 -0.005935 0.081911
12.96460 3.12211 3.24690 -0.058037 0.005935 0.081911
10.35850 2.37688 2.80860 -0.101901 0.035966 -0.059735
24.15895 4.83359 2.80860 -0.101901 -0.035966 -0.059735
4.69939 2.64358 6.00216 0.112664 0.080481 -0.011103
18.49984 4.56689 6.00216 0.112664 -0.080481 -0.011103
5.18116 3.32792 3.51330 0.087100 -0.019976 0.170925
18.98161 3.88255 3.51330 0.087100 0.019976 0.170925
2.24220 5.09247 4.21416 0.047583 0.112344 -0.009322
16.04265 2.11800 4.21416 0.047583 -0.112344 -0.009322
4.54925 6.03179 9.33219 0.071215 -0.006430 -0.002058
18.34970 1.17868 9.33219 0.071215 0.006430 -0.002058
7.61018 6.18083 3.10550 -0.104434 0.036356 -0.036394
21.41063 1.02964 3.10550 -0.104434 -0.036356 -0.036394
10.11079 2.44998 7.98387 0.041445 -0.089034 -0.015135
23.91124 4.76049 7.98387 0.041445 0.089034 -0.015135
1.91585 1.13673 3.05196 0.081217 0.007373 0.019934
15.71630 6.07374 3.05196 0.081217 -0.007373 0.019934
10.71444 1.06794 9.95208 -0.048335 0.012169 0.059672
24.51489 6.14253 9.95208 -0.048335 -0.012169 0.059672
4.42446 4.91068 7.16437 -0.013706 -0.029377 -0.014861
18.22491 2.29979 7.16437 -0.013706 0.029377 -0.014861
27.46955 1.75467 4.27642 0.079911 0.003728 0.003226
13.66910 5.45580 4.27642 0.079911 -0.003728 0.003226
12.41601 1.79198 8.35596 -0.016100 -0.024008 0.006889
26.21646 5.41849 8.35596 -0.016100 0.024008 0.006889
2.38579 5.35282 8.46027 -0.028358 0.010709 0.018413
16.18624 1.85765 8.46027 -0.028358 -0.010709 0.018413
1.45527 0.16994 5.24610 -0.037283 0.033353 -0.057076
15.25572 7.04053 5.24610 -0.037283 -0.033353 -0.057076
10.75047 0.11972 7.69764 0.015930 0.026091 0.066870
24.55092 7.09075 7.69764 0.015930 -0.026091 0.066870
3.93638 3.64689 9.18894 0.011380 -0.050762 0.042208
17.73683 3.56358 9.18894 0.011380 0.050762 0.042208
11.10629 3.42067 5.63393 0.053353 0.027240 -0.105434
24.90674 3.78980 5.63393 0.053353 -0.027240 -0.105434
1.85690 0.66032 7.95513 -0.017047 0.067644 -0.103880
15.65735 6.55015 7.95513 -0.017047 -0.067644 -0.103880
10.29799 0.54219 5.12861 0.031973 0.043093 -0.077872
24.09844 6.66828 5.12861 0.031973 -0.043093 -0.077872
12.71361 4.14935 9.58594 0.021450 -0.072945 -0.029097
26.51406 3.06112 9.58594 0.021450 0.072945 -0.029097
26.97314 5.69832 5.80556 0.003368 -0.001998 -0.039418
13.17269 1.51215 5.80556 0.003368 0.001998 -0.039418
12.94192 5.89392 7.19311 0.015730 -0.045470 0.019560
26.74237 1.31655 7.19311 0.015730 0.045470 0.019560
1.72687 2.47850 10.26312 -0.048393 0.067114 -0.079597
15.52732 4.73197 10.26312 -0.048393 -0.067114 -0.079597
5.18185 6.38770 3.14688 0.022360 0.073016 -0.049043
18.98230 0.82277 3.14688 0.022360 -0.073016 -0.049043
7.37479 6.63149 9.99119 0.013926 0.093113 0.026920
21.17524 0.57898 9.99119 0.013926 -0.093113 0.026920
7.52525 2.78761 7.07919 0.000462 0.048438 0.011586
21.32570 4.42286 7.07919 0.000462 -0.048438 0.011586
7.46525 7.16501 7.41623 0.029058 -0.058518 0.050597
21.26570 0.04546 7.41623 0.029058 0.058518 0.050597
4.89343 7.14625 5.83139 -0.167628 -0.075914 0.105221
18.69388 0.06422 5.83139 -0.167628 0.075914 0.105221
7.06041 3.28078 10.40914 0.183891 0.095667 0.097235
20.86086 3.92969 10.40914 0.183891 -0.095667 0.097235
5.26001 1.37066 8.56317 -0.037579 -0.034371 -0.094404
19.06046 5.83981 8.56317 -0.037579 0.034371 -0.094404
7.02447 1.32811 4.70418 0.008012 -0.001178 -0.044886
20.82492 5.88236 4.70418 0.008012 0.001178 -0.044886
9.05250 4.94731 8.11798 0.044678 0.006717 0.010189
22.85295 2.26316 8.11798 0.044678 -0.006717 0.010189
13.44585 6.94759 9.90054 0.018121 -0.058260 0.016727
27.24630 0.26288 9.90054 0.018121 0.058260 0.016727
27.01125 6.54374 2.65459 -0.033542 -0.028775 -0.040121
13.21080 0.66673 2.65459 -0.033542 0.028775 -0.040121
1.34178 3.06675 6.63436 -0.012762 0.051890 0.019957
15.14223 4.14372 6.63436 -0.012762 -0.051890 0.019957
26.58020 0.49787 3.58861 0.029286 0.007321 -0.007544
12.77975 6.71260 3.58861 0.029286 -0.007321 -0.007544
1.46661 4.13752 7.82248 0.020267 0.067344 -0.007820
15.26706 3.07295 7.82248 0.020267 -0.067344 -0.007820
27.09636 3.24206 3.67898 -0.013347 -0.045565 -0.022816
13.29591 3.96841 3.67898 -0.013347 0.045565 -0.022816
26.22334 3.78496 2.49743 0.015565 0.038879 -0.008515
12.42289 3.42551 2.49743 0.015565 -0.038879 -0.008515
9.57263 2.97120 2.89708 -0.053966 -0.109503 0.108524
23.37308 4.23927 2.89708 -0.053966 0.109503 0.108524
23.83912 5.64589 2.38008 -0.007798 -0.008850 -0.009807
10.03867 1.56458 2.38008 -0.007798 0.008850 -0.009807
26.59514 1.92414 6.44618 -0.052409 -0.001956 -0.030979
12.79469 5.28633 6.44618 -0.052409 0.001956 -0.030979
3.80502 2.23617 5.96257 -0.062399 0.018069 -0.087795
17.60547 4.97430 5.96257 -0.062399 -0.018069 -0.087795
4.59282 3.53064 6.50677 -0.005070 0.014321 0.086441
18.39327 3.67983 6.50677 -0.005070 -0.014321 0.086441
6.17116 3.44566 3.36783 -0.188693 -0.084363 -0.114638
19.97161 3.76481 3.36783 -0.188693 0.084363 -0.114638
5.10394 2.83239 4.39418 -0.006474 0.111440 -0.126172
18.90439 4.37808 4.39418 -0.006474 -0.111440 -0.126172
1.78854 4.28737 4.57019 0.098362 -0.085514 0.001401
15.58899 2.92310 4.57019 0.098362 0.085514 0.001401
7.54639 2.12149 4.45930 0.064053 -0.014270 0.026335
21.34684 5.08898 4.45930 0.064053 0.014270 0.026335
10.78852 3.13924 6.53428 -0.152395 -0.023870 0.084526
24.58897 4.07123 6.53428 -0.152395 0.023870 0.084526
10.46208 4.08245 5.28769 -0.023545 0.010968 -0.026860
24.26253 3.12802 5.28769 -0.023545 -0.010968 -0.026860
2.08562 6.95866 8.28766 -0.014895 -0.082812 -0.019492
15.88607 0.25181 8.28766 -0.014895 0.082812 -0.019492
10.07974 6.86104 4.76402 -0.019354 0.059245 -0.024035
23.88019 0.34943 4.76402 -0.019354 -0.059245 -0.024035
12.59833 3.28305 9.08531 0.004075 0.021740 0.043906
26.39878 3.92742 9.08531 0.004075 -0.021740 0.043906
1.72079 0.52048 6.98456 0.036012 0.003752 0.007567
15.52124 6.68999 6.98456 0.036012 -0.003752 0.007567
10.34609 0.41181 6.12127 0.035930 -0.020171 0.077012
24.14654 6.79866 6.12127 0.035930 0.020171 0.077012
12.75769 3.89674 10.52215 0.023388 -0.001969 0.002400
26.55814 3.31373 10.52215 0.023388 0.001969 0.002400
-0.05104 6.49592 5.75185 0.006640 -0.015269 -0.012388
13.74941 0.71455 5.75185 0.006640 0.015269 -0.012388
12.09680 6.38679 7.37696 -0.129688 0.055190 -0.027125
25.89725 0.82368 7.37696 -0.129688 -0.055190 -0.027125
2.50816 2.99225 9.90851 0.036296 -0.025345 0.005126
16.30861 4.21822 9.90851 0.036296 0.025345 0.005126
12.96330 1.66193 6.77313 0.007620 0.014140 -0.010406
26.76375 5.54854 6.77313 0.007620 -0.014140 -0.010406
6.41973 6.28250 3.07924 -0.113108 0.067536 -0.075700
20.22018 0.92797 3.07924 -0.113108 -0.067536 -0.075700
6.50310 6.19550 10.09329 -0.056858 0.006904 0.022145
20.30355 1.01497 10.09329 -0.056858 -0.006904 0.022145
8.41603 2.54678 7.44557 -0.049415 0.002259 0.041795
22.21648 4.66369 7.44557 -0.049415 -0.002259 0.041795
4.83760 0.00148 2.75790 0.051414 -0.102092 0.057546
18.63805 -0.00148 2.75790 0.051414 0.102092 0.057546
7.34875 0.23349 10.53078 0.004618 -0.019207 -0.067466
21.14920 6.97698 10.53078 0.004618 0.019207 -0.067466
7.54889 3.74358 6.87825 0.021107 -0.064506 0.040001
21.34934 3.46689 6.87825 0.021107 0.064506 0.040001
7.69585 6.32907 6.97166 -0.007783 0.001496 -0.019645
21.49630 0.88140 6.97166 -0.007783 -0.001496 -0.019645
4.72537 6.31051 6.36691 0.100618 -0.020316 -0.014272
18.52582 0.89996 6.36691 0.100618 0.020316 -0.014272
6.38778 2.87074 9.84354 -0.090755 -0.061982 -0.156541
20.18823 4.33973 9.84354 -0.090755 0.061982 -0.156541
7.46390 6.97092 8.41051 0.004585 -0.008659 0.041733
21.26435 0.23955 8.41051 0.004585 0.008659 0.041733
5.19001 6.90366 4.92471 0.037055 0.045646 0.070647
18.99046 0.30681 4.92471 0.037055 -0.045646 0.070647
7.61084 3.80691 9.79745 0.019705 -0.004869 0.027766
21.41129 3.40356 9.79745 0.019705 0.004869 0.027766
4.85554 0.52377 8.88498 0.038475 0.004388 -0.020148
18.65599 6.68670 8.88498 0.038475 -0.004388 -0.020148
7.46309 0.56448 4.27207 -0.011320 -0.000578 0.015233
21.26354 6.64599 4.27207 -0.011320 0.000578 0.015233
9.67350 4.21824 8.33135 -0.033716 -0.003369 0.006700
23.47395 2.99223 8.33135 -0.033716 0.003369 0.006700
1.83713 5.94896 4.58156 0.102247 0.027421 0.061632
15.63758 1.26151 4.58156 0.102247 -0.027421 0.061632
9.51674 5.78203 8.33115 0.039815 -0.021992 -0.038811
23.31719 1.42844 8.33115 0.039815 0.021992 -0.038811
4.65605 2.13144 8.76433 -0.015315 -0.030522 -0.054377
18.45650 5.07903 8.76433 -0.015315 0.030522 -0.054377
12.54138 6.86112 10.26511 0.048889 -0.002541 0.021159
26.34183 0.34935 10.26511 0.048889 0.002541 0.021159
13.36529 0.57157 9.37144 -0.021072 0.045917 -0.031537
27.16574 6.63890 9.37144 -0.021072 -0.045917 -0.031537
15.90522 5.43367 10.81465 0.007889 0.081374 0.068128
2.10477 1.77680 10.81465 0.007889 -0.081374 0.068128
11.72559 1.86178 4.42553 -0.020052 0.017554 -0.066420
25.52604 5.34869 4.42553 -0.020052 -0.017554 -0.066420
4.11442 4.93841 3.79856 -0.056350 -0.018315 0.015572
17.91487 2.27206 3.79856 -0.056350 0.018315 0.015572
6.18727 1.30763 6.69998 -0.009468 0.027044 0.029010
19.98772 5.90284 6.69998 -0.009468 -0.027044 0.029010
14.18886 5.35463 8.75537 -0.022161 0.010083 0.036583
0.38841 1.85584 8.75537 -0.022161 -0.010083 0.036583
-----------------------------------------------------------------------------------
total drift: 0.000053 -0.000000 0.000773
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1010.7472656665 eV
energy without entropy= -1010.7472656665 energy(sigma->0) = -1010.74726567
d Force = 0.4624386E-01[ 0.259E-01, 0.666E-01] d Energy = 0.4606369E-01 0.180E-03
d Force =-0.3177298E+02[-0.315E+02,-0.321E+02] d Ewald =-0.3177362E+02 0.641E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.046064 1 .order -0.046244 -0.066621 -0.025867
(g-gl).g = 0.151E+00 g.g = 0.152E+00 gl.gl = 0.157E+00
g(Force) = 0.152E+00 g(Stress)= 0.000E+00 ortho = 0.431E-03
gamma = 0.96412
trial = 0.43649
opt step = 0.72633 (harmonic = 0.71353) maximal distance =0.03165280
next E = -1010.755801 (d E = -0.05460)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 73( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.6671237E-02 (-0.7364120E+00)
number of electron 639.9999973 magnetization
augmentation part 48.6950453 magnetization
free energy = -0.100096793487E+04 energy without entropy= -0.100096793487E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 73( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1295711E-01 (-0.1483072E-01)
number of electron 639.9999973 magnetization
augmentation part 48.6973531 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0343
1.0343
free energy = -0.100098089198E+04 energy without entropy= -0.100098089198E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 73( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.9071132E-03 (-0.3654314E-03)
number of electron 639.9999973 magnetization
augmentation part 48.6966718 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4290
1.0445 1.8134
free energy = -0.100097998487E+04 energy without entropy= -0.100097998487E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 73( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1737826E-03 (-0.1928108E-03)
number of electron 639.9999973 magnetization
augmentation part 48.6969156 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3778
2.1925 0.9705 0.9705
free energy = -0.100097981109E+04 energy without entropy= -0.100097981109E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 73( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) :-0.7083436E-06 (-0.3173620E-04)
number of electron 639.9999973 magnetization
augmentation part 48.6969227 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3742
2.4487 1.1221 1.1221 0.8039
free energy = -0.100097981180E+04 energy without entropy= -0.100097981180E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 73( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1213525E-04 (-0.8544032E-05)
number of electron 639.9999973 magnetization
augmentation part 48.6967659 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3665
2.5460 1.1886 1.1886 0.9546 0.9546
free energy = -0.100097982393E+04 energy without entropy= -0.100097982393E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 73( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.6334070E-05 (-0.6034983E-06)
number of electron 639.9999973 magnetization
augmentation part 48.6967659 magnetization
free energy = -0.100097983027E+04 energy without entropy= -0.100097983027E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -99.3725 2 -99.3725 3 -98.7856 4 -98.7856 5 -98.4031
6 -98.4031 7 -98.6032 8 -98.6032 9 -78.6016 10 -78.6016
11 -78.7746 12 -78.7746 13 -78.9846 14 -78.9846 15 -79.0893
16 -79.0893 17 -79.3975 18 -79.3975 19 -78.5259 20 -78.5259
21 -79.2683 22 -79.2683 23 -79.8756 24 -79.8756 25 -79.6036
26 -79.6036 27 -79.9493 28 -79.9493 29 -79.9524 30 -79.9524
31 -78.0862 32 -78.0862 33 -79.4626 34 -79.4626 35 -78.2197
36 -78.2197 37 -78.0953 38 -78.0953 39 -77.7190 40 -77.7190
41 -78.4414 42 -78.4414 43 -78.5457 44 -78.5457 45 -78.2236
46 -78.2236 47 -78.2000 48 -78.2000 49 -78.5864 50 -78.5864
51 -78.1897 52 -78.1897 53 -78.2434 54 -78.2434 55 -79.0549
56 -79.0549 57 -78.4550 58 -78.4550 59 -78.7875 60 -78.7875
61 -78.9163 62 -78.9163 63 -78.7371 64 -78.7371 65 -78.7690
66 -78.7690 67 -79.0961 68 -79.0961 69 -79.6276 70 -79.6276
71 -78.4681 72 -78.4681 73 -78.9210 74 -78.9210 75 -78.5237
76 -78.5237 77 -79.0963 78 -79.0963 79 -77.3566 80 -77.3566
81 -78.7641 82 -78.7641 83 -79.4966 84 -79.4966 85 -77.9432
86 -77.9432 87 -79.0807 88 -79.0807 89 -43.3845 90 -43.3845
91 -42.2040 92 -42.2040 93 -42.4180 94 -42.4180 95 -41.7805
96 -41.7805 97 -42.2374 98 -42.2374 99 -43.3306 100 -43.3306
101 -43.1747 102 -43.1747 103 -43.8065 104 -43.8065 105 -42.6552
106 -42.6552 107 -43.1283 108 -43.1283 109 -42.1977 110 -42.1977
111 -43.0395 112 -43.0395 113 -42.9415 114 -42.9415 115 -43.1964
116 -43.1964 117 -43.1407 118 -43.1407 119 -42.2988 120 -42.2988
121 -42.5785 122 -42.5785 123 -41.7364 124 -41.7364 125 -42.3946
126 -42.3946 127 -41.8700 128 -41.8700 129 -42.0293 130 -42.0293
131 -41.9268 132 -41.9268 133 -43.0311 134 -43.0311 135 -42.3164
136 -42.3164 137 -41.9693 138 -41.9693 139 -42.1587 140 -42.1587
141 -41.8758 142 -41.8758 143 -41.5771 144 -41.5771 145 -42.1001
146 -42.1001 147 -42.1660 148 -42.1660 149 -43.7703 150 -43.7703
151 -42.2827 152 -42.2827 153 -42.5645 154 -42.5645 155 -42.3822
156 -42.3822 157 -42.1882 158 -42.1882 159 -41.5030 160 -41.5030
161 -41.3707 162 -41.3707 163 -42.9990 164 -42.9990 165 -41.3029
166 -41.3029 167 -42.1325 168 -42.1325 169 -43.1516 170 -43.1516
171 -41.7316 172 -41.7316 173 -42.5739 174 -42.5739 175 -41.7234
176 -41.7234 177 -42.1545 178 -42.1545 179 -42.8274 180 -42.8274
181 -42.4145 182 -42.4145 183 -43.2012 184 -43.2012 185 -43.0573
186 -43.0573 187 -45.0872 188 -45.0872 189 -42.8187 190 -42.8187
191 -42.5274 192 -42.5274
E-fermi : -3.7838 XC(G=0): -3.5553 alpha+bet : -2.5444
Fermi energy: -3.7838392601
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.7911 2.00000
2 -27.7911 2.00000
3 -27.0955 2.00000
4 -27.0955 2.00000
5 -26.9446 2.00000
6 -26.9446 2.00000
7 -26.7554 2.00000
8 -26.7554 2.00000
9 -24.6827 2.00000
10 -24.6826 2.00000
11 -24.5431 2.00000
12 -24.5427 2.00000
13 -24.4007 2.00000
14 -24.4005 2.00000
15 -24.2902 2.00000
16 -24.2901 2.00000
17 -24.1432 2.00000
18 -24.1333 2.00000
19 -24.1270 2.00000
20 -24.1173 2.00000
21 -24.0999 2.00000
22 -24.0995 2.00000
23 -23.9097 2.00000
24 -23.9097 2.00000
25 -23.8673 2.00000
26 -23.8673 2.00000
27 -23.8235 2.00000
28 -23.8223 2.00000
29 -23.7710 2.00000
30 -23.7707 2.00000
31 -23.7517 2.00000
32 -23.7505 2.00000
33 -23.6535 2.00000
34 -23.6523 2.00000
35 -23.5876 2.00000
36 -23.5850 2.00000
37 -23.5546 2.00000
38 -23.5507 2.00000
39 -23.5350 2.00000
40 -23.5335 2.00000
41 -23.4726 2.00000
42 -23.4703 2.00000
43 -23.4380 2.00000
44 -23.4342 2.00000
45 -23.3988 2.00000
46 -23.3955 2.00000
47 -23.3851 2.00000
48 -23.3839 2.00000
49 -23.3366 2.00000
50 -23.3294 2.00000
51 -23.3149 2.00000
52 -23.3095 2.00000
53 -23.2956 2.00000
54 -23.2949 2.00000
55 -23.1850 2.00000
56 -23.1848 2.00000
57 -22.9516 2.00000
58 -22.9515 2.00000
59 -22.9151 2.00000
60 -22.9150 2.00000
61 -22.8619 2.00000
62 -22.8615 2.00000
63 -22.8357 2.00000
64 -22.8352 2.00000
65 -22.8027 2.00000
66 -22.8024 2.00000
67 -22.7093 2.00000
68 -22.7093 2.00000
69 -22.6490 2.00000
70 -22.6489 2.00000
71 -22.5691 2.00000
72 -22.5678 2.00000
73 -22.5485 2.00000
74 -22.5474 2.00000
75 -22.5104 2.00000
76 -22.5104 2.00000
77 -22.3871 2.00000
78 -22.3871 2.00000
79 -22.0773 2.00000
80 -22.0773 2.00000
81 -14.0428 2.00000
82 -14.0424 2.00000
83 -13.2668 2.00000
84 -13.2662 2.00000
85 -13.1175 2.00000
86 -13.1165 2.00000
87 -12.9020 2.00000
88 -12.8983 2.00000
89 -12.6270 2.00000
90 -12.6269 2.00000
91 -12.4932 2.00000
92 -12.4918 2.00000
93 -12.4580 2.00000
94 -12.4552 2.00000
95 -12.2472 2.00000
96 -12.2456 2.00000
97 -12.1041 2.00000
98 -12.0906 2.00000
99 -12.0798 2.00000
100 -12.0689 2.00000
101 -11.9547 2.00000
102 -11.9534 2.00000
103 -11.9054 2.00000
104 -11.9015 2.00000
105 -11.8574 2.00000
106 -11.8566 2.00000
107 -11.8052 2.00000
108 -11.7851 2.00000
109 -11.7697 2.00000
110 -11.7565 2.00000
111 -11.7200 2.00000
112 -11.6784 2.00000
113 -11.6749 2.00000
114 -11.6658 2.00000
115 -11.6110 2.00000
116 -11.6099 2.00000
117 -11.5041 2.00000
118 -11.5011 2.00000
119 -11.4223 2.00000
120 -11.4208 2.00000
121 -11.3524 2.00000
122 -11.3477 2.00000
123 -11.2873 2.00000
124 -11.2689 2.00000
125 -11.2189 2.00000
126 -11.2064 2.00000
127 -11.1132 2.00000
128 -11.1080 2.00000
129 -11.0555 2.00000
130 -11.0507 2.00000
131 -10.9806 2.00000
132 -10.9709 2.00000
133 -10.8948 2.00000
134 -10.8941 2.00000
135 -10.8398 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
43.538 50.007 0.006 -0.014 -0.000 0.008 -0.019 -0.000
50.007 57.440 0.007 -0.016 -0.000 0.009 -0.021 -0.000
0.006 0.007 8.858 0.001 0.001 11.997 0.002 0.001
-0.014 -0.016 0.001 8.859 -0.002 0.002 11.998 -0.003
-0.000 -0.000 0.001 -0.002 8.865 0.001 -0.003 12.006
0.008 0.009 11.997 0.002 0.001 16.267 0.002 0.002
-0.019 -0.021 0.002 11.998 -0.003 0.002 16.268 -0.003
-0.000 -0.000 0.001 -0.003 12.006 0.002 -0.003 16.280
total augmentation occupancy for first ion, spin component: 1
57.345 -45.750 -0.188 0.937 0.476 0.167 -0.682 -0.275
-45.750 37.426 0.140 -0.732 -0.390 -0.134 0.547 0.220
-0.188 0.140 9.384 0.431 0.259 -4.705 -0.259 -0.157
0.937 -0.732 0.431 9.650 -0.674 -0.259 -4.859 0.413
0.476 -0.390 0.259 -0.674 10.878 -0.158 0.413 -5.607
0.167 -0.134 -4.705 -0.259 -0.158 2.513 0.160 0.097
-0.682 0.547 -0.259 -4.859 0.413 0.160 2.612 -0.253
-0.275 0.220 -0.157 0.413 -5.607 0.097 -0.253 3.066
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 2102326
Edisp (eV): -9.77592
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 138159.37061140430.72904************ 0.00000 0.00000 -116.48969
Hartree148413.82057149403.88186************ -0.00000 -0.00000 62.08365
E(xc) -2945.40049 -2936.96783 -2943.69777 -0.00000 -0.00000 -0.65347
Local ************************281640.13889 -0.00000 -0.00000 4.57801
n-local -1694.92200 -1692.96155 -1693.67716 0.00000 -0.00000 -5.26481
augment 434.47595 410.57028 430.47454 -0.00000 0.00000 3.52763
Kinetic 12407.61418 12049.10419 12342.62943 0.00000 0.00000 54.75936
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.54434 -12.54510 -10.41888 0.00000 0.00000 -0.01539
-------------------------------------------------------------------------------------
Total -7.78155 -5.95375 -3.35085 0.00000 0.00000 2.52530
in kB -2.72372 -2.08395 -1.17287 0.00000 0.00000 0.88391
external pressure = -1.99 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.767E+02 0.922E-10 0.214E+02 -.339E-12 -.333E-15 0.173E-11 -.767E+02 0.000E+00 -.215E+02 -.100E-01 -.414E-11 0.105E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.04256 5.03540 4.05180 0.120638 -0.103217 0.041002
21.84301 2.17507 4.05180 0.120638 0.103217 0.041002
1.33698 1.40171 4.35941 0.069140 -0.093875 0.228539
15.13743 5.80876 4.35941 0.069140 0.093875 0.228539
10.96096 1.34622 8.55387 -0.005756 0.070809 -0.244819
24.76141 5.86425 8.55387 -0.005756 -0.070809 -0.244819
3.83638 4.99667 8.57284 -0.020201 -0.076410 -0.077457
17.63683 2.21380 8.57284 -0.020201 0.076410 -0.077457
2.02430 2.53980 5.08010 -0.033650 -0.050473 -0.057487
15.82475 4.67067 5.08010 -0.033650 0.050473 -0.057487
7.16470 5.08906 5.22902 0.032381 -0.033302 0.064778
20.96515 2.12141 5.22902 0.032381 0.033302 0.064778
9.47442 5.24959 4.31448 0.144872 0.013423 0.168572
23.27487 1.96088 4.31448 0.144872 -0.013423 0.168572
7.87393 3.72412 3.33168 -0.128706 0.015016 -0.004188
21.67438 3.48635 3.33168 -0.128706 -0.015016 -0.004188
26.24235 6.86901 3.15111 -0.002397 -0.120448 -0.027292
12.44190 0.34146 3.15111 -0.002397 0.120448 -0.027292
0.93993 3.35987 7.48796 -0.018941 0.027627 0.058560
14.74038 3.85060 7.48796 -0.018941 -0.027627 0.058560
26.76278 4.08467 3.24513 -0.086671 0.050476 0.067705
12.96233 3.12580 3.24513 -0.086671 -0.050476 0.067705
10.35690 2.37586 2.80593 -0.136095 -0.092944 -0.109513
24.15735 4.83461 2.80593 -0.136095 0.092944 -0.109513
4.69972 2.63886 6.00405 0.186822 0.193842 0.010173
18.50017 4.57161 6.00405 0.186822 -0.193842 0.010173
5.18163 3.33227 3.51430 0.117966 -0.045854 0.195499
18.98208 3.87820 3.51430 0.117966 0.045854 0.195499
2.24577 5.09342 4.21860 0.028295 0.170428 -0.000253
16.04622 2.11705 4.21860 0.028295 -0.170428 -0.000253
4.55076 6.03096 9.33138 0.115108 0.055786 0.039165
18.35121 1.17951 9.33138 0.115108 -0.055786 0.039165
7.60970 6.17926 3.10868 -0.147051 0.107249 -0.101327
21.41015 1.03121 3.10868 -0.147051 -0.107249 -0.101327
10.10945 2.44982 7.98529 0.065079 -0.119172 0.012205
23.90990 4.76065 7.98529 0.065079 0.119172 0.012205
1.91930 1.13715 3.05195 0.079209 0.004166 -0.007073
15.71975 6.07332 3.05195 0.079209 -0.004166 -0.007073
10.71368 1.06496 9.95230 -0.059138 0.001577 0.121193
24.51413 6.14551 9.95230 -0.059138 -0.001577 0.121193
4.42375 4.90895 7.16377 -0.001128 -0.026951 0.000546
18.22420 2.30152 7.16377 -0.001128 0.026951 0.000546
27.47044 1.75510 4.27242 0.035975 0.008899 -0.007345
13.66999 5.45537 4.27242 0.035975 -0.008899 -0.007345
12.41665 1.79197 8.35654 -0.088441 -0.045896 0.022505
26.21710 5.41850 8.35654 -0.088441 0.045896 0.022505
2.38676 5.35500 8.46017 -0.007669 -0.006688 0.030333
16.18721 1.85547 8.46017 -0.007669 0.006688 0.030333
1.45442 0.17078 5.24797 -0.051953 0.108585 -0.143127
15.25487 7.03969 5.24797 -0.051953 -0.108585 -0.143127
10.74982 0.11946 7.69598 0.024070 0.054351 0.111036
24.55027 7.09101 7.69598 0.024070 -0.054351 0.111036
3.93776 3.64772 9.19105 0.000773 -0.026905 0.030347
17.73821 3.56275 9.19105 0.000773 0.026905 0.030347
11.10298 3.42126 5.63668 0.085561 0.013313 -0.136112
24.90343 3.78921 5.63668 0.085561 -0.013313 -0.136112
1.85730 0.66089 7.95584 -0.030006 0.085841 -0.127036
15.65775 6.54958 7.95584 -0.030006 -0.085841 -0.127036
10.29950 0.54097 5.12970 0.033986 0.083527 -0.152404
24.09995 6.66950 5.12970 0.033986 -0.083527 -0.152404
12.71349 4.14914 9.58586 0.021234 -0.063312 -0.041449
26.51394 3.06133 9.58586 0.021234 0.063312 -0.041449
26.97417 5.69718 5.80347 -0.030624 -0.033433 -0.041480
13.17372 1.51329 5.80347 -0.030624 0.033433 -0.041480
12.93931 5.89095 7.19350 0.026255 -0.041124 0.015106
26.73976 1.31952 7.19350 0.026255 0.041124 0.015106
1.72463 2.47788 10.26374 -0.048426 0.040806 -0.060652
15.52508 4.73259 10.26374 -0.048426 -0.040806 -0.060652
5.18151 6.38765 3.14379 0.030095 0.210470 -0.105745
18.98196 0.82282 3.14379 0.030095 -0.210470 -0.105745
7.37327 6.63000 9.98973 0.086961 0.266081 0.119709
21.17372 0.58047 9.98973 0.086961 -0.266081 0.119709
7.52458 2.78622 7.08002 0.010294 0.202020 -0.015039
21.32503 4.42425 7.08002 0.010294 -0.202020 -0.015039
7.46631 7.16463 7.41784 0.033051 -0.078507 0.021426
21.26676 0.04584 7.41784 0.033051 0.078507 0.021426
4.89364 7.14516 5.83350 -0.130204 -0.078027 0.012440
18.69409 0.06531 5.83350 -0.130204 0.078027 0.012440
7.06154 3.27262 10.40475 0.315432 0.174472 0.175864
20.86199 3.93785 10.40475 0.315432 -0.174472 0.175864
5.25991 1.36952 8.56093 -0.028861 0.014947 -0.088796
19.06036 5.84095 8.56093 -0.028861 -0.014947 -0.088796
7.03024 1.32805 4.70685 0.028039 -0.092900 -0.081587
20.83069 5.88242 4.70685 0.028039 0.092900 -0.081587
9.04564 4.94738 8.11478 0.055137 0.054918 0.012165
22.84609 2.26309 8.11478 0.055137 -0.054918 0.012165
13.44604 6.94739 9.90015 0.045679 -0.110694 0.035398
27.24649 0.26308 9.90015 0.045679 0.110694 0.035398
27.01290 6.53908 2.65436 -0.042941 -0.022354 -0.030447
13.21245 0.67139 2.65436 -0.042941 0.022354 -0.030447
1.34002 3.06975 6.63442 0.023076 0.027049 -0.055690
15.14047 4.14072 6.63442 0.023076 -0.027049 -0.055690
26.58266 0.49535 3.58571 0.044847 0.051327 0.018906
12.78221 6.71512 3.58571 0.044847 -0.051327 0.018906
1.46634 4.13970 7.82187 0.006728 0.048777 -0.018098
15.26679 3.07077 7.82187 0.006728 -0.048777 -0.018098
27.09032 3.23731 3.67456 0.015111 -0.077096 0.002645
13.28987 3.97316 3.67456 0.015111 0.077096 0.002645
26.21920 3.78552 2.49562 0.008021 0.036006 -0.020928
12.41875 3.42495 2.49562 0.008021 -0.036006 -0.020928
9.56791 2.96526 2.89719 -0.069528 -0.080408 0.113936
23.36836 4.24521 2.89719 -0.069528 0.080408 0.113936
23.83643 5.65233 2.38244 0.040853 -0.112824 0.042635
10.03598 1.55814 2.38244 0.040853 0.112824 0.042635
26.59064 1.92760 6.44765 -0.052120 0.005003 -0.035268
12.79019 5.28287 6.44765 -0.052120 -0.005003 -0.035268
3.80572 2.23446 5.95983 -0.117909 -0.000154 -0.082547
17.60617 4.97601 5.95983 -0.117909 0.000154 -0.082547
4.59546 3.52894 6.50906 -0.018685 -0.054010 0.053718
18.39591 3.68153 6.50906 -0.018685 0.054010 0.053718
6.17201 3.44438 3.36471 -0.183982 -0.063274 -0.114656
19.97246 3.76609 3.36471 -0.183982 0.063274 -0.114656
5.11072 2.83747 4.39652 -0.036226 0.103947 -0.131184
18.91117 4.37300 4.39652 -0.036226 -0.103947 -0.131184
1.78953 4.28842 4.57120 0.103141 -0.097283 0.005445
15.58998 2.92205 4.57120 0.103141 0.097283 0.005445
7.55512 2.12000 4.46466 0.065730 0.002560 0.019200
21.35557 5.09047 4.46466 0.065730 -0.002560 0.019200
10.78625 3.13734 6.53600 -0.165354 -0.024629 0.106366
24.58670 4.07313 6.53600 -0.165354 0.024629 0.106366
10.45928 4.08283 5.29017 -0.040054 0.024409 -0.029762
24.25973 3.12764 5.29017 -0.040054 -0.024409 -0.029762
2.08609 6.96009 8.28920 -0.009904 -0.097976 -0.013319
15.88654 0.25038 8.28920 -0.009904 0.097976 -0.013319
10.07781 6.86150 4.76407 -0.021007 0.037103 -0.025346
23.87826 0.34897 4.76407 -0.021007 -0.037103 -0.025346
12.59643 3.28321 9.08511 0.007003 0.016845 0.039374
26.39688 3.92726 9.08511 0.007003 -0.016845 0.039374
1.72155 0.51939 6.98492 0.037898 0.012553 0.015968
15.52200 6.69108 6.98492 0.037898 -0.012553 0.015968
10.34815 0.41211 6.12068 0.033644 -0.036154 0.142052
24.14860 6.79836 6.12068 0.033644 0.036154 0.142052
12.76165 3.89566 10.52125 0.024716 -0.005636 0.021206
26.56210 3.31481 10.52125 0.024716 0.005636 0.021206
-0.04921 6.49352 5.74894 0.024653 0.010457 -0.011448
13.75124 0.71695 5.74894 0.024653 -0.010457 -0.011448
12.09667 6.38890 7.37415 -0.137857 0.055536 -0.018187
25.89712 0.82157 7.37415 -0.137857 -0.055536 -0.018187
2.50593 2.99130 9.91059 0.052714 -0.010736 -0.004069
16.30638 4.21917 9.91059 0.052714 0.010736 -0.004069
12.96288 1.66293 6.77053 0.015771 0.010237 -0.004410
26.76333 5.54754 6.77053 0.015771 -0.010237 -0.004410
6.40721 6.28872 3.07711 -0.118382 0.036777 -0.059474
20.20766 0.92175 3.07711 -0.118382 -0.036777 -0.059474
6.50249 6.19727 10.09598 -0.129953 -0.026638 0.029622
20.30294 1.01320 10.09598 -0.129953 0.026638 0.029622
8.41548 2.54679 7.44695 -0.049599 -0.000018 0.044234
22.21593 4.66368 7.44695 -0.049599 0.000018 0.044234
4.83473 0.00535 2.76009 0.089406 -0.182602 0.090427
18.63518 -0.00535 2.76009 0.089406 0.182602 0.090427
7.35109 0.23650 10.52908 0.005771 -0.154617 -0.157676
21.15154 6.97397 10.52908 0.005771 0.154617 -0.157676
7.54628 3.74597 6.88169 0.022657 -0.203819 0.064025
21.34673 3.46450 6.88169 0.022657 0.203819 0.064025
7.69570 6.32859 6.97189 -0.010534 0.015390 -0.013264
21.49615 0.88188 6.97189 -0.010534 -0.015390 -0.013264
4.73251 6.30831 6.36876 0.087342 -0.039161 -0.009707
18.53296 0.90216 6.36876 0.087342 0.039161 -0.009707
6.38657 2.88337 9.83234 -0.187794 -0.113162 -0.246927
20.18702 4.32710 9.83234 -0.187794 0.113162 -0.246927
7.46248 6.96836 8.41130 0.007527 -0.009610 0.057023
21.26293 0.24211 8.41130 0.007527 0.009610 0.057023
5.19357 6.90580 4.92547 0.020183 0.059855 0.156602
18.99402 0.30467 4.92547 0.020183 -0.059855 0.156602
7.61668 3.81136 9.80718 -0.012771 -0.033963 0.044041
21.41713 3.39911 9.80718 -0.012771 0.033963 0.044041
4.86303 0.52276 8.88839 0.009632 -0.029724 -0.013900
18.66348 6.68771 8.88839 0.009632 0.029724 -0.013900
7.46620 0.56216 4.27133 -0.047634 0.069089 0.053500
21.26665 6.64831 4.27133 -0.047634 -0.069089 0.053500
9.66722 4.21740 8.32099 -0.015648 -0.020848 0.020436
23.46767 2.99307 8.32099 -0.015648 0.020848 0.020436
1.83824 5.95115 4.58529 0.121457 -0.002892 0.047527
15.63869 1.25932 4.58529 0.121457 0.002892 0.047527
9.51480 5.78174 8.32272 0.022723 -0.052884 -0.046150
23.31525 1.42873 8.32272 0.022723 0.052884 -0.046150
4.65396 2.12845 8.76422 -0.003275 -0.042371 -0.059482
18.45441 5.08202 8.76422 -0.003275 0.042371 -0.059482
12.54146 6.85976 10.26268 0.028239 -0.006370 0.032641
26.34191 0.35071 10.26268 0.028239 0.006370 0.032641
13.36630 0.57015 9.37171 -0.024782 0.097016 -0.062183
27.16675 6.64032 9.37171 -0.024782 -0.097016 -0.062183
15.90334 5.43836 10.81069 -0.002390 0.065215 0.056606
2.10289 1.77211 10.81069 -0.002390 -0.065215 0.056606
11.72299 1.86347 4.42563 -0.003749 0.016520 -0.067776
25.52344 5.34700 4.42563 -0.003749 -0.016520 -0.067776
4.11887 4.94332 3.80692 -0.089767 -0.063651 0.041177
17.91932 2.26715 3.80692 -0.089767 0.063651 0.041177
6.19083 1.30719 6.70215 -0.037035 0.026096 0.011884
19.99128 5.90328 6.70215 -0.037035 -0.026096 0.011884
14.18863 5.35365 8.75325 -0.026094 0.006766 0.036612
0.38818 1.85682 8.75325 -0.026094 -0.006766 0.036612
-----------------------------------------------------------------------------------
total drift: 0.000513 0.000000 0.001022
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1010.7557534592 eV
energy without entropy= -1010.7557534592 energy(sigma->0) = -1010.75575346
d Force = 0.8544086E-02[-0.875E-04, 0.172E-01] d Energy = 0.8487793E-02 0.563E-04
d Force =-0.2078215E+02[-0.207E+02,-0.209E+02] d Ewald =-0.2078227E+02 0.119E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 74( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1557651E-01 (-0.1171092E+01)
number of electron 639.9999981 magnetization
augmentation part 48.6927267 magnetization
free energy = -0.100099540044E+04 energy without entropy= -0.100099540044E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 74( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2109752E-01 (-0.2326462E-01)
number of electron 639.9999981 magnetization
augmentation part 48.6965940 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9865
0.9865
free energy = -0.100101649797E+04 energy without entropy= -0.100101649797E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 74( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.1312879E-02 (-0.4455101E-03)
number of electron 639.9999981 magnetization
augmentation part 48.6953839 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4712
1.0040 1.9384
free energy = -0.100101518509E+04 energy without entropy= -0.100101518509E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 74( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.2624880E-03 (-0.3258025E-03)
number of electron 639.9999981 magnetization
augmentation part 48.6952907 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3778
2.2184 0.9575 0.9575
free energy = -0.100101492260E+04 energy without entropy= -0.100101492260E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 74( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.3099558E-06 (-0.6157230E-04)
number of electron 639.9999981 magnetization
augmentation part 48.6955367 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3420
2.4045 1.0940 1.0940 0.7753
free energy = -0.100101492291E+04 energy without entropy= -0.100101492291E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 74( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2111931E-04 (-0.1699705E-04)
number of electron 639.9999981 magnetization
augmentation part 48.6954055 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3289
2.4732 1.1209 1.1209 0.9648 0.9648
free energy = -0.100101494403E+04 energy without entropy= -0.100101494403E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 74( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.1124006E-04 (-0.1205290E-05)
number of electron 639.9999981 magnetization
augmentation part 48.6954169 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4102
2.6444 1.8612 1.1073 0.8333 1.0076 1.0076
free energy = -0.100101495527E+04 energy without entropy= -0.100101495527E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 74( 8) ---------------------------------------