vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.01.07 20:57:45
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = 6OEt_Si2C2H4 on Si-OH surface
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.77
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
POSCAR: 6OEt_Si2C2H4 on Si-OH surface
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 0.914 0.337 0.147- 3 2.37 99 2.37 14 2.37 2 2.37
2 0.914 0.400 0.064- 13 2.37 1 2.37 4 2.37 100 2.37
3 0.080 0.337 0.231- 49 2.37 1 2.37 32 2.37 20 2.37
4 0.080 0.400 0.981- 50 2.37 47 2.37 35 2.37 2 2.37
5 0.914 0.591 0.147- 147 1.84 10 2.37 7 2.37 103 2.37
6 0.914 0.147 0.064- 148 1.84 9 2.37 8 2.37 104 2.37
7 0.080 0.591 0.231- 149 1.84 28 2.37 53 2.37 5 2.37
8 0.080 0.147 0.981- 150 1.84 54 2.37 43 2.37 6 2.37
9 0.914 0.210 0.147- 14 2.37 11 2.37 107 2.37 6 2.37
10 0.914 0.527 0.064- 5 2.37 13 2.37 12 2.37 108 2.37
11 0.080 0.210 0.231- 32 2.37 57 2.37 9 2.37 24 2.37
12 0.080 0.527 0.981- 39 2.37 58 2.37 47 2.37 10 2.37
13 0.914 0.464 0.147- 15 2.37 111 2.37 2 2.37 10 2.37
14 0.914 0.274 0.064- 9 2.37 1 2.37 16 2.37 112 2.37
15 0.080 0.464 0.231- 61 2.37 13 2.37 20 2.37 28 2.37
16 0.080 0.274 0.981- 43 2.37 62 2.37 35 2.37 14 2.37
17 0.914 0.337 0.481- 30 2.37 18 2.37 19 2.37 115 2.37
18 0.914 0.400 0.397- 20 2.37 116 2.37 29 2.37 17 2.37
19 0.080 0.337 0.564- 65 2.37 48 2.37 36 2.37 17 2.37
20 0.080 0.400 0.314- 66 2.37 18 2.37 15 2.37 3 2.37
21 0.914 0.591 0.481- 151 1.84 26 2.37 23 2.37 119 2.37
22 0.914 0.147 0.397- 152 1.84 24 2.37 120 2.37 25 2.37
23 0.080 0.591 0.564- 153 1.84 44 2.37 69 2.37 21 2.37
24 0.080 0.147 0.314- 154 1.84 70 2.37 22 2.37 11 2.37
25 0.914 0.210 0.481- 30 2.37 22 2.37 27 2.37 123 2.37
26 0.914 0.527 0.397- 21 2.37 28 2.37 124 2.37 29 2.37
27 0.080 0.210 0.564- 48 2.37 73 2.37 40 2.37 25 2.37
28 0.080 0.527 0.314- 7 2.37 74 2.37 26 2.37 15 2.37
29 0.914 0.464 0.481- 18 2.37 26 2.37 31 2.37 127 2.37
30 0.914 0.274 0.397- 25 2.37 32 2.37 128 2.37 17 2.37
31 0.080 0.464 0.564- 77 2.37 36 2.37 44 2.37 29 2.37
32 0.080 0.274 0.314- 11 2.37 78 2.37 30 2.37 3 2.37
33 0.914 0.337 0.814- 35 2.37 131 2.37 46 2.37 34 2.37
34 0.914 0.400 0.731- 36 2.37 132 2.37 45 2.37 33 2.37
35 0.080 0.337 0.897- 81 2.37 33 2.37 16 2.37 4 2.37
36 0.080 0.400 0.647- 82 2.37 34 2.37 31 2.37 19 2.37
37 0.914 0.591 0.814- 155 1.84 42 2.37 39 2.37 135 2.37
38 0.914 0.147 0.731- 156 1.84 40 2.37 136 2.37 41 2.37
39 0.080 0.591 0.897- 157 1.84 12 2.37 85 2.37 37 2.37
40 0.080 0.147 0.647- 158 1.84 86 2.37 38 2.37 27 2.37
41 0.914 0.210 0.814- 46 2.37 43 2.37 139 2.37 38 2.37
42 0.914 0.527 0.731- 37 2.37 44 2.37 140 2.37 45 2.37
43 0.080 0.210 0.897- 16 2.37 89 2.37 41 2.37 8 2.37
44 0.080 0.527 0.647- 23 2.37 90 2.37 42 2.37 31 2.37
45 0.914 0.464 0.814- 47 2.37 143 2.37 34 2.37 42 2.37
46 0.914 0.274 0.731- 41 2.37 48 2.37 144 2.37 33 2.37
47 0.080 0.464 0.897- 93 2.37 45 2.37 4 2.37 12 2.37
48 0.080 0.274 0.647- 27 2.37 94 2.37 46 2.37 19 2.37
49 0.247 0.337 0.147- 3 2.37 51 2.37 62 2.37 50 2.37
50 0.247 0.400 0.064- 4 2.37 61 2.37 49 2.37 52 2.37
51 0.414 0.337 0.231- 97 2.37 49 2.37 80 2.37 68 2.37
52 0.414 0.400 0.981- 95 2.37 83 2.37 98 2.37 50 2.37
53 0.247 0.591 0.147- 159 1.84 58 2.37 7 2.37 55 2.37
54 0.247 0.147 0.064- 160 1.84 8 2.37 57 2.37 56 2.37
55 0.414 0.591 0.231- 161 1.84 76 2.37 101 2.37 53 2.37
56 0.414 0.147 0.981- 162 1.84 91 2.37 102 2.37 54 2.37
57 0.247 0.210 0.147- 62 2.37 11 2.37 59 2.37 54 2.37
58 0.247 0.527 0.064- 53 2.37 12 2.37 61 2.37 60 2.37
59 0.414 0.210 0.231- 80 2.37 105 2.37 57 2.37 72 2.37
60 0.414 0.527 0.981- 87 2.37 95 2.37 106 2.37 58 2.37
61 0.247 0.464 0.147- 15 2.37 63 2.37 50 2.37 58 2.37
62 0.247 0.274 0.064- 57 2.37 16 2.37 49 2.37 64 2.37
63 0.414 0.464 0.231- 109 2.37 61 2.37 68 2.37 76 2.37
64 0.414 0.274 0.981- 91 2.37 83 2.37 110 2.37 62 2.37
65 0.247 0.337 0.481- 19 2.37 78 2.37 66 2.37 67 2.37
66 0.247 0.400 0.397- 20 2.37 68 2.37 77 2.37 65 2.37
67 0.414 0.337 0.564- 96 2.37 84 2.37 113 2.37 65 2.37
68 0.414 0.400 0.314- 114 2.37 66 2.37 63 2.37 51 2.37
69 0.247 0.591 0.481- 163 1.84 74 2.37 23 2.37 71 2.37
70 0.247 0.147 0.397- 164 1.84 24 2.37 72 2.37 73 2.37
71 0.414 0.591 0.564- 165 1.84 92 2.37 117 2.37 69 2.37
72 0.414 0.147 0.314- 166 1.84 118 2.37 70 2.37 59 2.37
73 0.247 0.210 0.481- 78 2.37 27 2.37 70 2.37 75 2.37
74 0.247 0.527 0.397- 69 2.37 28 2.37 76 2.37 77 2.37
75 0.414 0.210 0.564- 96 2.37 88 2.37 121 2.37 73 2.37
76 0.414 0.527 0.314- 55 2.37 122 2.37 74 2.37 63 2.37
77 0.247 0.464 0.481- 31 2.37 66 2.37 74 2.37 79 2.37
78 0.247 0.274 0.397- 73 2.37 32 2.37 80 2.37 65 2.37
79 0.414 0.464 0.564- 84 2.37 92 2.37 125 2.37 77 2.37
80 0.414 0.274 0.314- 59 2.37 126 2.37 78 2.37 51 2.37
81 0.247 0.337 0.814- 35 2.37 83 2.37 94 2.37 82 2.37
82 0.247 0.400 0.731- 36 2.37 84 2.37 93 2.37 81 2.37
83 0.414 0.337 0.897- 129 2.37 81 2.37 64 2.37 52 2.37
84 0.414 0.400 0.647- 130 2.37 82 2.37 79 2.37 67 2.37
85 0.247 0.591 0.814- 167 1.84 90 2.37 39 2.37 87 2.37
86 0.247 0.147 0.731- 168 1.84 40 2.37 88 2.37 89 2.37
87 0.414 0.591 0.897- 169 1.84 60 2.37 133 2.37 85 2.37
88 0.414 0.147 0.647- 170 1.84 134 2.37 86 2.37 75 2.37
89 0.247 0.210 0.814- 94 2.37 43 2.37 91 2.37 86 2.37
90 0.247 0.527 0.731- 85 2.37 44 2.37 92 2.37 93 2.37
91 0.414 0.210 0.897- 64 2.37 137 2.37 89 2.37 56 2.37
92 0.414 0.527 0.647- 71 2.37 138 2.37 90 2.37 79 2.37
93 0.247 0.464 0.814- 47 2.37 95 2.37 82 2.37 90 2.37
94 0.247 0.274 0.731- 89 2.37 48 2.37 96 2.37 81 2.37
95 0.414 0.464 0.897- 141 2.37 93 2.37 52 2.37 60 2.37
96 0.414 0.274 0.647- 75 2.37 142 2.37 94 2.37 67 2.37
97 0.580 0.337 0.147- 99 2.37 51 2.37 110 2.37 98 2.37
98 0.580 0.400 0.064- 100 2.37 109 2.37 97 2.37 52 2.37
99 0.747 0.337 0.231- 97 2.37 1 2.37 128 2.37 116 2.37
100 0.747 0.400 0.981- 98 2.37 143 2.37 131 2.37 2 2.37
101 0.580 0.591 0.147- 171 1.84 106 2.37 103 2.37 55 2.37
102 0.580 0.147 0.064- 172 1.84 104 2.37 105 2.37 56 2.37
103 0.747 0.591 0.231- 173 1.84 124 2.37 101 2.37 5 2.37
104 0.747 0.147 0.981- 174 1.84 102 2.37 139 2.37 6 2.37
105 0.580 0.210 0.147- 110 2.37 107 2.37 59 2.37 102 2.37
106 0.580 0.527 0.064- 101 2.37 108 2.37 109 2.37 60 2.37
107 0.747 0.210 0.231- 128 2.37 105 2.37 9 2.37 120 2.37
108 0.747 0.527 0.981- 135 2.37 106 2.37 143 2.37 10 2.37
109 0.580 0.464 0.147- 111 2.37 63 2.37 98 2.37 106 2.37
110 0.580 0.274 0.064- 105 2.37 112 2.37 97 2.37 64 2.37
111 0.747 0.464 0.231- 109 2.37 13 2.37 116 2.37 124 2.37
112 0.747 0.274 0.981- 139 2.37 110 2.37 131 2.37 14 2.37
113 0.580 0.337 0.481- 115 2.37 126 2.37 114 2.37 67 2.37
114 0.580 0.400 0.397- 116 2.37 68 2.37 125 2.37 113 2.37
115 0.747 0.337 0.564- 113 2.37 144 2.37 132 2.37 17 2.37
116 0.747 0.400 0.314- 114 2.37 18 2.37 111 2.37 99 2.37
117 0.580 0.591 0.481- 175 1.84 122 2.37 119 2.37 71 2.37
118 0.580 0.147 0.397- 176 1.84 120 2.37 72 2.37 121 2.37
119 0.747 0.591 0.564- 177 1.84 140 2.37 117 2.37 21 2.37
120 0.747 0.147 0.314- 178 1.84 118 2.37 22 2.37 107 2.37
121 0.580 0.210 0.481- 126 2.37 123 2.37 118 2.37 75 2.37
122 0.580 0.527 0.397- 117 2.37 124 2.37 76 2.37 125 2.37
123 0.747 0.210 0.564- 144 2.37 121 2.37 136 2.37 25 2.37
124 0.747 0.527 0.314- 103 2.37 122 2.37 26 2.37 111 2.37
125 0.580 0.464 0.481- 127 2.37 114 2.37 122 2.37 79 2.37
126 0.580 0.274 0.397- 121 2.37 128 2.37 80 2.37 113 2.37
127 0.747 0.464 0.564- 125 2.37 132 2.37 140 2.37 29 2.37
128 0.747 0.274 0.314- 107 2.37 126 2.37 30 2.37 99 2.37
129 0.580 0.337 0.814- 131 2.37 83 2.37 142 2.37 130 2.37
130 0.580 0.400 0.731- 132 2.37 84 2.37 141 2.37 129 2.37
131 0.747 0.337 0.897- 129 2.37 33 2.37 112 2.37 100 2.37
132 0.747 0.400 0.647- 130 2.37 34 2.37 127 2.37 115 2.37
133 0.580 0.591 0.814- 179 1.84 138 2.37 135 2.37 87 2.37
134 0.580 0.147 0.731- 180 1.84 136 2.37 88 2.37 137 2.37
135 0.747 0.591 0.897- 181 1.84 108 2.37 133 2.37 37 2.37
136 0.747 0.147 0.647- 182 1.84 134 2.37 38 2.37 123 2.37
137 0.580 0.210 0.814- 142 2.37 139 2.37 91 2.37 134 2.37
138 0.580 0.527 0.731- 133 2.37 140 2.37 92 2.37 141 2.37
139 0.747 0.210 0.897- 112 2.37 137 2.37 41 2.37 104 2.37
140 0.747 0.527 0.647- 119 2.37 138 2.37 42 2.37 127 2.37
141 0.580 0.464 0.814- 143 2.37 95 2.37 130 2.37 138 2.37
142 0.580 0.274 0.731- 137 2.37 144 2.37 96 2.37 129 2.37
143 0.747 0.464 0.897- 141 2.37 45 2.37 100 2.37 108 2.37
144 0.747 0.274 0.647- 123 2.37 142 2.37 46 2.37 115 2.37
145 0.542 0.754 0.435- 188 1.85 187 1.89 186 1.92 259 1.92
146 0.683 0.822 0.665- 184 1.84 183 1.90 185 1.90 260 1.91
147 0.914 0.651 0.157- 189 0.99 5 1.84
148 0.914 0.088 0.093- 190 0.96 6 1.84
149 0.080 0.651 0.221- 191 0.93 7 1.84
150 0.080 0.088 0.952- 192 0.96 8 1.84
151 0.914 0.651 0.490- 193 0.99 21 1.84
152 0.914 0.088 0.426- 194 0.96 22 1.84
153 0.080 0.651 0.554- 195 0.93 23 1.84
154 0.080 0.088 0.285- 196 0.96 24 1.84
155 0.914 0.651 0.824- 197 0.99 37 1.84
156 0.914 0.088 0.759- 198 0.96 38 1.84
157 0.080 0.651 0.888- 199 0.93 39 1.84
158 0.080 0.088 0.619- 200 0.96 40 1.84
159 0.247 0.651 0.157- 201 0.99 53 1.84
160 0.247 0.088 0.093- 202 0.96 54 1.84
161 0.414 0.651 0.221- 203 0.93 55 1.84
162 0.414 0.088 0.952- 204 0.96 56 1.84
163 0.247 0.651 0.490- 205 0.99 69 1.84
164 0.247 0.088 0.426- 206 0.96 70 1.84
165 0.414 0.651 0.554- 207 0.93 71 1.84
166 0.414 0.088 0.285- 208 0.96 72 1.84
167 0.247 0.651 0.824- 209 0.99 85 1.84
168 0.247 0.088 0.759- 210 0.96 86 1.84
169 0.414 0.651 0.888- 211 0.93 87 1.84
170 0.414 0.088 0.619- 212 0.96 88 1.84
171 0.580 0.651 0.157- 213 0.99 101 1.84
172 0.580 0.088 0.093- 214 0.96 102 1.84
173 0.747 0.651 0.221- 215 0.93 103 1.84
174 0.747 0.088 0.952- 216 0.96 104 1.84
175 0.580 0.651 0.490- 217 0.99 117 1.84
176 0.580 0.088 0.426- 218 0.96 118 1.84
177 0.747 0.651 0.554- 219 0.93 119 1.84
178 0.747 0.088 0.285- 220 0.96 120 1.84
179 0.580 0.651 0.824- 221 0.99 133 1.84
180 0.580 0.088 0.759- 222 0.96 134 1.84
181 0.747 0.651 0.888- 223 0.93 135 1.84
182 0.747 0.088 0.619- 224 0.96 136 1.84
183 0.817 0.857 0.663- 261 1.50 146 1.90
184 0.712 0.781 0.746- 265 1.49 146 1.84
185 0.544 0.851 0.695- 263 1.52 146 1.90
186 0.549 0.784 0.332- 271 1.53 145 1.92
187 0.415 0.716 0.447- 269 1.50 145 1.89
188 0.670 0.719 0.445- 267 1.50 145 1.85
189 0.836 0.664 0.157- 147 0.99
190 0.992 0.078 0.096- 148 0.96
191 0.003 0.659 0.218- 149 0.93
192 0.158 0.078 0.945- 150 0.96
193 0.836 0.664 0.490- 151 0.99
194 0.992 0.078 0.429- 152 0.96
195 0.003 0.659 0.551- 153 0.93
196 0.158 0.078 0.279- 154 0.96
197 0.836 0.664 0.823- 155 0.99
198 0.992 0.078 0.762- 156 0.96
199 0.003 0.659 0.884- 157 0.93
200 0.158 0.078 0.612- 158 0.96
201 0.169 0.664 0.157- 159 0.99
202 0.325 0.078 0.096- 160 0.96
203 0.336 0.659 0.218- 161 0.93
204 0.492 0.078 0.945- 162 0.96
205 0.169 0.664 0.490- 163 0.99
206 0.325 0.078 0.429- 164 0.96
207 0.336 0.659 0.551- 165 0.93
208 0.492 0.078 0.279- 166 0.96
209 0.169 0.664 0.823- 167 0.99
210 0.325 0.078 0.762- 168 0.96
211 0.336 0.659 0.884- 169 0.93
212 0.492 0.078 0.612- 170 0.96
213 0.503 0.664 0.157- 171 0.99
214 0.658 0.078 0.096- 172 0.96
215 0.669 0.659 0.218- 173 0.93
216 0.825 0.078 0.945- 174 0.96
217 0.503 0.664 0.490- 175 0.99
218 0.658 0.078 0.429- 176 0.96
219 0.669 0.659 0.551- 177 0.93
220 0.825 0.078 0.279- 178 0.96
221 0.503 0.664 0.823- 179 0.99
222 0.658 0.078 0.762- 180 0.96
223 0.669 0.659 0.884- 181 0.93
224 0.825 0.078 0.612- 182 0.96
225 0.887 0.917 0.617- 261 1.09
226 0.811 0.884 0.544- 261 1.09
227 0.701 0.950 0.585- 262 1.09
228 0.705 0.931 0.688- 262 1.10
229 0.635 0.900 0.612- 262 1.06
230 0.593 0.918 0.678- 263 1.08
231 0.528 0.893 0.591- 263 1.10
232 0.396 0.946 0.657- 264 1.09
233 0.406 0.917 0.750- 264 1.09
234 0.340 0.892 0.664- 264 1.09
235 0.623 0.729 0.805- 265 1.09
236 0.557 0.782 0.814- 265 1.09
237 0.448 0.734 0.719- 266 1.09
238 0.573 0.728 0.658- 266 1.09
239 0.506 0.780 0.667- 266 1.09
240 0.847 0.719 0.413- 267 1.09
241 0.751 0.721 0.329- 267 1.09
242 0.847 0.793 0.350- 268 1.09
243 0.793 0.795 0.450- 268 1.08
244 0.696 0.797 0.366- 268 1.09
245 0.232 0.714 0.456- 269 1.09
246 0.294 0.765 0.485- 269 1.09
247 0.198 0.769 0.351- 270 1.08
248 0.291 0.726 0.315- 270 1.09
249 0.346 0.777 0.346- 270 1.04
250 0.394 0.752 0.289- 271 1.09
251 0.379 0.810 0.308- 271 1.10
252 0.376 0.794 0.160- 272 1.10
253 0.515 0.769 0.167- 272 1.09
254 0.499 0.826 0.187- 272 1.09
255 0.543 0.829 0.500- 259 1.09
256 0.477 0.789 0.566- 259 1.09
257 0.735 0.798 0.526- 260 1.08
258 0.676 0.754 0.582- 260 1.09
259 0.548 0.795 0.523- 256 1.09 255 1.09 260 1.57 145 1.92
260 0.666 0.788 0.567- 257 1.08 258 1.09 259 1.57 146 1.91
261 0.812 0.896 0.607- 226 1.09 225 1.09 262 1.48 183 1.50
262 0.705 0.921 0.624- 229 1.06 227 1.09 228 1.10 261 1.48
263 0.526 0.896 0.657- 230 1.08 231 1.10 185 1.52 264 1.54
264 0.409 0.914 0.684- 234 1.09 233 1.09 232 1.09 263 1.54
265 0.603 0.760 0.773- 236 1.09 235 1.09 184 1.49 266 1.54
266 0.527 0.750 0.699- 239 1.09 237 1.09 238 1.09 265 1.54
267 0.767 0.733 0.390- 241 1.09 240 1.09 188 1.50 268 1.53
268 0.776 0.783 0.389- 243 1.08 244 1.09 242 1.09 267 1.53
269 0.299 0.738 0.442- 246 1.09 245 1.09 270 1.49 187 1.50
270 0.282 0.754 0.357- 249 1.04 247 1.08 248 1.09 269 1.49
271 0.436 0.784 0.284- 250 1.09 251 1.10 186 1.53 272 1.55
272 0.458 0.794 0.193- 253 1.09 254 1.09 252 1.10 271 1.55
LATTYP: Found a simple orthorhombic cell.
ALAT = 11.6007900000
B/A-ratio = 1.4142148940
C/A-ratio = 2.6263487228
Lattice vectors:
A1 = ( -11.6007900000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 16.4060100000)
A3 = ( 0.0000000000, 30.4677200000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 5798.6980
direct lattice vectors reciprocal lattice vectors
11.600790000 0.000000000 0.000000000 0.086201026 0.000000000 0.000000000
0.000000000 30.467720000 0.000000000 0.000000000 0.032821622 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
11.600790000 30.467720000 16.406010000 0.086201026 0.032821622 0.060953273
position of ions in fractional coordinates (direct lattice)
0.913798970 0.336983780 0.147380050
0.913798970 0.400443240 0.064046720
0.080465640 0.336983780 0.230713380
0.080465640 0.400443240 0.980713380
0.913798970 0.590821610 0.147380050
0.913798970 0.146605410 0.064046720
0.080465640 0.590821610 0.230713380
0.080465640 0.146605410 0.980713380
0.913798970 0.210064870 0.147380050
0.913798970 0.527362160 0.064046720
0.080465640 0.210064870 0.230713380
0.080465640 0.527362160 0.980713380
0.913798970 0.463902700 0.147380050
0.913798970 0.273524320 0.064046720
0.080465640 0.463902700 0.230713380
0.080465640 0.273524320 0.980713380
0.913798970 0.336983780 0.480713380
0.913798970 0.400443240 0.397380050
0.080465640 0.336983780 0.564046720
0.080465640 0.400443240 0.314046720
0.913798970 0.590821610 0.480713380
0.913798970 0.146605410 0.397380050
0.080465640 0.590821610 0.564046720
0.080465640 0.146605410 0.314046720
0.913798970 0.210064870 0.480713380
0.913798970 0.527362160 0.397380050
0.080465640 0.210064870 0.564046720
0.080465640 0.527362160 0.314046720
0.913798970 0.463902700 0.480713380
0.913798970 0.273524320 0.397380050
0.080465640 0.463902700 0.564046720
0.080465640 0.273524320 0.314046720
0.913798970 0.336983780 0.814046720
0.913798970 0.400443240 0.730713380
0.080465640 0.336983780 0.897380050
0.080465640 0.400443240 0.647380050
0.913798970 0.590821610 0.814046720
0.913798970 0.146605410 0.730713380
0.080465640 0.590821610 0.897380050
0.080465640 0.146605410 0.647380050
0.913798970 0.210064870 0.814046720
0.913798970 0.527362160 0.730713380
0.080465640 0.210064870 0.897380050
0.080465640 0.527362160 0.647380050
0.913798970 0.463902700 0.814046720
0.913798970 0.273524320 0.730713380
0.080465640 0.463902700 0.897380050
0.080465640 0.273524320 0.647380050
0.247132300 0.336983780 0.147380050
0.247132300 0.400443240 0.064046720
0.413798970 0.336983780 0.230713380
0.413798970 0.400443240 0.980713380
0.247132300 0.590821610 0.147380050
0.247132300 0.146605410 0.064046720
0.413798970 0.590821610 0.230713380
0.413798970 0.146605410 0.980713380
0.247132300 0.210064870 0.147380050
0.247132300 0.527362160 0.064046720
0.413798970 0.210064870 0.230713380
0.413798970 0.527362160 0.980713380
0.247132300 0.463902700 0.147380050
0.247132300 0.273524320 0.064046720
0.413798970 0.463902700 0.230713380
0.413798970 0.273524320 0.980713380
0.247132300 0.336983780 0.480713380
0.247132300 0.400443240 0.397380050
0.413798970 0.336983780 0.564046720
0.413798970 0.400443240 0.314046720
0.247132300 0.590821610 0.480713380
0.247132300 0.146605410 0.397380050
0.413798970 0.590821610 0.564046720
0.413798970 0.146605410 0.314046720
0.247132300 0.210064870 0.480713380
0.247132300 0.527362160 0.397380050
0.413798970 0.210064870 0.564046720
0.413798970 0.527362160 0.314046720
0.247132300 0.463902700 0.480713380
0.247132300 0.273524320 0.397380050
0.413798970 0.463902700 0.564046720
0.413798970 0.273524320 0.314046720
0.247132300 0.336983780 0.814046720
0.247132300 0.400443240 0.730713380
0.413798970 0.336983780 0.897380050
0.413798970 0.400443240 0.647380050
0.247132300 0.590821610 0.814046720
0.247132300 0.146605410 0.730713380
0.413798970 0.590821610 0.897380050
0.413798970 0.146605410 0.647380050
0.247132300 0.210064870 0.814046720
0.247132300 0.527362160 0.730713380
0.413798970 0.210064870 0.897380050
0.413798970 0.527362160 0.647380050
0.247132300 0.463902700 0.814046720
0.247132300 0.273524320 0.730713380
0.413798970 0.463902700 0.897380050
0.413798970 0.273524320 0.647380050
0.580465640 0.336983780 0.147380050
0.580465640 0.400443240 0.064046720
0.747132300 0.336983780 0.230713380
0.747132300 0.400443240 0.980713380
0.580465640 0.590821610 0.147380050
0.580465640 0.146605410 0.064046720
0.747132300 0.590821610 0.230713380
0.747132300 0.146605410 0.980713380
0.580465640 0.210064870 0.147380050
0.580465640 0.527362160 0.064046720
0.747132300 0.210064870 0.230713380
0.747132300 0.527362160 0.980713380
0.580465640 0.463902700 0.147380050
0.580465640 0.273524320 0.064046720
0.747132300 0.463902700 0.230713380
0.747132300 0.273524320 0.980713380
0.580465640 0.336983780 0.480713380
0.580465640 0.400443240 0.397380050
0.747132300 0.336983780 0.564046720
0.747132300 0.400443240 0.314046720
0.580465640 0.590821610 0.480713380
0.580465640 0.146605410 0.397380050
0.747132300 0.590821610 0.564046720
0.747132300 0.146605410 0.314046720
0.580465640 0.210064870 0.480713380
0.580465640 0.527362160 0.397380050
0.747132300 0.210064870 0.564046720
0.747132300 0.527362160 0.314046720
0.580465640 0.463902700 0.480713380
0.580465640 0.273524320 0.397380050
0.747132300 0.463902700 0.564046720
0.747132300 0.273524320 0.314046720
0.580465640 0.336983780 0.814046720
0.580465640 0.400443240 0.730713380
0.747132300 0.336983780 0.897380050
0.747132300 0.400443240 0.647380050
0.580465640 0.590821610 0.814046720
0.580465640 0.146605410 0.730713380
0.747132300 0.590821610 0.897380050
0.747132300 0.146605410 0.647380050
0.580465640 0.210064870 0.814046720
0.580465640 0.527362160 0.730713380
0.747132300 0.210064870 0.897380050
0.747132300 0.527362160 0.647380050
0.580465640 0.463902700 0.814046720
0.580465640 0.273524320 0.730713380
0.747132300 0.463902700 0.897380050
0.747132300 0.273524320 0.647380050
0.541638750 0.754465750 0.434764950
0.682966460 0.821643930 0.665337090
0.913798970 0.650990930 0.156997740
0.913798870 0.088203270 0.092597760
0.080465640 0.650990930 0.221095690
0.080465540 0.088203270 0.952162340
0.913798970 0.650990930 0.490331070
0.913798870 0.088203270 0.425931090
0.080465640 0.650990930 0.554429030
0.080465540 0.088203270 0.285495680
0.913798970 0.650990930 0.823664410
0.913798870 0.088203270 0.759264420
0.080465640 0.650990930 0.887762360
0.080465540 0.088203270 0.618829010
0.247132300 0.650990930 0.156997740
0.247132200 0.088203270 0.092597760
0.413798970 0.650990930 0.221095690
0.413798870 0.088203270 0.952162340
0.247132300 0.650990930 0.490331070
0.247132200 0.088203270 0.425931090
0.413798970 0.650990930 0.554429030
0.413798870 0.088203270 0.285495680
0.247132300 0.650990930 0.823664410
0.247132200 0.088203270 0.759264420
0.413798970 0.650990930 0.887762360
0.413798870 0.088203270 0.618829010
0.580465640 0.650990930 0.156997740
0.580465540 0.088203270 0.092597760
0.747132300 0.650990930 0.221095690
0.747132200 0.088203270 0.952162340
0.580465640 0.650990930 0.490331070
0.580465540 0.088203270 0.425931090
0.747132300 0.650990930 0.554429030
0.747132200 0.088203270 0.285495680
0.580465640 0.650990930 0.823664410
0.580465540 0.088203270 0.759264420
0.747132300 0.650990930 0.887762360
0.747132200 0.088203270 0.618829010
0.817209020 0.857199780 0.663042210
0.712298040 0.781146350 0.746220340
0.544144120 0.850895110 0.695233920
0.548858770 0.783855910 0.331678570
0.414763900 0.715944400 0.446845180
0.670262130 0.718767950 0.445280230
0.836147900 0.664102510 0.156818640
0.991756520 0.077774780 0.095764240
0.002814570 0.658839760 0.217566200
0.158423190 0.078286920 0.945382880
0.836147900 0.664102510 0.490151970
0.991756520 0.077774780 0.429097580
0.002814570 0.658839760 0.550899540
0.158423190 0.078286920 0.278716210
0.836147900 0.664102510 0.823485300
0.991756520 0.077774780 0.762430910
0.002814570 0.658839760 0.884232870
0.158423190 0.078286920 0.612049540
0.169481230 0.664102510 0.156818640
0.325089860 0.077774780 0.095764240
0.336147900 0.658839760 0.217566200
0.491756520 0.078286920 0.945382880
0.169481230 0.664102510 0.490151970
0.325089860 0.077774780 0.429097580
0.336147900 0.658839760 0.550899540
0.491756520 0.078286920 0.278716210
0.169481230 0.664102510 0.823485300
0.325089860 0.077774780 0.762430910
0.336147900 0.658839760 0.884232870
0.491756520 0.078286920 0.612049540
0.502814570 0.664102510 0.156818640
0.658423190 0.077774780 0.095764240
0.669481230 0.658839760 0.217566200
0.825089860 0.078286920 0.945382880
0.502814570 0.664102510 0.490151970
0.658423190 0.077774780 0.429097580
0.669481230 0.658839760 0.550899540
0.825089860 0.078286920 0.278716210
0.502814570 0.664102510 0.823485300
0.658423190 0.077774780 0.762430910
0.669481230 0.658839760 0.884232870
0.825089860 0.078286920 0.612049540
0.886728820 0.916752080 0.616757530
0.811175910 0.884496580 0.543572130
0.700702050 0.949590610 0.585280220
0.705450920 0.930606080 0.688211470
0.634621390 0.899709870 0.612142880
0.592731690 0.918071960 0.678412690
0.527841290 0.893171150 0.590659150
0.395816400 0.946497530 0.657034310
0.406271110 0.916837520 0.750267230
0.340406390 0.892124770 0.663777830
0.623374520 0.729323220 0.805309450
0.556980280 0.781720160 0.814486380
0.447650650 0.733731070 0.719346750
0.573177730 0.727567700 0.658025780
0.506301190 0.779876770 0.667343910
0.847448370 0.718993100 0.413214110
0.751110170 0.720808420 0.328998860
0.847479240 0.792654830 0.349589840
0.792615510 0.794955960 0.450324670
0.696401910 0.797066200 0.366372650
0.231556980 0.713670010 0.456388800
0.294240540 0.764906010 0.484650630
0.197732750 0.768639170 0.350694860
0.291470940 0.726484520 0.314632500
0.346073150 0.777103150 0.346295220
0.393759320 0.752003520 0.288998800
0.379206570 0.810127130 0.307593250
0.376422800 0.793770470 0.159705840
0.514821220 0.768817690 0.167459530
0.498858080 0.825907650 0.186891050
0.542595750 0.828849640 0.499859230
0.477418660 0.789335930 0.565676820
0.734765590 0.797803850 0.525727690
0.675679950 0.753760580 0.581672930
0.547904780 0.795369940 0.523381130
0.666406880 0.788476040 0.567141160
0.811933420 0.895686020 0.606542900
0.705423500 0.920718000 0.623935940
0.526352030 0.895761120 0.657352630
0.408542960 0.914096290 0.684033260
0.602947290 0.759749460 0.773458790
0.526969270 0.749501590 0.699115310
0.766867430 0.732841710 0.390450790
0.776406380 0.783047780 0.389127690
0.298755620 0.737590060 0.442065370
0.282213250 0.753814420 0.357382500
0.435619660 0.784034330 0.283865860
0.458398660 0.793809210 0.192834500
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
245 245
246 246
247 247
248 248
249 249
250 250
251 251
252 252
253 253
254 254
255 255
256 256
257 257
258 258
259 259
260 260
261 261
262 262
263 263
264 264
265 265
266 266
267 267
268 268
269 269
270 270
271 271
272 272
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043100513 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.032821622 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.060953273 0.000000000 0.000000000 1.000000000
Length of vectors
0.043100513 0.032821622 0.060953273
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
0.500000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043101 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 2 k-points in BZ NKDIM = 2 number of bands NBANDS= 620
number of dos NEDOS = 301 number of ions NIONS = 272
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 720000
max r-space proj IRMAX = 1418 max aug-charges IRDMAX= 4350
dimension x,y,z NGX = 60 NGY = 150 NGZ = 80
dimension x,y,z NGXF= 120 NGYF= 300 NGZF= 160
support grid NGXF= 120 NGYF= 300 NGZF= 160
ions per type = 146 42 70 14
NGX,Y,Z is equivalent to a cutoff of 8.60, 8.18, 8.11 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.20, 16.37, 16.21 a.u.
SYSTEM = 6OEt_Si2C2H4 on Si-OH surface
POSCAR = 6OEt_Si2C2H4 on Si-OH surface
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.92 49.69 26.75*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 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= -0.308E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 12.01
Ionic Valenz
ZVAL = 4.00 6.00 1.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 962.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.40E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 21.32 143.87
Fermi-wavevector in a.u.,A,eV,Ry = 0.899545 1.699894 11.009585 0.809182
Thomas-Fermi vector in A = 2.022392
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
using selective dynamics as specified on POSCAR
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 139
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5798.70
direct lattice vectors reciprocal lattice vectors
11.600790000 0.000000000 0.000000000 0.086201026 0.000000000 0.000000000
0.000000000 30.467720000 0.000000000 0.000000000 0.032821622 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
11.600790000 30.467720000 16.406010000 0.086201026 0.032821622 0.060953273
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.04310051 0.00000000 0.00000000 0.500
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.50000000 0.00000000 0.00000000 0.500
position of ions in fractional coordinates (direct lattice)
0.91379897 0.33698378 0.14738005
0.91379897 0.40044324 0.06404672
0.08046564 0.33698378 0.23071338
0.08046564 0.40044324 0.98071338
0.91379897 0.59082161 0.14738005
0.91379897 0.14660541 0.06404672
0.08046564 0.59082161 0.23071338
0.08046564 0.14660541 0.98071338
0.91379897 0.21006487 0.14738005
0.91379897 0.52736216 0.06404672
0.08046564 0.21006487 0.23071338
0.08046564 0.52736216 0.98071338
0.91379897 0.46390270 0.14738005
0.91379897 0.27352432 0.06404672
0.08046564 0.46390270 0.23071338
0.08046564 0.27352432 0.98071338
0.91379897 0.33698378 0.48071338
0.91379897 0.40044324 0.39738005
0.08046564 0.33698378 0.56404672
0.08046564 0.40044324 0.31404672
0.91379897 0.59082161 0.48071338
0.91379897 0.14660541 0.39738005
0.08046564 0.59082161 0.56404672
0.08046564 0.14660541 0.31404672
0.91379897 0.21006487 0.48071338
0.91379897 0.52736216 0.39738005
0.08046564 0.21006487 0.56404672
0.08046564 0.52736216 0.31404672
0.91379897 0.46390270 0.48071338
0.91379897 0.27352432 0.39738005
0.08046564 0.46390270 0.56404672
0.08046564 0.27352432 0.31404672
0.91379897 0.33698378 0.81404672
0.91379897 0.40044324 0.73071338
0.08046564 0.33698378 0.89738005
0.08046564 0.40044324 0.64738005
0.91379897 0.59082161 0.81404672
0.91379897 0.14660541 0.73071338
0.08046564 0.59082161 0.89738005
0.08046564 0.14660541 0.64738005
0.91379897 0.21006487 0.81404672
0.91379897 0.52736216 0.73071338
0.08046564 0.21006487 0.89738005
0.08046564 0.52736216 0.64738005
0.91379897 0.46390270 0.81404672
0.91379897 0.27352432 0.73071338
0.08046564 0.46390270 0.89738005
0.08046564 0.27352432 0.64738005
0.24713230 0.33698378 0.14738005
0.24713230 0.40044324 0.06404672
0.41379897 0.33698378 0.23071338
0.41379897 0.40044324 0.98071338
0.24713230 0.59082161 0.14738005
0.24713230 0.14660541 0.06404672
0.41379897 0.59082161 0.23071338
0.41379897 0.14660541 0.98071338
0.24713230 0.21006487 0.14738005
0.24713230 0.52736216 0.06404672
0.41379897 0.21006487 0.23071338
0.41379897 0.52736216 0.98071338
0.24713230 0.46390270 0.14738005
0.24713230 0.27352432 0.06404672
0.41379897 0.46390270 0.23071338
0.41379897 0.27352432 0.98071338
0.24713230 0.33698378 0.48071338
0.24713230 0.40044324 0.39738005
0.41379897 0.33698378 0.56404672
0.41379897 0.40044324 0.31404672
0.24713230 0.59082161 0.48071338
0.24713230 0.14660541 0.39738005
0.41379897 0.59082161 0.56404672
0.41379897 0.14660541 0.31404672
0.24713230 0.21006487 0.48071338
0.24713230 0.52736216 0.39738005
0.41379897 0.21006487 0.56404672
0.41379897 0.52736216 0.31404672
0.24713230 0.46390270 0.48071338
0.24713230 0.27352432 0.39738005
0.41379897 0.46390270 0.56404672
0.41379897 0.27352432 0.31404672
0.24713230 0.33698378 0.81404672
0.24713230 0.40044324 0.73071338
0.41379897 0.33698378 0.89738005
0.41379897 0.40044324 0.64738005
0.24713230 0.59082161 0.81404672
0.24713230 0.14660541 0.73071338
0.41379897 0.59082161 0.89738005
0.41379897 0.14660541 0.64738005
0.24713230 0.21006487 0.81404672
0.24713230 0.52736216 0.73071338
0.41379897 0.21006487 0.89738005
0.41379897 0.52736216 0.64738005
0.24713230 0.46390270 0.81404672
0.24713230 0.27352432 0.73071338
0.41379897 0.46390270 0.89738005
0.41379897 0.27352432 0.64738005
0.58046564 0.33698378 0.14738005
0.58046564 0.40044324 0.06404672
0.74713230 0.33698378 0.23071338
0.74713230 0.40044324 0.98071338
0.58046564 0.59082161 0.14738005
0.58046564 0.14660541 0.06404672
0.74713230 0.59082161 0.23071338
0.74713230 0.14660541 0.98071338
0.58046564 0.21006487 0.14738005
0.58046564 0.52736216 0.06404672
0.74713230 0.21006487 0.23071338
0.74713230 0.52736216 0.98071338
0.58046564 0.46390270 0.14738005
0.58046564 0.27352432 0.06404672
0.74713230 0.46390270 0.23071338
0.74713230 0.27352432 0.98071338
0.58046564 0.33698378 0.48071338
0.58046564 0.40044324 0.39738005
0.74713230 0.33698378 0.56404672
0.74713230 0.40044324 0.31404672
0.58046564 0.59082161 0.48071338
0.58046564 0.14660541 0.39738005
0.74713230 0.59082161 0.56404672
0.74713230 0.14660541 0.31404672
0.58046564 0.21006487 0.48071338
0.58046564 0.52736216 0.39738005
0.74713230 0.21006487 0.56404672
0.74713230 0.52736216 0.31404672
0.58046564 0.46390270 0.48071338
0.58046564 0.27352432 0.39738005
0.74713230 0.46390270 0.56404672
0.74713230 0.27352432 0.31404672
0.58046564 0.33698378 0.81404672
0.58046564 0.40044324 0.73071338
0.74713230 0.33698378 0.89738005
0.74713230 0.40044324 0.64738005
0.58046564 0.59082161 0.81404672
0.58046564 0.14660541 0.73071338
0.74713230 0.59082161 0.89738005
0.74713230 0.14660541 0.64738005
0.58046564 0.21006487 0.81404672
0.58046564 0.52736216 0.73071338
0.74713230 0.21006487 0.89738005
0.74713230 0.52736216 0.64738005
0.58046564 0.46390270 0.81404672
0.58046564 0.27352432 0.73071338
0.74713230 0.46390270 0.89738005
0.74713230 0.27352432 0.64738005
0.54163875 0.75446575 0.43476495
0.68296646 0.82164393 0.66533709
0.91379897 0.65099093 0.15699774
0.91379887 0.08820327 0.09259776
0.08046564 0.65099093 0.22109569
0.08046554 0.08820327 0.95216234
0.91379897 0.65099093 0.49033107
0.91379887 0.08820327 0.42593109
0.08046564 0.65099093 0.55442903
0.08046554 0.08820327 0.28549568
0.91379897 0.65099093 0.82366441
0.91379887 0.08820327 0.75926442
0.08046564 0.65099093 0.88776236
0.08046554 0.08820327 0.61882901
0.24713230 0.65099093 0.15699774
0.24713220 0.08820327 0.09259776
0.41379897 0.65099093 0.22109569
0.41379887 0.08820327 0.95216234
0.24713230 0.65099093 0.49033107
0.24713220 0.08820327 0.42593109
0.41379897 0.65099093 0.55442903
0.41379887 0.08820327 0.28549568
0.24713230 0.65099093 0.82366441
0.24713220 0.08820327 0.75926442
0.41379897 0.65099093 0.88776236
0.41379887 0.08820327 0.61882901
0.58046564 0.65099093 0.15699774
0.58046554 0.08820327 0.09259776
0.74713230 0.65099093 0.22109569
0.74713220 0.08820327 0.95216234
0.58046564 0.65099093 0.49033107
0.58046554 0.08820327 0.42593109
0.74713230 0.65099093 0.55442903
0.74713220 0.08820327 0.28549568
0.58046564 0.65099093 0.82366441
0.58046554 0.08820327 0.75926442
0.74713230 0.65099093 0.88776236
0.74713220 0.08820327 0.61882901
0.81720902 0.85719978 0.66304221
0.71229804 0.78114635 0.74622034
0.54414412 0.85089511 0.69523392
0.54885877 0.78385591 0.33167857
0.41476390 0.71594440 0.44684518
0.67026213 0.71876795 0.44528023
0.83614790 0.66410251 0.15681864
0.99175652 0.07777478 0.09576424
0.00281457 0.65883976 0.21756620
0.15842319 0.07828692 0.94538288
0.83614790 0.66410251 0.49015197
0.99175652 0.07777478 0.42909758
0.00281457 0.65883976 0.55089954
0.15842319 0.07828692 0.27871621
0.83614790 0.66410251 0.82348530
0.99175652 0.07777478 0.76243091
0.00281457 0.65883976 0.88423287
0.15842319 0.07828692 0.61204954
0.16948123 0.66410251 0.15681864
0.32508986 0.07777478 0.09576424
0.33614790 0.65883976 0.21756620
0.49175652 0.07828692 0.94538288
0.16948123 0.66410251 0.49015197
0.32508986 0.07777478 0.42909758
0.33614790 0.65883976 0.55089954
0.49175652 0.07828692 0.27871621
0.16948123 0.66410251 0.82348530
0.32508986 0.07777478 0.76243091
0.33614790 0.65883976 0.88423287
0.49175652 0.07828692 0.61204954
0.50281457 0.66410251 0.15681864
0.65842319 0.07777478 0.09576424
0.66948123 0.65883976 0.21756620
0.82508986 0.07828692 0.94538288
0.50281457 0.66410251 0.49015197
0.65842319 0.07777478 0.42909758
0.66948123 0.65883976 0.55089954
0.82508986 0.07828692 0.27871621
0.50281457 0.66410251 0.82348530
0.65842319 0.07777478 0.76243091
0.66948123 0.65883976 0.88423287
0.82508986 0.07828692 0.61204954
0.88672882 0.91675208 0.61675753
0.81117591 0.88449658 0.54357213
0.70070205 0.94959061 0.58528022
0.70545092 0.93060608 0.68821147
0.63462139 0.89970987 0.61214288
0.59273169 0.91807196 0.67841269
0.52784129 0.89317115 0.59065915
0.39581640 0.94649753 0.65703431
0.40627111 0.91683752 0.75026723
0.34040639 0.89212477 0.66377783
0.62337452 0.72932322 0.80530945
0.55698028 0.78172016 0.81448638
0.44765065 0.73373107 0.71934675
0.57317773 0.72756770 0.65802578
0.50630119 0.77987677 0.66734391
0.84744837 0.71899310 0.41321411
0.75111017 0.72080842 0.32899886
0.84747924 0.79265483 0.34958984
0.79261551 0.79495596 0.45032467
0.69640191 0.79706620 0.36637265
0.23155698 0.71367001 0.45638880
0.29424054 0.76490601 0.48465063
0.19773275 0.76863917 0.35069486
0.29147094 0.72648452 0.31463250
0.34607315 0.77710315 0.34629522
0.39375932 0.75200352 0.28899880
0.37920657 0.81012713 0.30759325
0.37642280 0.79377047 0.15970584
0.51482122 0.76881769 0.16745953
0.49885808 0.82590765 0.18689105
0.54259575 0.82884964 0.49985923
0.47741866 0.78933593 0.56567682
0.73476559 0.79780385 0.52572769
0.67567995 0.75376058 0.58167293
0.54790478 0.79536994 0.52338113
0.66640688 0.78847604 0.56714116
0.81193342 0.89568602 0.60654290
0.70542350 0.92071800 0.62393594
0.52635203 0.89576112 0.65735263
0.40854296 0.91409629 0.68403326
0.60294729 0.75974946 0.77345879
0.52696927 0.74950159 0.69911531
0.76686743 0.73284171 0.39045079
0.77640638 0.78304778 0.38912769
0.29875562 0.73759006 0.44206537
0.28221325 0.75381442 0.35738250
0.43561966 0.78403433 0.28386586
0.45839866 0.79380921 0.19283450
position of ions in cartesian coordinates (Angst):
10.60078995 10.26712745 2.41791857
10.60078995 12.20059251 1.05075113
0.93346499 10.26712745 3.78508602
0.93346499 12.20059251 16.08959352
10.60078995 18.00098738 2.41791857
10.60078995 4.46673258 1.05075113
0.93346499 18.00098738 3.78508602
0.93346499 4.46673258 16.08959352
10.60078995 6.40019764 2.41791857
10.60078995 16.06752263 1.05075113
0.93346499 6.40019764 3.78508602
0.93346499 16.06752263 16.08959352
10.60078995 14.13405757 2.41791857
10.60078995 8.33366239 1.05075113
0.93346499 14.13405757 3.78508602
0.93346499 8.33366239 16.08959352
10.60078995 10.26712745 7.88658852
10.60078995 12.20059251 6.51942107
0.93346499 10.26712745 9.25375613
0.93346499 12.20059251 5.15225363
10.60078995 18.00098738 7.88658852
10.60078995 4.46673258 6.51942107
0.93346499 18.00098738 9.25375613
0.93346499 4.46673258 5.15225363
10.60078995 6.40019764 7.88658852
10.60078995 16.06752263 6.51942107
0.93346499 6.40019764 9.25375613
0.93346499 16.06752263 5.15225363
10.60078995 14.13405757 7.88658852
10.60078995 8.33366239 6.51942107
0.93346499 14.13405757 9.25375613
0.93346499 8.33366239 5.15225363
10.60078995 10.26712745 13.35525863
10.60078995 12.20059251 11.98809102
0.93346499 10.26712745 14.72242607
0.93346499 12.20059251 10.62092357
10.60078995 18.00098738 13.35525863
10.60078995 4.46673258 11.98809102
0.93346499 18.00098738 14.72242607
0.93346499 4.46673258 10.62092357
10.60078995 6.40019764 13.35525863
10.60078995 16.06752263 11.98809102
0.93346499 6.40019764 14.72242607
0.93346499 16.06752263 10.62092357
10.60078995 14.13405757 13.35525863
10.60078995 8.33366239 11.98809102
0.93346499 14.13405757 14.72242607
0.93346499 8.33366239 10.62092357
2.86692991 10.26712745 2.41791857
2.86692991 12.20059251 1.05075113
4.80039495 10.26712745 3.78508602
4.80039495 12.20059251 16.08959352
2.86692991 18.00098738 2.41791857
2.86692991 4.46673258 1.05075113
4.80039495 18.00098738 3.78508602
4.80039495 4.46673258 16.08959352
2.86692991 6.40019764 2.41791857
2.86692991 16.06752263 1.05075113
4.80039495 6.40019764 3.78508602
4.80039495 16.06752263 16.08959352
2.86692991 14.13405757 2.41791857
2.86692991 8.33366239 1.05075113
4.80039495 14.13405757 3.78508602
4.80039495 8.33366239 16.08959352
2.86692991 10.26712745 7.88658852
2.86692991 12.20059251 6.51942107
4.80039495 10.26712745 9.25375613
4.80039495 12.20059251 5.15225363
2.86692991 18.00098738 7.88658852
2.86692991 4.46673258 6.51942107
4.80039495 18.00098738 9.25375613
4.80039495 4.46673258 5.15225363
2.86692991 6.40019764 7.88658852
2.86692991 16.06752263 6.51942107
4.80039495 6.40019764 9.25375613
4.80039495 16.06752263 5.15225363
2.86692991 14.13405757 7.88658852
2.86692991 8.33366239 6.51942107
4.80039495 14.13405757 9.25375613
4.80039495 8.33366239 5.15225363
2.86692991 10.26712745 13.35525863
2.86692991 12.20059251 11.98809102
4.80039495 10.26712745 14.72242607
4.80039495 12.20059251 10.62092357
2.86692991 18.00098738 13.35525863
2.86692991 4.46673258 11.98809102
4.80039495 18.00098738 14.72242607
4.80039495 4.46673258 10.62092357
2.86692991 6.40019764 13.35525863
2.86692991 16.06752263 11.98809102
4.80039495 6.40019764 14.72242607
4.80039495 16.06752263 10.62092357
2.86692991 14.13405757 13.35525863
2.86692991 8.33366239 11.98809102
4.80039495 14.13405757 14.72242607
4.80039495 8.33366239 10.62092357
6.73385999 10.26712745 2.41791857
6.73385999 12.20059251 1.05075113
8.66732491 10.26712745 3.78508602
8.66732491 12.20059251 16.08959352
6.73385999 18.00098738 2.41791857
6.73385999 4.46673258 1.05075113
8.66732491 18.00098738 3.78508602
8.66732491 4.46673258 16.08959352
6.73385999 6.40019764 2.41791857
6.73385999 16.06752263 1.05075113
8.66732491 6.40019764 3.78508602
8.66732491 16.06752263 16.08959352
6.73385999 14.13405757 2.41791857
6.73385999 8.33366239 1.05075113
8.66732491 14.13405757 3.78508602
8.66732491 8.33366239 16.08959352
6.73385999 10.26712745 7.88658852
6.73385999 12.20059251 6.51942107
8.66732491 10.26712745 9.25375613
8.66732491 12.20059251 5.15225363
6.73385999 18.00098738 7.88658852
6.73385999 4.46673258 6.51942107
8.66732491 18.00098738 9.25375613
8.66732491 4.46673258 5.15225363
6.73385999 6.40019764 7.88658852
6.73385999 16.06752263 6.51942107
8.66732491 6.40019764 9.25375613
8.66732491 16.06752263 5.15225363
6.73385999 14.13405757 7.88658852
6.73385999 8.33366239 6.51942107
8.66732491 14.13405757 9.25375613
8.66732491 8.33366239 5.15225363
6.73385999 10.26712745 13.35525863
6.73385999 12.20059251 11.98809102
8.66732491 10.26712745 14.72242607
8.66732491 12.20059251 10.62092357
6.73385999 18.00098738 13.35525863
6.73385999 4.46673258 11.98809102
8.66732491 18.00098738 14.72242607
8.66732491 4.46673258 10.62092357
6.73385999 6.40019764 13.35525863
6.73385999 16.06752263 11.98809102
8.66732491 6.40019764 14.72242607
8.66732491 16.06752263 10.62092357
6.73385999 14.13405757 13.35525863
6.73385999 8.33366239 11.98809102
8.66732491 14.13405757 14.72242607
8.66732491 8.33366239 10.62092357
6.28343739 22.98685122 7.13275812
7.92295048 25.03361720 10.91552695
10.60078995 19.83420938 2.57570649
10.60078879 2.68735253 1.51915978
0.93346499 19.83420938 3.62729810
0.93346383 2.68735253 15.62118487
10.60078995 19.83420938 8.04437644
10.60078879 2.68735253 6.98782972
0.93346499 19.83420938 9.09596821
0.93346383 2.68735253 4.68384498
10.60078995 19.83420938 13.51304655
10.60078879 2.68735253 12.45649967
0.93346499 19.83420938 14.56463816
0.93346383 2.68735253 10.15251493
2.86692991 19.83420938 2.57570649
2.86692875 2.68735253 1.51915978
4.80039495 19.83420938 3.62729810
4.80039379 2.68735253 15.62118487
2.86692991 19.83420938 8.04437644
2.86692875 2.68735253 6.98782972
4.80039495 19.83420938 9.09596821
4.80039379 2.68735253 4.68384498
2.86692991 19.83420938 13.51304655
2.86692875 2.68735253 12.45649967
4.80039495 19.83420938 14.56463816
4.80039379 2.68735253 10.15251493
6.73385999 19.83420938 2.57570649
6.73385883 2.68735253 1.51915978
8.66732491 19.83420938 3.62729810
8.66732375 2.68735253 15.62118487
6.73385999 19.83420938 8.04437644
6.73385883 2.68735253 6.98782972
8.66732491 19.83420938 9.09596821
8.66732375 2.68735253 4.68384498
6.73385999 19.83420938 13.51304655
6.73385883 2.68735253 12.45649967
8.66732491 19.83420938 14.56463816
8.66732375 2.68735253 10.15251493
9.48027023 26.11692288 10.87787713
8.26321998 23.79974827 12.24249836
6.31250167 25.92483396 11.40601464
6.36719533 23.88230239 5.44152194
4.81158890 21.81319351 7.33094649
7.77557022 21.89922065 7.30527191
9.69997620 20.23368933 2.57276818
11.50515912 2.36962022 1.57110908
0.03265124 20.07334533 3.56939325
1.83783416 2.38522396 15.50996098
9.69997620 20.23368933 8.04143812
11.50515912 2.36962022 7.03977919
0.03265124 20.07334533 9.03806336
1.83783416 2.38522396 4.57262093
9.69997620 20.23368933 13.51010807
11.50515912 2.36962022 12.50844913
0.03265124 20.07334533 14.50673331
1.83783416 2.38522396 10.04129087
1.96611616 20.23368933 2.57276818
3.77129920 2.36962022 1.57110908
3.89958120 20.07334533 3.56939325
5.70476412 2.38522396 15.50996098
1.96611616 20.23368933 8.04143812
3.77129920 2.36962022 7.03977919
3.89958120 20.07334533 9.03806336
5.70476412 2.38522396 4.57262093
1.96611616 20.23368933 13.51010807
3.77129920 2.36962022 12.50844913
3.89958120 20.07334533 14.50673331
5.70476412 2.38522396 10.04129087
5.83304624 20.23368933 2.57276818
7.63822916 2.36962022 1.57110908
7.76651116 20.07334533 3.56939325
9.57169420 2.38522396 15.50996098
5.83304624 20.23368933 8.04143812
7.63822916 2.36962022 7.03977919
7.76651116 20.07334533 9.03806336
9.57169420 2.38522396 4.57262093
5.83304624 20.23368933 13.51010807
7.63822916 2.36962022 12.50844913
7.76651116 20.07334533 14.50673331
9.57169420 2.38522396 10.04129087
10.28675483 27.93134568 10.11853020
9.41028138 26.94859414 8.91784980
8.12869733 28.93186082 9.60211314
8.18378798 28.35344548 11.29080426
7.36210947 27.41210840 10.04282221
6.87615586 27.97155942 11.13004538
6.12337596 27.21288851 9.69035992
4.59178293 28.83762172 10.77931146
4.71306583 27.93394884 12.30889168
3.94898305 27.18100770 10.88994572
7.23163690 22.22081566 13.21191489
6.46141126 23.81723095 13.36247170
5.19310118 22.35511280 11.80160997
6.64931448 22.16732896 10.79557753
5.87349378 23.76106706 10.94845086
9.83107058 21.90608045 6.77919482
8.71347135 21.96138911 5.39755859
9.83142869 24.15038542 5.73537441
9.19496608 24.22049560 7.38803104
8.07881231 24.28478980 6.01071336
2.68624390 21.74389804 7.48751922
3.41342271 23.30494214 7.95118308
2.29385611 23.41868301 5.75350338
3.38129317 22.13432694 5.16186394
4.01472194 23.67656119 5.68132284
4.56791918 22.91183269 4.74131720
4.39909579 24.68272656 5.04637794
4.36680185 24.18437642 2.62013561
5.97233286 23.42412211 2.74734272
5.78714783 25.16352303 3.06613644
6.29453935 25.25315875 8.20069553
5.53843362 24.04926610 9.28049957
8.52386131 24.30726432 8.62509374
7.83842121 22.96536630 9.54293191
6.35612829 24.23310863 8.58659605
7.73084627 24.02306721 9.30452354
9.41906910 27.28951087 9.95094888
8.18346988 28.05217822 10.23629927
6.10609937 27.29179899 10.78453382
4.73942108 27.85042982 11.22225650
6.99466489 23.14783382 12.68937264
6.11325984 22.83560458 11.46969277
8.89626801 22.32801602 6.40573957
9.00692737 23.85768051 6.38403277
3.46580121 22.47268742 7.25252888
3.27389665 22.96700668 5.86322087
5.05353220 23.88773844 4.65710614
5.31778659 24.18555674 3.16364474
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 105347
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 105306
maximum and minimum number of plane-waves per node : 105347 105306
maximum number of plane-waves: 105347
maximum index in each direction:
IXMAX= 18 IYMAX= 49 IZMAX= 26
IXMIN= -19 IYMIN= -49 IZMIN= -26
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 200 to avoid them
WARNING: aliasing errors must be expected set NGZ to 108 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 772665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 24099. kBytes
fftplans : 51812. kBytes
grid : 133632. kBytes
one-center: 835. kBytes
wavefun : 532287. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 99 NGZ = 53
(NGX =120 NGY =300 NGZ =160)
gives a total of 194139 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 962.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1334
Maximum index for augmentation-charges 1009 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.099
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2504
total energy-change (2. order) : 0.4660865E+04 (-0.3319777E+05)
number of electron 962.0000000 magnetization
augmentation part 962.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 441.19771710
Ewald energy TEWEN = 22372.82558318
-Hartree energ DENC = -56410.03054364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 154.19367079
PAW double counting = 29089.84334301 -26605.36149074
entropy T*S EENTRO = -0.00003605
eigenvalues EBANDS = -517.74171908
atomic energy EATOM = 36135.93860358
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4660.86512815 eV
energy without entropy = 4660.86516420 energy(sigma->0) = 4660.86514017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) :-0.5442453E+04 (-0.5176591E+04)
number of electron 962.0000000 magnetization
augmentation part 962.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 441.19771710
Ewald energy TEWEN = 22372.82558318
-Hartree energ DENC = -56410.03054364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 154.19367079
PAW double counting = 29089.84334301 -26605.36149074
entropy T*S EENTRO = 0.02780971
eigenvalues EBANDS = -5960.22212595
atomic energy EATOM = 36135.93860358
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -781.58743296 eV
energy without entropy = -781.61524267 energy(sigma->0) = -781.59670286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3064
total energy-change (2. order) :-0.7427170E+03 (-0.7329747E+03)
number of electron 962.0000000 magnetization
augmentation part 962.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 441.19771710
Ewald energy TEWEN = 22372.82558318
-Hartree energ DENC = -56410.03054364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 154.19367079
PAW double counting = 29089.84334301 -26605.36149074
entropy T*S EENTRO = 0.01724395
eigenvalues EBANDS = -6702.92858681
atomic energy EATOM = 36135.93860358
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1524.30445957 eV
energy without entropy = -1524.32170352 energy(sigma->0) = -1524.31020756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3032
total energy-change (2. order) :-0.3138360E+02 (-0.3121694E+02)
number of electron 962.0000000 magnetization
augmentation part 962.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 441.19771710
Ewald energy TEWEN = 22372.82558318
-Hartree energ DENC = -56410.03054364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 154.19367079
PAW double counting = 29089.84334301 -26605.36149074
entropy T*S EENTRO = 0.01766691
eigenvalues EBANDS = -6734.31261219
atomic energy EATOM = 36135.93860358
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.68806200 eV
energy without entropy = -1555.70572891 energy(sigma->0) = -1555.69395097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) :-0.1299121E+01 (-0.1298031E+01)
number of electron 961.9999945 magnetization
augmentation part 2.3010671 magnetization
Broyden mixing:
rms(total) = 0.69081E+01 rms(broyden)= 0.69017E+01
rms(prec ) = 0.71482E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 441.19771710
Ewald energy TEWEN = 22372.82558318
-Hartree energ DENC = -56410.03054364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 154.19367079
PAW double counting = 29089.84334301 -26605.36149074
entropy T*S EENTRO = 0.01759539
eigenvalues EBANDS = -6735.61166138
atomic energy EATOM = 36135.93860358
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1556.98718271 eV
energy without entropy = -1557.00477810 energy(sigma->0) = -1556.99304784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) : 0.1045377E+03 (-0.3280769E+02)
number of electron 962.0000041 magnetization
augmentation part -2.7746886 magnetization
Broyden mixing:
rms(total) = 0.41508E+01 rms(broyden)= 0.41488E+01
rms(prec ) = 0.42029E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0670
1.0670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 441.19771710
Ewald energy TEWEN = 22372.82558318
-Hartree energ DENC = -57484.00245651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 229.32468258
PAW double counting = 48536.87914875 -46072.49354989
entropy T*S EENTRO = 0.03788097
eigenvalues EBANDS = -5612.15709126
atomic energy EATOM = 36135.93860358
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1452.44948150 eV
energy without entropy = -1452.48736246 energy(sigma->0) = -1452.46210849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2760
total energy-change (2. order) : 0.1300646E+00 (-0.1040681E+02)
number of electron 962.0000074 magnetization
augmentation part -4.8894418 magnetization
Broyden mixing:
rms(total) = 0.20204E+01 rms(broyden)= 0.20195E+01
rms(prec ) = 0.20618E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2224
1.2224 1.2224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 441.19771710
Ewald energy TEWEN = 22372.82558318
-Hartree energ DENC = -57771.51743452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 250.75466466
PAW double counting = 71297.35042505 -68836.03334381
entropy T*S EENTRO = 0.03025939
eigenvalues EBANDS = -5342.86589153
atomic energy EATOM = 36135.93860358
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1452.31941689 eV
energy without entropy = -1452.34967628 energy(sigma->0) = -1452.32950335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) : 0.2511010E+01 (-0.2286882E+01)
number of electron 962.0000042 magnetization
augmentation part -3.3738125 magnetization
Broyden mixing:
rms(total) = 0.90518E+00 rms(broyden)= 0.90458E+00
rms(prec ) = 0.93888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3666
2.1595 0.9701 0.9701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 441.19771710
Ewald energy TEWEN = 22372.82558318
-Hartree energ DENC = -57776.21912657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 253.63010622
PAW double counting = 78695.61774662 -76232.87638419
entropy T*S EENTRO = 0.05286534
eigenvalues EBANDS = -5339.97551844
atomic energy EATOM = 36135.93860358
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1449.80840715 eV
energy without entropy = -1449.86127249 energy(sigma->0) = -1449.82602893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3176
total energy-change (2. order) : 0.1346914E+01 (-0.5769261E+00)
number of electron 962.0000048 magnetization
augmentation part -3.6192712 magnetization
Broyden mixing:
rms(total) = 0.29177E+00 rms(broyden)= 0.29152E+00
rms(prec ) = 0.30391E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3318
2.4307 0.9775 0.9775 0.9416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 441.19771710
Ewald energy TEWEN = 22372.82558318
-Hartree energ DENC = -58012.43899965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.38472281
PAW double counting = 87517.27617032 -85057.24597931
entropy T*S EENTRO = 0.06600618
eigenvalues EBANDS = -5117.46531760
atomic energy EATOM = 36135.93860358
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1448.46149338 eV
energy without entropy = -1448.52749957 energy(sigma->0) = -1448.48349545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2752
total energy-change (2. order) :-0.1526472E+00 (-0.2584537E+00)
number of electron 962.0000053 magnetization
augmentation part -4.0434628 magnetization
Broyden mixing:
rms(total) = 0.21536E+00 rms(broyden)= 0.21510E+00
rms(prec ) = 0.22545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3397
2.1857 1.7402 0.9813 0.8956 0.8956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 441.19771710
Ewald energy TEWEN = 22372.82558318
-Hartree energ DENC = -58072.16086122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.76315912
PAW double counting = 89715.99076235 -87255.98454973
entropy T*S EENTRO = 0.06377288
eigenvalues EBANDS = -5061.24832782
atomic energy EATOM = 36135.93860358
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1448.61414056 eV
energy without entropy = -1448.67791343 energy(sigma->0) = -1448.63539818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3016
total energy-change (2. order) : 0.4389488E-01 (-0.3255218E-01)
number of electron 962.0000050 magnetization
augmentation part -3.8961032 magnetization
Broyden mixing:
rms(total) = 0.72495E-01 rms(broyden)= 0.72391E-01
rms(prec ) = 0.80883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3606
2.3655 1.8377 1.2909 0.9048 0.9048 0.8601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 441.19771710
Ewald energy TEWEN = 22372.82558318
-Hartree energ DENC = -58066.84662906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.41620507
PAW double counting = 88416.15685162 -85955.23488624
entropy T*S EENTRO = 0.06257011
eigenvalues EBANDS = -5066.08626103
atomic energy EATOM = 36135.93860358
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1448.57024568 eV
energy without entropy = -1448.63281579 energy(sigma->0) = -1448.59110238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2800
total energy-change (2. order) :-0.8650855E-02 (-0.1291129E-01)
number of electron 962.0000049 magnetization
augmentation part -3.8250925 magnetization
Broyden mixing:
rms(total) = 0.53036E-01 rms(broyden)= 0.53003E-01
rms(prec ) = 0.59369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4043
2.4702 2.4702 1.3353 0.9139 0.9139 0.8632 0.8632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 441.19771710
Ewald energy TEWEN = 22372.82558318
-Hartree energ DENC = -58091.20825954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.25110744
PAW double counting = 88247.71014047 -85786.60977720
entropy T*S EENTRO = 0.06309563
eigenvalues EBANDS = -5042.74710719
atomic energy EATOM = 36135.93860358
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1448.57889653 eV
energy without entropy = -1448.64199216 energy(sigma->0) = -1448.59992841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2968
total energy-change (2. order) :-0.2366914E-02 (-0.2119700E-02)
number of electron 962.0000049 magnetization
augmentation part -3.8338185 magnetization
Broyden mixing:
rms(total) = 0.30341E-01 rms(broyden)= 0.30335E-01
rms(prec ) = 0.35803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4184
2.7628 2.3869 1.4387 0.8830 0.8830 0.9163 1.0384 1.0384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 441.19771710
Ewald energy TEWEN = 22372.82558318
-Hartree energ DENC = -58108.51229796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.55619899
PAW double counting = 88091.73255077 -85630.44884785
entropy T*S EENTRO = 0.06293084
eigenvalues EBANDS = -5025.93370209
atomic energy EATOM = 36135.93860358
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1448.58126345 eV
energy without entropy = -1448.64419429 energy(sigma->0) = -1448.60224039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3224
total energy-change (2. order) :-0.2695668E-02 (-0.9589227E-03)
number of electron 962.0000049 magnetization
augmentation part -3.8418144 magnetization
Broyden mixing:
rms(total) = 0.17346E-01 rms(broyden)= 0.17339E-01
rms(prec ) = 0.22096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4188
3.1749 2.4577 1.4241 0.8914 0.8914 1.0468 1.0468 0.9181 0.9181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 441.19771710
Ewald energy TEWEN = 22372.82558318
-Hartree energ DENC = -58121.75094515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.89200846
PAW double counting = 88154.18863988 -85692.90786685
entropy T*S EENTRO = 0.06303885
eigenvalues EBANDS = -5013.03073817
atomic energy EATOM = 36135.93860358
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1448.58395912 eV
energy without entropy = -1448.64699796 energy(sigma->0) = -1448.60497206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2800
total energy-change (2. order) :-0.5345640E-02 (-0.4525807E-03)
number of electron 962.0000049 magnetization
augmentation part -3.8536109 magnetization
Broyden mixing:
rms(total) = 0.11017E-01 rms(broyden)= 0.11009E-01
rms(prec ) = 0.14456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4515
3.2206 2.4828 1.6170 1.6170 0.8927 0.8927 1.0114 1.0114 0.8847 0.8847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 441.19771710
Ewald energy TEWEN = 22372.82558318
-Hartree energ DENC = -58133.38036284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.08402899
PAW double counting = 88175.73024212 -85714.44549965
entropy T*S EENTRO = 0.06316464
eigenvalues EBANDS = -5001.60278187
atomic energy EATOM = 36135.93860358
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1448.58930476 eV
energy without entropy = -1448.65246939 energy(sigma->0) = -1448.61035963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3104
total energy-change (2. order) :-0.5060335E-02 (-0.2408631E-03)
number of electron 962.0000049 magnetization
augmentation part -3.8615186 magnetization
Broyden mixing:
rms(total) = 0.83767E-02 rms(broyden)= 0.83712E-02
rms(prec ) = 0.10658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5160
3.9787 2.5699 1.8530 1.8530 0.8890 0.8890 0.9957 0.9957 0.8668 0.8926
0.8926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 441.19771710
Ewald energy TEWEN = 22372.82558318
-Hartree energ DENC = -58140.33141015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.17210742
PAW double counting = 88239.24132620 -85777.99640087
entropy T*S EENTRO = 0.06331636
eigenvalues EBANDS = -4994.70520791
atomic energy EATOM = 36135.93860358
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1448.59436509 eV
energy without entropy = -1448.65768145 energy(sigma->0) = -1448.61547054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2792
total energy-change (2. order) :-0.5832512E-02 (-0.1250999E-03)
number of electron 962.0000049 magnetization
augmentation part -3.8619234 magnetization
Broyden mixing:
rms(total) = 0.86338E-02 rms(broyden)= 0.86316E-02
rms(prec ) = 0.94775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5206
4.2998 2.6202 2.1648 1.6679 0.9846 0.9846 0.8783 0.8783 1.0588 1.0588
0.8956 0.7558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 441.19771710
Ewald energy TEWEN = 22372.82558318
-Hartree energ DENC = -58147.94572403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.23550316
PAW double counting = 88241.30138927 -85780.07064053
entropy T*S EENTRO = 0.06353913
eigenvalues EBANDS = -4987.14616847
atomic energy EATOM = 36135.93860358
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1448.60019760 eV
energy without entropy = -1448.66373673 energy(sigma->0) = -1448.62137731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3072
total energy-change (2. order) :-0.1910490E-02 (-0.7123057E-04)
number of electron 962.0000049 magnetization
augmentation part -3.8613243 magnetization
Broyden mixing:
rms(total) = 0.65151E-02 rms(broyden)= 0.65135E-02
rms(prec ) = 0.71350E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5090
4.4368 2.7111 2.2849 1.5098 1.1621 1.1621 0.8834 0.8834 1.1439 1.1439
0.8685 0.8685 0.5580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 441.19771710
Ewald energy TEWEN = 22372.82558318
-Hartree energ DENC = -58150.02561653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.23699713
PAW double counting = 88232.69850810 -85771.47338519
entropy T*S EENTRO = 0.06365508
eigenvalues EBANDS = -4985.06417055
atomic energy EATOM = 36135.93860358
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1448.60210809 eV
energy without entropy = -1448.66576318 energy(sigma->0) = -1448.62332645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1500091E-02 (-0.4571981E-04)
number of electron 962.0000049 magnetization
augmentation part -3.8582250 magnetization
Broyden mixing:
rms(total) = 0.41343E-02 rms(broyden)= 0.41309E-02
rms(prec ) = 0.46664E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5543
5.2364 2.7197 2.4301 1.5796 1.5796 0.9077 0.9077 1.0212 1.0212 0.8726
0.8726 0.9673 0.9402 0.7041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 441.19771710
Ewald energy TEWEN = 22372.82558318
-Hartree energ DENC = -58151.08088961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.21588587
PAW double counting = 88211.16144849 -85749.93579095
entropy T*S EENTRO = 0.06369051
eigenvalues EBANDS = -4983.98985636
atomic energy EATOM = 36135.93860358
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1448.60360818 eV
energy without entropy = -1448.66729869 energy(sigma->0) = -1448.62483835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1096372E-02 (-0.1432499E-04)
number of electron 962.0000049 magnetization
augmentation part -3.8575234 magnetization
Broyden mixing:
rms(total) = 0.23466E-02 rms(broyden)= 0.23454E-02
rms(prec ) = 0.27689E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5734
5.7381 2.8642 2.4664 1.7365 1.7365 1.0368 1.0368 0.8786 0.8786 0.9912
0.9912 0.9520 0.8037 0.8037 0.6863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 441.19771710
Ewald energy TEWEN = 22372.82558318
-Hartree energ DENC = -58152.44038245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.21180792
PAW double counting = 88199.08650298 -85737.85804609
entropy T*S EENTRO = 0.06372375
eigenvalues EBANDS = -4982.63021453
atomic energy EATOM = 36135.93860358
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1448.60470456 eV
energy without entropy = -1448.66842830 energy(sigma->0) = -1448.62594580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2928
total energy-change (2. order) :-0.7698245E-03 (-0.1918801E-04)
number of electron 962.0000049 magnetization
augmentation part -3.8566636 magnetization
Broyden mixing:
rms(total) = 0.21868E-02 rms(broyden)= 0.21842E-02
rms(prec ) = 0.24559E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5819
6.0354 2.9982 2.4937 1.7923 1.7923 1.1572 1.1572 0.8539 0.8539 0.8776
0.8776 0.9801 0.9801 0.8746 0.8746 0.7123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 441.19771710
Ewald energy TEWEN = 22372.82558318
-Hartree energ DENC = -58153.01643448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.19808778
PAW double counting = 88190.48498800 -85729.25229738
entropy T*S EENTRO = 0.06372672
eigenvalues EBANDS = -4982.04544887
atomic energy EATOM = 36135.93860358
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1448.60547438 eV
energy without entropy = -1448.66920109 energy(sigma->0) = -1448.62671662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2728
total energy-change (2. order) :-0.4955457E-03 (-0.4986570E-05)
number of electron 962.0000049 magnetization
augmentation part -3.8564027 magnetization
Broyden mixing:
rms(total) = 0.18431E-02 rms(broyden)= 0.18426E-02
rms(prec ) = 0.20287E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6258
6.7378 3.1482 2.4064 2.2415 1.7459 0.9126 0.9126 1.2182 1.2182 0.8796
0.8796 0.9808 0.9808 0.8938 0.8861 0.8861 0.7109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 441.19771710
Ewald energy TEWEN = 22372.82558318
-Hartree energ DENC = -58153.38241988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.19303621
PAW double counting = 88186.89880713 -85725.66484555
entropy T*S EENTRO = 0.06372726
eigenvalues EBANDS = -4981.67617895
atomic energy EATOM = 36135.93860358
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1448.60596993 eV
energy without entropy = -1448.66969718 energy(sigma->0) = -1448.62721234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2704
total energy-change (2. order) :-0.3910427E-03 (-0.5816587E-05)
number of electron 962.0000049 magnetization
augmentation part -3.8559674 magnetization
Broyden mixing:
rms(total) = 0.14265E-02 rms(broyden)= 0.14255E-02
rms(prec ) = 0.15388E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6287
6.9333 3.4343 2.4829 2.0796 2.0796 1.2957 1.2957 0.8776 0.8776 0.9644
0.9644 0.8874 0.8874 0.9119 0.9119 0.8653 0.8653 0.7016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 441.19771710
Ewald energy TEWEN = 22372.82558318
-Hartree energ DENC = -58153.64853815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.18454661
PAW double counting = 88183.08885584 -85721.85080395
entropy T*S EENTRO = 0.06370763
eigenvalues EBANDS = -4981.40603280
atomic energy EATOM = 36135.93860358
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1448.60636097 eV
energy without entropy = -1448.67006859 energy(sigma->0) = -1448.62759684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2038331E-03 (-0.2211325E-05)
number of electron 962.0000049 magnetization
augmentation part -3.8561055 magnetization
Broyden mixing:
rms(total) = 0.10811E-02 rms(broyden)= 0.10808E-02
rms(prec ) = 0.11516E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6426
7.1801 3.6600 2.4593 2.4593 1.7369 1.7369 0.9051 0.9051 1.0353 1.0353
0.8798 0.8798 1.0213 1.0213 1.0271 0.8777 0.8465 0.8465 0.6964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 441.19771710
Ewald energy TEWEN = 22372.82558318
-Hartree energ DENC = -58153.81433066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.18676070
PAW double counting = 88187.06787073 -85725.83023913
entropy T*S EENTRO = 0.06370029
eigenvalues EBANDS = -4981.24223059
atomic energy EATOM = 36135.93860358
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1448.60656480 eV
energy without entropy = -1448.67026509 energy(sigma->0) = -1448.62779823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1157345E-03 (-0.1557332E-05)
number of electron 962.0000049 magnetization
augmentation part -3.8566553 magnetization
Broyden mixing:
rms(total) = 0.66126E-03 rms(broyden)= 0.66088E-03
rms(prec ) = 0.71177E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6417
7.3289 3.8861 2.6063 2.2402 2.0223 1.6341 0.8998 0.8998 1.2044 1.2044
0.9053 0.9053 0.8837 0.8837 0.9528 0.9528 0.9939 0.8613 0.8613 0.7075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 441.19771710
Ewald energy TEWEN = 22372.82558318
-Hartree energ DENC = -58153.96259199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.18883613
PAW double counting = 88190.95818681 -85729.72004914
entropy T*S EENTRO = 0.06368262
eigenvalues EBANDS = -4981.09664883
atomic energy EATOM = 36135.93860358
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1448.60668054 eV
energy without entropy = -1448.67036315 energy(sigma->0) = -1448.62790807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.5709045E-04 (-0.6696418E-06)
number of electron 962.0000049 magnetization
augmentation part -3.8567377 magnetization
Broyden mixing:
rms(total) = 0.45324E-03 rms(broyden)= 0.45304E-03
rms(prec ) = 0.48838E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6997
7.6593 4.5358 2.7625 2.3621 1.9540 1.9540 1.3733 1.3733 0.9132 0.9132
1.0248 1.0248 0.8790 0.8790 0.9503 0.9503 0.8960 0.8960 0.8741 0.8150
0.7033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 441.19771710
Ewald energy TEWEN = 22372.82558318
-Hartree energ DENC = -58154.05417810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.19097419
PAW double counting = 88193.62448766 -85732.38687805
entropy T*S EENTRO = 0.06367638
eigenvalues EBANDS = -4981.00672357
atomic energy EATOM = 36135.93860358
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1448.60673763 eV
energy without entropy = -1448.67041401 energy(sigma->0) = -1448.62796309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.4672918E-04 (-0.6008198E-06)
number of electron 962.0000049 magnetization
augmentation part -3.8569819 magnetization
Broyden mixing:
rms(total) = 0.29014E-03 rms(broyden)= 0.28994E-03
rms(prec ) = 0.30705E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7165
7.8802 4.8065 2.9739 2.4667 2.0934 2.0934 1.3157 1.3157 0.9209 0.9209
1.0519 1.0519 0.9635 0.9635 0.8833 0.8833 0.9282 0.9282 0.8701 0.8701
0.8758 0.7051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 441.19771710
Ewald energy TEWEN = 22372.82558318
-Hartree energ DENC = -58154.14446375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.19313550
PAW double counting = 88195.28854224 -85734.05170551
entropy T*S EENTRO = 0.06366853
eigenvalues EBANDS = -4980.91786523
atomic energy EATOM = 36135.93860358
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1448.60678436 eV
energy without entropy = -1448.67045288 energy(sigma->0) = -1448.62800720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.1350900E-04 (-0.2619272E-06)
number of electron 962.0000049 magnetization
augmentation part -3.8570407 magnetization
Broyden mixing:
rms(total) = 0.23443E-03 rms(broyden)= 0.23432E-03
rms(prec ) = 0.24537E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7212
8.0671 5.2774 3.0392 2.4899 2.0659 2.0659 1.2240 1.2240 1.3088 1.3088
0.9187 0.9187 1.0036 1.0036 0.8825 0.8825 0.9204 0.9204 0.9088 0.8683
0.8683 0.7104 0.7104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 441.19771710
Ewald energy TEWEN = 22372.82558318
-Hartree energ DENC = -58154.16358906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.19339259
PAW double counting = 88194.67260808 -85733.43587127
entropy T*S EENTRO = 0.06366544
eigenvalues EBANDS = -4980.89890750
atomic energy EATOM = 36135.93860358
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1448.60679786 eV
energy without entropy = -1448.67046330 energy(sigma->0) = -1448.62801968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.6058501E-05 (-0.1071386E-06)
number of electron 962.0000049 magnetization
augmentation part -3.8570407 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 441.19771710
Ewald energy TEWEN = 22372.82558318
-Hartree energ DENC = -58154.16723931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.19343439
PAW double counting = 88194.48946198 -85733.25282515
entropy T*S EENTRO = 0.06366513
eigenvalues EBANDS = -4980.89520482
atomic energy EATOM = 36135.93860358
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1448.60680392 eV
energy without entropy = -1448.67046906 energy(sigma->0) = -1448.62802563
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
1 -88.3095 2 -88.2916 3 -88.3106 4 -88.2890 5 -88.1593
6 -88.3341 7 -88.1419 8 -88.3328 9 -88.1816 10 -88.0957
11 -88.1825 12 -88.0892 13 -88.2561 14 -88.3073 15 -88.2558
16 -88.3064 17 -88.3113 18 -88.2948 19 -88.3104 20 -88.2954
21 -88.1153 22 -88.3462 23 -88.0880 24 -88.3433 25 -88.1863
26 -88.0817 27 -88.1846 28 -88.0843 29 -88.2547 30 -88.3095
31 -88.2512 32 -88.3083 33 -88.3096 34 -88.2934 35 -88.3082
36 -88.2938 37 -88.1250 38 -88.3436 39 -88.1055 40 -88.3439
41 -88.1833 42 -88.0675 43 -88.1805 44 -88.0745 45 -88.2504
46 -88.3080 47 -88.2499 48 -88.3087 49 -88.3107 50 -88.2941
51 -88.3097 52 -88.2944 53 -88.1669 54 -88.3349 55 -88.1400
56 -88.3347 57 -88.1821 58 -88.0985 59 -88.1825 60 -88.0950
61 -88.2589 62 -88.3079 63 -88.2524 64 -88.3077 65 -88.3103
66 -88.2931 67 -88.3065 68 -88.2935 69 -88.0857 70 -88.3455
71 -87.9783 72 -88.3442 73 -88.1858 74 -88.0764 75 -88.1847
76 -88.0785 77 -88.2502 78 -88.3089 79 -88.2345 80 -88.3078
81 -88.3093 82 -88.2927 83 -88.3105 84 -88.2864 85 -88.1375
86 -88.3427 87 -88.1211 88 -88.3480 89 -88.1829 90 -88.0668
91 -88.1816 92 -88.0414 93 -88.2488 94 -88.3076 95 -88.2566
96 -88.3070 97 -88.3110 98 -88.2953 99 -88.3096 100 -88.2924
101 -88.1597 102 -88.3353 103 -88.1349 104 -88.3341 105 -88.1823
106 -88.0965 107 -88.1826 108 -88.0918 109 -88.2594 110 -88.3080
111 -88.2528 112 -88.3072 113 -88.3073 114 -88.2878 115 -88.3089
116 -88.2937 117 -87.9908 118 -88.3477 119 -88.0340 120 -88.3442
121 -88.1856 122 -88.0515 123 -88.1858 124 -88.0775 125 -88.2383
126 -88.3075 127 -88.2443 128 -88.3077 129 -88.3105 130 -88.2944
131 -88.3097 132 -88.2909 133 -88.1472 134 -88.3477 135 -88.1111
136 -88.3496 137 -88.1847 138 -88.0738 139 -88.1812 140 -88.0595
141 -88.2538 142 -88.3088 143 -88.2539 144 -88.3085 145 -88.5617
146 -88.1872 147 -74.0876 148 -74.4158 149 -74.0720 150 -74.4287
151 -74.0538 152 -74.4403 153 -74.0026 154 -74.4457 155 -74.0130
156 -74.4273 157 -73.9918 158 -74.4517 159 -74.1114 160 -74.4180
161 -74.0616 162 -74.4337 163 -74.0546 164 -74.4390 165 -73.8438
166 -74.4487 167 -74.0553 168 -74.4267 169 -74.0270 170 -74.4668
171 -74.0923 172 -74.4183 173 -74.0521 174 -74.4320 175 -73.6933
176 -74.4478 177 -73.8916 178 -74.4478 179 -74.0985 180 -74.4394
181 -74.0054 182 -74.4695 183 -73.2682 184 -73.1366 185 -73.5983
186 -73.8093 187 -73.7308 188 -73.5012 189 -37.6390 190 -38.5591
191 -38.2707 192 -38.5708 193 -37.5548 194 -38.5888 195 -38.2008
196 -38.5925 197 -37.5406 198 -38.5704 199 -38.1715 200 -38.6001
201 -37.6663 202 -38.5622 203 -38.2966 204 -38.5773 205 -37.7388
206 -38.5910 207 -38.0761 208 -38.5965 209 -37.5864 210 -38.5744
211 -38.2196 212 -38.6235 213 -37.6507 214 -38.5617 215 -38.2532
216 -38.5735 217 -37.1362 218 -38.6016 219 -38.0119 220 -38.5941
221 -37.6607 222 -38.5889 223 -38.2266 224 -38.6197 225 -35.2410
226 -35.4126 227 -35.6519 228 -35.7296 229 -36.8369 230 -36.1769
231 -36.0877 232 -35.2624 233 -35.0517 234 -34.9946 235 -35.0892
236 -34.9468 237 -35.1388 238 -35.0854 239 -35.3556 240 -35.4022
241 -35.1626 242 -35.2919 243 -35.5271 244 -35.2008 245 -35.4427
246 -35.5643 247 -35.4746 248 -35.5910 249 -36.8647 250 -36.0284
251 -36.1491 252 -35.3580 253 -35.1916 254 -35.1460 255 -35.8562
256 -35.8509 257 -35.8460 258 -35.4897 259 -52.3845 260 -52.0703
261 -52.8692 262 -51.6129 263 -52.9223 264 -51.5958 265 -52.7059
266 -51.5687 267 -52.9583 268 -51.6001 269 -53.0291 270 -51.4254
271 -53.0921 272 -51.7533
E-fermi : 1.3602 XC(G=0): -6.7155 alpha+bet : -7.1565
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
19.010 26.525 -0.000 -0.000 0.000 -0.000 -0.001 0.000
26.525 37.017 -0.000 -0.000 0.000 -0.000 -0.001 0.000
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total augmentation occupancy for first ion, spin component: 1
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-2.057 0.883 0.004 0.002 -0.001 -0.000 -0.001 0.000
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0.002 -0.001 0.000 -0.647 -0.001 -0.000 0.153 0.000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 441.19772 441.19772 441.19772
Ewald 37968.52061-42679.32096 27083.23332 -396.01964 92.15106 171.27067
Hartree 47670.82266-30075.21346 40558.53940 268.04550 376.88917 209.62427
E(xc) -3527.97517 -3532.44145 -3544.79424 -2.77006 -1.48472 -0.58432
Local -97221.71589 60939.20339-79930.99246 -117.16179 -510.89205 -389.99006
n-local 4302.19814 4331.58856 4274.93773 -12.86857 -1.90735 0.46672
augment -591.56264 -572.75671 -539.29738 15.50549 3.09258 0.38251
Kinetic 11086.15976 10916.45957 11682.46566 249.52556 43.40182 -2.47460
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 127.6451916 -231.2833494 25.2897489 4.2564873 1.2504992 -11.3048008
in kB 35.2683018 -63.9034724 6.9875448 1.1760653 0.3455123 -3.1235107
external PRESSURE = -7.2158752 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5798.70
direct lattice vectors reciprocal lattice vectors
11.600790000 0.000000000 0.000000000 0.086201026 0.000000000 0.000000000
0.000000000 30.467720000 0.000000000 0.000000000 0.032821622 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
11.600790000 30.467720000 16.406010000 0.086201026 0.032821622 0.060953273
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.685E+02 -.559E+02 -.921E+01 -.721E+02 0.521E+02 0.107E+02 0.415E+01 0.382E+01 -.113E+01 -.797E-06 -.922E-05 -.199E-04
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0.810E+02 -.308E+03 0.156E+03 -.838E+02 0.306E+03 -.160E+03 0.756E+01 0.298E+01 0.112E+01 0.313E-04 0.901E-04 -.560E-04
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-----------------------------------------------------------------------------------------------
-.815E+02 -.118E+03 0.763E+02 -.817E-13 0.114E-10 0.256E-12 0.813E+02 0.118E+03 -.763E+02 -.482E-03 0.213E-03 0.235E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.60079 10.26713 2.41792 0.002360 -0.005014 0.064854
10.60079 12.20059 1.05075 0.006807 0.017066 -0.087810
0.93346 10.26713 3.78509 -0.013002 -0.004683 -0.059606
0.93346 12.20059 16.08959 -0.007468 0.023250 0.087426
10.60079 18.00099 2.41792 -0.194055 1.975499 1.922065
10.60079 4.46673 1.05075 0.118851 -2.409533 -0.348206
0.93346 18.00099 3.78509 0.063625 1.892198 -1.972783
0.93346 4.46673 16.08959 0.104404 -2.389443 0.333837
10.60079 6.40020 2.41792 0.040555 -0.121361 0.294569
10.60079 16.06752 1.05075 -0.000785 0.177397 -0.578961
0.93346 6.40020 3.78509 0.024639 -0.114629 -0.297278
0.93346 16.06752 16.08959 -0.026238 0.179477 0.565859
10.60079 14.13406 2.41792 -0.009370 0.117422 0.222212
10.60079 8.33366 1.05075 0.007963 -0.073467 -0.137902
0.93346 14.13406 3.78509 -0.013931 0.131097 -0.219073
0.93346 8.33366 16.08959 -0.000522 -0.076152 0.131213
10.60079 10.26713 7.88659 -0.011068 -0.005650 0.063394
10.60079 12.20059 6.51942 0.002598 0.024219 -0.082720
0.93346 10.26713 9.25376 -0.000775 -0.008426 -0.064753
0.93346 12.20059 5.15225 0.003603 0.018510 0.075531
10.60079 18.00099 7.88659 -0.206174 1.955068 1.967147
10.60079 4.46673 6.51942 0.115547 -2.393359 -0.346395
0.93346 18.00099 9.25376 0.088397 1.912758 -2.005593
0.93346 4.46673 5.15225 0.112151 -2.381002 0.332352
10.60079 6.40020 7.88659 0.030798 -0.117486 0.286627
10.60079 16.06752 6.51942 0.002978 0.193423 -0.582489
0.93346 6.40020 9.25376 0.036859 -0.119319 -0.294823
0.93346 16.06752 5.15225 -0.018141 0.161841 0.571171
10.60079 14.13406 7.88659 -0.017948 0.123160 0.222254
10.60079 8.33366 6.51942 0.004356 -0.070217 -0.136629
0.93346 14.13406 9.25376 -0.001128 0.125088 -0.221070
0.93346 8.33366 5.15225 0.009272 -0.074080 0.131622
10.60079 10.26713 13.35526 0.002330 -0.007083 0.058874
10.60079 12.20059 11.98809 -0.004975 0.022659 -0.072602
0.93346 10.26713 14.72243 0.005218 -0.005816 -0.053838
0.93346 12.20059 10.62092 0.001590 0.022380 0.078477
10.60079 18.00099 13.35526 -0.186482 2.021122 1.919849
10.60079 4.46673 11.98809 0.111891 -2.406373 -0.346469
0.93346 18.00099 14.72243 0.073536 1.958617 -1.974018
0.93346 4.46673 10.62092 0.109516 -2.375439 0.339315
10.60079 6.40020 13.35526 0.043436 -0.116766 0.290991
10.60079 16.06752 11.98809 -0.012005 0.164185 -0.574125
0.93346 6.40020 14.72243 0.037956 -0.120708 -0.285663
0.93346 16.06752 10.62092 -0.024898 0.188559 0.579282
10.60079 14.13406 13.35526 -0.003714 0.130884 0.218273
10.60079 8.33366 11.98809 -0.000788 -0.077553 -0.137505
0.93346 14.13406 14.72243 0.005919 0.112973 -0.206119
0.93346 8.33366 10.62092 0.005936 -0.070142 0.133096
2.86693 10.26713 2.41792 0.004333 -0.005282 0.065816
2.86693 12.20059 1.05075 0.000653 0.018777 -0.089002
4.80039 10.26713 3.78509 -0.012886 -0.004890 -0.058310
4.80039 12.20059 16.08959 -0.005774 0.024428 0.088772
2.86693 18.00099 2.41792 -0.185252 1.955879 1.925689
2.86693 4.46673 1.05075 0.117655 -2.408152 -0.349106
4.80039 18.00099 3.78509 0.071312 1.907451 -1.951903
4.80039 4.46673 16.08959 0.104223 -2.386161 0.336101
2.86693 6.40020 2.41792 0.041137 -0.121209 0.295130
2.86693 16.06752 1.05075 -0.005495 0.176981 -0.581675
4.80039 6.40020 3.78509 0.025011 -0.114737 -0.297041
4.80039 16.06752 16.08959 -0.024150 0.179100 0.571746
2.86693 14.13406 2.41792 -0.003681 0.119795 0.225178
2.86693 8.33366 1.05075 0.007182 -0.073573 -0.138557
4.80039 14.13406 3.78509 -0.015318 0.131354 -0.215136
4.80039 8.33366 16.08959 0.000186 -0.076272 0.132724
2.86693 10.26713 7.88659 -0.010449 -0.005647 0.062642
2.86693 12.20059 6.51942 0.001106 0.025421 -0.081509
4.80039 10.26713 9.25376 0.000098 -0.010059 -0.058277
4.80039 12.20059 5.15225 0.004030 0.018644 0.074659
2.86693 18.00099 7.88659 -0.178809 1.885833 1.974791
2.86693 4.46673 6.51942 0.115313 -2.394142 -0.345734
4.80039 18.00099 9.25376 0.068992 1.995793 -1.924793
4.80039 4.46673 5.15225 0.111285 -2.378391 0.333045
2.86693 6.40020 7.88659 0.030343 -0.117586 0.286315
2.86693 16.06752 6.51942 -0.010880 0.209300 -0.578817
4.80039 6.40020 9.25376 0.037472 -0.121026 -0.294314
4.80039 16.06752 5.15225 -0.015742 0.163806 0.569630
2.86693 14.13406 7.88659 -0.013952 0.123665 0.219293
2.86693 8.33366 6.51942 0.004726 -0.070257 -0.136092
4.80039 14.13406 9.25376 0.000956 0.123518 -0.195773
4.80039 8.33366 5.15225 0.009381 -0.074040 0.131573
2.86693 10.26713 13.35526 -0.000125 -0.006708 0.058577
2.86693 12.20059 11.98809 -0.001271 0.022421 -0.072928
4.80039 10.26713 14.72243 0.004671 -0.006534 -0.055945
4.80039 12.20059 10.62092 -0.000339 0.021965 0.065830
2.86693 18.00099 13.35526 -0.190444 1.982703 1.918865
2.86693 4.46673 11.98809 0.110259 -2.406196 -0.345980
4.80039 18.00099 14.72243 0.075851 1.931499 -1.980157
4.80039 4.46673 10.62092 0.107055 -2.362692 0.342716
2.86693 6.40020 13.35526 0.043880 -0.116929 0.290851
2.86693 16.06752 11.98809 0.012923 0.161439 -0.578183
4.80039 6.40020 14.72243 0.036964 -0.120141 -0.286665
4.80039 16.06752 10.62092 -0.035138 0.201020 0.537581
2.86693 14.13406 13.35526 -0.020518 0.130055 0.220458
2.86693 8.33366 11.98809 0.000675 -0.077620 -0.137491
4.80039 14.13406 14.72243 0.002653 0.121209 -0.213199
4.80039 8.33366 10.62092 0.005510 -0.070870 0.130337
6.73386 10.26713 2.41792 0.003186 -0.005686 0.065928
6.73386 12.20059 1.05075 0.004733 0.019264 -0.087604
8.66732 10.26713 3.78509 -0.010728 -0.004878 -0.058748
8.66732 12.20059 16.08959 -0.004023 0.023853 0.088141
6.73386 18.00099 2.41792 -0.189386 1.971406 1.922967
6.73386 4.46673 1.05075 0.118377 -2.408218 -0.349335
8.66732 18.00099 3.78509 0.064265 1.906014 -1.963145
8.66732 4.46673 16.08959 0.104766 -2.387082 0.335471
6.73386 6.40020 2.41792 0.040575 -0.120935 0.295137
6.73386 16.06752 1.05075 -0.001994 0.177490 -0.579850
8.66732 6.40020 3.78509 0.025261 -0.114537 -0.297038
8.66732 16.06752 16.08959 -0.029136 0.180808 0.569069
6.73386 14.13406 2.41792 -0.008305 0.122548 0.225220
6.73386 8.33366 1.05075 0.007804 -0.073425 -0.138558
8.66732 14.13406 3.78509 -0.001286 0.134035 -0.216176
8.66732 8.33366 16.08959 -0.000186 -0.076260 0.132172
6.73386 10.26713 7.88659 -0.011522 -0.006749 0.057627
6.73386 12.20059 6.51942 0.003195 0.025155 -0.071878
8.66732 10.26713 9.25376 -0.001963 -0.009388 -0.062466
8.66732 12.20059 5.15225 0.000060 0.018783 0.074655
6.73386 18.00099 7.88659 -0.238494 2.197327 1.969316
6.73386 4.46673 6.51942 0.114981 -2.385969 -0.347477
8.66732 18.00099 9.25376 0.044649 1.991783 -1.982150
8.66732 4.46673 5.15225 0.112015 -2.379452 0.332794
6.73386 6.40020 7.88659 0.029948 -0.118603 0.285443
6.73386 16.06752 6.51942 0.001551 0.209620 -0.551103
8.66732 6.40020 9.25376 0.035803 -0.120268 -0.295635
8.66732 16.06752 5.15225 -0.033461 0.161902 0.567245
6.73386 14.13406 7.88659 -0.019497 0.123669 0.200103
6.73386 8.33366 6.51942 0.005137 -0.070781 -0.133981
8.66732 14.13406 9.25376 -0.007543 0.124802 -0.210880
8.66732 8.33366 5.15225 0.007577 -0.073932 0.131594
6.73386 10.26713 13.35526 0.002212 -0.006813 0.060430
6.73386 12.20059 11.98809 -0.005417 0.022894 -0.076230
8.66732 10.26713 14.72243 0.004547 -0.006252 -0.054981
8.66732 12.20059 10.62092 0.004042 0.022749 0.073544
6.73386 18.00099 13.35526 -0.182387 1.931989 1.929035
6.73386 4.46673 11.98809 0.109517 -2.397052 -0.350601
8.66732 18.00099 14.72243 0.075805 1.948441 -1.975864
8.66732 4.46673 10.62092 0.108955 -2.361396 0.344339
6.73386 6.40020 13.35526 0.044297 -0.116766 0.292426
6.73386 16.06752 11.98809 -0.013332 0.170297 -0.586541
8.66732 6.40020 14.72243 0.037864 -0.120344 -0.286273
8.66732 16.06752 10.62092 -0.005997 0.190387 0.562923
6.73386 14.13406 13.35526 -0.004341 0.131772 0.221257
6.73386 8.33366 11.98809 -0.001003 -0.077539 -0.139196
8.66732 14.13406 14.72243 0.003724 0.118800 -0.209647
8.66732 8.33366 10.62092 0.006638 -0.070344 0.132646
6.28344 22.98685 7.13276 0.197458 -1.926068 -1.357545
7.92295 25.03362 10.91553 1.061991 0.458627 2.713327
10.60079 19.83421 2.57571 0.442493 -2.149664 -3.710907
10.60079 2.68735 1.51916 -1.044618 2.977803 -0.072070
0.93346 19.83421 3.62730 3.004222 -3.040691 3.848519
0.93346 2.68735 15.62118 -1.052941 2.974736 0.141961
10.60079 19.83421 8.04438 0.490017 -2.195016 -3.723002
10.60079 2.68735 6.98783 -1.044283 2.955549 -0.065786
0.93346 19.83421 9.09597 2.977162 -3.067293 3.825080
0.93346 2.68735 4.68384 -1.051081 2.958911 0.145918
10.60079 19.83421 13.51305 0.433252 -2.255953 -3.707152
10.60079 2.68735 12.45650 -1.047830 2.973172 -0.077650
0.93346 19.83421 14.56464 3.014097 -3.130102 3.836775
0.93346 2.68735 10.15251 -1.051722 2.951705 0.138062
2.86693 19.83421 2.57571 0.424569 -2.116321 -3.717332
2.86693 2.68735 1.51916 -1.043424 2.976711 -0.071747
4.80039 19.83421 3.62730 2.976206 -3.025306 3.812116
4.80039 2.68735 15.62118 -1.052133 2.969349 0.139259
2.86693 19.83421 8.04438 0.281592 -2.758725 -3.635166
2.86693 2.68735 6.98783 -1.041408 2.956876 -0.066752
4.80039 19.83421 9.09597 2.937459 -3.577248 4.144437
4.80039 2.68735 4.68384 -1.049880 2.957044 0.146160
2.86693 19.83421 13.51305 0.447873 -2.177050 -3.728169
2.86693 2.68735 12.45650 -1.043633 2.974077 -0.077013
4.80039 19.83421 14.56464 3.004398 -3.084336 3.832738
4.80039 2.68735 10.15251 -1.046280 2.933360 0.135139
6.73386 19.83421 2.57571 0.430665 -2.148487 -3.724283
6.73386 2.68735 1.51916 -1.044271 2.977118 -0.071922
8.66732 19.83421 3.62730 2.995658 -3.064485 3.811523
8.66732 2.68735 15.62118 -1.054146 2.971468 0.139255
6.73386 19.83421 8.04438 0.235429 -3.465653 -3.236444
6.73386 2.68735 6.98783 -1.040753 2.944186 -0.061437
8.66732 19.83421 9.09597 3.115606 -3.292643 3.936217
8.66732 2.68735 4.68384 -1.051708 2.957431 0.146891
6.73386 19.83421 13.51305 0.417231 -2.188815 -3.727330
6.73386 2.68735 12.45650 -1.043068 2.959506 -0.076702
8.66732 19.83421 14.56464 2.976122 -3.123458 3.836679
8.66732 2.68735 10.15251 -1.051594 2.932020 0.133383
9.48027 26.11692 10.87788 -2.498597 -0.921735 -0.673449
8.26322 23.79975 12.24250 -1.476805 1.803357 -1.558660
6.31250 25.92483 11.40601 2.603125 0.561063 -1.716071
6.36720 23.88230 5.44152 -2.477766 -1.608162 1.653137
4.81159 21.81319 7.33095 1.594994 2.609264 -0.496918
7.77557 21.89922 7.30527 -1.462185 2.630897 -1.621650
9.69998 20.23369 2.57277 -0.316644 -0.368072 0.116798
11.50516 2.36962 1.57111 0.898150 -0.333560 0.059400
0.03265 20.07335 3.56939 -2.961483 0.962763 -0.195563
1.83783 2.38522 15.50996 0.893412 -0.337681 -0.126085
9.69998 20.23369 8.04144 -0.446485 -0.373599 0.184830
11.50516 2.36962 7.03978 0.898648 -0.324896 0.060562
0.03265 20.07335 9.03806 -2.956930 0.964735 -0.144099
1.83783 2.38522 4.57262 0.891353 -0.330181 -0.127406
9.69998 20.23369 13.51011 -0.296283 -0.308078 0.103758
11.50516 2.36962 12.50845 0.899678 -0.333737 0.066978
0.03265 20.07335 14.50673 -2.967617 0.998753 -0.180772
1.83783 2.38522 10.04129 0.890115 -0.329125 -0.121888
1.96612 20.23369 2.57277 -0.323985 -0.377645 0.117030
3.77130 2.36962 1.57111 0.898237 -0.332204 0.059710
3.89958 20.07335 3.56939 -2.940666 0.913444 -0.206596
5.70476 2.38522 15.50996 0.894134 -0.335189 -0.123826
1.96612 20.23369 8.04144 -0.412910 -0.618321 0.250029
3.77130 2.36962 7.03978 0.896292 -0.322185 0.059337
3.89958 20.07335 9.03806 -2.829950 1.016080 -0.164183
5.70476 2.38522 4.57262 0.891692 -0.328701 -0.128838
1.96612 20.23369 13.51011 -0.334456 -0.346271 0.130418
3.77130 2.36962 12.50845 0.896688 -0.329766 0.067969
3.89958 20.07335 14.50673 -2.963063 0.975168 -0.174633
5.70476 2.38522 10.04129 0.890485 -0.314939 -0.121767
5.83305 20.23369 2.57277 -0.312329 -0.376981 0.126001
7.63823 2.36962 1.57111 0.898730 -0.333101 0.059786
7.76651 20.07335 3.56939 -2.961365 0.961444 -0.180557
9.57169 2.38522 15.50996 0.895051 -0.337643 -0.124723
5.83305 20.23369 8.04144 -0.526946 -0.109710 -0.128681
7.63823 2.36962 7.03978 0.898378 -0.317274 0.056000
7.76651 20.07335 9.03806 -3.008094 1.002934 -0.326983
9.57169 2.38522 4.57262 0.892250 -0.330371 -0.128492
5.83305 20.23369 13.51011 -0.345310 -0.403816 0.144940
7.63823 2.36962 12.50845 0.899853 -0.322989 0.069380
7.76651 20.07335 14.50673 -2.919993 0.956198 -0.141895
9.57169 2.38522 10.04129 0.894967 -0.320423 -0.120632
10.28675 27.93135 10.11853 0.660611 -0.391393 0.182172
9.41028 26.94859 8.91785 0.189298 -0.223468 -0.515399
8.12870 28.93186 9.60211 -0.264809 0.535814 -0.305713
8.18379 28.35345 11.29080 0.649970 0.219621 0.034155
7.36211 27.41211 10.04282 2.598257 -0.065206 -1.906579
6.87616 27.97156 11.13005 -2.691378 -0.251767 1.385254
6.12338 27.21289 9.69036 -0.933375 -0.208960 -0.137000
4.59178 28.83762 10.77931 -0.014627 0.235275 -0.115980
4.71307 27.93395 12.30889 -0.074942 0.042377 0.277927
3.94898 27.18101 10.88995 -0.518960 -0.095175 -0.013224
7.23164 22.22082 13.21191 0.457775 -0.082341 0.126690
6.46141 23.81723 13.36247 -0.081203 0.281555 0.321449
5.19310 22.35511 11.80161 -0.385487 -0.122740 -0.012763
6.64931 22.16733 10.79558 -0.111762 -0.284575 -0.066564
5.87349 23.76107 10.94845 -0.387219 0.037512 0.141015
9.83107 21.90608 6.77919 0.023622 -0.346484 0.259007
8.71347 21.96139 5.39756 -0.098837 -0.306351 -0.295743
9.83143 24.15039 5.73537 0.259021 0.237462 -0.266770
9.19497 24.22050 7.38803 0.543347 0.183920 -0.178760
8.07881 24.28479 6.01071 0.121783 0.363553 -0.242490
2.68624 21.74390 7.48752 0.506979 -0.004827 0.347355
3.41342 23.30494 7.95118 0.006512 0.282097 0.491127
2.29386 23.41868 5.75350 -0.690793 0.200740 -0.083990
3.38129 22.13433 5.16186 -0.456166 -0.264929 -0.011256
4.01472 23.67656 5.68132 -1.841294 0.255139 2.115138
4.56792 22.91183 4.74132 2.049228 0.455190 -1.499166
4.39910 24.68273 5.04638 0.819049 0.719560 -0.609515
4.36680 24.18438 2.62014 -0.140683 0.001672 -0.052411
5.97233 23.42412 2.74734 0.230858 -0.242234 -0.232571
5.78715 25.16352 3.06614 0.160258 0.308878 -0.250841
6.29454 25.25316 8.20070 -0.209547 0.201604 -0.134252
5.53843 24.04927 9.28050 -0.379925 0.025578 -0.072583
8.52386 24.30726 8.62509 0.167107 0.091975 0.312259
7.83842 22.96537 9.54293 0.397592 -0.002078 0.131583
6.35613 24.23311 8.58660 0.985090 -0.499549 -0.625656
7.73085 24.02307 9.30452 -1.096585 1.027524 0.441452
9.41907 27.28951 9.95095 0.536401 -0.839827 1.080556
8.18347 28.05218 10.23630 4.886207 0.721152 -1.463097
6.10610 27.29180 10.78453 -5.705498 -1.496682 3.357339
4.73942 27.85043 11.22226 0.371376 -0.980671 -0.167443
6.99466 23.14783 12.68937 0.466762 0.579190 -1.381549
6.11326 22.83560 11.46969 0.415697 -0.332524 1.083155
8.89627 22.32802 6.40574 -1.048069 0.978521 0.676326
9.00693 23.85768 6.38403 0.511951 -0.883363 -0.190334
3.46580 22.47269 7.25253 0.688675 -0.578792 -0.199053
3.27390 22.96701 5.86322 -3.517940 -1.811909 3.010974
5.05353 23.88774 4.65711 4.825270 0.980307 -3.607394
5.31779 24.18556 3.16364 0.338584 0.126335 1.016720
-----------------------------------------------------------------------------------
total drift: -0.263826 -0.097738 0.081151
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1448.6068039229 eV
energy without entropy= -1448.6704690564 energy(sigma->0) = -1448.62802563
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 2512
total energy-change (2. order) : 0.6821909E+02 (-0.1018985E+04)
number of electron 962.0000853 magnetization
augmentation part -4.0803625 magnetization
free energy = -0.138038770669E+04 energy without entropy= -0.138044863827E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 3056
total energy-change (2. order) :-0.7814813E+02 (-0.9322819E+02)
number of electron 962.0000864 magnetization
augmentation part -2.9694660 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7145
0.7145
free energy = -0.145853584014E+04 energy without entropy= -0.145855617636E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 2952
total energy-change (2. order) : 0.7062413E+01 (-0.3990590E+01)
number of electron 962.0000866 magnetization
augmentation part -2.2356952 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9903
0.9903 0.9903
free energy = -0.145147342678E+04 energy without entropy= -0.145149541394E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 2896
total energy-change (2. order) : 0.3806746E+01 (-0.3999393E+01)
number of electron 962.0000842 magnetization
augmentation part -4.0225968 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9646
1.0872 1.0872 0.7193
free energy = -0.144766668099E+04 energy without entropy= -0.144769092940E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 3112
total energy-change (2. order) : 0.3469165E+00 (-0.2763580E+00)
number of electron 962.0000844 magnetization
augmentation part -4.1769159 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1313
1.8529 1.0374 0.8175 0.8175
free energy = -0.144731976450E+04 energy without entropy= -0.144734289977E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 3176
total energy-change (2. order) : 0.1824911E+00 (-0.1444954E+00)
number of electron 962.0000848 magnetization
augmentation part -3.9985983 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1681
2.0004 1.0571 0.9081 0.9375 0.9375
free energy = -0.144713727344E+04 energy without entropy= -0.144716032536E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 2928
total energy-change (2. order) : 0.6391013E-02 (-0.1063660E+00)
number of electron 962.0000850 magnetization
augmentation part -3.7138881 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
2.2973 1.1061 1.1061 0.9007 0.9007 0.8282
free energy = -0.144713088243E+04 energy without entropy= -0.144715374476E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) :-0.3271505E-02 (-0.1057193E-01)
number of electron 962.0000851 magnetization
augmentation part -3.6574412 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2103
2.4524 1.1971 1.1971 0.9519 0.9519 0.8609 0.8609
free energy = -0.144713415393E+04 energy without entropy= -0.144715713687E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 3024
total energy-change (2. order) : 0.7286162E-03 (-0.1836383E-02)
number of electron 962.0000851 magnetization
augmentation part -3.6374223 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2506
2.6093 1.2922 1.2922 1.1421 1.1421 0.8887 0.8887 0.7496
free energy = -0.144713342531E+04 energy without entropy= -0.144715647517E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 3128
total energy-change (2. order) : 0.6458031E-04 (-0.1180997E-02)
number of electron 962.0000851 magnetization
augmentation part -3.6607538 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2699
2.6328 1.5983 1.5983 1.0572 1.0572 0.8905 0.8905 0.7554 0.9493
free energy = -0.144713336073E+04 energy without entropy= -0.144715643938E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 3136
total energy-change (2. order) :-0.1140009E-02 (-0.2674299E-03)
number of electron 962.0000851 magnetization
augmentation part -3.6681724 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2917
2.7336 1.9572 1.1289 1.1289 0.8918 0.8918 1.2918 1.0581 1.0581 0.7771
free energy = -0.144713450074E+04 energy without entropy= -0.144715761330E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 2984
total energy-change (2. order) :-0.1866956E-02 (-0.1524212E-03)
number of electron 962.0000851 magnetization
augmentation part -3.6721007 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3217
3.0054 2.1783 1.3521 1.3521 1.0535 1.0535 0.9053 0.9053 1.0968 0.8810
0.7551
free energy = -0.144713636770E+04 energy without entropy= -0.144715949356E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 3136
total energy-change (2. order) :-0.1323433E-02 (-0.6286904E-04)
number of electron 962.0000851 magnetization
augmentation part -3.6715401 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3856
3.3246 2.4779 1.5390 1.5390 1.0752 1.0752 0.8989 0.8989 1.0644 1.0644
0.7923 0.8772
free energy = -0.144713769113E+04 energy without entropy= -0.144716082362E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) :-0.1430882E-02 (-0.7622804E-04)
number of electron 962.0000851 magnetization
augmentation part -3.6693144 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4163
3.8711 2.5557 1.6138 1.6138 1.0208 1.0208 1.1755 1.1755 0.8942 0.8942
0.9116 0.9116 0.7526
free energy = -0.144713912202E+04 energy without entropy= -0.144716225759E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 3040
total energy-change (2. order) :-0.4752445E-03 (-0.3534385E-04)
number of electron 962.0000851 magnetization
augmentation part -3.6674184 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3949
4.2528 2.5863 1.5823 1.5823 1.0382 1.0382 1.1644 1.1644 0.8923 0.8923
0.9610 0.9610 0.7584 0.6544
free energy = -0.144713959726E+04 energy without entropy= -0.144716273533E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 2960
total energy-change (2. order) :-0.1910342E-03 (-0.1089467E-04)
number of electron 962.0000851 magnetization
augmentation part -3.6675942 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4492
4.8385 2.6025 1.5422 1.5422 1.4356 1.4356 0.7633 0.9316 0.9316 1.0123
1.0123 0.8962 0.8962 0.9493 0.9493
free energy = -0.144713978829E+04 energy without entropy= -0.144716292688E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 2848
total energy-change (2. order) :-0.2755800E-03 (-0.5484328E-05)
number of electron 962.0000851 magnetization
augmentation part -3.6679128 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
5.3465 2.7215 2.0042 1.5618 1.5618 0.9455 0.9455 1.0124 1.0124 0.8957
0.8957 1.1660 0.9795 0.9795 0.7445 0.7888
free energy = -0.144714006387E+04 energy without entropy= -0.144716319925E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 2512
total energy-change (2. order) :-0.1376289E-03 (-0.2532118E-05)
number of electron 962.0000851 magnetization
augmentation part -3.6680139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4555
5.4819 2.7019 2.0518 1.5667 1.5667 1.0258 1.0258 1.0048 1.0048 0.8937
0.8937 1.1725 0.9456 0.9456 0.7696 0.8467 0.8467
free energy = -0.144714020150E+04 energy without entropy= -0.144716333568E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 2656
total energy-change (2. order) :-0.7166408E-04 (-0.3368751E-05)
number of electron 962.0000851 magnetization
augmentation part -3.6680779 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4908
5.6291 2.9790 2.3151 1.5238 1.5238 1.3335 1.3335 0.9630 0.9630 1.0045
1.0045 0.8947 0.8947 1.0337 0.9313 0.9313 0.8131 0.7627
free energy = -0.144714027317E+04 energy without entropy= -0.144716340684E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1003327E-03 (-0.8041868E-06)
number of electron 962.0000851 magnetization
augmentation part -3.6679866 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5140
5.9344 3.2906 2.5359 1.5114 1.5114 1.6077 0.9742 0.9742 1.3263 0.9959
0.9959 0.8931 0.8931 0.9576 0.9576 0.9396 0.9396 0.7636 0.7636
free energy = -0.144714037350E+04 energy without entropy= -0.144716350617E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 21) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.5035570E-04 (-0.7435295E-06)
number of electron 962.0000851 magnetization
augmentation part -3.6679560 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5095
6.0781 3.4560 2.6103 1.6112 1.4434 1.4434 1.4523 0.9516 0.9516 0.9915
0.9915 1.0662 1.0662 0.8948 0.8948 0.9598 0.9598 0.8043 0.8043 0.7589
free energy = -0.144714042386E+04 energy without entropy= -0.144716355620E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 22) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3269245E-04 (-0.2476570E-06)
number of electron 962.0000851 magnetization
augmentation part -3.6680510 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5782
6.4366 4.1349 2.6542 1.7802 1.7802 1.5866 1.5866 0.9714 0.9714 0.9755
0.9755 1.0605 1.0605 0.8941 0.8941 1.0135 1.0135 0.8906 0.8906 0.7630
0.8091
free energy = -0.144714045655E+04 energy without entropy= -0.144716358853E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 23) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2514445E-04 (-0.2123717E-06)
number of electron 962.0000851 magnetization
augmentation part -3.6681393 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5798
6.7646 4.3758 2.6801 1.8426 1.8426 1.5406 1.5406 0.9647 0.9647 1.0734
1.0734 0.9905 0.9905 0.8951 0.8951 1.0359 1.0359 0.9193 0.9193 0.7650
0.8058 0.8399
free energy = -0.144714048169E+04 energy without entropy= -0.144716361355E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 24) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.7357594E-05 (-0.9601903E-07)
number of electron 962.0000851 magnetization
augmentation part -3.6681393 magnetization
free energy = -0.144714048905E+04 energy without entropy= -0.144716362090E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
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11 -87.2544 12 -87.2355 13 -87.3302 14 -87.3360 15 -87.3143
16 -87.3340 17 -87.3370 18 -87.3318 19 -87.3330 20 -87.3274
21 -87.4020 22 -87.4527 23 -87.2332 24 -87.4525 25 -87.2576
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31 -87.3073 32 -87.3350 33 -87.3366 34 -87.3317 35 -87.3326
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271 -54.2175 272 -53.0806
E-fermi : 1.8922 XC(G=0): -6.7134 alpha+bet : -7.1565
k-point 1 : 0.0000 0.0000 0.0000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 441.19772 441.19772 441.19772
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Hartree 48824.15658-31702.28585 42682.53278 288.81857 472.09921 122.18702
E(xc) -3537.04530 -3540.20214 -3547.46522 -3.65540 -1.08951 -0.52173
Local -98929.68742 63376.08078-83935.85185 -273.83757 -683.37091 -180.60155
n-local 4415.08155 4413.15035 4277.30618 -22.03099 -2.48535 3.04630
augment -586.63292 -572.90285 -538.42704 16.81308 1.55576 -0.01679
Kinetic 11086.22409 10965.43787 11671.50593 270.99545 31.64328 -17.81511
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -33.8080856 20.4127909 24.3014046 47.5593328 -7.0856276 -29.0380825
in kB -9.3411570 5.6400438 6.7144658 13.1406196 -1.9577553 -8.0232075
external PRESSURE = 1.0044509 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5798.70
direct lattice vectors reciprocal lattice vectors
11.600790000 0.000000000 0.000000000 0.086201026 0.000000000 0.000000000
0.000000000 30.467720000 0.000000000 0.000000000 0.032821622 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
11.600790000 30.467720000 16.406010000 0.086201026 0.032821622 0.060953273
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.714E+02 -.402E+02 -.336E+02 -.760E+02 0.378E+02 0.351E+02 0.476E+01 0.230E+01 -.118E+01 -.422E-04 -.245E-04 0.542E-05
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0.547E+02 -.747E+02 -.417E+01 -.561E+02 0.779E+02 0.232E+01 0.132E+01 -.418E+01 0.248E+01 -.500E-04 0.515E-05 0.132E-04
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0.681E+02 -.538E+02 -.152E+02 -.716E+02 0.494E+02 0.175E+02 0.442E+01 0.355E+01 -.113E+01 0.362E-04 -.855E-05 -.291E-04
0.432E+02 -.116E+03 -.486E+02 -.435E+02 0.119E+03 0.515E+02 0.432E+00 -.380E+01 -.320E+01 0.785E-05 -.129E-04 -.416E-04
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-----------------------------------------------------------------------------------------------
-.102E+03 -.770E+02 0.516E+02 0.000E+00 -.142E-11 0.568E-12 0.101E+03 0.768E+02 -.515E+02 -.164E-02 -.114E-02 0.249E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.60079 10.26713 2.41792 0.004130 -0.010230 0.053811
10.60079 12.20059 1.05075 0.006634 0.013069 -0.074703
0.93346 10.26713 3.78509 -0.012325 -0.011052 -0.036213
0.93346 12.20059 16.08959 -0.004884 0.010317 0.052005
10.59143 18.09629 2.51064 0.157267 -3.188469 -0.509961
10.60652 4.35049 1.03395 0.051289 3.690009 -1.189436
0.93653 18.09227 3.68991 -0.132800 -3.339646 0.440356
0.93850 4.35146 16.10570 0.059450 3.708656 1.180058
10.60275 6.39434 2.43213 0.029404 -0.524026 -0.366584
10.60075 16.07608 1.02282 0.020776 0.631072 0.463370
0.93465 6.39467 3.77074 0.027813 -0.517316 0.374638
0.93220 16.07618 16.11689 -0.003220 0.570636 -0.573850
10.60079 14.13406 2.41792 -0.005253 0.224093 0.102313
10.60079 8.33366 1.05075 0.010305 -0.154710 -0.079894
0.93346 14.13406 3.78509 -0.009398 0.223032 -0.058851
0.93346 8.33366 16.08959 0.002466 -0.156883 0.070399
10.60079 10.26713 7.88659 -0.010163 -0.010541 0.050084
10.60079 12.20059 6.51942 0.002831 0.019176 -0.066383
0.93346 10.26713 9.25376 -0.000019 -0.015607 -0.040946
0.93346 12.20059 5.15225 0.005137 0.004334 0.039949
10.59084 18.09531 7.98149 0.171968 -3.236190 -0.478155
10.60636 4.35127 6.50271 0.052725 3.619501 -1.164536
0.93773 18.09326 9.15700 -0.182449 -3.479337 0.443791
0.93888 4.35187 5.16829 0.064612 3.666073 1.164466
10.60228 6.39453 7.90042 0.032884 -0.529811 -0.362490
10.60093 16.07685 6.49132 0.017672 0.643475 0.460536
0.93524 6.39444 9.23953 0.021884 -0.518174 0.360356
0.93259 16.07533 5.17981 -0.001979 0.559137 -0.556501
10.60079 14.13406 7.88659 -0.014682 0.231135 0.095548
10.60079 8.33366 6.51942 0.006689 -0.148864 -0.077848
0.93346 14.13406 9.25376 0.001365 0.224519 -0.057159
0.93346 8.33366 5.15225 0.011243 -0.155235 0.068911
10.60079 10.26713 13.35526 0.003748 -0.011542 0.046199
10.60079 12.20059 11.98809 -0.005050 0.016445 -0.058658
0.93346 10.26713 14.72243 0.005398 -0.013238 -0.032430
0.93346 12.20059 10.62092 0.002801 0.009215 0.041092
10.59179 18.09849 13.44788 0.156230 -3.371872 -0.498379
10.60619 4.35064 11.97138 0.051495 3.680699 -1.177849
0.93701 18.09548 14.62719 -0.154008 -3.560087 0.422672
0.93875 4.35214 10.63729 0.061747 3.651994 1.160877
10.60289 6.39456 13.36930 0.031646 -0.525671 -0.368144
10.60021 16.07544 11.96039 0.024692 0.631326 0.470147
0.93530 6.39437 14.70864 0.030814 -0.522470 0.362900
0.93226 16.07662 10.64887 -0.008851 0.574194 -0.551691
10.60079 14.13406 13.35526 -0.000612 0.233792 0.100373
10.60079 8.33366 11.98809 0.001584 -0.156817 -0.079176
0.93346 14.13406 14.72243 0.007201 0.210351 -0.047359
0.93346 8.33366 10.62092 0.008212 -0.151887 0.069306
2.86693 10.26713 2.41792 0.005603 -0.010273 0.054207
2.86693 12.20059 1.05075 0.000867 0.013634 -0.075136
4.80039 10.26713 3.78509 -0.012487 -0.010820 -0.035719
4.80039 12.20059 16.08959 -0.004263 0.011090 0.053230
2.85799 18.09534 2.51082 0.157881 -3.120583 -0.512853
2.87261 4.35056 1.03391 0.049759 3.687925 -1.189128
4.80384 18.09301 3.69092 -0.138660 -3.361899 0.438102
4.80542 4.35162 16.10581 0.059066 3.695059 1.175631
2.86891 6.39435 2.43216 0.029277 -0.523817 -0.366537
2.86666 16.07606 1.02269 0.022371 0.628884 0.463825
4.80160 6.39466 3.77076 0.027750 -0.516896 0.374703
4.79923 16.07616 16.11718 -0.004377 0.568045 -0.571236
2.86693 14.13406 2.41792 -0.000048 0.225020 0.103162
2.86693 8.33366 1.05075 0.009756 -0.154599 -0.079990
4.80039 14.13406 3.78509 -0.013859 0.227478 -0.058602
4.80039 8.33366 16.08959 0.002256 -0.156839 0.071365
2.86693 10.26713 7.88659 -0.009326 -0.010796 0.047999
2.86693 12.20059 6.51942 0.001400 0.019493 -0.062491
4.80039 10.26713 9.25376 0.000421 -0.016830 -0.036868
4.80039 12.20059 5.15225 0.005492 0.004869 0.040092
2.85830 18.09196 7.98186 0.152429 -3.936876 -0.419099
2.87249 4.35123 6.50274 0.052622 3.625694 -1.166334
4.80372 18.09727 9.16090 -0.270326 -4.422594 0.391924
4.80576 4.35199 5.16832 0.064647 3.658646 1.162013
2.86839 6.39452 7.90040 0.033029 -0.529998 -0.362811
2.86641 16.07762 6.49150 0.024374 0.631074 0.469362
4.80220 6.39436 9.23956 0.020648 -0.517460 0.359085
4.79964 16.07543 5.17973 0.008478 0.554463 -0.544540
2.86693 14.13406 7.88659 -0.011249 0.232911 0.085635
2.86693 8.33366 6.51942 0.006982 -0.148873 -0.076886
4.80039 14.13406 9.25376 0.002635 0.220668 -0.043383
4.80039 8.33366 5.15225 0.011308 -0.154920 0.068952
2.86693 10.26713 13.35526 0.001622 -0.011333 0.046750
2.86693 12.20059 11.98809 -0.001665 0.016719 -0.059644
4.80039 10.26713 14.72243 0.005354 -0.013503 -0.033561
4.80039 12.20059 10.62092 0.001910 0.009668 0.032501
2.85774 18.09664 13.44783 0.161044 -3.241209 -0.504661
2.87225 4.35065 11.97140 0.050450 3.691298 -1.181650
4.80405 18.09417 14.62690 -0.151150 -3.461765 0.432034
4.80556 4.35275 10.63746 0.060699 3.612352 1.147890
2.86905 6.39456 13.36929 0.030893 -0.525657 -0.367567
2.86755 16.07531 11.96020 0.031323 0.624389 0.463529
4.80218 6.39440 14.70860 0.031555 -0.522191 0.362997
4.79870 16.07722 10.64686 -0.016360 0.574374 -0.558766
2.86693 14.13406 13.35526 -0.013714 0.234839 0.101980
2.86693 8.33366 11.98809 0.002678 -0.156755 -0.080034
4.80039 14.13406 14.72243 0.006221 0.216580 -0.051499
4.80039 8.33366 10.62092 0.008321 -0.152187 0.067545
6.73386 10.26713 2.41792 0.004456 -0.010501 0.054435
6.73386 12.20059 1.05075 0.004495 0.013838 -0.074694
8.66732 10.26713 3.78509 -0.010761 -0.010985 -0.035831
8.66732 12.20059 16.08959 -0.003012 0.011134 0.052751
6.72472 18.09609 2.51069 0.152760 -3.185610 -0.506838
6.73957 4.35055 1.03390 0.050486 3.687906 -1.189017
8.67043 18.09294 3.69038 -0.139187 -3.426637 0.431641
8.67238 4.35157 16.10578 0.059496 3.696237 1.175918
6.73582 6.39436 2.43216 0.029285 -0.523939 -0.366428
6.73376 16.07609 1.02278 0.022172 0.629848 0.466092
8.66854 6.39467 3.77076 0.027893 -0.517285 0.374489
8.66592 16.07625 16.11705 -0.001020 0.569004 -0.571597
6.73386 14.13406 2.41792 -0.004169 0.227911 0.104895
6.73386 8.33366 1.05075 0.010300 -0.154456 -0.080184
8.66732 14.13406 3.78509 0.000991 0.226558 -0.059705
8.66732 8.33366 16.08959 0.002153 -0.156951 0.070789
6.73386 10.26713 7.88659 -0.010002 -0.011817 0.044026
6.73386 12.20059 6.51942 0.002929 0.019480 -0.054718
8.66732 10.26713 9.25376 -0.001396 -0.016443 -0.038436
8.66732 12.20059 5.15225 0.002041 0.004899 0.039900
6.72235 18.10699 7.98159 0.118582 -5.551401 -0.326890
6.73941 4.35163 6.50266 0.051825 3.591028 -1.154943
8.66948 18.09708 9.15813 -0.153354 -3.892678 0.407637
8.67273 4.35194 5.16831 0.064724 3.661333 1.162874
6.73530 6.39448 7.90036 0.033416 -0.529777 -0.363067
6.73393 16.07764 6.49283 0.020563 0.669684 0.487131
8.66905 6.39440 9.23949 0.020995 -0.516936 0.360046
8.66571 16.07533 5.17962 -0.010266 0.556254 -0.547991
6.73386 14.13406 7.88659 -0.014523 0.232784 0.074704
6.73386 8.33366 6.51942 0.006633 -0.149074 -0.074835
8.66732 14.13406 9.25376 -0.004511 0.221655 -0.049506
8.66732 8.33366 5.15225 0.010106 -0.155034 0.069035
6.73386 10.26713 13.35526 0.003349 -0.011069 0.047239
6.73386 12.20059 11.98809 -0.004634 0.017035 -0.061034
8.66732 10.26713 14.72243 0.005193 -0.013555 -0.032951
8.66732 12.20059 10.62092 0.005604 0.009440 0.036186
6.72506 18.09419 13.44832 0.159923 -3.211759 -0.508555
6.73914 4.35109 11.97118 0.050310 3.648773 -1.166949
8.67098 18.09499 14.62711 -0.152578 -3.556418 0.425397
8.67258 4.35281 10.63754 0.061661 3.595027 1.141785
6.73600 6.39456 13.36937 0.030372 -0.524772 -0.367566
6.73322 16.07574 11.95979 0.021064 0.621547 0.449780
8.66915 6.39439 14.70862 0.031962 -0.522338 0.363364
8.66704 16.07671 10.64808 0.001041 0.578994 -0.562916
6.73386 14.13406 13.35526 -0.001930 0.236669 0.098520
6.73386 8.33366 11.98809 0.001784 -0.156758 -0.080208
8.66732 14.13406 14.72243 0.005482 0.215175 -0.049588
8.66732 8.33366 10.62092 0.008866 -0.152076 0.067763
6.29296 22.89393 7.06727 -1.131090 2.018615 -0.178663
7.97418 25.05574 11.04643 -1.365836 1.785692 -2.801009
10.62214 19.73050 2.39668 -0.608525 3.785675 -1.198582
10.55039 2.83101 1.51568 3.493219 -4.614461 1.763526
1.07840 19.68752 3.81296 -4.060507 4.084576 1.635436
0.88267 2.83086 15.62803 3.467382 -4.561811 -1.993796
10.62443 19.72832 7.86477 -0.728944 3.837322 -1.175490
10.55041 2.82994 6.98466 3.485161 -4.552829 1.745704
1.07709 19.68624 9.28050 -4.062473 4.209891 1.633981
0.88276 2.83010 4.69088 3.458353 -4.521923 -1.977070
10.62169 19.72538 13.33420 -0.651699 3.998540 -1.186445
10.55024 2.83079 12.45275 3.496396 -4.609025 1.762215
1.07887 19.68320 14.74973 -4.039615 4.319198 1.652769
0.88273 2.82975 10.15918 3.454292 -4.502925 -1.967690
2.88741 19.73211 2.39637 -0.588892 3.705914 -1.213859
2.81659 2.83096 1.51570 3.491976 -4.611782 1.761957
4.94398 19.68826 3.81120 -4.047137 4.106945 1.608104
4.74964 2.83060 15.62790 3.464146 -4.547880 -1.989519
2.88051 19.70112 7.86901 -0.643908 4.023232 -1.276843
2.81669 2.83000 6.98461 3.482106 -4.556573 1.748327
4.94211 19.66163 9.29591 -4.073099 5.033367 1.795655
4.74974 2.83001 4.69090 3.457029 -4.515437 -1.974696
2.88854 19.72918 13.33319 -0.639455 3.855333 -1.193623
2.81658 2.83083 12.45278 3.491107 -4.621479 1.763461
4.94534 19.68541 14.74954 -4.049259 4.219805 1.646427
4.74992 2.82887 10.15903 3.440152 -4.468188 -1.951364
6.75464 19.73056 2.39604 -0.589417 3.786002 -1.206731
6.68348 2.83098 1.51569 3.492585 -4.612211 1.762183
8.81184 19.68637 3.81118 -4.055516 4.171979 1.634813
8.61647 2.83070 15.62790 3.467323 -4.549403 -1.989334
6.74522 19.66702 7.88824 -1.043662 6.056428 -1.200564
6.68365 2.82939 6.98487 3.477470 -4.521450 1.736411
8.81763 19.67536 9.28586 -4.012543 4.568627 1.664408
8.61659 2.83003 4.69093 3.458693 -4.518173 -1.975684
6.75399 19.72862 13.33323 -0.620995 3.752893 -1.221136
6.68354 2.83013 12.45280 3.485376 -4.576873 1.750124
8.81090 19.68353 14.74973 -4.060687 4.310191 1.649506
8.61659 2.82880 10.15895 3.446344 -4.448740 -1.950071
9.35973 26.07246 10.84539 -0.571993 -0.461858 0.587234
8.19197 23.88675 12.16730 0.100751 0.160887 0.806560
6.43808 25.95190 11.32323 -0.086754 -1.163472 1.103979
6.24766 23.80472 5.52127 1.689900 -0.600481 0.683353
4.88854 21.93907 7.30697 0.261790 0.219326 -0.546511
7.70503 22.02614 7.22704 -0.649591 0.053995 -0.403501
9.68470 20.21593 2.57840 1.784638 -1.564274 0.056040
11.54849 2.35353 1.57397 -3.588965 1.645787 -0.103505
-0.11022 20.11979 3.55996 2.867716 -1.530391 -0.365789
1.88093 2.36893 15.50388 -3.580670 1.581823 0.334487
9.67844 20.21567 8.05035 1.856826 -1.629841 0.096685
11.54851 2.35395 7.04270 -3.578616 1.641820 -0.103622
-0.11000 20.11989 9.03111 2.868206 -1.535541 -0.340265
1.88084 2.36930 4.56647 -3.571562 1.575797 0.332871
9.68568 20.21883 13.51511 1.838957 -1.577400 0.041010
11.54856 2.35352 12.51168 -3.591462 1.646881 -0.103145
-0.11051 20.12153 14.49801 2.867303 -1.534128 -0.366108
1.88078 2.36935 10.03541 -3.569042 1.578606 0.330599
1.95049 20.21547 2.57841 1.753415 -1.553447 0.070140
3.81463 2.35359 1.57399 -3.587016 1.645937 -0.102926
3.75772 20.11741 3.55943 2.858409 -1.524962 -0.365448
5.74790 2.36905 15.50399 -3.575926 1.580783 0.334233
1.94620 20.20386 8.05350 1.726705 -1.810006 0.189064
3.81454 2.35408 7.04264 -3.575289 1.641658 -0.105529
3.76306 20.12236 9.03014 2.986799 -1.638020 -0.239771
5.74778 2.36937 4.56641 -3.569906 1.575039 0.332805
1.94998 20.21698 13.51640 1.812146 -1.580209 0.060703
3.81456 2.35371 12.51173 -3.583621 1.652696 -0.100339
3.75664 20.12039 14.49831 2.861257 -1.533504 -0.363487
5.74772 2.37003 10.03542 -3.548805 1.577069 0.329142
5.81798 20.21550 2.57885 1.757895 -1.567537 0.069196
7.68159 2.35355 1.57399 -3.588027 1.645724 -0.103525
7.62365 20.11973 3.56068 2.858350 -1.536854 -0.377356
9.61487 2.36894 15.50394 -3.580559 1.579871 0.333175
5.80762 20.22840 8.03523 1.955633 -1.698019 -0.135916
7.68157 2.35431 7.04248 -3.568813 1.638705 -0.104410
7.62139 20.12173 9.02229 2.891800 -1.589798 -0.401600
9.61474 2.36929 4.56642 -3.572073 1.575920 0.333006
5.81639 20.21421 13.51710 1.758255 -1.600606 0.079126
7.68164 2.35404 12.51180 -3.576659 1.641987 -0.102564
7.62564 20.11947 14.49989 2.903050 -1.548928 -0.314700
9.61487 2.36977 10.03547 -3.559422 1.569369 0.331949
10.31862 27.91246 10.12732 1.218585 -1.312241 0.487212
9.41941 26.93781 8.89299 0.558027 -0.043125 1.072989
8.11592 28.95771 9.58736 1.020580 0.395037 -0.514842
8.21514 28.36404 11.29245 0.866707 -0.120941 -1.586856
7.48746 27.40896 9.95084 1.831756 1.375646 -0.094550
6.74632 27.95941 11.19687 -2.541200 -1.158733 0.080278
6.07835 27.20281 9.68375 -1.398161 0.041262 2.382664
4.59108 28.84897 10.77372 0.562829 -1.315631 0.316423
4.70945 27.93599 12.32230 -0.662386 0.111311 -0.062037
3.92395 27.17642 10.88931 -1.161094 0.103791 0.185352
7.25372 22.21684 13.21803 0.566823 1.311389 -0.775753
6.45749 23.83081 13.37798 0.639219 -0.479231 -0.736458
5.17450 22.34919 11.80099 0.234856 -0.026480 0.300730
6.64392 22.15360 10.79237 -0.349042 0.071571 0.388935
5.85481 23.76288 10.95525 -0.000860 -0.966166 0.627212
9.83221 21.88937 6.79169 -1.527427 0.210871 0.100082
8.70870 21.94661 5.38329 0.076530 0.324193 1.044164
9.84392 24.16184 5.72250 0.146469 -0.261804 -0.120723
9.22118 24.22937 7.37941 0.346518 -0.029341 -0.491671
8.08469 24.30233 5.99902 0.963809 -0.177209 0.174848
2.71070 21.74367 7.50428 0.875607 -0.882749 1.135499
3.41374 23.31855 7.97488 0.147643 -0.893036 -0.330224
2.26053 23.42837 5.74945 -2.337761 0.556488 0.301599
3.35929 22.12155 5.16132 -0.962450 0.648710 1.260793
3.92589 23.68887 5.78336 -2.253940 -1.185898 0.552927
4.66678 22.93379 4.66899 1.439306 1.703544 -1.342613
4.43861 24.71744 5.01697 1.958894 -0.962575 -1.522142
4.36001 24.18446 2.61761 0.822995 -0.082081 1.128864
5.98347 23.41244 2.73612 -0.040146 0.447586 -0.480058
5.79488 25.17842 3.05404 0.213039 0.213059 -0.714384
6.28443 25.26288 8.19422 -0.045371 -0.563755 -0.056854
5.52011 24.05050 9.27700 0.763267 0.079848 -1.140226
8.53192 24.31170 8.64016 -0.566230 0.113827 0.958985
7.85760 22.96527 9.54928 0.002396 1.288075 -0.029085
6.40365 24.20901 8.55641 -1.808041 0.103337 -0.477967
7.67794 24.07264 9.32582 1.875174 -0.497099 1.065657
9.44495 27.24900 10.00308 5.068845 -3.163339 -2.829040
8.41919 28.08697 10.16572 -8.450447 2.299488 2.689368
5.83085 27.21960 10.94650 16.739612 -3.132081 -6.767259
4.75734 27.80312 11.21418 -11.971038 4.695358 4.008987
7.01718 23.17578 12.62272 -0.247327 -0.168913 2.945683
6.13331 22.81956 11.52195 -1.288257 0.124513 -2.214325
8.84571 22.37522 6.43837 1.288371 -2.174656 -1.710326
9.03163 23.81506 6.37485 -0.298945 2.598744 -0.228570
3.49902 22.44476 7.24293 0.144524 0.022155 5.244191
3.10418 22.87960 6.00848 3.779414 1.731848 -6.077696
5.28632 23.93503 4.48308 -6.551006 -3.164859 11.779580
5.33412 24.19165 3.21269 2.624824 1.793809 -9.551975
-----------------------------------------------------------------------------------
total drift: -0.342601 -0.163279 0.032792
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1447.1404890500 eV
energy without entropy= -1447.1636208984 energy(sigma->0) = -1447.14819967
d Force = 0.3583730E-01[-0.619E+02, 0.620E+02] d Energy =-0.1466315E+01 0.150E+01
d Force =-0.1482369E+04[-0.170E+04,-0.126E+04] d Ewald =-0.1493901E+04 0.115E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 1.466315 1 .order -0.035837 -61.969182 61.897507
(g-gl).g = 0.620E+02 g.g = 0.620E+02 gl.gl = 0.000E+00
g(Force) = 0.620E+02 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.48212 (harmonic = 0.50029) maximal distance =0.11364749
next E = -1463.376813 (d E = -14.77001)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) :-0.3790349E+01 (-0.2884183E+03)
number of electron 962.0000258 magnetization
augmentation part -2.9137934 magnetization
free energy = -0.145093083052E+04 energy without entropy= -0.145095529620E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 2960
total energy-change (2. order) :-0.1382642E+02 (-0.1597955E+02)
number of electron 962.0000233 magnetization
augmentation part -2.9326900 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7765
0.7765
free energy = -0.146475725485E+04 energy without entropy= -0.146477950868E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 3184
total energy-change (2. order) : 0.1359164E+01 (-0.5171063E+00)
number of electron 962.0000232 magnetization
augmentation part -3.3953852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1686
1.1686 1.1686
free energy = -0.146339809135E+04 energy without entropy= -0.146342096754E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 2880
total energy-change (2. order) : 0.3501831E+00 (-0.3789706E+00)
number of electron 962.0000236 magnetization
augmentation part -3.8624552 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1503
1.0270 1.0270 1.3967
free energy = -0.146304790830E+04 energy without entropy= -0.146307159712E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.4100158E-01 (-0.7498319E-01)
number of electron 962.0000237 magnetization
augmentation part -3.7931543 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3260
2.4148 0.9210 0.9842 0.9842
free energy = -0.146300690672E+04 energy without entropy= -0.146303029061E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 2984
total energy-change (2. order) :-0.6767369E-02 (-0.3146677E-01)
number of electron 962.0000236 magnetization
augmentation part -3.7855416 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2665
2.1809 1.0939 1.0939 0.9818 0.9818
free energy = -0.146301367409E+04 energy without entropy= -0.146303721771E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 2880
total energy-change (2. order) :-0.4652599E-02 (-0.8806313E-02)
number of electron 962.0000236 magnetization
augmentation part -3.8212118 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1999
2.2667 0.9828 0.9828 1.2196 1.2196 0.5282
free energy = -0.146301832669E+04 energy without entropy= -0.146304187815E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 2968
total energy-change (2. order) :-0.1469313E-02 (-0.2076879E-02)
number of electron 962.0000236 magnetization
augmentation part -3.8046729 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2274
2.3675 1.4360 1.0671 1.0671 0.9461 0.8541 0.8541
free energy = -0.146301979600E+04 energy without entropy= -0.146304331355E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 3000
total energy-change (2. order) :-0.2466820E-02 (-0.2776321E-03)
number of electron 962.0000236 magnetization
augmentation part -3.8087391 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3013
2.6715 2.0387 0.9339 0.9339 1.0194 1.0194 1.0568 0.7367
free energy = -0.146302226282E+04 energy without entropy= -0.146304577715E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 3176
total energy-change (2. order) :-0.2806118E-02 (-0.2509639E-03)
number of electron 962.0000236 magnetization
augmentation part -3.8061636 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
2.7925 2.0511 0.9124 0.9124 1.0911 1.0911 0.9463 0.8423 0.8423
free energy = -0.146302506894E+04 energy without entropy= -0.146304856478E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 2960
total energy-change (2. order) :-0.1598341E-02 (-0.1314964E-03)
number of electron 962.0000236 magnetization
augmentation part -3.8029524 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2611
2.8476 2.1575 1.2286 1.2286 0.8643 0.8643 0.9038 0.9038 0.8917 0.7202
free energy = -0.146302666728E+04 energy without entropy= -0.146305015488E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) :-0.1294491E-02 (-0.4888575E-04)
number of electron 962.0000236 magnetization
augmentation part -3.8007310 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3303
3.1671 2.3224 1.3659 1.3659 0.9485 0.9485 0.8949 0.8949 0.9781 0.9781
0.7693
free energy = -0.146302796177E+04 energy without entropy= -0.146305145121E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) :-0.1432115E-02 (-0.6904791E-04)
number of electron 962.0000236 magnetization
augmentation part -3.8006236 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3344
3.3922 2.3120 1.4324 1.4324 1.2953 0.8804 0.8804 0.9479 0.9479 0.9274
0.7824 0.7824
free energy = -0.146302939388E+04 energy without entropy= -0.146305289642E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 2960
total energy-change (2. order) :-0.5047605E-03 (-0.2296507E-04)
number of electron 962.0000236 magnetization
augmentation part -3.8023561 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3518
3.7309 2.5276 1.5669 1.5669 0.9288 0.9288 1.1251 0.9372 0.9372 0.9367
0.7555 0.8161 0.8161
free energy = -0.146302989864E+04 energy without entropy= -0.146305340522E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
eigenvalue-minimisations : 3328
total energy-change (2. order) :-0.3149881E-03 (-0.1136667E-04)
number of electron 962.0000236 magnetization
augmentation part -3.8030497 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3378
3.8529 2.4761 1.5837 1.5837 1.0135 1.0135 0.9358 0.9358 0.8773 0.8773
1.1083 0.8984 0.7863 0.7863
free energy = -0.146303021363E+04 energy without entropy= -0.146305372061E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
eigenvalue-minimisations : 2824
total energy-change (2. order) :-0.1461179E-03 (-0.6697195E-05)
number of electron 962.0000236 magnetization
augmentation part -3.8036638 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3724
4.4731 2.6197 1.7619 1.4242 1.1197 1.1197 0.9655 0.9655 0.8987 0.8987
1.0509 1.0509 0.7372 0.7499 0.7499
free energy = -0.146303035975E+04 energy without entropy= -0.146305386521E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.1820859E-03 (-0.1777306E-05)
number of electron 962.0000236 magnetization
augmentation part -3.8035523 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4199
4.8954 2.6067 2.1297 1.4473 1.4473 1.0120 1.0120 1.1483 0.9013 0.9013
0.9583 0.9583 0.8686 0.8686 0.7814 0.7814
free energy = -0.146303054184E+04 energy without entropy= -0.146305404786E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 18) ---------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) :-0.1230637E-03 (-0.2298416E-05)
number of electron 962.0000236 magnetization
augmentation part -3.8037395 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4516
5.4631 2.6495 2.1968 1.6290 1.0196 1.0196 1.2028 1.2028 1.1421 1.1421
0.9096 0.9096 0.9384 0.9384 0.7639 0.7749 0.7749
free energy = -0.146303066490E+04 energy without entropy= -0.146305417149E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 19) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.5855795E-04 (-0.9572338E-06)
number of electron 962.0000236 magnetization
augmentation part -3.8039705 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4878
5.7666 2.7475 2.7475 1.5627 1.5627 1.2968 1.2968 1.0031 1.0031 0.8988
0.8988 0.9510 0.9510 0.9409 0.8664 0.7605 0.7636 0.7636
free energy = -0.146303072346E+04 energy without entropy= -0.146305423167E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 20) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3173803E-04 (-0.4781044E-06)
number of electron 962.0000236 magnetization
augmentation part -3.8041013 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5159
6.2411 3.2005 2.7136 1.8260 1.2412 1.2412 1.3179 0.9827 0.9827 0.8934
0.8934 0.9664 0.9664 1.0544 1.0544 0.9004 0.7857 0.7703 0.7703
free energy = -0.146303075520E+04 energy without entropy= -0.146305426444E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 21) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1784436E-04 (-0.2040531E-06)
number of electron 962.0000236 magnetization
augmentation part -3.8041380 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5687
6.4685 3.6378 2.6931 2.0594 1.3587 1.3587 1.3529 1.3529 1.0167 1.0167
0.8969 0.8969 0.9717 0.9717 1.1236 0.9468 0.9468 0.7637 0.7703 0.7703
free energy = -0.146303077304E+04 energy without entropy= -0.146305428223E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 22) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1761295E-04 (-0.3472615E-06)
number of electron 962.0000236 magnetization
augmentation part -3.8040887 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5661
6.5443 4.1153 2.7143 1.9224 1.9224 1.1311 1.1311 1.2440 1.2440 0.9869
0.9869 1.1872 0.9133 0.9133 0.9239 0.9239 0.9973 0.7678 0.7678 0.7751
0.7751
free energy = -0.146303079065E+04 energy without entropy= -0.146305429942E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 23) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.5318383E-05 (-0.1322231E-06)
number of electron 962.0000236 magnetization
augmentation part -3.8040887 magnetization
free energy = -0.146303079597E+04 energy without entropy= -0.146305430506E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
1 -87.8539 2 -87.8452 3 -87.8525 4 -87.8396 5 -87.8140
6 -87.9083 7 -87.7271 8 -87.9079 9 -87.7463 10 -87.7194
11 -87.7463 12 -87.6958 13 -87.8277 14 -87.8501 15 -87.8189
16 -87.8486 17 -87.8537 18 -87.8454 19 -87.8513 20 -87.8439
21 -87.7610 22 -87.9170 23 -87.6683 24 -87.9156 25 -87.7493
26 -87.7016 27 -87.7478 28 -87.6904 29 -87.8230 30 -87.8510
31 -87.8127 32 -87.8497 33 -87.8531 34 -87.8447 35 -87.8507
36 -87.8416 37 -87.7794 38 -87.9158 39 -87.6932 40 -87.9171
41 -87.7473 42 -87.6908 43 -87.7448 44 -87.6770 45 -87.8203
46 -87.8498 47 -87.8143 48 -87.8495 49 -87.8546 50 -87.8465
51 -87.8517 52 -87.8437 53 -87.8193 54 -87.9091 55 -87.7270
56 -87.9096 57 -87.7466 58 -87.7210 59 -87.7463 60 -87.7005
61 -87.8292 62 -87.8504 63 -87.8156 64 -87.8495 65 -87.8527
66 -87.8436 67 -87.8484 68 -87.8423 69 -87.7250 70 -87.9168
71 -87.5702 72 -87.9164 73 -87.7490 74 -87.6940 75 -87.7484
76 -87.6849 77 -87.8192 78 -87.8504 79 -87.8011 80 -87.8493
81 -87.8533 82 -87.8446 83 -87.8525 84 -87.8364 85 -87.7908
86 -87.9171 87 -87.7079 88 -87.9219 89 -87.7476 90 -87.6912
91 -87.7457 92 -87.6473 93 -87.8199 94 -87.8500 95 -87.8195
96 -87.8485 97 -87.8549 98 -87.8477 99 -87.8519 100 -87.8422
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 441.19772 441.19772 441.19772
Ewald 38048.57660-42975.55923 27964.91536 -358.73825 125.74052 112.61130
Hartree 48203.18999-30838.14958 41555.44076 270.49422 421.15982 167.18244
E(xc) -3530.27799 -3533.10258 -3544.10727 -3.20156 -1.30790 -0.47617
Local -97984.76456 62053.54173-81800.43323 -144.61627 -587.21406 -291.02894
n-local 4358.89630 4353.66544 4272.91298 -19.57588 -2.37765 1.17477
augment -587.97017 -571.58368 -538.31696 16.13682 2.41612 0.28131
Kinetic 11065.85450 10917.05038 11668.97499 268.66113 39.19697 -12.00096
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 14.7023889 -152.9398064 20.5843537 29.1602163 -2.3861773 -22.2562261
in kB 4.0622626 -42.2571911 5.6874465 8.0569530 -0.6592996 -6.1493840
external PRESSURE = -10.8358273 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5798.70
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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-.103E+02 -.128E+02 0.628E+01 0.127E+02 0.934E+01 -.962E+01 -.259E+01 0.335E+01 0.349E+01 -.802E-05 0.293E-04 -.170E-04
0.534E+02 -.757E+02 -.421E+01 -.550E+02 0.798E+02 0.204E+01 0.136E+01 -.450E+01 0.256E+01 0.199E-04 0.522E-04 -.343E-04
-.750E+02 -.506E+02 0.583E+01 0.789E+02 0.484E+02 -.412E+01 -.466E+01 0.209E+01 -.156E+01 0.350E-04 0.396E-04 0.509E-05
-.211E+02 -.475E+02 0.795E+02 0.204E+02 0.455E+02 -.841E+02 0.748E+00 0.197E+01 0.504E+01 0.168E-04 0.259E-04 -.251E-04
-.653E+02 -.889E+02 0.583E+02 0.696E+02 0.906E+02 -.617E+02 -.411E+01 -.169E+01 0.328E+01 -.150E-04 -.480E-04 0.551E-04
-.522E+02 -.919E+02 -.203E+02 0.537E+02 0.940E+02 0.249E+02 -.101E+01 -.198E+01 -.496E+01 -.147E-04 0.242E-05 0.427E-04
-.146E+01 -.108E+03 0.491E+02 -.260E+01 0.111E+03 -.512E+02 0.462E+01 -.229E+01 0.200E+01 -.775E-04 -.232E-04 0.256E-04
0.684E+02 -.550E+02 -.121E+02 -.720E+02 0.509E+02 0.140E+02 0.429E+01 0.371E+01 -.113E+01 -.103E-04 0.869E-05 0.216E-04
0.429E+02 -.117E+03 -.487E+02 -.433E+02 0.121E+03 0.522E+02 0.405E+00 -.409E+01 -.347E+01 0.991E-05 -.654E-05 0.112E-04
0.753E+02 -.101E+03 0.294E+02 -.821E+02 0.104E+03 -.305E+02 0.516E+01 -.295E+01 0.120E+01 0.336E-05 -.322E-04 0.285E-04
0.279E+02 -.336E+02 0.609E+02 -.278E+02 0.302E+02 -.638E+02 -.777E+00 0.367E+01 0.347E+01 -.386E-05 0.634E-05 0.226E-05
0.196E+02 -.112E+03 0.188E+02 -.179E+02 0.115E+03 -.186E+02 -.383E+01 -.362E+01 0.981E+00 0.384E-04 -.893E-05 0.257E-04
0.322E+02 -.257E+02 0.448E+02 -.331E+02 0.224E+02 -.454E+02 0.255E+01 0.455E+01 -.684E+00 0.405E-04 0.914E-05 0.346E-04
0.509E+02 -.119E+03 0.117E+02 -.522E+02 0.122E+03 -.113E+02 0.284E+01 -.317E+01 -.165E+01 0.681E-04 -.593E-04 0.678E-04
0.543E+02 -.664E+02 0.628E+02 -.583E+02 0.664E+02 -.651E+02 0.442E+01 -.810E-02 0.280E+01 0.323E-04 -.100E-03 0.345E-04
-.334E+02 -.366E+02 0.648E+02 0.367E+02 0.329E+02 -.672E+02 -.323E+01 0.378E+01 0.217E+01 0.262E-04 -.802E-04 0.568E-05
-.225E+02 -.107E+03 0.437E+02 0.251E+02 0.112E+03 -.447E+02 -.238E+01 -.498E+01 0.603E+00 0.217E-04 -.657E-04 0.707E-04
0.221E+02 -.111E+03 0.334E+02 -.227E+02 0.116E+03 -.353E+02 0.443E+00 -.503E+01 0.180E+01 0.185E-04 0.431E-05 0.365E-04
0.696E+02 -.573E+02 -.312E+02 -.733E+02 0.566E+02 0.338E+02 0.394E+01 0.764E+00 -.331E+01 0.272E-04 0.314E-04 0.975E-05
-.653E+02 -.714E+02 0.241E+02 0.691E+02 0.728E+02 -.267E+02 -.402E+01 -.124E+01 0.328E+01 -.715E-05 0.193E-04 0.194E-05
-.320E+02 -.778E+01 -.250E+02 0.329E+02 0.329E+01 0.260E+02 -.726E+00 0.517E+01 -.102E+01 0.427E-05 0.346E-04 0.510E-05
0.965E+02 -.281E+03 0.295E+02 -.972E+02 0.279E+03 -.308E+02 0.390E+00 0.937E+00 0.845E+00 -.210E-04 0.208E-03 0.780E-04
-.975E+02 -.215E+03 -.280E+02 0.986E+02 0.216E+03 0.305E+02 -.791E+00 -.324E+00 -.174E+01 0.838E-06 0.173E-03 0.159E-04
-.185E+03 -.122E+03 0.778E+02 0.188E+03 0.126E+03 -.819E+02 -.112E+00 -.484E+01 0.319E+01 -.304E-03 0.472E-03 -.592E-03
-.222E+02 -.154E+03 0.120E+02 0.201E+02 0.153E+03 -.116E+02 0.221E+00 0.117E+01 0.520E+00 -.292E-03 0.102E-03 -.213E-03
0.850E+02 -.139E+03 -.984E+01 -.824E+02 0.145E+03 0.753E+01 0.113E+01 -.677E+01 0.521E+00 0.480E-03 -.678E-03 -.671E-04
0.179E+03 -.808E+02 -.704E+02 -.181E+03 0.812E+02 0.714E+02 -.760E+00 0.959E-01 0.414E+00 0.332E-03 0.995E-04 -.320E-03
0.440E+02 -.182E+03 -.232E+03 -.489E+02 0.179E+03 0.235E+03 0.491E+01 0.289E+01 -.238E+01 -.573E-03 -.284E-03 0.831E-04
0.134E+03 -.168E+03 -.743E+02 -.134E+03 0.168E+03 0.737E+02 -.115E+00 0.449E-01 0.166E+00 -.750E-04 0.103E-03 -.831E-04
-.187E+03 -.225E+03 0.142E+03 0.192E+03 0.226E+03 -.147E+03 -.478E+01 -.117E+01 0.393E+01 0.229E-03 0.188E-03 -.952E-04
-.161E+03 -.359E+03 0.121E+03 0.161E+03 0.359E+03 -.122E+03 0.835E+00 -.111E+00 0.197E+00 -.184E-04 0.479E-04 0.131E-03
0.185E+03 -.310E+03 -.595E+02 -.191E+03 0.311E+03 0.614E+02 0.611E+01 -.166E+01 0.326E+00 -.600E-04 0.860E-04 0.851E-04
0.185E+03 -.311E+03 0.126E+03 -.184E+03 0.312E+03 -.127E+03 -.596E+00 -.961E+00 0.165E+00 0.295E-04 0.259E-04 0.620E-04
0.856E+02 -.305E+03 0.156E+03 -.920E+02 0.303E+03 -.157E+03 0.511E+01 0.132E+01 0.417E+01 0.535E-03 -.126E-03 0.626E-03
0.160E+02 -.287E+03 0.230E+03 -.150E+02 0.288E+03 -.232E+03 0.474E+00 0.592E-01 -.488E+00 0.121E-03 -.264E-03 0.140E-03
-----------------------------------------------------------------------------------------------
-.884E+02 -.934E+02 0.677E+02 0.654E-12 0.608E-11 -.284E-13 0.881E+02 0.933E+02 -.677E+02 -.683E-03 0.523E-02 -.114E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.60079 10.26713 2.41792 0.004072 -0.006457 0.062357
10.60079 12.20059 1.05075 0.003892 0.014341 -0.082941
0.93346 10.26713 3.78509 -0.013654 -0.006853 -0.050599
0.93346 12.20059 16.08959 -0.003838 0.016214 0.071619
10.59628 18.04694 2.46262 -0.048413 -0.008298 0.663166
10.60355 4.41069 1.04265 0.056214 -0.301317 -0.447376
0.93494 18.04500 3.73920 0.079737 0.019900 -0.704309
0.93589 4.41116 16.09736 0.053824 -0.279344 0.441046
10.60173 6.39737 2.42477 0.031195 -0.343884 -0.038175
10.60077 16.07165 1.03729 0.005593 0.447284 -0.062425
0.93404 6.39753 3.77817 0.021879 -0.339501 0.041013
0.93285 16.07170 16.10275 -0.011399 0.412362 0.004382
10.60079 14.13406 2.41792 -0.003348 0.174435 0.164001
10.60079 8.33366 1.05075 0.008538 -0.115739 -0.113429
0.93346 14.13406 3.78509 -0.014902 0.180790 -0.141206
0.93346 8.33366 16.08959 0.000942 -0.118146 0.105390
10.60079 10.26713 7.88659 -0.009994 -0.006934 0.059149
10.60079 12.20059 6.51942 0.000549 0.020458 -0.075568
0.93346 10.26713 9.25376 -0.001452 -0.011128 -0.055225
0.93346 12.20059 5.15225 0.006040 0.010717 0.059612
10.59599 18.04646 7.93234 -0.042775 -0.032725 0.694811
10.60348 4.41107 6.51136 0.056984 -0.305331 -0.445934
0.93552 18.04548 9.20711 0.056503 -0.007302 -0.709874
0.93607 4.41135 5.15998 0.058496 -0.288472 0.437935
10.60151 6.39747 7.89326 0.033063 -0.344998 -0.037812
10.60086 16.07202 6.50587 0.004970 0.458704 -0.066156
0.93432 6.39742 9.24690 0.026726 -0.341367 0.033176
0.93304 16.07129 5.16554 -0.009772 0.395655 0.011679
10.60079 14.13406 7.88659 -0.012836 0.180123 0.159607
10.60079 8.33366 6.51942 0.005019 -0.111075 -0.111254
0.93346 14.13406 9.25376 -0.003456 0.178682 -0.140613
0.93346 8.33366 5.15225 0.010103 -0.116255 0.104692
10.60079 10.26713 13.35526 0.003695 -0.008155 0.054925
10.60079 12.20059 11.98809 -0.007025 0.018534 -0.067134
0.93346 10.26713 14.72243 0.004058 -0.008616 -0.046327
0.93346 12.20059 10.62092 0.003888 0.014729 0.060951
10.59645 18.04800 13.39991 -0.046868 -0.024114 0.663893
10.60339 4.41076 11.98003 0.053010 -0.291105 -0.439989
0.93518 18.04654 14.67651 0.064478 0.009955 -0.707212
0.93601 4.41148 10.62882 0.056640 -0.287191 0.435234
10.60180 6.39748 13.36203 0.035657 -0.343506 -0.040186
10.60051 16.07134 11.97474 -0.000603 0.442595 -0.054207
0.93435 6.39739 14.71578 0.035770 -0.343515 0.048421
0.93289 16.07191 10.63440 -0.017941 0.418168 0.021875
10.60079 14.13406 13.35526 0.001309 0.184577 0.160477
10.60079 8.33366 11.98809 -0.000130 -0.118805 -0.112490
0.93346 14.13406 14.72243 0.002653 0.166829 -0.129784
0.93346 8.33366 10.62092 0.006951 -0.112429 0.105190
2.86693 10.26713 2.41792 0.005694 -0.006616 0.062874
2.86693 12.20059 1.05075 -0.001303 0.015120 -0.083644
4.80039 10.26713 3.78509 -0.013789 -0.006796 -0.049731
4.80039 12.20059 16.08959 -0.003022 0.016808 0.072877
2.86262 18.04648 2.46271 -0.043708 -0.003250 0.664567
2.86967 4.41072 1.04263 0.055625 -0.300895 -0.447538
4.80205 18.04535 3.73969 0.081715 0.022931 -0.695659
4.80282 4.41123 16.09741 0.053750 -0.279832 0.441341
2.86789 6.39738 2.42478 0.031403 -0.343742 -0.037948
2.86680 16.07164 1.03722 0.003992 0.445556 -0.063387
4.80098 6.39753 3.77818 0.021987 -0.339319 0.041097
4.79983 16.07169 16.10289 -0.011297 0.410317 0.008402
2.86693 14.13406 2.41792 0.001467 0.175796 0.165667
2.86693 8.33366 1.05075 0.007978 -0.115718 -0.113699
4.80039 14.13406 3.78509 -0.017827 0.182991 -0.138953
4.80039 8.33366 16.08959 0.001089 -0.118132 0.106514
2.86693 10.26713 7.88659 -0.009352 -0.007181 0.057901
2.86693 12.20059 6.51942 -0.000707 0.021070 -0.073343
4.80039 10.26713 9.25376 -0.000874 -0.012505 -0.050903
4.80039 12.20059 5.15225 0.006468 0.010985 0.059120
2.86277 18.04485 7.93252 -0.043351 -0.226084 0.709887
2.86961 4.41105 6.51138 0.056876 -0.303841 -0.446205
4.80200 18.04741 9.20899 0.032168 -0.157864 -0.662144
4.80298 4.41141 5.16000 0.058289 -0.288738 0.437843
2.86764 6.39746 7.89325 0.032848 -0.345041 -0.038088
2.86668 16.07239 6.50596 0.000041 0.456412 -0.063964
4.80127 6.39738 9.24691 0.026440 -0.341243 0.032422
4.80003 16.07133 5.16550 -0.003529 0.394321 0.016072
2.86693 14.13406 7.88659 -0.009705 0.181796 0.153787
2.86693 8.33366 6.51942 0.005361 -0.111099 -0.110603
4.80039 14.13406 9.25376 -0.002176 0.176642 -0.124335
4.80039 8.33366 5.15225 0.010191 -0.116005 0.104618
2.86693 10.26713 13.35526 0.001647 -0.007903 0.055231
2.86693 12.20059 11.98809 -0.003893 0.018672 -0.067911
4.80039 10.26713 14.72243 0.003917 -0.008971 -0.047692
4.80039 12.20059 10.62092 0.002806 0.015110 0.052015
2.86250 18.04710 13.39989 -0.048437 -0.015314 0.664469
2.86949 4.41077 11.98004 0.051676 -0.286521 -0.441545
4.80216 18.04591 14.67637 0.064243 0.013263 -0.710524
4.80288 4.41178 10.62889 0.055718 -0.287043 0.435786
2.86795 6.39748 13.36202 0.035619 -0.343509 -0.039785
2.86723 16.07128 11.97464 0.014362 0.435337 -0.058739
4.80125 6.39740 14.71576 0.035693 -0.343203 0.048046
4.79958 16.07220 10.63343 -0.027334 0.424951 0.004371
2.86693 14.13406 13.35526 -0.012477 0.185284 0.162156
2.86693 8.33366 11.98809 0.000972 -0.118799 -0.112985
4.80039 14.13406 14.72243 0.001094 0.173503 -0.134921
4.80039 8.33366 10.62092 0.006859 -0.112830 0.103399
6.73386 10.26713 2.41792 0.004551 -0.006868 0.062988
6.73386 12.20059 1.05075 0.002233 0.015394 -0.082894
8.66732 10.26713 3.78509 -0.012073 -0.006898 -0.050006
8.66732 12.20059 16.08959 -0.001686 0.016717 0.072289
6.72946 18.04684 2.46264 -0.049225 -0.011166 0.665291
6.73661 4.41072 1.04263 0.056253 -0.301102 -0.447500
8.66882 18.04532 3.73943 0.080527 0.004092 -0.701412
8.66976 4.41121 16.09740 0.054087 -0.281073 0.440726
6.73480 6.39738 2.42478 0.031130 -0.343701 -0.037921
6.73381 16.07165 1.03726 0.005799 0.446483 -0.061604
8.66791 6.39753 3.77818 0.022129 -0.339442 0.041014
8.66665 16.07173 16.10283 -0.012731 0.411934 0.006995
6.73386 14.13406 2.41792 -0.002713 0.178682 0.166590
6.73386 8.33366 1.05075 0.008493 -0.115548 -0.113790
8.66732 14.13406 3.78509 -0.004814 0.183359 -0.140014
8.66732 8.33366 16.08959 0.000806 -0.118173 0.105965
6.73386 10.26713 7.88659 -0.009976 -0.008344 0.053799
6.73386 12.20059 6.51942 0.000731 0.021088 -0.065452
8.66732 10.26713 9.25376 -0.002659 -0.011997 -0.052913
8.66732 12.20059 5.15225 0.003203 0.011047 0.059122
6.72831 18.05209 7.93239 -0.079037 -0.334920 0.702964
6.73653 4.41124 6.51134 0.056759 -0.307178 -0.444974
8.66836 18.04731 9.20765 0.064693 -0.046199 -0.695742
8.66993 4.41139 5.15999 0.058564 -0.288799 0.437868
6.73456 6.39744 7.89323 0.032968 -0.345067 -0.038469
6.73390 16.07240 6.50660 0.003994 0.481275 -0.040057
8.66816 6.39740 9.24688 0.025797 -0.340884 0.032612
8.66655 16.07129 5.16545 -0.020761 0.394509 0.014702
6.73386 14.13406 7.88659 -0.012965 0.181825 0.140205
6.73386 8.33366 6.51942 0.005283 -0.111344 -0.108695
8.66732 14.13406 9.25376 -0.009227 0.176952 -0.132220
8.66732 8.33366 5.15225 0.008892 -0.116021 0.104698
6.73386 10.26713 13.35526 0.003410 -0.007719 0.056168
6.73386 12.20059 11.98809 -0.006811 0.018910 -0.069855
8.66732 10.26713 14.72243 0.003744 -0.008928 -0.047024
8.66732 12.20059 10.62092 0.006420 0.015018 0.056253
6.72962 18.04592 13.40013 -0.044825 -0.040210 0.670182
6.73641 4.41098 11.97994 0.052081 -0.291789 -0.440369
8.66909 18.04631 14.67647 0.065477 -0.001242 -0.707491
8.66986 4.41181 10.62893 0.057166 -0.292781 0.433768
6.73489 6.39748 13.36206 0.035446 -0.342888 -0.039136
6.73355 16.07148 11.97445 -0.001700 0.438485 -0.069678
8.66821 6.39740 14.71577 0.036345 -0.343360 0.048394
8.66719 16.07195 10.63402 -0.002686 0.423489 0.007106
6.73386 14.13406 13.35526 0.000251 0.186450 0.161004
6.73386 8.33366 11.98809 -0.000055 -0.118739 -0.113758
8.66732 14.13406 14.72243 0.001204 0.171703 -0.132442
8.66732 8.33366 10.62092 0.007586 -0.112605 0.104189
6.28803 22.94205 7.10118 -0.383292 -0.281858 -0.746699
7.94765 25.04428 10.97864 0.067702 0.864773 0.284795
10.61108 19.78421 2.48940 0.039144 0.181109 -2.524689
10.57649 2.75661 1.51748 1.818354 0.032745 0.552893
1.00334 19.76349 3.71681 -2.858188 0.296445 2.606981
0.90897 2.75654 15.62449 1.795031 0.072507 -0.671329
10.61219 19.78316 7.95778 -0.031821 0.203862 -2.544092
10.57650 2.75610 6.98630 1.811164 0.031543 0.554335
1.00271 19.76287 9.18494 -2.870343 0.315083 2.583088
0.90902 2.75617 4.68724 1.788477 0.074733 -0.664217
10.61087 19.78174 13.42682 0.004464 0.182312 -2.501917
10.57642 2.75651 12.45469 1.820496 0.023353 0.549586
1.00357 19.76141 14.65388 -2.868521 0.300791 2.585171
0.90900 2.75601 10.15573 1.782204 0.073682 -0.666173
2.87680 19.78499 2.48925 0.044663 0.180787 -2.538651
2.84266 2.75659 1.51749 1.817623 0.030402 0.552674
4.86962 19.76384 3.71596 -2.844328 0.310599 2.575266
4.77592 2.75642 15.62442 1.792497 0.071683 -0.671998
2.87348 19.77004 7.95983 -0.078430 -0.200491 -2.502182
2.84271 2.75613 6.98628 1.809550 0.033700 0.554673
4.86872 19.75101 9.19236 -2.971147 0.230061 2.754455
4.77597 2.75613 4.68724 1.787571 0.069953 -0.663347
2.87735 19.78357 13.42633 0.021858 0.195103 -2.524676
2.84266 2.75653 12.45471 1.818591 0.018917 0.550139
4.87027 19.76247 14.65378 -2.863335 0.307892 2.584828
4.77606 2.75558 10.15566 1.772266 0.063611 -0.663702
6.74388 19.78424 2.48908 0.046027 0.189420 -2.532221
6.70957 2.75660 1.51749 1.817950 0.029418 0.552630
8.73700 19.76293 3.71595 -2.861170 0.309415 2.583949
8.64281 2.75647 15.62442 1.794504 0.072930 -0.671563
6.73934 19.75360 7.96910 -0.426653 -0.084230 -2.195357
6.70965 2.75583 6.98640 1.804922 0.033449 0.554956
8.73979 19.75763 9.18752 -2.876093 0.301884 2.621929
8.64286 2.75614 4.68726 1.788711 0.072442 -0.663387
6.74356 19.78330 13.42635 0.024033 0.162310 -2.535848
6.70960 2.75619 12.45472 1.812238 0.019898 0.547339
8.73655 19.76156 14.65387 -2.868068 0.302132 2.584549
8.64286 2.75555 10.15562 1.774912 0.070448 -0.664935
9.42216 26.09548 10.86221 -1.704801 -0.846140 0.002360
8.22887 23.84169 12.20625 -0.760691 1.407600 -0.769284
6.37305 25.93788 11.36610 1.288667 -0.407077 -0.233686
6.30957 23.84490 5.47997 -0.437382 -1.160319 1.112710
4.84869 21.87388 7.31939 1.216339 1.552109 -0.540456
7.74156 21.96041 7.26755 -1.370690 1.567967 -1.059368
9.69261 20.22513 2.57548 0.817034 -0.979462 0.193863
11.52605 2.36186 1.57249 -1.907246 0.765302 -0.067616
-0.03623 20.09574 3.56484 2.003988 -0.833617 -0.192780
1.85861 2.37737 15.50703 -1.897767 0.717662 0.184646
9.68959 20.22500 8.04574 0.815872 -1.033498 0.254601
11.52606 2.36206 7.04119 -1.897670 0.767281 -0.066909
-0.03612 20.09578 9.03471 2.000384 -0.832655 -0.151780
1.85857 2.37754 4.56966 -1.890086 0.717891 0.182652
9.69308 20.22652 13.51252 0.865967 -0.957120 0.181293
11.52608 2.36186 12.51001 -1.908631 0.766230 -0.063104
-0.03637 20.09658 14.50253 2.016644 -0.822562 -0.186537
1.85854 2.37757 10.03846 -1.888105 0.719466 0.184650
1.95858 20.22491 2.57549 0.791333 -0.977779 0.199275
3.79219 2.36189 1.57250 -1.905680 0.765971 -0.067147
3.83118 20.09459 3.56459 1.992146 -0.852524 -0.198670
5.72556 2.37743 15.50708 -1.894011 0.718271 0.185705
1.95651 20.21931 8.04725 0.768954 -1.236087 0.317992
3.79215 2.36213 7.04116 -1.895720 0.768139 -0.068385
3.83376 20.09698 9.03424 2.171416 -0.874727 -0.118105
5.72550 2.37758 4.56962 -1.888521 0.718160 0.181716
1.95834 20.22564 13.51314 0.829433 -0.979479 0.204429
3.79216 2.36195 12.51003 -1.904794 0.770607 -0.061103
3.83066 20.09603 14.50267 2.004674 -0.830957 -0.181127
5.72548 2.37790 10.03846 -1.872932 0.724945 0.183306
5.82578 20.22492 2.57570 0.802798 -0.985230 0.204358
7.65913 2.36187 1.57250 -1.906412 0.765501 -0.067401
7.69763 20.09571 3.56519 1.999141 -0.838113 -0.190076
9.59251 2.37737 15.50706 -1.897027 0.716869 0.184841
5.82079 20.23114 8.03845 0.944656 -0.944662 -0.038896
7.65912 2.36224 7.04108 -1.889317 0.768817 -0.069603
7.69655 20.09667 9.03046 2.060601 -0.864363 -0.304012
9.59245 2.37754 4.56963 -1.890242 0.717905 0.182117
5.82501 20.22430 13.51348 0.789119 -1.018433 0.218935
7.65916 2.36211 12.51006 -1.896975 0.768448 -0.061226
7.69860 20.09559 14.50343 2.032376 -0.846832 -0.141547
9.59251 2.37777 10.03849 -1.877972 0.719240 0.185704
10.30212 27.92224 10.12277 0.879555 -0.825258 0.318084
9.41468 26.94340 8.90586 0.355513 -0.083578 0.332642
8.12254 28.94432 9.59500 0.344998 0.644095 -0.496968
8.19891 28.35855 11.29160 0.701632 0.044958 -0.805122
7.42254 27.41059 9.99848 2.161795 0.835894 -0.758951
6.81356 27.96570 11.16226 -2.572650 -0.858496 0.460663
6.10167 27.20803 9.68717 -1.108413 -0.022169 1.568150
4.59144 28.84309 10.77661 0.292679 -0.572461 0.107052
4.71132 27.93493 12.31536 -0.337426 0.051470 0.037973
3.93691 27.17879 10.88964 -0.760055 -0.003266 0.095272
7.24228 22.21890 13.21486 0.494530 0.663980 -0.345132
6.45952 23.82378 13.36995 0.287698 -0.132441 -0.214552
5.18414 22.35226 11.80131 -0.097402 -0.080133 0.132180
6.64672 22.16071 10.79403 -0.233297 -0.111337 0.151155
5.86449 23.76194 10.95173 -0.197899 -0.486537 0.393241
9.83162 21.89802 6.78522 -0.791720 -0.056249 0.149579
8.71117 21.95426 5.39068 0.010422 0.014950 0.406907
9.83745 24.15591 5.72917 0.208783 0.009796 -0.201447
9.20760 24.22477 7.38387 0.452146 0.082308 -0.332872
8.08164 24.29325 6.00507 0.556722 0.095664 -0.035325
2.69804 21.74379 7.49560 0.685269 -0.390390 0.695918
3.41357 23.31150 7.96261 0.062740 -0.324485 0.041822
2.27779 23.42335 5.75155 -1.630215 0.350683 0.129274
3.37068 22.12817 5.16160 -0.683368 0.209744 0.585639
3.97190 23.68250 5.73052 -2.131172 -0.710457 1.212002
4.61558 22.92242 4.70645 1.680537 1.258337 -1.273622
4.41815 24.69946 5.03220 1.580454 -0.458632 -1.176384
4.36353 24.18442 2.61892 0.354973 -0.038422 0.547593
5.97770 23.41849 2.74193 0.064214 0.141434 -0.308439
5.79088 25.17071 3.06030 0.181925 0.229555 -0.443771
6.28967 25.25785 8.19757 -0.134481 -0.179828 -0.094614
5.52960 24.04986 9.27881 0.232555 0.069439 -0.651428
8.52775 24.30940 8.63236 -0.203976 0.089699 0.648933
7.84767 22.96532 9.54599 0.212900 0.686966 0.037653
6.37904 24.22149 8.57204 -0.343655 -0.254623 -0.486944
7.70534 24.04697 9.31479 0.283730 0.294156 0.751008
9.43155 27.26998 9.97608 2.359110 -1.599829 -0.902344
8.29712 28.06895 10.20227 -1.892859 0.625955 0.833622
5.97340 27.25699 10.86262 3.768809 -0.809163 -1.783181
4.74806 27.82762 11.21836 -3.510077 0.572117 1.447110
7.00552 23.16131 12.65724 0.033153 0.184531 0.662589
6.12293 22.82787 11.49489 -0.325334 -0.034620 -0.436968
8.87189 22.35078 6.42147 0.080198 -0.454165 -0.494717
9.01883 23.83713 6.37961 0.044876 0.679628 -0.199782
3.48182 22.45923 7.24790 0.239736 -0.165656 2.264950
3.19207 22.92486 5.93325 0.946964 0.216278 -1.483876
5.16576 23.91054 4.57320 -1.354494 -0.653228 2.806709
5.32566 24.18850 3.18729 1.486115 0.554432 -2.566934
-----------------------------------------------------------------------------------
total drift: -0.261036 -0.120591 0.049233
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1463.0307959711 eV
energy without entropy= -1463.0543050588 energy(sigma->0) = -1463.03863233
d Force = 0.1602146E+02[-0.125E-01, 0.321E+02] d Energy = 0.1589031E+02 0.131E+00
d Force = 0.8268277E+03[ 0.773E+03, 0.881E+03] d Ewald = 0.8284036E+03-0.158E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) : 0.1842717E+02 (-0.5357970E+03)
number of electron 962.0000068 magnetization
augmentation part -3.1137082 magnetization
free energy = -0.144460361947E+04 energy without entropy= -0.144462800386E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 2928
total energy-change (2. order) :-0.2993160E+02 (-0.3296580E+02)
number of electron 962.0000048 magnetization
augmentation part -2.1035102 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6786
0.6786
free energy = -0.147453521719E+04 energy without entropy= -0.147455579808E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 3000
total energy-change (2. order) : 0.2627889E+01 (-0.8413020E+00)
number of electron 962.0000049 magnetization
augmentation part -2.0513750 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1221
1.1221 1.1221
free energy = -0.147190732813E+04 energy without entropy= -0.147192836592E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 2856
total energy-change (2. order) : 0.1028694E+01 (-0.1467657E+01)
number of electron 962.0000053 magnetization
augmentation part -3.1262612 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9868
1.1134 1.1134 0.7337
free energy = -0.147087863423E+04 energy without entropy= -0.147089950990E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 2784
total energy-change (2. order) : 0.1459222E+00 (-0.1493951E+00)
number of electron 962.0000054 magnetization
augmentation part -3.1413287 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1186
1.8069 0.9680 0.8497 0.8497
free energy = -0.147073271203E+04 energy without entropy= -0.147075341999E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 2960
total energy-change (2. order) : 0.5865545E-01 (-0.6208784E-01)
number of electron 962.0000054 magnetization
augmentation part -2.9616758 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1785
1.9832 1.1113 0.9140 0.9420 0.9420
free energy = -0.147067405658E+04 energy without entropy= -0.147069482894E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 3064
total energy-change (2. order) : 0.8595303E-03 (-0.2180055E-01)
number of electron 962.0000054 magnetization
augmentation part -2.8699975 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2269
2.3444 0.9171 0.9171 1.1935 1.1935 0.7958
free energy = -0.147067319705E+04 energy without entropy= -0.147069395866E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 3000
total energy-change (2. order) :-0.3389903E-02 (-0.5348703E-02)
number of electron 962.0000053 magnetization
augmentation part -2.8047861 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1810
2.4096 0.9624 0.9624 1.1860 1.1860 0.7803 0.7803
free energy = -0.147067658695E+04 energy without entropy= -0.147069738667E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 2984
total energy-change (2. order) : 0.1553251E-02 (-0.8549297E-03)
number of electron 962.0000053 magnetization
augmentation part -2.8143540 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2146
2.5415 1.3769 1.3769 0.9341 0.9341 0.8925 0.8925 0.7685
free energy = -0.147067503370E+04 energy without entropy= -0.147069584445E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 2840
total energy-change (2. order) :-0.2155629E-03 (-0.9562934E-03)
number of electron 962.0000053 magnetization
augmentation part -2.8452414 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2291
2.5693 1.6647 1.1010 1.1010 0.8777 0.8777 1.2168 0.9094 0.7440
free energy = -0.147067524927E+04 energy without entropy= -0.147069606155E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 2992
total energy-change (2. order) :-0.3195416E-03 (-0.1166371E-03)
number of electron 962.0000053 magnetization
augmentation part -2.8411342 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2666
2.6876 2.1526 1.0836 1.0836 0.8784 0.8784 1.0606 1.0606 1.0423 0.7382
free energy = -0.147067556881E+04 energy without entropy= -0.147069638801E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) :-0.6428984E-03 (-0.7007781E-04)
number of electron 962.0000053 magnetization
augmentation part -2.8377249 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2328
2.7203 2.0362 1.0731 1.0731 0.8812 0.8812 1.2331 1.0751 1.0751 0.8168
0.6952
free energy = -0.147067621171E+04 energy without entropy= -0.147069703361E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
eigenvalue-minimisations : 2936
total energy-change (2. order) :-0.4742616E-03 (-0.2537868E-04)
number of electron 962.0000053 magnetization
augmentation part -2.8398572 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3170
2.9916 2.3242 1.4657 1.4657 1.0427 1.0427 0.8913 0.8913 0.9809 0.9809
0.9816 0.7452
free energy = -0.147067668597E+04 energy without entropy= -0.147069751116E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 2880
total energy-change (2. order) :-0.6135543E-03 (-0.1372578E-04)
number of electron 962.0000053 magnetization
augmentation part -2.8394675 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3942
3.9044 2.5007 1.9289 1.0221 1.0221 0.8915 0.8915 1.1960 1.1960 1.0358
0.9020 0.9020 0.7320
free energy = -0.147067729952E+04 energy without entropy= -0.147069812703E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 15) ---------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) :-0.4364818E-03 (-0.1002187E-04)
number of electron 962.0000053 magnetization
augmentation part -2.8383140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4651
4.7673 2.5864 1.8624 1.4270 1.4270 1.0231 1.0231 0.8937 0.8937 1.0785
0.9561 0.9561 0.8742 0.7430
free energy = -0.147067773600E+04 energy without entropy= -0.147069856548E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 16) ---------------------------------------
eigenvalue-minimisations : 2864
total energy-change (2. order) :-0.1947699E-03 (-0.5836388E-05)
number of electron 962.0000053 magnetization
augmentation part -2.8374157 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4448
5.0526 2.5862 1.9401 1.4908 1.4908 1.0211 1.0211 0.8937 0.8937 1.0285
0.7415 0.9038 0.9038 0.8523 0.8523
free energy = -0.147067793077E+04 energy without entropy= -0.147069876069E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 17) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.6947822E-04 (-0.7221022E-06)
number of electron 962.0000053 magnetization
augmentation part -2.8375997 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4715
5.1114 2.6206 1.9894 1.9894 1.2228 1.2228 1.0116 1.0116 0.8930 0.8930
1.0627 1.0627 0.9941 0.7398 0.8595 0.8595
free energy = -0.147067800025E+04 energy without entropy= -0.147069882999E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 18) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.7931610E-04 (-0.7713120E-06)
number of electron 962.0000053 magnetization
augmentation part -2.8376050 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5035
5.6354 2.6842 2.2020 2.2020 1.2794 1.2794 1.0201 1.0201 0.9946 0.9946
0.9968 0.7453 0.8641 0.8864 0.8864 0.9345 0.9345
free energy = -0.147067807957E+04 energy without entropy= -0.147069890891E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 19) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.5530842E-04 (-0.5671554E-06)
number of electron 962.0000053 magnetization
augmentation part -2.8377400 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5459
6.0776 3.0481 2.4541 1.6649 1.5420 1.5420 1.1002 1.1002 1.0387 1.0387
0.8916 0.8916 0.9860 0.9860 0.9535 0.9535 0.7423 0.8158
free energy = -0.147067813488E+04 energy without entropy= -0.147069896419E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 20) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2606836E-04 (-0.5391403E-06)
number of electron 962.0000053 magnetization
augmentation part -2.8381095 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5431
6.5527 3.1472 2.5352 1.7605 1.7605 1.0783 1.0783 1.0804 1.0804 0.8915
0.8915 1.1038 1.1038 0.9552 0.9552 0.9308 0.7430 0.8353 0.8353
free energy = -0.147067816094E+04 energy without entropy= -0.147069899037E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 21) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.8267074E-05 (-0.1987741E-06)
number of electron 962.0000053 magnetization
augmentation part -2.8381095 magnetization
free energy = -0.147067816921E+04 energy without entropy= -0.147069899871E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
1 -87.5636 2 -87.5630 3 -87.5620 4 -87.5575 5 -87.6937
6 -87.6979 7 -87.6229 8 -87.6959 9 -87.4793 10 -87.5128
11 -87.4778 12 -87.4882 13 -87.5717 14 -87.5624 15 -87.5629
16 -87.5606 17 -87.5636 18 -87.5624 19 -87.5610 20 -87.5611
21 -87.6488 22 -87.7043 23 -87.5696 24 -87.7020 25 -87.4816
26 -87.4974 27 -87.4785 28 -87.4867 29 -87.5658 30 -87.5632
31 -87.5550 32 -87.5617 33 -87.5630 34 -87.5619 35 -87.5608
36 -87.5588 37 -87.6547 38 -87.7031 39 -87.5840 40 -87.7016
41 -87.4799 42 -87.4828 43 -87.4760 44 -87.4672 45 -87.5629
46 -87.5625 47 -87.5570 48 -87.5615 49 -87.5643 50 -87.5644
51 -87.5617 52 -87.5609 53 -87.6992 54 -87.6982 55 -87.6291
56 -87.6971 57 -87.4795 58 -87.5148 59 -87.4779 60 -87.4917
61 -87.5732 62 -87.5627 63 -87.5614 64 -87.5613 65 -87.5621
66 -87.5596 67 -87.5585 68 -87.5605 69 -87.5950 70 -87.7033
71 -87.4685 72 -87.7025 73 -87.4809 74 -87.4819 75 -87.4790
76 -87.4847 77 -87.5606 78 -87.5623 79 -87.5454 80 -87.5616
81 -87.5628 82 -87.5615 83 -87.5621 84 -87.5543 85 -87.6632
86 -87.7022 87 -87.5970 88 -87.7047 89 -87.4796 90 -87.4810
91 -87.4767 92 -87.4330 93 -87.5611 94 -87.5623 95 -87.5614
96 -87.5606 97 -87.5645 98 -87.5653 99 -87.5616 100 -87.5596
101 -87.6972 102 -87.6987 103 -87.6245 104 -87.6969 105 -87.4798
106 -87.5144 107 -87.4781 108 -87.4893 109 -87.5741 110 -87.5628
111 -87.5611 112 -87.5611 113 -87.5605 114 -87.5571 115 -87.5599
116 -87.5606 117 -87.5172 118 -87.7049 119 -87.5212 120 -87.7029
121 -87.4811 122 -87.4601 123 -87.4795 124 -87.4834 125 -87.5543
126 -87.5617 127 -87.5505 128 -87.5616 129 -87.5633 130 -87.5621
131 -87.5616 132 -87.5566 133 -87.6686 134 -87.7059 135 -87.5901
136 -87.7051 137 -87.4808 138 -87.4874 139 -87.4765 140 -87.4571
141 -87.5648 142 -87.5628 143 -87.5596 144 -87.5613 145 -88.1289
146 -88.0102 147 -74.8669 148 -75.0881 149 -74.6028 150 -75.0929
151 -74.8306 152 -75.0958 153 -74.5810 154 -75.1035 155 -74.8171
156 -75.0886 157 -74.5467 158 -75.1018 159 -74.8740 160 -75.0881
161 -74.6260 162 -75.0945 163 -74.8861 164 -75.0939 165 -74.4466
166 -75.1034 167 -74.8236 168 -75.0846 169 -74.5672 170 -75.1053
171 -74.8729 172 -75.0887 173 -74.6191 174 -75.0952 175 -74.7368
176 -75.0965 177 -74.4892 178 -75.1042 179 -74.8438 180 -75.0918
181 -74.5646 182 -75.1069 183 -74.4748 184 -74.2872 185 -74.1775
186 -74.3681 187 -74.6465 188 -74.4176 189 -38.0923 190 -39.8357
191 -37.6173 192 -39.8437 193 -37.9952 194 -39.8473 195 -37.6085
196 -39.8561 197 -38.0436 198 -39.8392 199 -37.5464 200 -39.8540
201 -38.0947 202 -39.8374 203 -37.6764 204 -39.8465 205 -38.1755
206 -39.8476 207 -37.5620 208 -39.8576 209 -38.0294 210 -39.8419
211 -37.5774 212 -39.8654 213 -38.1021 214 -39.8370 215 -37.6450
216 -39.8446 217 -37.8632 218 -39.8504 219 -37.3960 220 -39.8568
221 -38.0676 222 -39.8459 223 -37.6318 224 -39.8568 225 -36.3658
226 -36.3056 227 -36.0593 228 -36.1744 229 -36.6614 230 -36.5289
231 -35.9329 232 -35.9036 233 -36.1410 234 -36.2040 235 -35.7123
236 -35.6152 237 -35.4491 238 -35.3411 239 -35.4538 240 -35.7910
241 -35.6552 242 -35.6709 243 -35.7263 244 -35.4688 245 -36.4796
246 -36.3470 247 -35.7053 248 -36.0339 249 -36.6768 250 -36.4646
251 -35.8541 252 -35.8355 253 -36.1108 254 -36.1128 255 -35.2232
256 -35.1775 257 -35.2697 258 -34.9591 259 -51.8568 260 -51.5924
261 -53.9531 262 -52.2360 263 -53.4319 264 -52.2908 265 -53.6140
266 -51.9413 267 -53.6865 268 -51.9947 269 -53.8618 270 -52.1066
271 -53.4880 272 -52.3407
E-fermi : 1.6438 XC(G=0): -6.6918 alpha+bet : -7.1565
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FORCE on cell =-STRESS in cart. coord. units (eV):
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0.227E+02 -.112E+03 0.322E+02 -.233E+02 0.116E+03 -.339E+02 0.483E+00 -.488E+01 0.159E+01 0.395E-05 0.197E-03 -.312E-04
0.696E+02 -.586E+02 -.322E+02 -.733E+02 0.579E+02 0.349E+02 0.387E+01 0.642E+00 -.330E+01 -.101E-03 0.102E-04 0.135E-03
-.660E+02 -.689E+02 0.257E+02 0.699E+02 0.702E+02 -.284E+02 -.396E+01 -.106E+01 0.329E+01 0.112E-03 0.688E-04 -.164E-04
-.337E+02 -.566E+01 -.226E+02 0.346E+02 0.112E+01 0.236E+02 -.831E+00 0.510E+01 -.820E+00 0.537E-04 -.138E-03 0.750E-04
0.906E+02 -.283E+03 0.264E+02 -.907E+02 0.280E+03 -.289E+02 -.178E+00 0.247E+01 0.231E+01 -.669E-04 0.168E-03 0.765E-04
-.918E+02 -.211E+03 -.233E+02 0.920E+02 0.212E+03 0.269E+02 0.984E-01 -.160E+01 -.339E+01 0.357E-03 0.260E-04 0.320E-03
-.197E+03 -.130E+03 0.729E+02 0.198E+03 0.136E+03 -.769E+02 -.355E+01 -.413E+01 0.504E+01 0.326E-03 -.242E-03 0.234E-03
-.392E+02 -.153E+03 0.118E+02 0.406E+02 0.153E+03 -.119E+02 0.149E+01 0.644E+00 -.108E+01 0.544E-03 -.688E-03 0.134E-03
0.116E+03 -.157E+03 -.133E+02 -.119E+03 0.163E+03 0.111E+02 -.643E+00 -.687E+01 0.225E+01 0.571E-04 -.685E-03 0.263E-03
0.161E+03 -.619E+02 -.690E+02 -.160E+03 0.612E+02 0.688E+02 0.243E+01 -.940E-01 -.975E+00 -.495E-03 -.476E-03 0.298E-03
0.378E+02 -.172E+03 -.238E+03 -.434E+02 0.169E+03 0.241E+03 0.519E+01 0.355E+01 -.294E+01 0.569E-03 0.205E-03 -.278E-03
0.133E+03 -.165E+03 -.783E+02 -.134E+03 0.165E+03 0.775E+02 -.197E+00 -.103E+00 0.907E+00 0.152E-03 -.856E-04 -.106E-03
-.197E+03 -.218E+03 0.134E+03 0.203E+03 0.219E+03 -.138E+03 -.580E+01 -.613E+00 0.416E+01 -.306E-03 -.320E-03 0.445E-03
-.166E+03 -.357E+03 0.122E+03 0.166E+03 0.358E+03 -.122E+03 0.120E+01 -.394E+00 -.150E+00 -.408E-04 0.471E-03 0.145E-03
0.190E+03 -.300E+03 -.669E+02 -.196E+03 0.302E+03 0.672E+02 0.713E+01 -.121E+01 -.245E+01 0.603E-03 -.430E-03 0.404E-03
0.193E+03 -.302E+03 0.119E+03 -.194E+03 0.301E+03 -.119E+03 -.175E+01 0.224E+00 0.159E+01 0.205E-03 -.115E-03 0.320E-03
0.860E+02 -.323E+03 0.185E+03 -.918E+02 0.324E+03 -.190E+03 0.633E+01 0.114E+01 0.324E+01 0.637E-03 0.287E-03 0.589E-03
0.100E+02 -.284E+03 0.213E+03 -.991E+01 0.284E+03 -.212E+03 -.919E+00 -.453E+00 0.159E+01 0.171E-03 0.621E-03 0.873E-04
-----------------------------------------------------------------------------------------------
-.528E+02 -.412E+02 0.698E+02 -.183E-12 -.142E-11 0.117E-11 0.526E+02 0.409E+02 -.698E+02 0.525E-02 -.427E-02 0.940E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.60079 10.26713 2.41792 0.003378 -0.012860 0.050229
10.60079 12.20059 1.05075 0.005222 0.011498 -0.063840
0.93346 10.26713 3.78509 -0.011618 -0.012249 -0.038072
0.93346 12.20059 16.08959 -0.006303 0.014608 0.053760
10.59052 18.08383 2.52755 0.237727 -1.575793 -1.110180
10.60823 4.35222 1.01674 0.056534 2.348809 -0.488435
0.93959 18.08154 3.67154 -0.260143 -1.918239 1.039396
0.94019 4.35402 16.12273 0.076580 2.324008 0.475477
10.60385 6.38021 2.42867 0.042925 -0.433576 -0.348073
10.60100 16.09434 1.02367 -0.065367 0.469999 0.537062
0.93545 6.38069 3.77434 0.050135 -0.427269 0.350708
0.93187 16.09291 16.11362 0.000705 0.465477 -0.585970
10.60079 14.13406 2.41792 -0.001119 0.288935 0.023724
10.60079 8.33366 1.05075 0.012327 -0.206835 -0.035763
0.93346 14.13406 3.78509 -0.018588 0.275044 -0.012283
0.93346 8.33366 16.08959 0.003545 -0.207443 0.028798
10.60079 10.26713 7.88659 -0.010776 -0.013077 0.046824
10.60079 12.20059 6.51942 0.001930 0.018762 -0.056775
0.93346 10.26713 9.25376 0.000601 -0.016489 -0.042543
0.93346 12.20059 5.15225 0.004691 0.007088 0.041869
10.59026 18.08191 7.99949 0.232628 -1.574413 -1.114136
10.60812 4.35273 6.48555 0.057976 2.314259 -0.483168
0.93963 18.08123 9.13859 -0.312052 -1.985523 1.072818
0.94072 4.35398 5.18519 0.073552 2.318615 0.471435
10.60352 6.38033 7.89703 0.045808 -0.432779 -0.345126
10.60113 16.09551 6.49203 -0.065764 0.475514 0.543289
0.93617 6.38041 9.24277 0.050174 -0.419722 0.340578
0.93228 16.09145 5.17681 0.006382 0.467600 -0.576193
10.60079 14.13406 7.88659 -0.010578 0.293784 0.016659
10.60079 8.33366 6.51942 0.008912 -0.202517 -0.033952
0.93346 14.13406 9.25376 -0.008251 0.283125 -0.009448
0.93346 8.33366 5.15225 0.012300 -0.205021 0.027077
10.60079 10.26713 13.35526 0.002787 -0.014093 0.042667
10.60079 12.20059 11.98809 -0.005420 0.016019 -0.048264
0.93346 10.26713 14.72243 0.006313 -0.014747 -0.033880
0.93346 12.20059 10.62092 0.002525 0.012336 0.043117
10.59091 18.08507 13.46483 0.219525 -1.661939 -1.106840
10.60779 4.35279 11.95447 0.068411 2.315313 -0.486501
0.93935 18.08391 14.60870 -0.256288 -2.007254 1.013759
0.94053 4.35427 10.65404 0.072488 2.305846 0.471334
10.60416 6.38042 13.36578 0.051377 -0.432108 -0.339244
10.60026 16.09358 11.96157 -0.055345 0.473563 0.536696
0.93661 6.38026 14.71249 0.052332 -0.431223 0.340741
0.93164 16.09355 10.64627 -0.006969 0.466696 -0.567094
10.60079 14.13406 13.35526 -0.000046 0.294221 0.022206
10.60079 8.33366 11.98809 0.003920 -0.209373 -0.035315
0.93346 14.13406 14.72243 -0.000274 0.265980 -0.000625
0.93346 8.33366 10.62092 0.009462 -0.203531 0.026087
2.86693 10.26713 2.41792 0.004694 -0.013010 0.050576
2.86693 12.20059 1.05075 0.000996 0.012337 -0.064443
4.80039 10.26713 3.78509 -0.011362 -0.012119 -0.038013
4.80039 12.20059 16.08959 -0.004374 0.014712 0.054503
2.85724 18.08322 2.52776 0.237500 -1.542954 -1.112348
2.87429 4.35230 1.01669 0.055630 2.343842 -0.484910
4.80693 18.08232 3.67279 -0.260066 -1.941638 1.033209
4.80711 4.35413 16.12284 0.076505 2.314242 0.471773
2.87002 6.38023 2.42871 0.042642 -0.433446 -0.347967
2.86687 16.09425 1.02351 -0.063535 0.469860 0.538490
4.80240 6.38069 3.77435 0.050164 -0.427092 0.350509
4.79889 16.09281 16.11404 0.000493 0.464609 -0.585368
2.86693 14.13406 2.41792 0.002152 0.289802 0.024885
2.86693 8.33366 1.05075 0.011966 -0.206946 -0.035903
4.80039 14.13406 3.78509 -0.020643 0.278547 -0.012236
4.80039 8.33366 16.08959 0.003742 -0.207374 0.029581
2.86693 10.26713 7.88659 -0.010078 -0.013427 0.044248
2.86693 12.20059 6.51942 0.000489 0.018883 -0.051825
4.80039 10.26713 9.25376 0.000927 -0.017398 -0.038900
4.80039 12.20059 5.15225 0.004435 0.007543 0.042642
2.85752 18.07064 8.00046 0.205959 -2.232603 -0.995135
2.87425 4.35276 6.48556 0.057564 2.315862 -0.483325
4.80469 18.07822 9.14405 -0.300059 -2.366102 1.030652
4.80760 4.35407 5.18522 0.073888 2.308974 0.468084
2.86963 6.38032 7.89700 0.046026 -0.432728 -0.345691
2.86647 16.09608 6.49228 -0.061008 0.440913 0.541446
4.80312 6.38034 9.24276 0.049962 -0.418749 0.339857
4.79958 16.09147 5.17694 0.012487 0.467174 -0.560581
2.86693 14.13406 7.88659 -0.007942 0.292908 0.005523
2.86693 8.33366 6.51942 0.009153 -0.202613 -0.032590
4.80039 14.13406 9.25376 -0.007478 0.278999 0.002246
4.80039 8.33366 5.15225 0.012179 -0.204743 0.027447
2.86693 10.26713 13.35526 0.001139 -0.013990 0.042420
2.86693 12.20059 11.98809 -0.002714 0.016279 -0.048387
4.80039 10.26713 14.72243 0.006118 -0.014954 -0.034902
4.80039 12.20059 10.62092 0.001848 0.012970 0.035570
2.85681 18.08383 13.46481 0.230909 -1.577774 -1.124628
2.87381 4.35300 11.95442 0.068200 2.301667 -0.480522
4.80637 18.08291 14.60830 -0.263837 -1.952607 1.027808
4.80731 4.35481 10.65420 0.069713 2.265713 0.457883
2.87032 6.38042 13.36579 0.050569 -0.431467 -0.339366
2.86810 16.09315 11.96120 -0.059398 0.468518 0.534457
4.80350 6.38030 14.71243 0.052410 -0.431202 0.341270
4.79773 16.09437 10.64375 -0.014647 0.447728 -0.554684
2.86693 14.13406 13.35526 -0.011397 0.295310 0.023380
2.86693 8.33366 11.98809 0.004781 -0.209346 -0.035166
4.80039 14.13406 14.72243 -0.002972 0.272260 -0.004307
4.80039 8.33366 10.62092 0.009535 -0.203916 0.024341
6.73386 10.26713 2.41792 0.003821 -0.013105 0.050829
6.73386 12.20059 1.05075 0.003611 0.012193 -0.064005
8.66732 10.26713 3.78509 -0.010081 -0.012333 -0.037901
8.66732 12.20059 16.08959 -0.003849 0.014874 0.054333
6.72375 18.08353 2.52768 0.236164 -1.565502 -1.110392
6.74128 4.35228 1.01669 0.056711 2.342647 -0.486007
8.67351 18.08144 3.67207 -0.261092 -1.951320 1.030049
8.67408 4.35404 16.12278 0.076922 2.321443 0.474643
6.73692 6.38024 2.42871 0.042992 -0.433565 -0.347902
6.73403 16.09431 1.02367 -0.064923 0.468937 0.539718
8.66935 6.38069 3.77435 0.050176 -0.427185 0.350558
8.66555 16.09295 16.11386 0.004906 0.463094 -0.583437
6.73386 14.13406 2.41792 -0.000678 0.291736 0.026029
6.73386 8.33366 1.05075 0.012358 -0.206702 -0.036133
8.66732 14.13406 3.78509 -0.009879 0.277648 -0.012477
8.66732 8.33366 16.08959 0.003721 -0.207409 0.029293
6.73386 10.26713 7.88659 -0.010820 -0.014073 0.041952
6.73386 12.20059 6.51942 0.002429 0.019463 -0.047274
8.66732 10.26713 9.25376 -0.000340 -0.017048 -0.040862
8.66732 12.20059 5.15225 0.001931 0.007405 0.041921
6.72040 18.07905 7.99993 0.138471 -2.936071 -0.851666
6.74116 4.35296 6.48554 0.057411 2.298668 -0.478031
8.67200 18.08288 9.14019 -0.243742 -2.160546 1.013662
8.67458 4.35403 5.18521 0.073366 2.313701 0.470331
6.73655 6.38028 7.89695 0.045694 -0.432551 -0.345538
6.73410 16.09716 6.49448 -0.063595 0.454209 0.537607
8.66995 6.38039 9.24272 0.050487 -0.419265 0.340375
8.66502 16.09140 5.17678 0.003972 0.464381 -0.564621
6.73386 14.13406 7.88659 -0.011009 0.295040 -0.000760
6.73386 8.33366 6.51942 0.009292 -0.202668 -0.031616
8.66732 14.13406 9.25376 -0.011986 0.279331 -0.004291
8.66732 8.33366 5.15225 0.011213 -0.204729 0.027334
6.73386 10.26713 13.35526 0.002606 -0.013861 0.043118
6.73386 12.20059 11.98809 -0.005422 0.016239 -0.049597
8.66732 10.26713 14.72243 0.005810 -0.014975 -0.034420
8.66732 12.20059 10.62092 0.004618 0.012523 0.039645
6.72424 18.08062 13.46549 0.230676 -1.562250 -1.129423
6.74072 4.35316 11.95428 0.068487 2.290402 -0.477018
8.67335 18.08300 14.60861 -0.253019 -1.996247 1.019952
8.67439 4.35462 10.65418 0.072710 2.276876 0.461518
6.73726 6.38045 13.36588 0.050981 -0.431631 -0.339423
6.73322 16.09366 11.96037 -0.060647 0.466579 0.519553
8.67049 6.38028 14.71246 0.052537 -0.431498 0.341162
8.66696 16.09386 10.64494 0.002880 0.462426 -0.575671
6.73386 14.13406 13.35526 0.001962 0.296758 0.017729
6.73386 8.33366 11.98809 0.003898 -0.209325 -0.035775
8.66732 14.13406 14.72243 -0.003263 0.270419 -0.002294
8.66732 8.33366 10.62092 0.009891 -0.203720 0.025330
6.27518 22.89354 7.04329 -0.610787 3.242480 0.651291
7.97061 25.09033 11.04212 -1.899883 0.244301 -3.025957
10.62112 19.75150 2.31023 -1.132540 1.472044 -0.895028
10.63543 2.81419 1.54003 -2.341571 -0.446603 1.039535
0.93639 19.71896 3.90213 -1.676134 1.922837 0.888305
0.96674 2.81578 15.59813 -2.394193 -0.438865 -0.882294
10.62005 19.75058 7.77755 -1.209131 1.451125 -0.880077
10.63513 2.81320 7.00903 -2.347253 -0.425927 1.029957
0.93472 19.71865 9.36878 -1.610548 1.920003 0.850767
0.96654 2.81521 4.66127 -2.390999 -0.447907 -0.876431
10.61923 19.74708 13.24871 -1.087870 1.543849 -0.926985
10.63539 2.81358 12.47700 -2.359287 -0.423092 1.030554
0.93636 19.71539 14.83803 -1.699266 2.033066 0.889155
0.96624 2.81486 10.12952 -2.391645 -0.426335 -0.871278
2.88674 19.75289 2.30936 -1.145494 1.449517 -0.889896
2.90159 2.81404 1.54004 -2.345357 -0.440512 1.037182
4.80274 19.72022 3.89922 -1.634062 1.935175 0.902273
4.83360 2.81551 15.59799 -2.392373 -0.432466 -0.880484
2.87540 19.70935 7.78306 -1.247450 1.718514 -1.059243
2.90132 2.81335 7.00901 -2.349342 -0.424371 1.030166
4.79562 19.69349 9.38964 -1.797583 2.230741 1.010490
4.83348 2.81492 4.66131 -2.396633 -0.439279 -0.871814
2.88674 19.75096 13.24684 -1.143539 1.477598 -0.900261
2.90162 2.81343 12.47705 -2.374843 -0.400792 1.025558
4.80310 19.71762 14.83785 -1.669403 1.961440 0.880548
4.83297 2.81365 10.12950 -2.401013 -0.399690 -0.855069
6.75399 19.75191 2.30934 -1.141181 1.473921 -0.898308
6.76850 2.81401 1.54003 -2.344198 -0.441524 1.036835
8.66976 19.71852 3.89957 -1.663966 1.941997 0.895325
8.70053 2.81566 15.59801 -2.389186 -0.440600 -0.883718
6.72532 19.68460 7.81313 -1.017174 2.566953 -1.092339
6.76808 2.81280 7.00924 -2.344792 -0.415977 1.026908
8.67417 19.70859 9.37514 -1.907883 2.190652 0.764907
8.70038 2.81504 4.66134 -2.392441 -0.444669 -0.873665
6.75247 19.74904 13.24640 -1.163992 1.436825 -0.903951
6.76830 2.81286 12.47694 -2.359704 -0.408297 1.020848
8.66864 19.71572 14.83800 -1.618226 1.968586 0.927317
8.69979 2.81389 10.12938 -2.381791 -0.419797 -0.862968
9.30131 26.04151 10.84962 1.342503 0.893989 -0.149402
8.16812 23.93657 12.14358 0.039274 -0.804216 1.890980
6.47787 25.93086 11.32363 0.454730 -0.314023 0.499334
6.24392 23.76439 5.55927 0.870260 -0.335210 0.495712
4.93137 21.99021 7.28665 -1.607412 -0.898408 0.297312
7.65471 22.07784 7.19116 1.234310 -1.020386 -0.458027
9.72197 20.17583 2.58607 1.202148 -0.831607 -0.249782
11.46051 2.38867 1.57069 2.219462 -1.218420 0.198425
-0.00541 20.07784 3.55282 1.722213 -0.681600 0.379530
1.79339 2.40204 15.51264 2.252043 -1.197073 -0.347938
9.71645 20.17326 8.06023 1.258079 -0.892351 -0.213558
11.46094 2.38912 7.03944 2.226315 -1.210248 0.198477
-0.00538 20.07797 9.02543 1.675885 -0.661854 0.400385
1.79364 2.40236 4.57515 2.250138 -1.189846 -0.349485
9.72495 20.17932 13.52232 1.180436 -0.811361 -0.249233
11.46051 2.38870 12.50854 2.235618 -1.222044 0.204701
-0.00513 20.07984 14.49105 1.744818 -0.685632 0.399266
1.79367 2.40248 10.04414 2.250064 -1.187912 -0.343536
1.98669 20.17550 2.58632 1.201323 -0.838715 -0.245350
3.72672 2.38875 1.57072 2.223404 -1.218972 0.198716
3.86188 20.07495 3.55210 1.666282 -0.676532 0.337460
5.66051 2.40217 15.51278 2.251213 -1.192929 -0.345402
1.98198 20.15419 8.06572 1.188229 -1.140334 -0.133963
3.72707 2.38927 7.03932 2.228194 -1.212377 0.198237
3.87430 20.07831 9.02604 1.806687 -0.767886 0.528903
5.66065 2.40244 4.57505 2.255767 -1.191280 -0.350770
1.98790 20.17675 13.52444 1.212221 -0.833732 -0.246230
3.72669 2.38906 12.50867 2.249896 -1.229786 0.205460
3.86148 20.07848 14.49155 1.715223 -0.676287 0.388623
5.66127 2.40331 10.04409 2.262664 -1.179343 -0.345206
5.85461 20.17520 2.58691 1.201480 -0.843573 -0.246201
7.59364 2.38870 1.57071 2.222278 -1.218703 0.198940
7.72824 20.07759 3.55357 1.699172 -0.685421 0.359119
9.52735 2.40200 15.51270 2.247668 -1.192938 -0.345465
5.85171 20.18822 8.03434 1.096965 -0.820650 -0.379016
7.59436 2.38951 7.03913 2.225441 -1.204705 0.195006
7.72893 20.07821 9.01114 1.911503 -0.749240 0.444190
9.52753 2.40236 4.57508 2.251508 -1.189771 -0.350611
5.85263 20.17264 13.52568 1.198216 -0.872592 -0.237097
7.59409 2.38925 12.50872 2.237804 -1.213469 0.205147
7.73142 20.07700 14.49464 1.668780 -0.667262 0.399334
9.52817 2.40283 10.04424 2.241485 -1.174331 -0.341276
10.35262 27.87917 10.13996 1.436764 -0.984342 0.552711
9.43363 26.93557 8.91053 0.603106 -0.660297 -0.517603
8.13246 28.98228 9.56775 0.620040 0.266851 -0.068428
8.24151 28.36464 11.25742 0.232742 0.243476 0.416381
7.56503 27.44551 9.92970 -0.742209 -0.598584 -0.602855
6.65155 27.92383 11.20831 0.978927 1.529076 0.893481
6.03613 27.20313 9.75241 -0.341397 -0.084033 -0.154697
4.60382 28.82277 10.77906 -0.162699 -0.310226 0.126218
4.69532 27.93796 12.32224 -0.670337 0.135195 1.587822
3.89426 27.17686 10.89351 -2.077409 -0.919722 -0.246810
7.27230 22.24606 13.20233 0.791806 0.519040 -0.228454
6.47043 23.82336 13.36673 0.077761 0.100673 0.070300
5.17265 22.34648 11.80679 0.084010 -0.098389 0.191180
6.63452 22.15053 10.79931 -0.157513 -0.099843 0.094628
5.84863 23.74161 10.97140 -0.220552 -0.121409 0.029294
9.79783 21.88905 6.79657 -0.866903 -0.184074 0.370836
8.70976 21.94913 5.40270 -0.033183 -0.152279 -0.111336
9.85137 24.16081 5.71543 0.239461 -0.047735 -0.217933
9.23740 24.23180 7.36611 0.299607 0.096657 -0.097984
8.10802 24.30424 5.99897 0.168551 0.265462 -0.129878
2.73723 21.72681 7.53224 0.474430 -1.112652 1.086896
3.41641 23.30279 7.97368 0.086031 0.511664 0.911364
2.19426 23.44230 5.75556 0.170865 -0.880793 0.512101
3.33253 22.13224 5.18672 -0.243064 -0.502140 -0.211452
3.84501 23.65658 5.82282 0.703296 1.477673 -0.246285
4.72690 22.98542 4.62310 -0.941153 -1.705580 -0.501849
4.50194 24.69320 4.96983 0.384650 0.055031 -0.188816
4.37623 24.18279 2.64161 0.524550 0.039855 0.263138
5.98483 23.42004 2.72421 1.048284 -0.697891 -1.097842
5.80176 25.18646 3.03638 0.846364 1.275642 -0.760891
6.27990 25.25387 8.19095 -0.066768 -0.344885 -0.147401
5.53249 24.05335 9.24927 0.135504 -0.022591 -0.593662
8.52208 24.31502 8.66631 -0.098564 0.236964 0.517457
7.86437 22.99499 9.55010 0.107091 0.557877 0.218253
6.38276 24.20106 8.53919 -0.226820 0.020719 -0.200766
7.69693 24.07906 9.35559 0.279003 0.171547 0.191352
9.54368 27.18495 9.95744 -2.670141 1.154546 0.952945
8.30741 28.10962 10.21073 2.842445 0.111819 -1.144141
6.02878 27.19377 10.84882 -3.685671 -0.527942 0.071854
4.60327 27.83387 11.27779 3.214592 -0.758420 -1.214415
7.01576 23.18021 12.65984 -0.355745 0.255234 -0.341156
6.11670 22.82010 11.49642 -0.376424 -0.241915 0.185058
8.85559 22.34959 6.41283 -0.087778 0.581345 -0.333338
9.03043 23.84987 6.36738 0.519712 0.175421 -0.357521
3.50517 22.44115 7.34210 0.614821 0.673244 -2.140759
3.16668 22.90005 5.92586 -2.499132 -0.257234 1.699087
5.19818 23.90078 4.62655 0.494651 1.984671 -1.880067
5.39632 24.21485 3.09546 -0.807055 -0.482495 2.293829
-----------------------------------------------------------------------------------
total drift: -0.257951 -0.256649 0.037664
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1470.6781692116 eV
energy without entropy= -1470.6989987068 energy(sigma->0) = -1470.68511238
d Force = 0.7522335E+01[-0.921E+01, 0.243E+02] d Energy = 0.7647373E+01-0.125E+00
d Force =-0.6191415E+03[-0.635E+03,-0.603E+03] d Ewald =-0.6210994E+03 0.196E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -7.647373 1 .order -7.522335 -24.255351 9.210680
(g-gl).g = 0.270E+02 g.g = 0.270E+02 gl.gl = 0.620E+02
g(Force) = 0.270E+02 g(Stress)= 0.000E+00 ortho = 0.241E-01
gamma = 0.43608
trial = 0.89642
opt step = 0.65367 (harmonic = 0.64971) maximal distance =0.14385470
next E = -1471.922803 (d E = -8.89201)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) :-0.4980377E-01 (-0.4083289E+02)
number of electron 961.9999909 magnetization
augmentation part -2.8980219 magnetization
free energy = -0.147072796471E+04 energy without entropy= -0.147074903999E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 2864
total energy-change (2. order) :-0.1312224E+01 (-0.1515914E+01)
number of electron 961.9999912 magnetization
augmentation part -3.0287946 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8040
0.8040
free energy = -0.147204018863E+04 energy without entropy= -0.147206160346E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 3136
total energy-change (2. order) : 0.8673726E-01 (-0.3737981E-01)
number of electron 961.9999912 magnetization
augmentation part -3.0271493 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2472
1.2472 1.2472
free energy = -0.147195345136E+04 energy without entropy= -0.147197496342E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 2936
total energy-change (2. order) : 0.4033932E-01 (-0.1975406E-01)
number of electron 961.9999912 magnetization
augmentation part -3.0837381 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2952
1.8693 1.0082 1.0082
free energy = -0.147191311204E+04 energy without entropy= -0.147193466182E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 3080
total energy-change (2. order) :-0.2024228E-02 (-0.7053637E-02)
number of electron 961.9999912 magnetization
augmentation part -3.0942168 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2826
2.3026 0.9959 0.9959 0.8360
free energy = -0.147191513627E+04 energy without entropy= -0.147193668276E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 2928
total energy-change (2. order) :-0.3522682E-03 (-0.1139019E-02)
number of electron 961.9999912 magnetization
augmentation part -3.0787036 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2690
2.2854 0.9544 0.9544 1.0753 1.0753
free energy = -0.147191548854E+04 energy without entropy= -0.147193703183E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 2920
total energy-change (2. order) :-0.9247036E-05 (-0.1595209E-03)
number of electron 961.9999912 magnetization
augmentation part -3.0781141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3456
2.5226 1.3725 1.3725 1.0132 1.0132 0.7793
free energy = -0.147191549778E+04 energy without entropy= -0.147193704639E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 2888
total energy-change (2. order) :-0.2625989E-03 (-0.8314090E-04)
number of electron 961.9999912 magnetization
augmentation part -3.0783251 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3022
2.4798 1.6923 1.1690 0.9206 0.9206 0.9664 0.9664
free energy = -0.147191576038E+04 energy without entropy= -0.147193730132E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 3344
total energy-change (2. order) :-0.1803922E-03 (-0.3946948E-04)
number of electron 961.9999912 magnetization
augmentation part -3.0777737 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
2.5665 1.7821 0.9733 0.9733 1.0737 0.7942 1.0215 1.0215
free energy = -0.147191594077E+04 energy without entropy= -0.147193747738E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 2856
total energy-change (2. order) :-0.1964842E-03 (-0.1947550E-04)
number of electron 961.9999912 magnetization
augmentation part -3.0773954 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2671
2.5509 1.9090 1.1412 1.1412 0.8570 1.0088 1.0088 0.8934 0.8934
free energy = -0.147191613726E+04 energy without entropy= -0.147193767032E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.1628977E-03 (-0.1638295E-05)
number of electron 961.9999912 magnetization
augmentation part -3.0774827 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3801
2.8339 2.3564 1.5318 0.9625 0.9625 1.0699 1.0699 1.2066 0.9668 0.8402
free energy = -0.147191630016E+04 energy without entropy= -0.147193783181E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
eigenvalue-minimisations : 2712
total energy-change (2. order) :-0.2835955E-03 (-0.6834348E-05)
number of electron 961.9999912 magnetization
augmentation part -3.0777274 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3416
2.9825 2.3543 1.6501 0.9018 0.9018 1.0026 1.0026 1.1519 1.1519 0.9172
0.7405
free energy = -0.147191658375E+04 energy without entropy= -0.147193811415E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 13) ---------------------------------------
eigenvalue-minimisations : 2536
total energy-change (2. order) :-0.7184019E-04 (-0.2129875E-05)
number of electron 961.9999912 magnetization
augmentation part -3.0779272 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3073
3.0251 2.4162 1.5436 0.8777 0.8777 1.0253 1.0253 1.1427 1.1427 0.9327
0.8394 0.8394
free energy = -0.147191665559E+04 energy without entropy= -0.147193818558E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 14) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.4057677E-04 (-0.1118471E-05)
number of electron 961.9999912 magnetization
augmentation part -3.0780179 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3356
3.4858 2.4622 1.3639 1.3639 1.0687 1.0687 1.0006 1.0006 0.7842 0.9623
0.9623 0.9198 0.9198
free energy = -0.147191669617E+04 energy without entropy= -0.147193822615E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 15) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.5310743E-04 (-0.9252927E-06)
number of electron 961.9999912 magnetization
augmentation part -3.0777949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3834
3.9116 2.5576 1.6397 1.6397 0.8841 0.8841 1.0076 1.0076 1.1319 1.1319
0.9831 0.9831 0.8149 0.7906
free energy = -0.147191674928E+04 energy without entropy= -0.147193827878E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 16) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.5378086E-04 (-0.9648183E-06)
number of electron 961.9999912 magnetization
augmentation part -3.0775832 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4615
4.9170 2.6223 1.9597 1.4631 1.4631 0.9803 0.9803 0.9323 0.9323 1.0281
1.0281 1.0733 0.8739 0.8739 0.7946
free energy = -0.147191680306E+04 energy without entropy= -0.147193833255E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 17) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2948987E-04 (-0.4124762E-06)
number of electron 961.9999912 magnetization
augmentation part -3.0776880 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4832
5.4845 2.6013 2.2083 1.4853 1.4853 1.0622 1.0622 0.8895 0.8895 1.0644
1.0644 1.0167 0.8947 0.8947 0.8140 0.8140
free energy = -0.147191683255E+04 energy without entropy= -0.147193836204E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 18) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1081880E-04 (-0.5058725E-06)
number of electron 961.9999912 magnetization
augmentation part -3.0778124 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4416
5.5265 2.5876 2.2838 1.4688 1.4688 1.0389 1.0389 0.9198 0.9198 1.0185
1.0185 0.8762 0.8762 1.0002 0.8289 0.8181 0.8181
free energy = -0.147191684337E+04 energy without entropy= -0.147193837295E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 19) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.3546702E-05 (-0.1141327E-06)
number of electron 961.9999912 magnetization
augmentation part -3.0778124 magnetization
free energy = -0.147191684691E+04 energy without entropy= -0.147193837655E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
1 -87.6437 2 -87.6399 3 -87.6422 4 -87.6343 5 -87.7178
6 -87.7554 7 -87.6421 8 -87.7538 9 -87.5547 10 -87.5666
11 -87.5536 12 -87.5419 13 -87.6406 14 -87.6428 15 -87.6318
16 -87.6411 17 -87.6437 18 -87.6395 19 -87.6411 20 -87.6381
21 -87.6701 22 -87.7624 23 -87.5870 24 -87.7603 25 -87.5572
26 -87.5504 27 -87.5545 28 -87.5392 29 -87.6350 30 -87.6436
31 -87.6244 32 -87.6422 33 -87.6431 34 -87.6390 35 -87.6408
36 -87.6358 37 -87.6802 38 -87.7612 39 -87.6049 40 -87.7605
41 -87.5554 42 -87.5369 43 -87.5519 44 -87.5214 45 -87.6321
46 -87.6428 47 -87.6263 48 -87.6420 49 -87.6444 50 -87.6413
51 -87.6418 52 -87.6379 53 -87.7233 54 -87.7559 55 -87.6466
56 -87.7552 57 -87.5549 58 -87.5685 59 -87.5537 60 -87.5457
61 -87.6421 62 -87.6431 63 -87.6299 64 -87.6418 65 -87.6423
66 -87.6370 67 -87.6385 68 -87.6373 69 -87.6204 70 -87.7617
71 -87.4874 72 -87.7609 73 -87.5566 74 -87.5370 75 -87.5550
76 -87.5362 77 -87.6302 78 -87.6428 79 -87.6144 80 -87.6420
81 -87.6430 82 -87.6386 83 -87.6422 84 -87.6311 85 -87.6894
86 -87.7610 87 -87.6183 88 -87.7640 89 -87.5553 90 -87.5357
91 -87.5526 92 -87.4883 93 -87.6307 94 -87.6427 95 -87.6308
96 -87.6410 97 -87.6447 98 -87.6422 99 -87.6417 100 -87.6366
101 -87.7208 102 -87.7563 103 -87.6425 104 -87.7547 105 -87.5552
106 -87.5679 107 -87.5539 108 -87.5431 109 -87.6430 110 -87.6432
111 -87.6298 112 -87.6415 113 -87.6405 114 -87.6340 115 -87.6399
116 -87.6374 117 -87.5388 118 -87.7633 119 -87.5381 120 -87.7611
121 -87.5568 122 -87.5149 123 -87.5554 124 -87.5353 125 -87.6229
126 -87.6421 127 -87.6195 128 -87.6420 129 -87.6435 130 -87.6393
131 -87.6417 132 -87.6335 133 -87.6956 134 -87.7644 135 -87.6108
136 -87.7639 137 -87.5565 138 -87.5416 139 -87.5524 140 -87.5100
141 -87.6343 142 -87.6432 143 -87.6290 144 -87.6417 145 -88.3225
146 -88.1537 147 -74.7901 148 -74.9665 149 -74.5020 150 -74.9743
151 -74.7499 152 -74.9763 153 -74.4718 154 -74.9848 155 -74.7377
156 -74.9690 157 -74.4458 158 -74.9854 159 -74.7988 160 -74.9671
161 -74.5181 162 -74.9765 163 -74.7896 164 -74.9751 165 -74.3373
166 -74.9852 167 -74.7504 168 -74.9678 169 -74.4688 170 -74.9920
171 -74.7960 172 -74.9674 173 -74.5133 174 -74.9762 175 -74.6045
176 -74.9783 177 -74.3783 178 -74.9855 179 -74.7745 180 -74.9743
181 -74.4639 182 -74.9913 183 -74.3089 184 -74.2020 185 -74.0949
186 -74.3098 187 -74.5442 188 -74.3401 189 -38.0222 190 -39.3053
191 -37.4433 192 -39.3160 193 -37.9176 194 -39.3194 195 -37.4209
196 -39.3294 197 -37.9648 198 -39.3089 199 -37.3698 200 -39.3309
201 -38.0292 202 -39.3072 203 -37.4941 204 -39.3196 205 -38.0974
206 -39.3210 207 -37.3643 208 -39.3310 209 -37.9619 210 -39.3139
211 -37.4039 212 -39.3451 213 -38.0332 214 -39.3065 215 -37.4632
216 -39.3166 217 -37.6971 218 -39.3249 219 -37.2167 220 -39.3299
221 -38.0090 222 -39.3182 223 -37.4496 224 -39.3354 225 -36.1587
226 -36.0879 227 -36.0420 228 -35.9998 229 -36.4524 230 -36.2194
231 -35.7531 232 -35.8776 233 -35.9721 234 -36.0172 235 -35.6181
236 -35.5086 237 -35.4622 238 -35.3466 239 -35.4528 240 -35.7232
241 -35.5550 242 -35.6575 243 -35.7280 244 -35.4291 245 -36.3025
246 -36.1539 247 -35.8053 248 -35.8940 249 -36.4584 250 -36.1800
251 -35.7340 252 -35.8390 253 -35.9599 254 -35.9720 255 -35.3793
256 -35.3195 257 -35.4100 258 -35.0872 259 -52.0301 260 -51.7575
261 -53.7894 262 -52.1579 263 -53.4004 264 -52.2616 265 -53.5413
266 -51.9485 267 -53.6257 268 -51.9799 269 -53.7524 270 -52.0308
271 -53.4838 272 -52.3283
E-fermi : 1.5824 XC(G=0): -6.6903 alpha+bet : -7.1565
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.7215 2.00000
2 -19.6978 2.00000
3 -19.6800 2.00000
4 -19.6422 2.00000
5 -19.6204 2.00000
6 -19.6148 2.00000
7 -19.5262 2.00000
8 -19.5259 2.00000
9 -19.5155 2.00000
10 -19.5150 2.00000
11 -19.5094 2.00000
12 -19.5091 2.00000
13 -19.3711 2.00000
14 -19.3607 2.00000
15 -19.3601 2.00000
16 -19.3563 2.00000
17 -19.3559 2.00000
18 -19.3436 2.00000
19 -19.3434 2.00000
20 -19.3326 2.00000
21 -19.3271 2.00000
22 -19.3135 2.00000
23 -19.3088 2.00000
24 -19.3030 2.00000
25 -19.2938 2.00000
26 -19.2849 2.00000
27 -19.2837 2.00000
28 -19.2236 2.00000
29 -19.0906 2.00000
30 -18.7849 2.00000
31 -18.6752 2.00000
32 -18.6034 2.00000
33 -18.4367 2.00000
34 -18.4075 2.00000
35 -18.3984 2.00000
36 -18.3667 2.00000
37 -18.3572 2.00000
38 -18.3461 2.00000
39 -18.3194 2.00000
40 -17.9534 2.00000
41 -17.9139 2.00000
42 -17.8874 2.00000
43 -13.1817 2.00000
44 -13.0938 2.00000
45 -12.5192 2.00000
46 -12.4045 2.00000
47 -12.3749 2.00000
48 -12.2958 2.00000
49 -12.0615 2.00000
50 -10.1836 2.00000
51 -9.9705 2.00000
52 -9.9481 2.00000
53 -9.7817 2.00000
54 -9.7165 2.00000
55 -9.7155 2.00000
56 -9.4849 2.00000
57 -9.3541 2.00000
58 -9.3519 2.00000
59 -9.3120 2.00000
60 -9.2561 2.00000
61 -9.2559 2.00000
62 -9.2252 2.00000
63 -8.9906 2.00000
64 -8.9863 2.00000
65 -8.8956 2.00000
66 -8.8943 2.00000
67 -8.8512 2.00000
68 -8.8508 2.00000
69 -8.8499 2.00000
70 -8.8491 2.00000
71 -8.8207 2.00000
72 -8.7820 2.00000
73 -8.6527 2.00000
74 -8.6493 2.00000
75 -8.6114 2.00000
76 -8.5817 2.00000
77 -8.5811 2.00000
78 -8.5794 2.00000
79 -8.5782 2.00000
80 -8.5396 2.00000
81 -8.5368 2.00000
82 -8.3569 2.00000
83 -8.3401 2.00000
84 -8.3392 2.00000
85 -8.3228 2.00000
86 -8.3217 2.00000
87 -8.3134 2.00000
88 -8.3080 2.00000
89 -8.3047 2.00000
90 -8.2980 2.00000
91 -8.2603 2.00000
92 -8.1211 2.00000
93 -8.1157 2.00000
94 -8.0336 2.00000
95 -8.0328 2.00000
96 -8.0203 2.00000
97 -8.0127 2.00000
98 -8.0096 2.00000
99 -8.0027 2.00000
100 -7.9935 2.00000
101 -7.9861 2.00000
102 -7.8680 2.00000
103 -7.8608 2.00000
104 -7.8570 2.00000
105 -7.8559 2.00000
106 -7.8172 2.00000
107 -7.8170 2.00000
108 -7.7278 2.00000
109 -7.7276 2.00000
110 -7.7247 2.00000
111 -7.7245 2.00000
112 -7.6156 2.00000
113 -7.5884 2.00000
114 -7.5745 2.00000
115 -7.5347 2.00000
116 -7.5299 2.00000
117 -7.5277 2.00000
118 -7.4882 2.00000
119 -7.4824 2.00000
120 -7.4448 2.00000
121 -7.4415 2.00000
122 -7.3282 2.00000
123 -7.3262 2.00000
124 -7.3048 2.00000
125 -7.3013 2.00000
126 -7.2476 2.00000
127 -7.2354 2.00000
128 -7.2253 2.00000
129 -7.2040 2.00000
130 -7.1877 2.00000
131 -7.1755 2.00000
132 -7.1733 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Hartree 48195.06530-31232.33572 42363.08334 284.44651 491.66988 211.92016
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-----------------------------------------------------------------------------------------------
-.598E+02 -.498E+02 0.688E+02 -.492E-12 0.233E-11 -.125E-11 0.596E+02 0.496E+02 -.687E+02 -.786E-02 -.825E-02 0.136E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.60079 10.26713 2.41792 0.003373 -0.011173 0.052964
10.60079 12.20059 1.05075 0.005525 0.012205 -0.069694
0.93346 10.26713 3.78509 -0.011824 -0.010889 -0.041265
0.93346 12.20059 16.08959 -0.006218 0.015004 0.058841
10.59208 18.07384 2.50997 0.134600 -1.161819 -0.647760
10.60696 4.36805 1.02376 0.073669 1.520267 -0.420870
0.93833 18.07165 3.68986 -0.170434 -1.412490 0.592608
0.93903 4.36949 16.11586 0.080246 1.514036 0.413140
10.60327 6.38486 2.42762 0.040052 -0.413531 -0.266692
10.60094 16.08819 1.02735 -0.047311 0.468688 0.374140
0.93507 6.38525 3.77538 0.042604 -0.404007 0.271602
0.93213 16.08717 16.11067 -0.005487 0.460603 -0.423193
10.60079 14.13406 2.41792 -0.002739 0.259820 0.061555
10.60079 8.33366 1.05075 0.011494 -0.182866 -0.055732
0.93346 14.13406 3.78509 -0.016871 0.250877 -0.047483
0.93346 8.33366 16.08959 0.002895 -0.183929 0.048048
10.60079 10.26713 7.88659 -0.010722 -0.011466 0.049597
10.60079 12.20059 6.51942 0.002149 0.019173 -0.062532
0.93346 10.26713 9.25376 0.000362 -0.015115 -0.045784
0.93346 12.20059 5.15225 0.004584 0.008032 0.046840
10.59181 18.07231 7.98130 0.132830 -1.170940 -0.628532
10.60686 4.36852 6.49254 0.072094 1.503703 -0.415363
0.93852 18.07155 9.15714 -0.205584 -1.471512 0.612577
0.93946 4.36951 5.17836 0.083180 1.513043 0.405840
10.60297 6.38497 7.89600 0.043710 -0.414382 -0.265687
10.60106 16.08915 6.49578 -0.043716 0.477687 0.376999
0.93567 6.38502 9.24389 0.039509 -0.403002 0.262094
0.93249 16.08599 5.17376 -0.004293 0.459631 -0.417397
10.60079 14.13406 7.88659 -0.012178 0.265064 0.055187
10.60079 8.33366 6.51942 0.008056 -0.178470 -0.053808
0.93346 14.13406 9.25376 -0.006212 0.256330 -0.045199
0.93346 8.33366 5.15225 0.011760 -0.181655 0.046580
10.60079 10.26713 13.35526 0.002850 -0.012546 0.045424
10.60079 12.20059 11.98809 -0.005251 0.016652 -0.054032
0.93346 10.26713 14.72243 0.006046 -0.013182 -0.037068
0.93346 12.20059 10.62092 0.002427 0.012950 0.048147
10.59241 18.07503 13.44725 0.119020 -1.228753 -0.641598
10.60660 4.36849 11.96139 0.078084 1.508282 -0.421366
0.93822 18.07379 14.62706 -0.175580 -1.486733 0.585326
0.93930 4.36976 10.64721 0.084646 1.500229 0.410166
10.60352 6.38504 13.36476 0.047272 -0.413085 -0.262620
10.60033 16.08756 11.96513 -0.039447 0.468372 0.374990
0.93600 6.38490 14.71338 0.044608 -0.411059 0.262364
0.93198 16.08769 10.64305 -0.016314 0.457430 -0.405613
10.60079 14.13406 13.35526 -0.000730 0.266364 0.059607
10.60079 8.33366 11.98809 0.003019 -0.185527 -0.055137
0.93346 14.13406 14.72243 0.001300 0.240483 -0.035931
0.93346 8.33366 10.62092 0.008836 -0.179576 0.045979
2.86693 10.26713 2.41792 0.004771 -0.011328 0.053345
2.86693 12.20059 1.05075 0.001042 0.013037 -0.070306
4.80039 10.26713 3.78509 -0.011675 -0.010775 -0.040996
4.80039 12.20059 16.08959 -0.004547 0.015235 0.059697
2.85870 18.07327 2.51015 0.135446 -1.138450 -0.648695
2.87304 4.36812 1.02372 0.073595 1.516478 -0.419225
4.80561 18.07231 3.69091 -0.172053 -1.428001 0.591096
4.80595 4.36960 16.11595 0.080074 1.507409 0.410788
2.86944 6.38487 2.42764 0.039899 -0.413399 -0.266564
2.86685 16.08812 1.02722 -0.045512 0.467500 0.375152
4.80201 6.38525 3.77539 0.042644 -0.403830 0.271481
4.79914 16.08709 16.11102 -0.005505 0.459460 -0.421788
2.86693 14.13406 2.41792 0.000961 0.260812 0.062807
2.86693 8.33366 1.05075 0.011082 -0.182941 -0.055901
4.80039 14.13406 3.78509 -0.019045 0.254053 -0.046870
4.80039 8.33366 16.08959 0.003067 -0.183874 0.048916
2.86693 10.26713 7.88659 -0.010046 -0.011830 0.047374
2.86693 12.20059 6.51942 0.000759 0.019435 -0.058304
4.80039 10.26713 9.25376 0.000750 -0.016174 -0.041985
4.80039 12.20059 5.15225 0.004493 0.008443 0.047284
2.85895 18.06365 7.98206 0.114216 -1.677042 -0.557083
2.87299 4.36854 6.49255 0.071777 1.505165 -0.415520
4.80396 18.06987 9.16164 -0.211647 -1.793454 0.599212
4.80635 4.36960 5.17839 0.084396 1.507916 0.403647
2.86909 6.38496 7.89598 0.043815 -0.414313 -0.266162
2.86653 16.08966 6.49598 -0.042957 0.451641 0.374226
4.80262 6.38496 9.24389 0.039261 -0.402207 0.261379
4.79970 16.08602 5.17384 0.002458 0.458614 -0.403472
2.86693 14.13406 7.88659 -0.009463 0.265055 0.045471
2.86693 8.33366 6.51942 0.008318 -0.178541 -0.052639
4.80039 14.13406 9.25376 -0.005301 0.252832 -0.032467
4.80039 8.33366 5.15225 0.011690 -0.181384 0.046824
2.86693 10.26713 13.35526 0.001105 -0.012400 0.045339
2.86693 12.20059 11.98809 -0.002442 0.016898 -0.054351
4.80039 10.26713 14.72243 0.005861 -0.013416 -0.038175
4.80039 12.20059 10.62092 0.001655 0.013544 0.040282
2.85835 18.07389 13.44723 0.127070 -1.164085 -0.651402
2.87264 4.36864 11.96136 0.077451 1.500953 -0.418076
4.80523 18.07289 14.62673 -0.176829 -1.445896 0.591153
4.80611 4.37024 10.64735 0.081354 1.473925 0.402183
2.86968 6.38504 13.36477 0.046655 -0.412599 -0.262592
2.86786 16.08723 11.96484 -0.035364 0.462097 0.376078
4.80289 6.38493 14.71333 0.044663 -0.410971 0.262659
4.79823 16.08836 10.64096 -0.024910 0.444482 -0.400444
2.86693 14.13406 13.35526 -0.012812 0.267404 0.061005
2.86693 8.33366 11.98809 0.003935 -0.185504 -0.055171
4.80039 14.13406 14.72243 -0.001141 0.246888 -0.039968
4.80039 8.33366 10.62092 0.008870 -0.179953 0.044223
6.73386 10.26713 2.41792 0.003830 -0.011468 0.053557
6.73386 12.20059 1.05075 0.003898 0.013015 -0.069791
8.66732 10.26713 3.78509 -0.010281 -0.010963 -0.040982
8.66732 12.20059 16.08959 -0.003799 0.015327 0.059415
6.72530 18.07360 2.51007 0.133221 -1.155755 -0.646808
6.74002 4.36811 1.02371 0.073755 1.516346 -0.419354
8.67224 18.07166 3.69031 -0.170933 -1.440602 0.586747
8.67291 4.36952 16.11591 0.080531 1.511765 0.412444
6.73634 6.38488 2.42765 0.040086 -0.413486 -0.266510
6.73397 16.08817 1.02735 -0.046940 0.467713 0.376305
8.66896 6.38525 3.77539 0.042700 -0.403933 0.271495
8.66585 16.08720 16.11088 -0.004535 0.457939 -0.420490
6.73386 14.13406 2.41792 -0.002243 0.262958 0.063902
6.73386 8.33366 1.05075 0.011503 -0.182718 -0.056090
8.66732 14.13406 3.78509 -0.007775 0.253406 -0.047362
8.66732 8.33366 16.08959 0.002982 -0.183909 0.048560
6.73386 10.26713 7.88659 -0.010747 -0.012628 0.044619
6.73386 12.20059 6.51942 0.002594 0.019849 -0.052908
8.66732 10.26713 9.25376 -0.000652 -0.015760 -0.043942
8.66732 12.20059 5.15225 0.001793 0.008356 0.046754
6.72254 18.07175 7.98164 0.046641 -2.184202 -0.468646
6.73991 4.36874 6.49253 0.072788 1.493139 -0.411084
8.67102 18.07325 9.15846 -0.159706 -1.606888 0.577193
8.67332 4.36956 5.17838 0.084139 1.510961 0.405095
6.73601 6.38493 7.89594 0.043620 -0.414164 -0.266149
6.73404 16.09046 6.49776 -0.044281 0.468549 0.377395
8.66946 6.38500 9.24384 0.039488 -0.402522 0.261830
8.66543 16.08596 5.17371 -0.009317 0.456286 -0.407561
6.73386 14.13406 7.88659 -0.012570 0.266617 0.037311
6.73386 8.33366 6.51942 0.008403 -0.178645 -0.051418
8.66732 14.13406 9.25376 -0.010515 0.253074 -0.039287
8.66732 8.33366 5.15225 0.010643 -0.181380 0.046765
6.73386 10.26713 13.35526 0.002647 -0.012265 0.046072
6.73386 12.20059 11.98809 -0.005198 0.016919 -0.055710
8.66732 10.26713 14.72243 0.005593 -0.013425 -0.037644
8.66732 12.20059 10.62092 0.004637 0.013157 0.044371
6.72570 18.07122 13.44779 0.126194 -1.158734 -0.652310
6.73956 4.36881 11.96123 0.077655 1.491583 -0.415315
8.67220 18.07306 14.62699 -0.170181 -1.481403 0.587889
8.67316 4.37010 10.64735 0.084684 1.479007 0.403307
6.73662 6.38506 13.36485 0.046902 -0.412579 -0.262499
6.73331 16.08765 11.96419 -0.044066 0.461148 0.359661
8.66987 6.38492 14.71336 0.044921 -0.411235 0.262668
8.66702 16.08792 10.64198 -0.007178 0.456368 -0.416967
6.73386 14.13406 13.35526 0.000435 0.268811 0.056411
6.73386 8.33366 11.98809 0.003025 -0.185473 -0.055798
8.66732 14.13406 14.72243 -0.001324 0.245075 -0.037832
8.66732 8.33366 10.62092 0.009309 -0.179754 0.045143
6.27866 22.90668 7.05897 -0.554904 2.096932 0.232859
7.96439 25.07786 11.02493 -1.236314 0.456065 -2.023277
10.61840 19.76036 2.35875 -0.805271 1.118420 -1.311207
10.61947 2.79860 1.53393 -0.976745 -0.423137 0.847552
0.95452 19.73102 3.85194 -1.850794 1.501352 1.260634
0.95110 2.79974 15.60527 -1.021223 -0.407554 -0.782585
10.61792 19.75940 7.82636 -0.880448 1.110813 -1.303849
10.61925 2.79773 7.00288 -0.983126 -0.407449 0.841154
0.95314 19.73062 9.31899 -1.813161 1.509367 1.237186
0.95096 2.79922 4.66830 -1.022102 -0.410437 -0.774566
10.61697 19.75646 13.29694 -0.785461 1.167343 -1.332406
10.61942 2.79813 12.47096 -0.987427 -0.408930 0.841283
0.95456 19.72785 14.78816 -1.873062 1.581889 1.267179
0.95074 2.79892 10.13662 -1.022850 -0.395559 -0.772369
2.88405 19.76158 2.35807 -0.812459 1.102886 -1.313046
2.88563 2.79848 1.53393 -0.979175 -0.419900 0.846003
4.82085 19.73204 3.84960 -1.817093 1.513427 1.259410
4.81798 2.79951 15.60515 -1.020662 -0.402970 -0.781433
2.87488 19.72579 7.83093 -0.920954 1.164351 -1.410158
2.88545 2.79785 7.00285 -0.985406 -0.405749 0.841257
4.81542 19.70907 9.33622 -1.970620 1.719464 1.386441
4.81791 2.79900 4.66834 -1.025664 -0.406292 -0.771580
2.88420 19.75979 13.29545 -0.821077 1.125818 -1.324418
2.88565 2.79802 12.47100 -0.997623 -0.395906 0.838471
4.82129 19.72977 14.78800 -1.850225 1.533863 1.262645
4.81756 2.79792 10.13659 -1.030687 -0.381439 -0.761347
6.75125 19.76067 2.35802 -0.808471 1.122043 -1.321380
6.75254 2.79846 1.53393 -0.978172 -0.421026 0.845760
8.68797 19.73055 3.84985 -1.843908 1.519213 1.258389
8.68490 2.79963 15.60516 -1.018098 -0.408316 -0.783464
6.72912 19.70329 7.85536 -0.854837 1.783714 -1.306826
6.75226 2.79737 7.00306 -0.983743 -0.399002 0.838987
8.69194 19.72187 9.32433 -2.026414 1.696823 1.185321
8.68481 2.79909 4.66836 -1.022556 -0.409164 -0.772698
6.75006 19.75832 13.29513 -0.835021 1.088185 -1.330987
6.75240 2.79751 12.47092 -0.989949 -0.399370 0.834551
8.68703 19.72814 14.78814 -1.815910 1.538856 1.292730
8.68438 2.79809 10.13648 -1.018379 -0.392577 -0.766359
9.33403 26.05613 10.85303 0.288287 0.185247 -0.009764
8.18457 23.91088 12.16055 -0.155175 -0.000503 0.993484
6.44948 25.93276 11.33513 0.768775 -0.413474 0.299302
6.26170 23.78619 5.53779 0.542886 -0.638331 0.783249
4.90898 21.95871 7.29551 -0.513749 -0.108504 0.020330
7.67823 22.04604 7.21185 0.209500 -0.201308 -0.608982
9.71402 20.18918 2.58320 1.014962 -0.859868 -0.083122
11.47826 2.38141 1.57118 0.848443 -0.469295 0.129720
-0.01376 20.08269 3.55608 1.762096 -0.723285 0.223026
1.81105 2.39536 15.51112 0.873833 -0.468643 -0.190206
9.70918 20.18727 8.05631 1.056980 -0.921235 -0.039408
11.47858 2.38179 7.03991 0.855748 -0.464581 0.130085
-0.01370 20.08279 9.02794 1.731347 -0.710038 0.251919
1.81122 2.39564 4.57367 0.875323 -0.465023 -0.191261
9.71632 20.19210 13.51967 1.013788 -0.838231 -0.089269
11.47827 2.38143 12.50894 0.856660 -0.470394 0.134669
-0.01359 20.08437 14.49416 1.784347 -0.723279 0.239386
1.81124 2.39573 10.04260 0.876192 -0.463887 -0.187275
1.97908 20.18888 2.58338 1.006886 -0.864792 -0.076966
3.74445 2.38148 1.57120 0.851233 -0.469544 0.130033
3.85357 20.08027 3.55548 1.718407 -0.725136 0.192422
5.67813 2.39547 15.51123 0.874465 -0.466178 -0.188391
1.97508 20.17182 8.06072 0.991314 -1.155769 0.038640
3.74469 2.38192 7.03982 0.857863 -0.465931 0.129567
3.86332 20.08337 9.02826 1.867056 -0.798905 0.355229
5.67821 2.39571 4.57358 0.878976 -0.466003 -0.192253
1.97989 20.18999 13.52138 1.026476 -0.861421 -0.077964
3.74442 2.38172 12.50904 0.866478 -0.474210 0.135653
3.85313 20.08323 14.49456 1.759532 -0.718924 0.233745
5.67866 2.39643 10.04256 0.888168 -0.458075 -0.188719
5.84680 20.18867 2.58388 1.009741 -0.870083 -0.076619
7.61137 2.38143 1.57120 0.850184 -0.469459 0.130122
7.71995 20.08250 3.55672 1.745632 -0.727798 0.210367
9.54500 2.39533 15.51117 0.871314 -0.466370 -0.188615
5.84333 20.19984 8.03545 1.002550 -0.843535 -0.265647
7.61190 2.38212 7.03966 0.858270 -0.461758 0.127329
7.72016 20.08321 9.01637 1.914626 -0.776792 0.231263
9.54511 2.39564 4.57361 0.875806 -0.464905 -0.192030
5.84515 20.18663 13.52238 1.004178 -0.900469 -0.066008
7.61171 2.38190 12.50909 0.861641 -0.465490 0.135264
7.72253 20.08203 14.49702 1.735247 -0.718164 0.255734
9.54560 2.39605 10.04268 0.873496 -0.456685 -0.185649
10.33894 27.89084 10.13530 1.309505 -0.953519 0.482319
9.42850 26.93769 8.90926 0.563673 -0.517065 -0.292313
8.12978 28.97200 9.57513 0.555532 0.361774 -0.190891
8.22997 28.36299 11.26668 0.351424 0.179684 0.023443
7.52644 27.43605 9.94833 0.081714 -0.103408 -0.570727
6.69542 27.93517 11.19584 0.005861 0.703522 0.644279
6.05388 27.20446 9.73474 -0.518867 -0.075147 0.414475
4.60047 28.82828 10.77839 -0.056018 -0.323857 0.100823
4.69965 27.93714 12.32038 -0.627280 0.121460 1.163061
3.90581 27.17738 10.89246 -1.728101 -0.634469 -0.121957
7.26417 22.23871 13.20572 0.711959 0.559218 -0.259589
6.46748 23.82347 13.36760 0.134707 0.034771 -0.008803
5.17576 22.34804 11.80531 0.035790 -0.094017 0.174215
6.63782 22.15329 10.79788 -0.178043 -0.103419 0.110525
5.85292 23.74711 10.96607 -0.212712 -0.226971 0.130513
9.80698 21.89148 6.79350 -0.845603 -0.151233 0.310316
8.71014 21.95052 5.39944 -0.017670 -0.102776 0.031608
9.84760 24.15948 5.71915 0.232175 -0.031789 -0.212470
9.22933 24.22990 7.37092 0.340306 0.092611 -0.159838
8.10088 24.30126 6.00062 0.280437 0.216035 -0.103095
2.72662 21.73141 7.52232 0.541751 -0.905281 0.991856
3.41564 23.30515 7.97068 0.081793 0.259709 0.675058
2.21688 23.43717 5.75447 -0.243698 -0.585556 0.435257
3.34286 22.13114 5.17992 -0.367447 -0.275773 0.036922
3.87937 23.66360 5.79783 -0.138273 0.754069 0.103290
4.69676 22.96836 4.64567 -0.157907 -0.711979 -0.624417
4.47925 24.69489 4.98672 0.745374 -0.145813 -0.458115
4.37279 24.18323 2.63546 0.448353 0.019009 0.320007
5.98290 23.41962 2.72901 0.774545 -0.436830 -0.895480
5.79882 25.18219 3.04286 0.665799 0.970210 -0.690021
6.28254 25.25495 8.19274 -0.085115 -0.305880 -0.134229
5.53171 24.05240 9.25727 0.164305 0.000966 -0.613201
8.52361 24.31350 8.65711 -0.128687 0.196140 0.554647
7.85985 22.98695 9.54899 0.135448 0.595809 0.171681
6.38175 24.20659 8.54808 -0.257162 -0.068543 -0.291687
7.69921 24.07037 9.34454 0.283820 0.216792 0.356538
9.51332 27.20798 9.96249 -1.661722 0.672293 0.484745
8.30462 28.09861 10.20844 1.795355 -0.022130 -0.663188
6.01379 27.21089 10.85256 -2.216906 -0.146490 -0.277183
4.64248 27.83218 11.26169 2.041034 -0.774948 -0.653555
7.01299 23.17509 12.65914 -0.272523 0.236619 -0.071165
6.11839 22.82221 11.49600 -0.370426 -0.183317 0.015733
8.86001 22.34991 6.41517 -0.032978 0.315615 -0.401354
9.02729 23.84642 6.37069 0.389772 0.316769 -0.322804
3.49885 22.44604 7.31659 0.452011 0.545474 -1.097890
3.17356 22.90677 5.92786 -1.523048 -0.038784 0.928499
5.18940 23.90342 4.61210 -0.126626 1.191772 -0.947918
5.37718 24.20772 3.12033 -0.173574 -0.283945 1.339655
-----------------------------------------------------------------------------------
total drift: -0.282377 -0.206620 0.098303
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1471.9168469124 eV
energy without entropy= -1471.9383765470 energy(sigma->0) = -1471.92402346
d Force = 0.1243524E+01[-0.719E-02, 0.249E+01] d Energy = 0.1238678E+01 0.485E-02
d Force = 0.1711746E+03[ 0.170E+03, 0.172E+03] d Ewald = 0.1712046E+03-0.300E-01
--------------------------------------------------------------------------------------------------------
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----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) : 0.1125877E+02 (-0.3467134E+03)
number of electron 961.9999797 magnetization
augmentation part -2.4740964 magnetization
free energy = -0.146065807546E+04 energy without entropy= -0.146067668270E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 2856
total energy-change (2. order) :-0.1814310E+02 (-0.1996536E+02)
number of electron 961.9999780 magnetization
augmentation part -2.4944322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6576
0.6576
free energy = -0.147880117616E+04 energy without entropy= -0.147881995859E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 3080
total energy-change (2. order) : 0.1512677E+01 (-0.3313947E+00)
number of electron 961.9999783 magnetization
augmentation part -2.6605057 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2925
1.0725 1.5125
free energy = -0.147728849883E+04 energy without entropy= -0.147730824061E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 2880
total energy-change (2. order) : 0.3867943E+00 (-0.9684040E+00)
number of electron 961.9999791 magnetization
augmentation part -3.3237639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0101
1.4422 1.0193 0.5688
free energy = -0.147690170455E+04 energy without entropy= -0.147692258043E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 2784
total energy-change (2. order) : 0.4236020E-01 (-0.2206228E+00)
number of electron 961.9999792 magnetization
augmentation part -3.3893735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9538
1.6380 0.9482 0.6145 0.6145
free energy = -0.147685934435E+04 energy without entropy= -0.147688002695E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 2888
total energy-change (2. order) : 0.6439395E-01 (-0.4304887E-01)
number of electron 961.9999791 magnetization
augmentation part -3.2591335 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1540
2.0352 1.0853 0.9398 0.8548 0.8548
free energy = -0.147679495041E+04 energy without entropy= -0.147681557708E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 3000
total energy-change (2. order) : 0.4785265E-01 (-0.2398624E-01)
number of electron 961.9999791 magnetization
augmentation part -3.1874258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1400
2.2111 0.8216 0.8216 1.0310 1.0310 0.9239
free energy = -0.147674709776E+04 energy without entropy= -0.147676772584E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
eigenvalue-minimisations : 2856
total energy-change (2. order) :-0.2205521E-02 (-0.9289431E-02)
number of electron 961.9999790 magnetization
augmentation part -3.1445675 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2006
2.4974 0.8572 0.8572 1.3278 1.1748 0.8448 0.8448
free energy = -0.147674930328E+04 energy without entropy= -0.147677019138E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
eigenvalue-minimisations : 3032
total energy-change (2. order) :-0.2155651E-02 (-0.2138631E-02)
number of electron 961.9999790 magnetization
augmentation part -3.1112562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1341
2.3131 1.6301 0.8933 0.8933 0.8959 0.8959 0.7756 0.7756
free energy = -0.147675145893E+04 energy without entropy= -0.147677283804E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 10) ---------------------------------------
eigenvalue-minimisations : 3040
total energy-change (2. order) : 0.7045616E-03 (-0.5168930E-03)
number of electron 961.9999790 magnetization
augmentation part -3.1208843 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1543
2.3237 1.7194 1.1015 1.1015 0.7941 0.7941 1.0124 0.7711 0.7711
free energy = -0.147675075437E+04 energy without entropy= -0.147677228889E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 11) ---------------------------------------
eigenvalue-minimisations : 2840
total energy-change (2. order) :-0.1237464E-03 (-0.3110528E-03)
number of electron 961.9999790 magnetization
augmentation part -3.1339023 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1994
2.5148 1.9334 1.1001 1.1001 0.8254 0.8254 1.0457 1.0457 0.8015 0.8015
free energy = -0.147675087811E+04 energy without entropy= -0.147677256713E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 12) ---------------------------------------
eigenvalue-minimisations : 3824
total energy-change (2. order) :-0.4472763E-03 (-0.2042062E-03)
number of electron 961.9999790 magnetization
augmentation part -3.1422626 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1927
2.7627 1.5802 1.5802 1.0102 1.0102 0.8249 0.8249 0.9559 0.9559 0.8527
0.7617
free energy = -0.147675132539E+04 energy without entropy= -0.147677364177E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 13) ---------------------------------------
eigenvalue-minimisations : 3000
total energy-change (2. order) :-0.5258547E-03 (-0.2134294E-03)
number of electron 961.9999790 magnetization
augmentation part -3.1499559 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1968
2.7882 2.0355 1.1451 1.1451 0.8308 0.8308 1.0595 1.0595 1.0098 1.0098
0.7237 0.7237
free energy = -0.147675185125E+04 energy without entropy= -0.147677463970E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 14) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) :-0.2835721E-03 (-0.4618687E-04)
number of electron 961.9999790 magnetization
augmentation part -3.1493789 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2284
3.0727 2.1026 1.3774 1.3774 0.8372 0.8372 1.0842 1.0842 0.8327 0.8327
0.9149 0.8082 0.8082
free energy = -0.147675213482E+04 energy without entropy= -0.147677546319E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 15) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.2866157E-03 (-0.3074929E-04)
number of electron 961.9999790 magnetization
augmentation part -3.1472449 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3048
3.7506 2.3515 1.4028 1.4028 1.2011 1.2011 0.8372 0.8372 0.9966 0.9966
0.8719 0.8719 0.7729 0.7729
free energy = -0.147675242143E+04 energy without entropy= -0.147677636908E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 16) ---------------------------------------
eigenvalue-minimisations : 3216
total energy-change (2. order) :-0.3143997E-03 (-0.2361125E-04)
number of electron 961.9999790 magnetization
augmentation part -3.1452607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3308
4.3318 2.4437 1.2925 1.2925 1.3834 1.3834 0.8373 0.8373 1.0219 1.0219
0.8834 0.8834 0.8500 0.7497 0.7497
free energy = -0.147675273583E+04 energy without entropy= -0.147677769986E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 17) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.1324750E-03 (-0.3124271E-04)
number of electron 961.9999790 magnetization
augmentation part -3.1441123 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
4.4786 2.4467 1.3970 1.3970 1.3046 1.3046 0.8380 0.8380 1.0087 1.0087
0.8520 0.8520 0.8461 0.7426 0.7426 0.3632
free energy = -0.147675286831E+04 energy without entropy= -0.147677861467E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 18) ---------------------------------------
eigenvalue-minimisations : 2808
total energy-change (2. order) :-0.3591323E-04 (-0.1386826E-04)
number of electron 961.9999790 magnetization
augmentation part -3.1456444 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3035
4.6659 2.5010 1.4365 1.4365 1.3358 1.3358 1.0191 1.0191 0.8370 0.8370
0.8377 0.8377 0.8859 0.7599 0.7599 0.8277 0.8277
free energy = -0.147675290422E+04 energy without entropy= -0.147677902409E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 19) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1442577E-04 (-0.1269881E-05)
number of electron 961.9999790 magnetization
augmentation part -3.1457346 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3701
5.4695 2.5466 1.4990 1.4990 1.5817 1.5817 1.0584 1.0584 0.8390 0.8390
0.9474 0.9474 0.8639 0.8639 0.8461 0.7924 0.7924 0.6351
free energy = -0.147675291865E+04 energy without entropy= -0.147677935672E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 20) ---------------------------------------
eigenvalue-minimisations : 3040
total energy-change (2. order) :-0.4547233E-05 (-0.5324511E-05)
number of electron 961.9999790 magnetization
augmentation part -3.1457346 magnetization
free energy = -0.147675292319E+04 energy without entropy= -0.147678051755E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
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E-fermi : 1.2546 XC(G=0): -6.6996 alpha+bet : -7.1565
k-point 1 : 0.0000 0.0000 0.0000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 441.19772 441.19772 441.19772
Ewald 37234.41428-43608.31257 29465.89186 -566.30543 315.92729 272.23119
Hartree 47481.53447-31291.47155 42680.61230 299.61571 567.16839 265.32284
E(xc) -3545.93243 -3543.23174 -3553.81888 -3.79157 -0.86429 -0.06114
Local -96400.26570 63117.40031-84408.22536 -35.28086 -919.30597 -539.97539
n-local 4357.07757 4314.53437 4248.32596 -17.97982 -4.19650 -3.00594
augment -583.47342 -566.41353 -534.78004 19.10392 2.22800 0.39777
Kinetic 11100.88469 10998.88752 11689.85009 311.03062 31.78697 2.42842
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 85.4371756 -137.4094889 29.0536473 6.3925687 -7.2561157 -2.6622538
in kB 23.6062484 -37.9661723 8.0275080 1.7662635 -2.0048611 -0.7355794
external PRESSURE = -2.1108053 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5798.70
direct lattice vectors reciprocal lattice vectors
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0.000000000 30.467720000 0.000000000 0.000000000 0.032821622 0.000000000
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length of vectors
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-----------------------------------------------------------------------------------------------
-.670E+02 -.412E+02 0.753E+02 0.109E-11 -.546E-11 -.739E-12 0.669E+02 0.416E+02 -.751E+02 -.800E-01 -.399E+00 -.884E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.60079 10.26713 2.41792 0.003460 -0.013715 0.046218
10.60079 12.20059 1.05075 0.003615 0.013342 -0.059631
0.93346 10.26713 3.78509 -0.011499 -0.011948 -0.037937
0.93346 12.20059 16.08959 -0.006792 0.022697 0.058311
10.59475 18.04452 2.51550 0.039473 0.728597 -1.189159
10.61228 4.40139 0.99376 0.101224 0.128286 0.538782
0.93366 18.03190 3.68072 -0.243788 0.835587 1.195531
0.94443 4.40323 16.14527 0.120041 0.147889 -0.523733
10.60596 6.35948 2.41863 0.033663 -0.119634 -0.122731
10.59911 16.11856 1.03594 -0.069278 0.153761 0.205777
0.93751 6.36041 3.78460 0.046410 -0.113717 0.112308
0.93142 16.11648 16.09872 -0.038539 0.130433 -0.205850
10.60079 14.13406 2.41792 -0.000363 0.354914 -0.031427
10.60079 8.33366 1.05075 0.012183 -0.258323 0.021474
0.93346 14.13406 3.78509 -0.017238 0.331089 0.021855
0.93346 8.33366 16.08959 0.003824 -0.258071 -0.026526
10.60079 10.26713 7.88659 -0.010771 -0.014173 0.042326
10.60079 12.20059 6.51942 0.001622 0.022947 -0.053225
0.93346 10.26713 9.25376 0.000737 -0.015739 -0.041895
0.93346 12.20059 5.15225 0.004179 0.011706 0.045754
10.59441 18.04191 7.98872 0.020469 0.749459 -1.230330
10.61210 4.40125 6.46281 0.096654 0.134143 0.526046
0.93214 18.02900 9.14840 -0.275227 0.840380 1.267404
0.94515 4.40310 5.20740 0.091571 0.150960 -0.528823
10.60575 6.35957 7.88700 0.036112 -0.118385 -0.124114
10.59940 16.12027 6.50437 -0.070437 0.142694 0.224120
0.93820 6.36014 9.25258 0.045914 -0.112840 0.119545
0.93193 16.11474 5.16225 -0.035199 0.134748 -0.214292
10.60079 14.13406 7.88659 -0.010559 0.354985 -0.041204
10.60079 8.33366 6.51942 0.009265 -0.254816 0.023455
0.93346 14.13406 9.25376 -0.010374 0.344739 0.024765
0.93346 8.33366 5.15225 0.012297 -0.252831 -0.026791
10.60079 10.26713 13.35526 0.002281 -0.014576 0.037657
10.60079 12.20059 11.98809 -0.004948 0.020848 -0.044056
0.93346 10.26713 14.72243 0.006327 -0.014858 -0.033296
0.93346 12.20059 10.62092 0.002586 0.017272 0.046414
10.59454 18.04306 13.45303 0.023879 0.788774 -1.195279
10.61197 4.40159 11.93155 0.112411 0.132960 0.524912
0.93310 18.03141 14.61755 -0.240635 0.906951 1.188250
0.94499 4.40290 10.67643 0.106888 0.161322 -0.525050
10.60662 6.35973 13.35587 0.043114 -0.116749 -0.113208
10.59859 16.11768 11.97397 -0.072926 0.135824 0.216485
0.93894 6.35963 14.72249 0.044202 -0.107879 0.104172
0.93070 16.11707 10.63232 -0.041590 0.124868 -0.189423
10.60079 14.13406 13.35526 -0.003453 0.355627 -0.033220
10.60079 8.33366 11.98809 0.004560 -0.261320 0.023034
0.93346 14.13406 14.72243 -0.000437 0.323211 0.029886
0.93346 8.33366 10.62092 0.009326 -0.253078 -0.029122
2.86693 10.26713 2.41792 0.004588 -0.013848 0.046637
2.86693 12.20059 1.05075 0.002779 0.014460 -0.060620
4.80039 10.26713 3.78509 -0.010871 -0.012083 -0.038212
4.80039 12.20059 16.08959 -0.004115 0.020875 0.057913
2.86158 18.04483 2.51570 0.035460 0.709351 -1.184835
2.87833 4.40132 0.99377 0.101620 0.132540 0.537429
4.80098 18.03213 3.68209 -0.232962 0.833815 1.190656
4.81134 4.40309 16.14530 0.119149 0.154574 -0.521683
2.87213 6.35950 2.41868 0.033204 -0.119973 -0.122896
2.86502 16.11840 1.03581 -0.065782 0.155789 0.208901
4.80446 6.36043 3.78461 0.046634 -0.114033 0.112225
4.79845 16.11630 16.09926 -0.040618 0.135794 -0.210802
2.86693 14.13406 2.41792 -0.001325 0.354848 -0.029873
2.86693 8.33366 1.05075 0.012284 -0.258478 0.021252
4.80039 14.13406 3.78509 -0.016895 0.332218 0.023990
4.80039 8.33366 16.08959 0.003969 -0.257901 -0.025767
2.86693 10.26713 7.88659 -0.010421 -0.014696 0.039209
2.86693 12.20059 6.51942 0.000355 0.021872 -0.046901
4.80039 10.26713 9.25376 0.000674 -0.016232 -0.039679
4.80039 12.20059 5.15225 0.003274 0.011591 0.046829
2.86103 18.00778 7.99279 -0.012247 0.754134 -1.141319
2.87821 4.40135 6.46282 0.096504 0.138519 0.523758
4.79663 18.01171 9.15412 -0.307761 1.160786 1.317874
4.81208 4.40299 5.20734 0.091507 0.155353 -0.525804
2.87186 6.35956 7.88695 0.036399 -0.117917 -0.124248
2.86467 16.11982 6.50454 -0.070630 0.025241 0.171231
4.80513 6.36010 9.25253 0.045367 -0.115130 0.119923
4.79958 16.11472 5.16298 -0.033223 0.141984 -0.200683
2.86693 14.13406 7.88659 -0.009105 0.344093 -0.053727
2.86693 8.33366 6.51942 0.009371 -0.254977 0.024725
4.80039 14.13406 9.25376 -0.010357 0.337204 0.031472
4.80039 8.33366 5.15225 0.011978 -0.252571 -0.026090
2.86693 10.26713 13.35526 0.001802 -0.014649 0.037461
2.86693 12.20059 11.98809 -0.003709 0.020683 -0.044074
4.80039 10.26713 14.72243 0.006180 -0.014969 -0.034285
4.80039 12.20059 10.62092 0.002352 0.017569 0.041355
2.86075 18.04439 13.45261 0.030583 0.758326 -1.204754
2.87794 4.40154 11.93162 0.112848 0.147334 0.520955
4.80007 18.03200 14.61733 -0.241577 0.864383 1.192782
4.81163 4.40242 10.67629 0.106339 0.181630 -0.516609
2.87275 6.35974 13.35588 0.043592 -0.117033 -0.113313
2.86684 16.11692 11.97359 -0.092568 0.144809 0.221966
4.80582 6.35968 14.72243 0.044231 -0.108698 0.105263
4.79630 16.11748 10.62967 -0.043439 0.045516 -0.124769
2.86693 14.13406 13.35526 -0.012348 0.354988 -0.031921
2.86693 8.33366 11.98809 0.004845 -0.261243 0.022896
4.80039 14.13406 14.72243 -0.004184 0.330670 0.027025
4.80039 8.33366 10.62092 0.009541 -0.253726 -0.029566
6.73386 10.26713 2.41792 0.003737 -0.013890 0.046647
6.73386 12.20059 1.05075 0.002878 0.014090 -0.060061
8.66732 10.26713 3.78509 -0.010426 -0.012318 -0.037857
8.66732 12.20059 16.08959 -0.005231 0.021751 0.057761
6.72794 18.04443 2.51569 0.040388 0.724356 -1.190695
6.74533 4.40130 0.99376 0.101611 0.130688 0.536072
8.66757 18.03055 3.68108 -0.247026 0.853421 1.188901
8.67833 4.40316 16.14530 0.119747 0.147552 -0.524301
6.73902 6.35951 2.41868 0.033473 -0.120093 -0.123125
6.73215 16.11848 1.03603 -0.069945 0.154365 0.207544
8.67141 6.36042 3.78460 0.045962 -0.113847 0.112335
8.66512 16.11641 16.09912 -0.036100 0.128569 -0.206506
6.73386 14.13406 2.41792 -0.001146 0.354593 -0.030344
6.73386 8.33366 1.05075 0.012423 -0.258233 0.021164
8.66732 14.13406 3.78509 -0.017014 0.331533 0.023734
8.66732 8.33366 16.08959 0.003909 -0.258016 -0.026327
6.73386 10.26713 7.88659 -0.010853 -0.014846 0.038916
6.73386 12.20059 6.51942 0.002274 0.022642 -0.046141
8.66732 10.26713 9.25376 0.000204 -0.016033 -0.041060
8.66732 12.20059 5.15225 0.002313 0.011531 0.045553
6.72054 17.99570 7.99579 -0.104333 1.341316 -1.061764
6.74516 4.40106 6.46299 0.094246 0.146593 0.519444
8.66628 18.02506 9.14878 -0.264222 1.037405 1.241507
8.67905 4.40307 5.20739 0.090598 0.151211 -0.527418
6.73877 6.35952 7.88689 0.035909 -0.120617 -0.123390
6.73233 16.12184 6.50722 -0.074821 -0.037724 0.114402
8.67196 6.36014 9.25250 0.045901 -0.115241 0.120567
8.66430 16.11454 5.16263 -0.017862 0.136174 -0.201511
6.73386 14.13406 7.88659 -0.011316 0.344798 -0.054913
6.73386 8.33366 6.51942 0.009481 -0.255117 0.024407
8.66732 14.13406 9.25376 -0.009916 0.338412 0.026156
8.66732 8.33366 5.15225 0.011402 -0.252607 -0.026464
6.73386 10.26713 13.35526 0.002322 -0.014819 0.037865
6.73386 12.20059 11.98809 -0.005387 0.020066 -0.044311
8.66732 10.26713 14.72243 0.005823 -0.015071 -0.033494
8.66732 12.20059 10.62092 0.003078 0.017139 0.044715
6.72820 18.04094 13.45335 0.028932 0.746577 -1.203637
6.74486 4.40130 11.93158 0.111533 0.148298 0.518576
8.66734 18.03057 14.61756 -0.239202 0.895755 1.195258
8.67886 4.40239 10.67630 0.104081 0.168692 -0.521640
6.73970 6.35979 13.35600 0.043035 -0.118676 -0.114496
6.73135 16.11745 11.97195 -0.078195 0.143892 0.209753
8.67284 6.35965 14.72247 0.044244 -0.108416 0.104887
8.66661 16.11740 10.63031 -0.020075 0.096648 -0.179894
6.73386 14.13406 13.35526 0.001659 0.356540 -0.041743
6.73386 8.33366 11.98809 0.004415 -0.261343 0.022554
8.66732 14.13406 14.72243 -0.002829 0.327266 0.029893
8.66732 8.33366 10.62092 0.009657 -0.253520 -0.029189
6.24962 22.96852 7.03993 0.563097 0.498805 1.820861
7.92514 25.11923 10.97349 -0.192615 -1.979038 -0.492611
10.59041 19.78997 2.21673 1.023404 -1.863201 -1.170911
10.60859 2.80969 1.57972 -0.194558 0.298263 0.353530
0.84579 19.77047 3.99493 3.212864 -2.442113 2.200154
0.93783 2.81229 15.56026 -0.153598 0.249396 -0.349503
10.58579 19.78876 7.68412 1.009762 -1.933295 -1.120553
10.60796 2.80924 7.04850 -0.158684 0.268718 0.352878
0.84543 19.77055 9.46029 3.412805 -2.589948 2.243945
0.93753 2.81155 4.62380 -0.144184 0.237538 -0.347729
10.58896 19.78712 13.15458 1.122890 -1.967943 -1.208024
10.60812 2.80956 12.51637 -0.166704 0.275056 0.352917
0.84479 19.76985 14.93084 3.358064 -2.574723 2.274744
0.93714 2.81177 10.09210 -0.126303 0.223119 -0.357230
2.85572 19.79087 2.21562 0.973178 -1.812963 -1.147152
2.87465 2.80965 1.57966 -0.185386 0.289168 0.354456
4.71353 19.77242 3.99152 3.205120 -2.396193 2.183294
4.80468 2.81218 15.56014 -0.147136 0.240781 -0.352596
2.83815 19.74347 7.68605 0.944183 -2.310299 -1.270918
2.87406 2.80948 7.04847 -0.148771 0.259507 0.355426
4.69875 19.75103 9.49025 3.774960 -3.227902 2.798669
4.80432 2.81138 4.62398 -0.132089 0.225305 -0.349130
2.85524 19.78975 13.15273 1.025173 -1.892520 -1.163651
2.87393 2.80990 12.51631 -0.131667 0.243647 0.357287
4.71248 19.77038 14.93045 3.301945 -2.515847 2.241575
4.80347 2.81097 10.09254 -0.083992 0.177912 -0.363449
6.72317 19.79062 2.21530 0.979651 -1.832748 -1.173319
6.74160 2.80957 1.57964 -0.189413 0.291534 0.353733
8.57938 19.77078 3.99191 3.279061 -2.495585 2.200564
8.67173 2.81213 15.56008 -0.160567 0.253294 -0.349283
6.68724 19.74221 7.72497 2.558957 -3.395393 -1.571580
6.74084 2.80916 7.04864 -0.139579 0.247696 0.358526
8.57668 19.76708 9.46537 3.330890 -2.734177 2.274618
8.67136 2.81142 4.62397 -0.143561 0.235308 -0.347080
6.72030 19.78593 13.15191 0.955198 -1.889860 -1.135036
6.74087 2.80913 12.51602 -0.144231 0.246211 0.354897
8.57925 19.76847 14.93185 3.464943 -2.614111 2.338875
8.67080 2.81081 10.09219 -0.125153 0.211896 -0.357697
9.28621 26.03708 10.84641 1.068607 1.160234 -0.310942
8.14826 23.95767 12.17028 0.063313 0.516852 0.134209
6.53264 25.91238 11.32643 -1.871667 1.386012 0.226263
6.25152 23.72037 5.60895 -0.304995 1.405919 -2.398700
4.92875 22.01166 7.28019 -1.337268 -0.477511 0.047108
7.64395 22.09573 7.14925 0.289174 -0.374711 -0.052561
9.77002 20.12969 2.58503 -1.129989 0.472005 0.460758
11.48063 2.37544 1.57559 0.042302 -0.013102 0.085885
0.07352 20.04428 3.55927 -2.774658 1.193961 -1.495580
1.81462 2.38836 15.50610 -0.014298 0.022195 -0.088686
9.76567 20.12407 8.06185 -1.122942 0.435892 0.504640
11.48146 2.37614 7.04437 0.010022 0.005890 0.087434
0.07228 20.04496 9.03367 -2.959259 1.256958 -1.531215
1.81499 2.38886 4.56855 -0.018378 0.026113 -0.090905
9.77350 20.13453 13.52085 -1.207788 0.535015 0.487440
11.48096 2.37543 12.51372 0.014413 0.000923 0.090556
0.07481 20.04653 14.49829 -2.912305 1.265566 -1.556320
1.81508 2.38904 10.03775 -0.037800 0.034992 -0.086550
2.03413 20.12913 2.58558 -1.089428 0.442583 0.443093
3.74697 2.37552 1.57564 0.034101 -0.007606 0.086245
3.93900 20.04092 3.55719 -2.792842 1.152773 -1.522300
5.68181 2.38861 15.50634 -0.018042 0.025800 -0.086975
2.02819 20.09243 8.07141 -1.149579 0.243828 0.592118
3.74768 2.37625 7.04421 0.001176 0.012813 0.085260
3.95969 20.04148 9.03875 -3.380725 1.528194 -1.990086
5.68217 2.38891 4.56840 -0.029404 0.032085 -0.091341
2.03646 20.13063 13.52377 -1.133327 0.482597 0.468275
3.74757 2.37569 12.51392 -0.019176 0.022058 0.092270
3.94031 20.04517 14.49863 -2.865059 1.233981 -1.523371
5.68332 2.39023 10.03762 -0.071416 0.058976 -0.085474
5.90233 20.12855 2.58627 -1.096797 0.440610 0.457498
7.61384 2.37546 1.57564 0.038086 -0.010549 0.086287
7.80645 20.04379 3.55959 -2.842277 1.204070 -1.520943
9.54849 2.38841 15.50624 -0.006710 0.017949 -0.088922
5.89959 20.14416 8.02256 -2.495431 1.188629 0.729766
7.61506 2.37668 7.04390 -0.004232 0.016232 0.085062
7.81445 20.04232 9.01631 -2.933303 1.281528 -1.685114
9.54891 2.38886 4.56844 -0.018985 0.025828 -0.091422
5.89985 20.12431 13.52570 -1.070660 0.433339 0.445329
7.61486 2.37625 12.51396 -0.002946 0.014332 0.092572
7.80970 20.04348 14.50314 -3.034976 1.296896 -1.602455
9.54959 2.38973 10.03793 -0.034935 0.031305 -0.086650
10.41741 27.83059 10.16351 0.104011 -1.658425 0.227801
9.46090 26.91268 8.89961 0.490193 -0.336385 0.270596
8.15740 29.00553 9.55387 0.983431 -0.116428 0.065099
8.26536 28.37334 11.25078 0.199533 0.087607 -0.195070
7.60008 27.44905 9.89105 -0.414505 0.279516 -0.067608
6.61574 27.94329 11.24491 -0.092647 -0.257395 -0.331636
6.00032 27.19896 9.78387 -0.130260 -0.209227 -1.654994
4.60429 28.80501 10.78372 0.039482 -0.435793 0.083795
4.66610 27.94360 12.37134 -0.463676 -0.160263 -0.501834
3.81408 27.15047 10.88938 0.040895 0.809632 0.695588
7.30810 22.27498 13.18892 0.595318 0.289532 -0.090123
6.47837 23.82469 13.36566 -0.343615 0.271384 0.398433
5.17156 22.34135 11.81513 -0.259871 -0.278928 0.269103
6.62452 22.14403 10.80501 -0.148550 -0.128725 0.054901
5.83640 23.72780 10.98111 -0.342708 0.089356 -0.177348
9.75572 21.88087 6.81179 -0.531708 -0.163739 0.331889
8.70872 21.94379 5.40667 0.021307 -0.189198 -0.632421
9.86396 24.16060 5.70368 0.510447 0.104704 -0.427002
9.25795 24.23715 7.35562 0.275834 0.090580 -0.101710
8.12536 24.31552 5.99340 0.108661 0.375486 -0.195248
2.76811 21.68601 7.58097 1.477478 0.181592 0.634248
3.42039 23.31148 8.00375 0.134535 -0.039703 0.296831
2.16571 23.42257 5.77425 -0.783080 -0.478740 0.558406
3.30901 22.12187 5.19381 -0.430376 0.167081 0.350611
3.81112 23.68166 5.84758 -0.392937 0.306048 -0.421747
4.74521 22.97032 4.57901 -0.448328 -0.039147 -0.127382
4.55107 24.68584 4.93722 -1.071723 1.576793 0.810477
4.39739 24.18320 2.65975 0.330162 0.019110 0.249126
6.01810 23.40251 2.68364 0.031858 0.476185 -0.186362
5.83142 25.22965 3.00283 0.080135 -0.477690 -0.530783
6.27424 25.24048 8.18399 -0.073087 -0.002160 -0.217432
5.53985 24.05416 9.21762 -0.331345 -0.134358 -0.136091
8.51555 24.32429 8.69655 0.355654 0.367835 0.030931
7.87363 23.02596 9.55804 0.139121 0.082107 0.395172
6.37306 24.19371 8.51994 0.588173 0.381551 0.234175
7.70667 24.09507 9.37926 -0.755050 0.155582 -0.762216
9.50066 27.19353 9.97312 1.357799 0.482607 -0.182648
8.38313 28.11777 10.18548 -0.997269 0.600726 -0.338887
5.95043 27.17371 10.83441 1.001890 0.699728 2.355179
4.65453 27.80356 11.26428 -1.355656 -1.855277 0.428892
7.00689 23.19409 12.65751 -0.014048 0.088611 -0.669239
6.10016 22.81088 11.49740 0.177693 -0.139612 0.404789
8.85062 22.36223 6.39449 -0.363260 0.726161 0.165902
9.04895 23.86566 6.35145 0.290725 -0.195794 -0.041108
3.52886 22.45944 7.31815 -1.071428 -0.484937 0.466291
3.09873 22.89294 5.96220 0.555077 0.473539 -0.331684
5.20022 23.94735 4.59965 1.588237 -2.431061 -0.686637
5.40494 24.20911 3.12982 1.473070 0.680580 0.030137
-----------------------------------------------------------------------------------
total drift: -0.225638 0.003430 0.032789
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1476.7529231946 eV
energy without entropy= -1476.7805175473 energy(sigma->0) = -1476.76212131
d Force = 0.4756136E+01[-0.570E+01, 0.152E+02] d Energy = 0.4836076E+01-0.799E-01
d Force = 0.3979920E+03[ 0.367E+03, 0.429E+03] d Ewald = 0.3958346E+03 0.216E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -4.836076 1 .order -4.756136 -15.212265 5.699992
(g-gl).g = 0.141E+02 g.g = 0.179E+02 gl.gl = 0.270E+02
g(Force) = 0.179E+02 g(Stress)= 0.000E+00 ortho = 0.296E-01
gamma = 0.52155
trial = 0.84787
opt step = 0.62059 (harmonic = 0.61677) maximal distance =0.11273873
next E = -1477.515373 (d E = -5.59853)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) : 0.1444871E-01 (-0.2558246E+02)
number of electron 961.9999616 magnetization
augmentation part -3.2026978 magnetization
free energy = -0.147673846993E+04 energy without entropy= -0.147677396743E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 2840
total energy-change (2. order) :-0.8709547E+00 (-0.9957630E+00)
number of electron 961.9999613 magnetization
augmentation part -3.1465642 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7779
0.7779
free energy = -0.147760942465E+04 energy without entropy= -0.147763715538E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 2992
total energy-change (2. order) : 0.3874846E-01 (-0.2414391E-01)
number of electron 961.9999612 magnetization
augmentation part -3.0844496 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1924
1.1924 1.1924
free energy = -0.147757067619E+04 energy without entropy= -0.147759485677E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 2872
total energy-change (2. order) : 0.3442119E-01 (-0.1500642E-01)
number of electron 961.9999613 magnetization
augmentation part -3.1543311 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1930
1.8213 1.0384 0.7192
free energy = -0.147753625500E+04 energy without entropy= -0.147755812414E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 3072
total energy-change (2. order) : 0.1931002E-02 (-0.4719488E-02)
number of electron 961.9999613 magnetization
augmentation part -3.1638469 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2008
2.1596 0.9252 0.8591 0.8591
free energy = -0.147753432400E+04 energy without entropy= -0.147755568780E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 2960
total energy-change (2. order) : 0.8350299E-03 (-0.2313919E-02)
number of electron 961.9999613 magnetization
augmentation part -3.1274995 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2345
2.2261 0.9840 0.9840 0.9891 0.9891
free energy = -0.147753348897E+04 energy without entropy= -0.147755479644E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
eigenvalue-minimisations : 2896
total energy-change (2. order) : 0.2738567E-03 (-0.3212515E-03)
number of electron 961.9999613 magnetization
augmentation part -3.1234421 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2717
2.4730 1.2845 1.2845 0.8115 0.8883 0.8883
free energy = -0.147753321511E+04 energy without entropy= -0.147755449968E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 8) ---------------------------------------
eigenvalue-minimisations : 3280
total energy-change (2. order) : 0.2116450E-03 (-0.6016892E-04)
number of electron 961.9999613 magnetization
augmentation part -3.1199809 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2792
2.4859 1.3391 1.3391 0.9228 0.9228 0.9722 0.9722
free energy = -0.147753300346E+04 energy without entropy= -0.147755425626E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 9) ---------------------------------------
eigenvalue-minimisations : 3216
total energy-change (2. order) : 0.2877260E-04 (-0.4848161E-04)
number of electron 961.9999613 magnetization
augmentation part -3.1179950 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2198
2.6105 1.3453 1.3453 1.0146 1.0146 0.8034 0.8126 0.8126
free energy = -0.147753297469E+04 energy without entropy= -0.147755420714E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 10) ---------------------------------------
eigenvalue-minimisations : 2776
total energy-change (2. order) :-0.3200454E-05 (-0.1960035E-04)
number of electron 961.9999613 magnetization
augmentation part -3.1189659 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2982
2.7948 1.9784 1.1616 1.1616 0.8819 0.9659 0.9659 0.8869 0.8869
free energy = -0.147753297789E+04 energy without entropy= -0.147755420328E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 11) ---------------------------------------
eigenvalue-minimisations : 2824
total energy-change (2. order) :-0.1540004E-04 (-0.8363429E-05)
number of electron 961.9999613 magnetization
augmentation part -3.1192777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3263
3.0047 2.0428 1.2398 1.1571 1.1571 0.8922 1.0330 1.0330 0.8513 0.8513
free energy = -0.147753299329E+04 energy without entropy= -0.147755420968E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 12) ---------------------------------------
eigenvalue-minimisations : 3000
total energy-change (2. order) :-0.3821167E-04 (-0.7353029E-05)
number of electron 961.9999613 magnetization
augmentation part -3.1199833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3866
3.5157 2.4254 1.0199 1.0199 1.4016 1.4016 0.8758 0.8758 0.8077 0.9543
0.9543
free energy = -0.147753303150E+04 energy without entropy= -0.147755423728E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 13) ---------------------------------------
eigenvalue-minimisations : 3080
total energy-change (2. order) :-0.2898854E-04 (-0.8780835E-05)
number of electron 961.9999613 magnetization
augmentation part -3.1204758 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3274
3.5108 2.4464 1.3923 1.3923 1.1132 1.1132 0.8631 0.8631 0.8573 0.8573
0.7599 0.7599
free energy = -0.147753306049E+04 energy without entropy= -0.147755425952E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 14) ---------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) :-0.1280800E-04 (-0.7140435E-05)
number of electron 961.9999613 magnetization
augmentation part -3.1198717 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3274
3.6859 2.4668 1.3720 1.3720 1.1392 1.1392 0.8813 0.8813 0.8777 0.8777
0.8238 0.8696 0.8696
free energy = -0.147753307330E+04 energy without entropy= -0.147755427187E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 15) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1026905E-04 (-0.8882918E-06)
number of electron 961.9999613 magnetization
augmentation part -3.1198264 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3981
4.3133 2.6503 1.0043 1.0043 1.5393 1.3845 1.2419 1.2419 0.8610 0.8610
0.9914 0.9914 0.7801 0.7093
free energy = -0.147753308357E+04 energy without entropy= -0.147755428146E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 16) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.2360217E-04 (-0.1596817E-05)
number of electron 961.9999613 magnetization
augmentation part -3.1197330 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4008
4.7596 2.6503 0.9478 0.9478 1.7118 1.2807 1.2424 1.2424 1.0544 1.0544
0.8752 0.8752 0.7925 0.7890 0.7890
free energy = -0.147753310717E+04 energy without entropy= -0.147755430345E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 17) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.1105206E-04 (-0.4673901E-06)
number of electron 961.9999613 magnetization
augmentation part -3.1195712 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4337
5.0294 2.7428 2.0045 0.9446 0.9446 1.4121 1.4121 1.1545 1.1545 0.8613
0.8613 0.9364 0.9364 0.9600 0.7925 0.7925
free energy = -0.147753311822E+04 energy without entropy= -0.147755431338E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 18) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.8082374E-05 (-0.3233230E-06)
number of electron 961.9999613 magnetization
augmentation part -3.1195712 magnetization
free energy = -0.147753312631E+04 energy without entropy= -0.147755432095E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
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E-fermi : 1.3511 XC(G=0): -6.6969 alpha+bet : -7.1565
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
18.956 26.450 -0.000 -0.000 0.000 -0.000 -0.001 0.000
26.450 36.912 -0.000 -0.000 0.000 -0.000 -0.001 0.000
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0.000 0.000 0.000 0.000 7.941 0.000 0.000 14.814
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 441.19772 441.19772 441.19772
Ewald 37422.44370-43481.31925 29250.96437 -558.62129 292.76880 253.59486
Hartree 47668.27917-31279.34176 42601.52732 293.83815 546.40281 254.41904
E(xc) -3545.89360 -3544.02702 -3554.59067 -3.78560 -0.92133 -0.04211
Local -96780.80368 62995.21277-84134.22359 -33.65249 -873.37824 -514.01719
n-local 4356.56394 4320.26250 4248.03217 -18.86469 -4.07788 -2.38359
augment -583.57219 -566.45084 -533.59247 19.17945 2.11724 0.53233
Kinetic 11097.17861 10994.63451 11704.52538 313.00069 32.18133 0.52360
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 75.3936765 -119.8313673 23.8402168 11.0942111 -4.9072729 -7.3730671
in kB 20.8312347 -33.1093461 6.5870398 3.0653249 -1.3558770 -2.0371747
external PRESSURE = -1.8970239 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5798.70
direct lattice vectors reciprocal lattice vectors
11.600790000 0.000000000 0.000000000 0.086201026 0.000000000 0.000000000
0.000000000 30.467720000 0.000000000 0.000000000 0.032821622 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
11.600790000 30.467720000 16.406010000 0.086201026 0.032821622 0.060953273
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.581E+02 -.460E+02 0.741E+02 -.913E-12 0.540E-11 -.455E-12 0.578E+02 0.459E+02 -.741E+02 0.192E-01 0.296E-01 0.475E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.60079 10.26713 2.41792 0.003640 -0.013320 0.049557
10.60079 12.20059 1.05075 0.004083 0.012824 -0.063272
0.93346 10.26713 3.78509 -0.011487 -0.011928 -0.040135
0.93346 12.20059 16.08959 -0.006487 0.020408 0.059830
10.59403 18.05238 2.51402 0.054209 0.287610 -1.035368
10.61085 4.39246 1.00180 0.095837 0.482590 0.278210
0.93491 18.04255 3.68317 -0.217285 0.317400 1.024436
0.94298 4.39419 16.13739 0.108602 0.489792 -0.272484
10.60524 6.36628 2.42104 0.034930 -0.198623 -0.161056
10.59960 16.11042 1.03364 -0.063430 0.246417 0.257419
0.93685 6.36707 3.78212 0.048021 -0.192887 0.160055
0.93161 16.10862 16.10193 -0.032243 0.222791 -0.271383
10.60079 14.13406 2.41792 -0.000925 0.329646 -0.006267
10.60079 8.33366 1.05075 0.012094 -0.238731 -0.000089
0.93346 14.13406 3.78509 -0.017465 0.309519 0.003021
0.93346 8.33366 16.08959 0.003736 -0.238780 -0.005327
10.60079 10.26713 7.88659 -0.010555 -0.013678 0.045882
10.60079 12.20059 6.51942 0.001763 0.021682 -0.056780
0.93346 10.26713 9.25376 0.000716 -0.015805 -0.044290
0.93346 12.20059 5.15225 0.004439 0.010528 0.047410
10.59372 18.05006 7.98673 0.049609 0.296744 -1.061601
10.61070 4.39248 6.47078 0.088644 0.485782 0.268833
0.93385 18.04040 9.15074 -0.250412 0.310343 1.086153
0.94363 4.39409 5.19962 0.092959 0.498389 -0.276699
10.60501 6.36638 7.88941 0.036888 -0.194494 -0.159917
10.59985 16.11193 6.50206 -0.067624 0.235690 0.269737
0.93752 6.36681 9.25025 0.051602 -0.194599 0.160890
0.93208 16.10703 5.16534 -0.030486 0.228467 -0.273968
10.60079 14.13406 7.88659 -0.010920 0.331088 -0.015014
10.60079 8.33366 6.51942 0.009022 -0.234953 0.001848
0.93346 14.13406 9.25376 -0.009558 0.321060 0.005742
0.93346 8.33366 5.15225 0.012322 -0.234336 -0.005914
10.60079 10.26713 13.35526 0.002603 -0.014287 0.041317
10.60079 12.20059 11.98809 -0.004976 0.019494 -0.047765
0.93346 10.26713 14.72243 0.006360 -0.014705 -0.035616
0.93346 12.20059 10.62092 0.002706 0.015895 0.048336
10.59397 18.05163 13.45148 0.043671 0.315368 -1.039364
10.61053 4.39272 11.93955 0.101081 0.478600 0.268234
0.93447 18.04277 14.62010 -0.216782 0.362645 1.022196
0.94347 4.39402 10.66859 0.101107 0.505477 -0.274284
10.60579 6.36652 13.35825 0.044619 -0.196586 -0.153971
10.59905 16.10961 11.97160 -0.066860 0.233992 0.265284
0.93815 6.36640 14.72005 0.045995 -0.190163 0.150889
0.93104 16.10920 10.63520 -0.035089 0.220620 -0.257619
10.60079 14.13406 13.35526 -0.002870 0.331577 -0.008154
10.60079 8.33366 11.98809 0.004236 -0.241627 0.001173
0.93346 14.13406 14.72243 -0.000209 0.301283 0.011896
0.93346 8.33366 10.62092 0.009373 -0.233971 -0.007747
2.86693 10.26713 2.41792 0.004808 -0.013452 0.049964
2.86693 12.20059 1.05075 0.002397 0.013853 -0.064160
4.80039 10.26713 3.78509 -0.010982 -0.012004 -0.040301
4.80039 12.20059 16.08959 -0.004048 0.019125 0.059777
2.86081 18.05246 2.51421 0.054902 0.274866 -1.030403
2.87691 4.39242 1.00180 0.096082 0.485132 0.277529
4.80222 18.04290 3.68445 -0.210541 0.314629 1.021362
4.80989 4.39411 16.13743 0.107883 0.493381 -0.271504
2.87141 6.36630 2.42108 0.034545 -0.198827 -0.161115
2.86551 16.11028 1.03351 -0.062822 0.249516 0.258622
4.80380 6.36708 3.78214 0.048184 -0.193068 0.159919
4.79864 16.10847 16.10242 -0.032252 0.226832 -0.271624
2.86693 14.13406 2.41792 -0.000697 0.329854 -0.004808
2.86693 8.33366 1.05075 0.012054 -0.238858 -0.000307
4.80039 14.13406 3.78509 -0.017615 0.311163 0.004707
4.80039 8.33366 16.08959 0.003891 -0.238635 -0.004545
2.86693 10.26713 7.88659 -0.010126 -0.014130 0.043085
2.86693 12.20059 6.51942 0.000492 0.021051 -0.051155
4.80039 10.26713 9.25376 0.000788 -0.016447 -0.041676
4.80039 12.20059 5.15225 0.003748 0.010552 0.048356
2.86047 18.02276 7.98992 0.017924 0.195034 -0.979316
2.87681 4.39256 6.47079 0.088445 0.489528 0.267064
4.79860 18.02731 9.15613 -0.273767 0.515081 1.129007
4.81055 4.39404 5.19958 0.092924 0.500323 -0.274946
2.87112 6.36637 7.88937 0.037815 -0.195247 -0.161631
2.86517 16.11174 6.50225 -0.067346 0.146705 0.233201
4.80446 6.36676 9.25021 0.052244 -0.197191 0.160563
4.79961 16.10702 5.16589 -0.023368 0.232372 -0.259946
2.86693 14.13406 7.88659 -0.009245 0.323223 -0.026453
2.86693 8.33366 6.51942 0.009171 -0.235073 0.003037
4.80039 14.13406 9.25376 -0.009288 0.314586 0.013981
4.80039 8.33366 5.15225 0.012065 -0.234071 -0.005314
2.86693 10.26713 13.35526 0.001818 -0.014295 0.041166
2.86693 12.20059 11.98809 -0.003346 0.019439 -0.047873
4.80039 10.26713 14.72243 0.006199 -0.014817 -0.036634
4.80039 12.20059 10.62092 0.002325 0.016254 0.042588
2.86011 18.05230 13.45117 0.051055 0.302037 -1.047126
2.87652 4.39272 11.93959 0.101189 0.488071 0.265987
4.80145 18.04296 14.61985 -0.219454 0.335454 1.027034
4.81015 4.39379 10.66853 0.097986 0.514174 -0.269203
2.87193 6.36652 13.35827 0.044789 -0.196658 -0.154019
2.86711 16.10896 11.97125 -0.081493 0.238463 0.266935
4.80503 6.36645 14.71999 0.046031 -0.190720 0.151733
4.79682 16.10967 10.63270 -0.038260 0.162152 -0.208200
2.86693 14.13406 13.35526 -0.012276 0.331393 -0.006749
2.86693 8.33366 11.98809 0.004679 -0.241563 0.001063
4.80039 14.13406 14.72243 -0.003611 0.308297 0.008770
4.80039 8.33366 10.62092 0.009543 -0.234542 -0.008518
6.73386 10.26713 2.41792 0.003954 -0.013493 0.050032
6.73386 12.20059 1.05075 0.003174 0.013553 -0.063621
8.66732 10.26713 3.78509 -0.010303 -0.012210 -0.040027
8.66732 12.20059 16.08959 -0.004709 0.019790 0.059595
6.72723 18.05225 2.51419 0.059663 0.284616 -1.033489
6.74391 4.39241 1.00179 0.095747 0.484088 0.277688
8.66882 18.04157 3.68356 -0.222932 0.326841 1.021121
8.67688 4.39414 16.13742 0.108474 0.488877 -0.273112
6.73831 6.36631 2.42108 0.034806 -0.198935 -0.161269
6.73264 16.11035 1.03370 -0.063727 0.246557 0.259239
8.67075 6.36708 3.78213 0.047713 -0.192956 0.160029
8.66531 16.10858 16.10227 -0.029263 0.221245 -0.269591
6.73386 14.13406 2.41792 -0.001420 0.330190 -0.004884
6.73386 8.33366 1.05075 0.012260 -0.238621 -0.000412
8.66732 14.13406 3.78509 -0.014964 0.310449 0.004403
8.66732 8.33366 16.08959 0.003831 -0.238729 -0.005055
6.73386 10.26713 7.88659 -0.010628 -0.014454 0.042161
6.73386 12.20059 6.51942 0.002384 0.021719 -0.049199
8.66732 10.26713 9.25376 0.000096 -0.016175 -0.043248
8.66732 12.20059 5.15225 0.002375 0.010481 0.047288
6.72108 18.01609 7.99200 -0.078804 0.592941 -0.907608
6.74375 4.39240 6.47091 0.086690 0.492746 0.264752
8.66755 18.03798 9.15138 -0.221613 0.447436 1.056508
8.67751 4.39409 5.19961 0.092242 0.497709 -0.275861
6.73803 6.36633 7.88931 0.037682 -0.195664 -0.161329
6.73279 16.11343 6.50468 -0.067346 0.109526 0.198177
8.67129 6.36680 9.25018 0.050722 -0.196583 0.159754
8.66460 16.10688 5.16560 -0.018490 0.231846 -0.262901
6.73386 14.13406 7.88659 -0.011701 0.324197 -0.029516
6.73386 8.33366 6.51942 0.009282 -0.235189 0.003105
8.66732 14.13406 9.25376 -0.010257 0.315522 0.008066
8.66732 8.33366 5.15225 0.011387 -0.234097 -0.005609
6.73386 10.26713 13.35526 0.002599 -0.014383 0.041681
6.73386 12.20059 11.98809 -0.005305 0.019005 -0.048439
8.66732 10.26713 14.72243 0.005861 -0.014896 -0.035917
8.66732 12.20059 10.62092 0.003629 0.015855 0.046208
6.72753 18.04906 13.45186 0.047844 0.296288 -1.045904
6.74344 4.39259 11.93953 0.100251 0.486416 0.264999
8.66864 18.04196 14.62009 -0.212189 0.349046 1.028226
8.67733 4.39373 10.66854 0.098738 0.504433 -0.272056
6.73888 6.36656 13.35837 0.044461 -0.197807 -0.154805
6.73188 16.10947 11.96987 -0.072619 0.235783 0.251629
8.67204 6.36642 14.72003 0.046099 -0.190593 0.151481
8.66672 16.10950 10.63344 -0.020545 0.199478 -0.250868
6.73386 14.13406 13.35526 0.001340 0.332985 -0.015065
6.73386 8.33366 11.98809 0.004122 -0.241623 0.000634
8.66732 14.13406 14.72243 -0.002654 0.305370 0.011418
8.66732 8.33366 10.62092 0.009736 -0.234333 -0.007977
6.25740 22.95194 7.04504 0.241657 1.009887 1.147354
7.93567 25.10814 10.98728 -0.604523 -1.220915 -0.855000
10.59792 19.78203 2.25480 0.498786 -1.162489 -1.143033
10.61151 2.80671 1.56745 -0.402426 0.129567 0.490171
0.87494 19.75989 3.95660 1.547504 -1.361297 1.542149
0.94139 2.80892 15.57232 -0.382824 0.094301 -0.471587
10.59440 19.78089 7.72225 0.469360 -1.216025 -1.104801
10.61099 2.80615 7.03627 -0.378727 0.109623 0.489972
0.87430 19.75985 9.42241 1.673453 -1.468617 1.549571
0.94113 2.80825 4.63573 -0.376085 0.085238 -0.469809
10.59647 19.77890 13.19274 0.573585 -1.229863 -1.162685
10.61115 2.80649 12.50420 -0.383739 0.114108 0.489980
0.87421 19.75859 14.89259 1.618740 -1.437867 1.560463
0.94079 2.80833 10.10403 -0.362560 0.077664 -0.476389
2.86332 19.78302 2.25381 0.464464 -1.127355 -1.128759
2.87759 2.80665 1.56740 -0.395855 0.122866 0.490836
4.74230 19.76160 3.95347 1.560840 -1.336389 1.542085
4.80825 2.80878 15.57221 -0.377754 0.088758 -0.473616
2.84800 19.73873 7.72489 0.420024 -1.522377 -1.247184
2.87711 2.80636 7.03624 -0.371762 0.102762 0.492083
4.73003 19.73978 9.44896 1.870175 -1.901294 1.889551
4.80796 2.80806 4.63587 -0.367636 0.076377 -0.470213
2.86300 19.78172 13.19099 0.498256 -1.181250 -1.131603
2.87708 2.80671 12.50417 -0.359523 0.092738 0.493054
4.74165 19.75949 14.89226 1.595399 -1.405642 1.544648
4.80725 2.80747 10.10435 -0.332081 0.046078 -0.478760
6.73070 19.78259 2.25356 0.470795 -1.140607 -1.144891
6.74453 2.80659 1.56739 -0.398806 0.124617 0.490178
8.60849 19.76000 3.95383 1.588042 -1.398264 1.537647
8.67526 2.80878 15.57217 -0.387319 0.097485 -0.471410
6.69847 19.73178 7.75992 1.404345 -2.154635 -1.324794
6.74390 2.80600 7.03642 -0.364552 0.095485 0.493821
8.60757 19.75496 9.42756 1.536713 -1.541831 1.510049
8.67496 2.80811 4.63587 -0.375748 0.083935 -0.468797
6.72828 19.77853 13.19030 0.449637 -1.188736 -1.117449
6.74396 2.80602 12.50393 -0.367336 0.093837 0.490023
8.60814 19.75766 14.89332 1.715465 -1.478734 1.615238
8.67444 2.80740 10.10406 -0.360560 0.069958 -0.475187
9.29903 26.04218 10.84819 0.820642 0.868867 -0.226963
8.15799 23.94512 12.16767 -0.001605 0.391822 0.345052
6.51035 25.91785 11.32876 -0.985177 0.782204 0.201619
6.25425 23.73801 5.58988 -0.072043 0.745312 -1.293877
4.92345 21.99746 7.28430 -1.094051 -0.358117 0.035289
7.65314 22.08241 7.16603 0.251865 -0.316402 -0.203277
9.75501 20.14564 2.58454 -0.561263 0.137692 0.217588
11.47999 2.37704 1.57441 0.254515 -0.132956 0.090858
0.05012 20.05457 3.55841 -1.204978 0.570597 -0.592085
1.81367 2.39023 15.50745 0.217948 -0.106381 -0.107873
9.75052 20.14101 8.06036 -0.544578 0.093900 0.258125
11.48068 2.37765 7.04317 0.231842 -0.117246 0.091764
0.04923 20.05510 9.03213 -1.320599 0.611161 -0.598082
1.81398 2.39068 4.56992 0.215114 -0.102304 -0.109932
9.75817 20.14997 13.52053 -0.613959 0.186973 0.229865
11.48024 2.37704 12.51244 0.235182 -0.122469 0.095624
0.05112 20.05667 14.49718 -1.269854 0.611496 -0.608679
1.81405 2.39084 10.03905 0.200400 -0.095377 -0.105299
2.01938 20.14515 2.58499 -0.538118 0.116214 0.210248
3.74629 2.37712 1.57445 0.248899 -0.128836 0.091133
3.91610 20.05147 3.55673 -1.240671 0.549813 -0.629083
5.68082 2.39045 15.50765 0.215208 -0.103081 -0.106045
2.01396 20.11371 8.06854 -0.591789 -0.104761 0.339902
3.74688 2.37777 7.04303 0.225651 -0.112442 0.089990
3.93385 20.05271 9.03594 -1.565584 0.750135 -0.795156
5.68111 2.39073 4.56979 0.207519 -0.098009 -0.110354
2.02130 20.14654 13.52313 -0.561486 0.144812 0.222897
3.74672 2.37731 12.51261 0.211890 -0.107552 0.096700
3.91694 20.05537 14.49754 -1.254127 0.594879 -0.599046
5.68207 2.39189 10.03895 0.177455 -0.075667 -0.104379
5.88744 20.14467 2.58563 -0.542990 0.113859 0.219806
7.61318 2.37706 1.57445 0.251706 -0.131068 0.091207
7.78327 20.05417 3.55882 -1.249838 0.575650 -0.609312
9.54756 2.39027 15.50756 0.223153 -0.109066 -0.107694
5.88451 20.15909 8.02601 -1.354261 0.569586 0.251303
7.61421 2.37814 7.04276 0.221611 -0.108841 0.089141
7.78918 20.05328 9.01632 -1.234639 0.603658 -0.670541
9.54789 2.39068 4.56983 0.214693 -0.102508 -0.110517
5.88519 20.14102 13.52481 -0.527387 0.099894 0.214867
7.61402 2.37776 12.51265 0.222925 -0.111054 0.097075
7.78633 20.05382 14.50150 -1.377292 0.637535 -0.640304
9.54852 2.39142 10.03920 0.201939 -0.096192 -0.104952
10.39638 27.84674 10.15595 0.420854 -1.499661 0.292554
9.45221 26.91938 8.90220 0.515324 -0.384645 0.121408
8.14999 28.99654 9.55957 0.868003 0.010797 0.000280
8.25587 28.37057 11.25504 0.232029 0.110706 -0.133409
7.58034 27.44557 9.90641 -0.293144 0.181746 -0.186427
6.63710 27.94111 11.23176 -0.079553 -0.012728 -0.084622
6.01468 27.20044 9.77070 -0.240576 -0.180908 -1.011050
4.60326 28.81124 10.78230 0.017207 -0.404467 0.087608
4.67509 27.94187 12.35768 -0.520672 -0.081180 -0.094026
3.83867 27.15769 10.89021 -0.384052 0.497749 0.518265
7.29633 22.26526 13.19342 0.627004 0.357973 -0.134145
6.47545 23.82437 13.36618 -0.212556 0.209159 0.282202
5.17269 22.34314 11.81250 -0.178238 -0.229329 0.243142
6.62809 22.14651 10.80310 -0.156042 -0.123817 0.071197
5.84083 23.73298 10.97708 -0.308066 0.000740 -0.092749
9.76946 21.88372 6.80689 -0.610556 -0.163581 0.326117
8.70910 21.94559 5.40473 0.010315 -0.161369 -0.449709
9.85957 24.16030 5.70783 0.435605 0.068154 -0.367398
9.25028 24.23521 7.35972 0.293946 0.092094 -0.114257
8.11879 24.31170 5.99534 0.156585 0.332051 -0.170331
2.75699 21.69818 7.56525 1.259085 -0.094962 0.735110
3.41911 23.30978 7.99489 0.119155 0.039183 0.397218
2.17943 23.42648 5.76895 -0.634097 -0.513725 0.527961
3.31808 22.12435 5.19009 -0.407544 0.051869 0.266622
3.82941 23.67682 5.83425 -0.327619 0.411534 -0.290711
4.73223 22.96979 4.59688 -0.387396 -0.226717 -0.263896
4.53182 24.68827 4.95049 -0.485732 0.992758 0.417712
4.39080 24.18321 2.65324 0.360576 0.017940 0.269862
6.00867 23.40710 2.69580 0.215629 0.250258 -0.375180
5.82268 25.21693 3.01356 0.220085 -0.125556 -0.582116
6.27647 25.24436 8.18633 -0.076727 -0.085533 -0.198585
5.53767 24.05369 9.22825 -0.195393 -0.101276 -0.271309
8.51771 24.32140 8.68598 0.228579 0.325617 0.176023
7.86994 23.01550 9.55561 0.138262 0.221156 0.336705
6.37539 24.19716 8.52749 0.373938 0.264233 0.110558
7.70467 24.08845 9.36995 -0.490467 0.165295 -0.474572
9.50406 27.19741 9.97027 0.520045 0.608110 -0.003598
8.36209 28.11263 10.19164 -0.253516 0.392476 -0.428602
5.96741 27.18368 10.83928 0.177188 0.529119 1.559669
4.65130 27.81123 11.26358 -0.449401 -1.669622 0.119927
7.00852 23.18900 12.65794 -0.087609 0.122962 -0.502177
6.10505 22.81391 11.49702 0.026377 -0.150972 0.299610
8.85314 22.35893 6.40003 -0.273712 0.614020 0.003479
9.04315 23.86050 6.35661 0.318823 -0.058085 -0.120025
3.52081 22.45585 7.31773 -0.700856 -0.225091 0.051778
3.11879 22.89665 5.95299 0.020544 0.366928 -0.028468
5.19732 23.93558 4.60299 1.019245 -1.346343 -0.679439
5.39750 24.20873 3.12727 1.065492 0.440668 0.399660
-----------------------------------------------------------------------------------
total drift: -0.282498 0.014842 0.010460
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1477.5331263065 eV
energy without entropy= -1477.5543209454 energy(sigma->0) = -1477.54019119
d Force = 0.7750954E+00[ 0.222E-01, 0.153E+01] d Energy = 0.7802031E+00-0.511E-02
d Force =-0.1001605E+03[-0.102E+03,-0.983E+02] d Ewald =-0.1000956E+03-0.649E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) : 0.7049868E+01 (-0.2439144E+03)
number of electron 961.9999965 magnetization
augmentation part -3.1742414 magnetization
free energy = -0.147048324998E+04 energy without entropy= -0.147050062109E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 2768
total energy-change (2. order) :-0.1069745E+02 (-0.1283882E+02)
number of electron 961.9999959 magnetization
augmentation part -3.5776995 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7077
0.7077
free energy = -0.148118070396E+04 energy without entropy= -0.148119684351E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 2968
total energy-change (2. order) : 0.5121474E+00 (-0.3073276E+00)
number of electron 961.9999959 magnetization
augmentation part -3.4101683 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1089
1.1089 1.1089
free energy = -0.148066855652E+04 energy without entropy= -0.148068509828E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 2936
total energy-change (2. order) : 0.3547225E+00 (-0.3253276E+00)
number of electron 961.9999960 magnetization
augmentation part -3.7785378 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0772
1.5673 1.0466 0.6177
free energy = -0.148031383407E+04 energy without entropy= -0.148033131738E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 2712
total energy-change (2. order) :-0.3983336E-01 (-0.6776995E-01)
number of electron 961.9999961 magnetization
augmentation part -3.8703020 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1375
2.0222 1.0005 0.7635 0.7635
free energy = -0.148035366743E+04 energy without entropy= -0.148037118714E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
eigenvalue-minimisations : 3216
total energy-change (2. order) : 0.4673254E-01 (-0.1720284E-01)
number of electron 961.9999961 magnetization
augmentation part -3.7940356 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2284
1.8301 1.3711 1.0957 0.9226 0.9226
free energy = -0.148030693489E+04 energy without entropy= -0.148032430346E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 7) ---------------------------------------
eigenvalue-minimisations : 2768
total energy-change (2. order) : 0.1571317E-01 (-0.3524522E-01)
number of electron 961.9999961 magnetization
augmentation part -3.6669885 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2243
2.3589 0.9666 0.9666 1.1335 1.1335 0.7866
free energy = -0.148029122172E+04 energy without entropy= -0.148030833228E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 8) ---------------------------------------
eigenvalue-minimisations : 2856
total energy-change (2. order) : 0.1220640E-03 (-0.4139176E-02)
number of electron 961.9999961 magnetization
augmentation part -3.6662201 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2133
2.3751 1.0941 1.0941 1.1104 1.1104 0.9459 0.7633
free energy = -0.148029109965E+04 energy without entropy= -0.148030827872E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 9) ---------------------------------------
eigenvalue-minimisations : 2872
total energy-change (2. order) :-0.2557929E-04 (-0.1633540E-02)
number of electron 961.9999960 magnetization
augmentation part -3.6783864 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1637
2.4363 1.2670 1.2670 1.0133 1.0133 0.7528 0.7800 0.7800
free energy = -0.148029112523E+04 energy without entropy= -0.148030834168E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 10) ---------------------------------------
eigenvalue-minimisations : 3560
total energy-change (2. order) : 0.2652948E-04 (-0.2104018E-03)
number of electron 961.9999960 magnetization
augmentation part -3.6784032 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2023
2.4789 1.0714 1.0714 1.3147 1.3147 0.9293 0.9293 0.9933 0.7175
free energy = -0.148029109870E+04 energy without entropy= -0.148030830005E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 11) ---------------------------------------
eigenvalue-minimisations : 2832
total energy-change (2. order) :-0.2578636E-03 (-0.1403489E-03)
number of electron 961.9999961 magnetization
augmentation part -3.6800243 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1934
2.6085 1.5197 1.5197 0.9945 0.9945 0.8640 0.8640 0.8020 0.8836 0.8836
free energy = -0.148029135657E+04 energy without entropy= -0.148030856391E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 12) ---------------------------------------
eigenvalue-minimisations : 3104
total energy-change (2. order) :-0.6514068E-04 (-0.3703406E-04)
number of electron 961.9999961 magnetization
augmentation part -3.6846911 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1859
2.6338 1.6597 0.9378 0.9378 1.3196 1.0644 1.0644 0.9028 0.9028 0.9365
0.6854
free energy = -0.148029142171E+04 energy without entropy= -0.148030863590E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 13) ---------------------------------------
eigenvalue-minimisations : 2888
total energy-change (2. order) :-0.5826951E-04 (-0.4221327E-04)
number of electron 961.9999961 magnetization
augmentation part -3.6851769 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1595
2.6337 1.9543 0.9671 0.9671 1.2210 1.2210 0.9300 0.9300 0.9780 0.7639
0.6738 0.6738
free energy = -0.148029147998E+04 energy without entropy= -0.148030869775E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 14) ---------------------------------------
eigenvalue-minimisations : 2784
total energy-change (2. order) :-0.7903087E-04 (-0.7874906E-05)
number of electron 961.9999961 magnetization
augmentation part -3.6852480 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1992
2.8015 2.1910 1.3826 1.3826 0.9229 0.9229 0.9778 0.9778 0.8088 0.8088
0.8525 0.8525 0.7081
free energy = -0.148029155901E+04 energy without entropy= -0.148030877729E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 15) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.9652053E-04 (-0.1476931E-05)
number of electron 961.9999961 magnetization
augmentation part -3.6855713 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2634
3.0995 2.4576 1.7804 0.9464 0.9464 1.1726 1.1726 1.1274 0.9654 0.9654
0.7784 0.7417 0.7670 0.7670
free energy = -0.148029165553E+04 energy without entropy= -0.148030887492E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 16) ---------------------------------------
eigenvalue-minimisations : 2672
total energy-change (2. order) :-0.9377199E-04 (-0.3759359E-05)
number of electron 961.9999961 magnetization
augmentation part -3.6859623 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2707
3.4568 2.4352 1.8851 1.3170 1.3170 0.9490 0.9490 1.0778 0.9519 0.9519
0.8116 0.8116 0.7417 0.7417 0.6625
free energy = -0.148029174930E+04 energy without entropy= -0.148030896777E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 17) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.4533218E-04 (-0.3672706E-05)
number of electron 961.9999961 magnetization
augmentation part -3.6855816 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2641
3.6518 2.5080 1.7153 1.2553 1.2553 0.9649 0.9649 0.9852 0.9852 1.1070
0.9016 0.9016 0.7973 0.7327 0.7500 0.7500
free energy = -0.148029179463E+04 energy without entropy= -0.148030901213E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 18) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.1229153E-04 (-0.3763678E-06)
number of electron 961.9999961 magnetization
augmentation part -3.6854430 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3213
4.1517 2.5157 1.8451 1.3983 1.3983 0.9564 0.9564 1.1225 1.1225 1.0589
1.0589 0.7849 0.7849 0.9814 0.8039 0.8039 0.7180
free energy = -0.148029180692E+04 energy without entropy= -0.148030902465E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 19) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2719194E-04 (-0.1074561E-05)
number of electron 961.9999961 magnetization
augmentation part -3.6854103 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3367
4.7972 2.6188 1.7430 1.7430 0.9677 0.9677 1.0816 1.0816 1.2030 1.0480
1.0480 0.9864 0.9864 0.7975 0.7975 0.7115 0.7409 0.7409
free energy = -0.148029183412E+04 energy without entropy= -0.148030905194E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 20) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1485363E-04 (-0.3267601E-06)
number of electron 961.9999961 magnetization
augmentation part -3.6852198 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3429
4.9954 2.6760 1.9508 1.5535 1.3261 1.3261 1.0222 1.0222 0.9987 0.9987
0.9530 0.9530 0.7937 0.7937 0.9033 0.9033 0.8054 0.8054 0.7347
free energy = -0.148029184897E+04 energy without entropy= -0.148030906607E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 21) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.6373753E-05 (-0.3208614E-06)
number of electron 961.9999961 magnetization
augmentation part -3.6852198 magnetization
free energy = -0.148029185534E+04 energy without entropy= -0.148030907228E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
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E-fermi : 1.3686 XC(G=0): -6.7100 alpha+bet : -7.1565
k-point 1 : 0.0000 0.0000 0.0000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 441.19772 441.19772 441.19772
Ewald 36797.81374-44089.64644 30285.59445 -431.56470 410.17688 229.47901
Hartree 47399.31183-31827.14645 43252.80228 312.48460 614.72309 234.91512
E(xc) -3536.29337 -3534.37295 -3543.51501 -3.67426 -0.86219 -0.16697
Local -95971.35437 64141.82018-85775.51997 -139.68933 -1054.69709 -477.62979
n-local 4367.32314 4346.69313 4272.54308 -20.72885 -1.81090 2.17043
augment -582.93788 -569.69187 -540.01924 17.36690 1.67391 0.60049
Kinetic 11077.75490 10954.82829 11607.13323 294.85021 26.76370 1.03412
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1843026 -136.3183982 0.2165389 29.0445679 -4.0326185 -9.5975927
in kB -1.9850192 -37.6647044 0.0598296 8.0249994 -1.1142105 -2.6518100
external PRESSURE = -13.1966313 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5798.70
direct lattice vectors reciprocal lattice vectors
11.600790000 0.000000000 0.000000000 0.086201026 0.000000000 0.000000000
0.000000000 30.467720000 0.000000000 0.000000000 0.032821622 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
11.600790000 30.467720000 16.406010000 0.086201026 0.032821622 0.060953273
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.264E+02 -.341E+02 0.677E+02 -.264E+02 0.342E+02 -.722E+02 -.838E-01 -.542E-01 0.516E+01 -.212E-04 0.427E-04 0.232E-04
0.272E+02 -.389E+02 0.142E+02 -.275E+02 0.418E+02 -.157E+02 0.230E+00 -.430E+01 0.188E+01 0.768E-04 -.132E-04 -.100E-04
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0.706E+02 -.406E+02 -.362E+02 -.755E+02 0.380E+02 0.380E+02 0.482E+01 0.242E+01 -.149E+01 -.114E-03 0.902E-04 0.539E-04
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0.561E+02 -.768E+02 -.339E+01 -.579E+02 0.813E+02 0.743E+00 0.148E+01 -.466E+01 0.260E+01 -.995E-04 0.162E-03 0.412E-04
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0.243E+00 -.111E+03 0.507E+02 -.467E+01 0.113E+03 -.528E+02 0.476E+01 -.233E+01 0.192E+01 -.118E-03 0.323E-04 -.818E-04
0.631E+02 -.511E+02 -.219E+02 -.664E+02 0.466E+02 0.239E+02 0.384E+01 0.423E+01 -.146E+01 -.111E-03 0.684E-04 -.154E-04
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0.715E+02 -.987E+02 0.280E+02 -.771E+02 0.101E+03 -.286E+02 0.483E+01 -.269E+01 0.106E+01 -.876E-05 0.418E-04 0.273E-04
0.265E+02 -.368E+02 0.623E+02 -.259E+02 0.333E+02 -.656E+02 -.985E+00 0.379E+01 0.360E+01 0.920E-05 0.584E-04 -.477E-04
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-----------------------------------------------------------------------------------------------
-.955E+02 0.308E+01 0.804E+02 0.995E-13 0.745E-11 -.284E-13 0.953E+02 -.316E+01 -.804E+02 -.714E-02 0.903E-02 -.185E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.60079 10.26713 2.41792 0.004480 -0.014025 0.062501
10.60079 12.20059 1.05075 0.004885 0.021119 -0.074924
0.93346 10.26713 3.78509 -0.011463 -0.012336 -0.052412
0.93346 12.20059 16.08959 -0.005544 0.028095 0.068486
10.59769 18.04636 2.47717 -0.115150 0.241959 -0.376489
10.61767 4.43064 0.99502 0.076171 -0.702498 0.634273
0.92376 18.03159 3.71749 0.070303 0.501966 0.419265
0.95034 4.43288 16.14404 0.085430 -0.714113 -0.636432
10.60816 6.34375 2.40955 0.036271 0.162676 0.145416
10.59608 16.13771 1.04863 -0.026034 -0.084663 -0.143912
0.94014 6.34508 3.79371 0.033165 0.161282 -0.160458
0.92995 16.13438 16.08443 -0.055941 -0.135200 0.137115
10.60079 14.13406 2.41792 -0.004274 0.415329 -0.040451
10.60079 8.33366 1.05075 0.012902 -0.298658 0.037045
0.93346 14.13406 3.78509 -0.013197 0.381868 0.033027
0.93346 8.33366 16.08959 0.006019 -0.297504 -0.043456
10.60079 10.26713 7.88659 -0.009825 -0.014176 0.059305
10.60079 12.20059 6.51942 0.002151 0.031007 -0.069831
0.93346 10.26713 9.25376 0.001240 -0.016026 -0.057043
0.93346 12.20059 5.15225 0.004268 0.016757 0.057051
10.59716 18.04376 7.94997 -0.147197 0.208689 -0.390271
10.61719 4.43043 6.46380 0.075097 -0.696389 0.628608
0.92042 18.02753 9.18767 0.038477 0.412174 0.475176
0.95056 4.43303 5.20589 0.063933 -0.714100 -0.625372
10.60806 6.34399 7.87795 0.036279 0.150825 0.143104
10.59626 16.13925 6.51753 -0.018321 -0.096471 -0.126154
0.94100 6.34473 9.26156 0.036188 0.162862 -0.148169
0.93058 16.13269 5.14800 -0.063793 -0.126119 0.125414
10.60079 14.13406 7.88659 -0.014284 0.413374 -0.046088
10.60079 8.33366 6.51942 0.010057 -0.294255 0.038708
0.93346 14.13406 9.25376 -0.007474 0.398358 0.034886
0.93346 8.33366 5.15225 0.014226 -0.291468 -0.042148
10.60079 10.26713 13.35526 0.004036 -0.014623 0.053453
10.60079 12.20059 11.98809 -0.005693 0.029255 -0.059014
0.93346 10.26713 14.72243 0.006089 -0.015175 -0.046777
0.93346 12.20059 10.62092 0.002416 0.022503 0.058454
10.59691 18.04514 13.41463 -0.116090 0.237868 -0.363919
10.61758 4.43060 11.93248 0.082655 -0.704616 0.634263
0.92308 18.03202 14.65411 0.070548 0.520890 0.413805
0.95071 4.43296 10.67506 0.071480 -0.707443 -0.636228
10.60933 6.34410 13.34709 0.032780 0.161422 0.141426
10.59545 16.13629 11.98704 -0.037136 -0.106714 -0.125051
0.94165 6.34427 14.73121 0.038475 0.169182 -0.156556
0.92893 16.13492 10.61894 -0.065372 -0.160871 0.164220
10.60079 14.13406 13.35526 -0.001477 0.415937 -0.038020
10.60079 8.33366 11.98809 0.005364 -0.302035 0.039442
0.93346 14.13406 14.72243 0.001168 0.372400 0.043050
0.93346 8.33366 10.62092 0.011058 -0.291882 -0.044489
2.86693 10.26713 2.41792 0.006396 -0.013878 0.062997
2.86693 12.20059 1.05075 0.000986 0.021888 -0.075967
4.80039 10.26713 3.78509 -0.011571 -0.012419 -0.052187
4.80039 12.20059 16.08959 -0.005184 0.026374 0.068841
2.86462 18.04646 2.47758 -0.118999 0.241908 -0.376346
2.88373 4.43062 0.99503 0.076539 -0.703653 0.634696
4.79136 18.03158 3.71883 0.076440 0.527157 0.425305
4.81722 4.43279 16.14408 0.085263 -0.712442 -0.636039
2.87432 6.34377 2.40960 0.036416 0.162450 0.145424
2.86201 16.13765 1.04854 -0.027069 -0.084064 -0.141780
4.80710 6.34509 3.79372 0.033322 0.160814 -0.160395
4.79699 16.13434 16.08503 -0.059984 -0.133501 0.135199
2.86693 14.13406 2.41792 -0.001786 0.413910 -0.039066
2.86693 8.33366 1.05075 0.012562 -0.298632 0.036860
4.80039 14.13406 3.78509 -0.018446 0.387857 0.035833
4.80039 8.33366 16.08959 0.005847 -0.297345 -0.042254
2.86693 10.26713 7.88659 -0.009060 -0.014878 0.054596
2.86693 12.20059 6.51942 0.000473 0.027836 -0.060041
4.80039 10.26713 9.25376 0.001353 -0.017171 -0.053003
4.80039 12.20059 5.15225 0.004377 0.016882 0.057700
2.86238 17.99763 7.95828 -0.158139 0.249535 -0.294143
2.88329 4.43070 6.46374 0.075623 -0.700930 0.629066
4.78371 18.01323 9.19544 0.033813 0.461799 0.530326
4.81750 4.43294 5.20586 0.064001 -0.715727 -0.625337
2.87421 6.34396 7.87783 0.036506 0.152129 0.144011
2.86148 16.13505 6.51628 -0.021515 -0.255160 -0.195863
4.80795 6.34459 9.26149 0.035185 0.160448 -0.147154
4.79864 16.13280 5.14948 -0.058040 -0.131096 0.120198
2.86693 14.13406 7.88659 -0.011272 0.386300 -0.059705
2.86693 8.33366 6.51942 0.010107 -0.294291 0.040511
4.80039 14.13406 9.25376 -0.005883 0.383903 0.046883
4.80039 8.33366 5.15225 0.014264 -0.291246 -0.041560
2.86693 10.26713 13.35526 0.002381 -0.014462 0.054402
2.86693 12.20059 11.98809 -0.002645 0.028632 -0.060520
4.80039 10.26713 14.72243 0.006308 -0.015309 -0.048371
4.80039 12.20059 10.62092 0.001181 0.022105 0.049528
2.86348 18.04674 13.41378 -0.123619 0.229612 -0.368731
2.88353 4.43085 11.93250 0.084031 -0.710161 0.636510
4.78994 18.03203 14.65411 0.069298 0.497412 0.415648
4.81717 4.43252 10.67503 0.076369 -0.708102 -0.636163
2.87546 6.34412 13.34711 0.033374 0.162305 0.142773
2.86336 16.13555 11.98670 -0.048538 -0.091180 -0.119238
4.80853 6.34430 14.73119 0.039035 0.168766 -0.156233
4.79421 16.13298 10.61804 -0.062583 -0.230839 0.199603
2.86693 14.13406 13.35526 -0.018350 0.412615 -0.035637
2.86693 8.33366 11.98809 0.006322 -0.301749 0.038568
4.80039 14.13406 14.72243 -0.000458 0.383258 0.038197
4.80039 8.33366 10.62092 0.011233 -0.292923 -0.046175
6.73386 10.26713 2.41792 0.004608 -0.014094 0.063233
6.73386 12.20059 1.05075 0.003373 0.022022 -0.075439
8.66732 10.26713 3.78509 -0.009880 -0.012632 -0.051747
8.66732 12.20059 16.08959 -0.005433 0.027638 0.067723
6.73108 18.04620 2.47747 -0.116197 0.253225 -0.385441
6.75072 4.43056 0.99502 0.076500 -0.702643 0.634132
8.65746 18.03018 3.71769 0.073943 0.506462 0.415913
8.68425 4.43273 16.14404 0.084816 -0.711331 -0.636085
6.74122 6.34377 2.40960 0.036319 0.162220 0.145177
6.72911 16.13762 1.04882 -0.027828 -0.083576 -0.144216
8.67404 6.34509 3.79372 0.033330 0.160706 -0.160114
8.66375 16.13422 16.08496 -0.057224 -0.142136 0.135210
6.73386 14.13406 2.41792 -0.004246 0.415389 -0.038030
6.73386 8.33366 1.05075 0.013067 -0.298549 0.036625
8.66732 14.13406 3.78509 -0.010685 0.385599 0.037421
8.66732 8.33366 16.08959 0.005996 -0.297658 -0.043203
6.73386 10.26713 7.88659 -0.009707 -0.015989 0.050371
6.73386 12.20059 6.51942 0.001842 0.027233 -0.051671
8.66732 10.26713 9.25376 -0.000530 -0.016790 -0.054818
8.66732 12.20059 5.15225 0.000882 0.016790 0.056294
6.71686 17.99457 7.96514 -0.126244 0.373907 -0.215927
6.75018 4.43038 6.46388 0.074773 -0.696578 0.628379
8.65620 18.02712 9.18662 0.050753 0.505267 0.467807
8.68444 4.43295 5.20590 0.063362 -0.713189 -0.624351
6.74111 6.34390 7.87778 0.036428 0.150628 0.142655
6.72918 16.13602 6.51788 -0.023002 -0.261537 -0.179931
8.67472 6.34466 9.26142 0.035772 0.158918 -0.144770
8.66322 16.13257 5.14894 -0.040873 -0.126298 0.127492
6.73386 14.13406 7.88659 -0.015063 0.387087 -0.074648
6.73386 8.33366 6.51942 0.009923 -0.294857 0.042418
8.66732 14.13406 9.25376 -0.008120 0.390741 0.038383
8.66732 8.33366 5.15225 0.012778 -0.291456 -0.042044
6.73386 10.26713 13.35526 0.003597 -0.014712 0.054351
6.73386 12.20059 11.98809 -0.005587 0.028397 -0.060488
8.66732 10.26713 14.72243 0.005880 -0.015660 -0.046996
8.66732 12.20059 10.62092 0.003917 0.022752 0.054386
6.73085 18.04282 13.41462 -0.120916 0.203420 -0.362166
6.75042 4.43042 11.93245 0.083229 -0.706057 0.631919
8.65758 18.03062 14.65438 0.074957 0.498425 0.414679
8.68448 4.43214 10.67494 0.071445 -0.698250 -0.634158
6.74240 6.34412 13.34720 0.033122 0.159643 0.142676
6.72792 16.13602 11.98416 -0.026987 -0.093336 -0.129442
8.67556 6.34427 14.73122 0.038601 0.168786 -0.156059
8.66569 16.13446 10.61691 -0.027762 -0.152838 0.164070
6.73386 14.13406 13.35526 -0.000974 0.416979 -0.047311
6.73386 8.33366 11.98809 0.005539 -0.302056 0.038536
8.66732 14.13406 14.72243 0.000759 0.378318 0.042493
8.66732 8.33366 10.62092 0.011830 -0.292851 -0.045747
6.24978 23.02720 7.07832 0.111491 -1.185275 -0.288213
7.88931 25.08508 10.92409 0.946042 0.419963 1.071918
10.60086 19.75435 2.12749 -0.969705 -0.322083 0.318171
10.58957 2.81822 1.61320 1.082185 0.232499 0.021751
0.87125 19.73027 4.09992 -1.045915 -0.363031 -0.621057
0.91880 2.81991 15.52774 1.012226 0.276183 -0.081756
10.59378 19.75099 7.59629 -0.890835 -0.377351 0.351725
10.58973 2.81712 7.08192 1.047465 0.253086 0.017260
0.87609 19.72635 9.56504 -1.147382 -0.302073 -0.732444
0.91872 2.81876 4.59152 1.002599 0.283990 -0.084472
10.60230 19.74922 13.06447 -1.072244 -0.243130 0.348362
10.58968 2.81760 12.54973 1.052951 0.250108 0.019367
0.87268 19.72750 15.03645 -1.105199 -0.335290 -0.650939
0.91879 2.81885 10.05955 0.979148 0.297869 -0.085618
2.86473 19.75650 2.12680 -0.926726 -0.340689 0.311094
2.85584 2.81794 1.61315 1.071360 0.239095 0.021342
4.73996 19.73348 4.09617 -1.114180 -0.363899 -0.673521
4.78585 2.81963 15.52755 1.004438 0.280084 -0.081532
2.84278 19.69014 7.59188 -1.078793 -0.503953 0.331447
2.85606 2.81714 7.08198 1.035649 0.261210 0.017106
4.73419 19.69072 9.61219 -1.668794 -0.093536 -1.043835
4.78579 2.81826 4.59173 0.988534 0.291418 -0.083146
2.86536 19.75351 13.06372 -0.968830 -0.298970 0.315348
2.85630 2.81725 12.54976 1.012577 0.272445 0.018933
4.73976 19.72883 15.03537 -1.094765 -0.335558 -0.649207
4.78616 2.81688 10.06006 0.930195 0.323399 -0.081004
6.73250 19.75595 2.12577 -0.945809 -0.345847 0.307141
6.72269 2.81791 1.61310 1.075877 0.235712 0.021459
8.60645 19.72940 4.09643 -1.096707 -0.365660 -0.671905
8.65257 2.81986 15.52755 1.019696 0.271370 -0.082220
6.72834 19.67113 7.63237 -1.872186 0.223773 0.491154
6.72311 2.81659 7.08220 1.025937 0.265623 0.017524
8.59965 19.72172 9.56851 -0.935173 -0.455968 -0.624788
8.65255 2.81857 4.59176 1.001705 0.283050 -0.084607
6.72828 19.74866 13.06328 -0.918889 -0.328741 0.315817
6.72299 2.81645 12.54928 1.023740 0.264712 0.018751
8.61152 19.72400 15.03990 -1.303032 -0.246603 -0.748752
8.65254 2.81755 10.05977 0.975724 0.294262 -0.086170
9.30283 26.06468 10.83553 -0.444598 -0.324099 0.056837
8.13669 23.98765 12.18672 -0.018280 0.533892 -0.618181
6.52084 25.93621 11.33147 -1.114111 0.283466 0.350002
6.24551 23.72837 5.58140 0.461752 0.715759 -0.811613
4.89266 22.01457 7.27670 0.442736 0.154009 0.025311
7.64285 22.09922 7.12155 -0.747064 0.181787 0.442449
9.76604 20.11617 2.59403 0.932729 -0.390308 -0.568787
11.49123 2.36840 1.58051 -1.198281 0.654712 0.121114
0.05452 20.05420 3.53736 1.220931 -0.376892 0.848088
1.82419 2.38202 15.50034 -1.141608 0.615793 -0.049791
9.76248 20.10768 8.07359 0.857607 -0.382133 -0.534469
11.49134 2.36980 7.04933 -1.160176 0.634200 0.121146
0.04840 20.05663 9.01233 1.358824 -0.447470 0.918469
1.82452 2.38276 4.56268 -1.127239 0.608796 -0.050416
9.76785 20.12353 13.53012 1.046193 -0.451404 -0.628719
11.49092 2.36879 12.51894 -1.169763 0.637867 0.121889
0.05366 20.05821 14.47604 1.283910 -0.410742 0.888695
1.82405 2.38323 10.03213 -1.105043 0.597254 -0.050634
2.03074 20.11470 2.59441 0.887892 -0.370557 -0.551369
3.75740 2.36865 1.58058 -1.187096 0.649762 0.121026
3.91804 20.04974 3.53338 1.264594 -0.397344 0.842768
5.69131 2.38244 15.50068 -1.131707 0.611507 -0.049612
2.02211 20.06322 8.08795 0.944286 -0.644966 -0.567911
3.75736 2.37010 7.04909 -1.147781 0.630467 0.118982
3.92961 20.05725 9.01129 1.769340 -0.737848 1.304219
5.69146 2.38296 4.56248 -1.112953 0.601803 -0.051279
2.03265 20.11744 13.53315 0.929855 -0.390989 -0.571890
3.75677 2.36962 12.51920 -1.129975 0.622436 0.121344
3.91937 20.05614 14.47673 1.269033 -0.400166 0.878206
5.69166 2.38533 10.03202 -1.050637 0.571911 -0.052898
5.89890 20.11392 2.59554 0.902100 -0.380968 -0.548708
7.62436 2.36850 1.58057 -1.191542 0.651306 0.120981
7.78548 20.05382 3.53691 1.266954 -0.401377 0.865503
9.55824 2.38199 15.50051 -1.148404 0.617660 -0.050282
5.86499 20.14857 8.02820 1.840055 -1.038626 -1.063771
7.62464 2.37075 7.04870 -1.135309 0.622698 0.119198
7.79653 20.05274 8.99033 1.095263 -0.384319 0.754848
9.55842 2.38275 4.56253 -1.126476 0.607683 -0.050492
5.89676 20.10844 13.53506 0.885656 -0.378657 -0.544111
7.62449 2.37016 12.51926 -1.136988 0.622121 0.121776
7.78400 20.05595 14.48029 1.449800 -0.479891 0.988032
9.55867 2.38400 10.03236 -1.098013 0.587076 -0.050917
10.45857 27.75345 10.18377 0.344796 -0.893036 0.218195
9.49111 26.88986 8.90125 0.478971 0.008753 0.443065
8.19975 29.01656 9.54715 0.798970 0.403850 -0.298750
8.28555 28.38091 11.24058 0.108756 0.092162 -0.463515
7.61206 27.46020 9.86569 -0.366905 0.438936 -0.008844
6.58741 27.94537 11.25718 0.547216 0.487296 0.055300
5.97405 27.19022 9.76030 -0.123939 -0.020883 0.675676
4.60616 28.78198 10.78880 -0.001506 -1.401490 0.474047
4.63531 27.94250 12.38385 -0.509202 -0.430163 -0.840421
3.77015 27.16122 10.90847 -0.163249 0.078263 0.373348
7.34629 22.30033 13.17840 0.375878 0.324884 -0.167217
6.47359 23.83317 13.37596 -0.176919 -0.085254 -0.009815
5.16333 22.33035 11.82766 -0.105260 -0.209617 0.276551
6.61427 22.13631 10.81002 -0.151053 -0.154016 0.062440
5.81924 23.72171 10.98228 -0.321844 -0.153721 -0.049207
9.71585 21.87118 6.83021 -0.481266 0.042654 0.146463
8.70867 21.93541 5.39155 0.138533 0.190423 -0.128294
9.88601 24.16359 5.68456 0.311111 -0.001333 -0.254244
9.27840 24.24302 7.34634 0.294650 0.105395 -0.131421
8.13917 24.33289 5.98452 0.338262 0.313463 -0.140101
2.83000 21.66795 7.62801 0.566616 -0.253350 0.590727
3.42650 23.31500 8.02961 -0.037639 -0.380921 -0.056968
2.12495 23.39806 5.80096 -0.795290 -0.370232 0.498356
3.28251 22.12094 5.20854 -0.389807 0.290327 0.359288
3.77681 23.70331 5.85209 -0.279642 0.356170 -0.519858
4.74557 22.96216 4.54768 -0.539736 -0.422110 -0.115749
4.55502 24.72140 4.93770 0.414873 -0.492154 -0.233804
4.41914 24.18389 2.67789 0.921342 0.091411 0.476874
6.03760 23.40678 2.65474 -0.001146 0.755688 -0.042542
5.85027 25.23982 2.96762 0.260347 -0.240500 -0.227465
6.26864 25.23258 8.17352 -0.065626 0.299316 -0.247774
5.53487 24.05080 9.19455 -0.254705 -0.108554 -0.112392
8.52185 24.34031 8.71586 0.322866 0.389220 -0.040000
7.88335 23.04688 9.57394 0.036101 0.063195 0.289747
6.38479 24.19985 8.51531 0.149726 0.653629 0.712057
7.69005 24.10930 9.37188 -0.390891 -0.484561 -1.170903
9.51679 27.21250 9.97634 1.007299 -0.444502 -0.834819
8.39819 28.13903 10.16162 -0.945400 0.066900 0.449454
5.93722 27.18242 10.88904 1.216973 -0.522154 -1.604419
4.64096 27.72986 11.26974 -1.776255 1.025163 1.265054
7.00156 23.20487 12.63755 0.127209 0.203389 0.630323
6.09541 22.80144 11.50944 -0.123455 0.106262 -0.212456
8.83705 22.38991 6.38807 0.081584 -0.480129 -0.412474
9.06816 23.86950 6.34071 0.041391 0.386627 -0.133946
3.51124 22.45496 7.32065 -0.439301 0.578284 0.874490
3.07583 22.90276 5.97197 0.466672 0.099108 -0.344488
5.24310 23.90915 4.56940 -0.872990 0.594745 1.220181
5.45497 24.22660 3.14830 0.722745 -0.170894 -1.598402
-----------------------------------------------------------------------------------
total drift: -0.241303 -0.073854 0.023195
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1480.2918553437 eV
energy without entropy= -1480.3090722822 energy(sigma->0) = -1480.29759432
d Force = 0.2767525E+01[-0.248E+01, 0.801E+01] d Energy = 0.2758729E+01 0.880E-02
d Force = 0.1963341E+03[ 0.176E+03, 0.216E+03] d Ewald = 0.1983266E+03-0.199E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -2.758729 1 .order -2.767525 -8.014179 2.479129
(g-gl).g = 0.111E+02 g.g = 0.100E+02 gl.gl = 0.179E+02
g(Force) = 0.100E+02 g(Stress)= 0.000E+00 ortho =-0.977E-01
gamma = 0.61799
trial = 0.80242
opt step = 0.61284 (harmonic = 0.61284) maximal distance =0.12466654
next E = -1480.593509 (d E = -3.06038)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) : 0.1371389E+00 (-0.1393423E+02)
number of electron 961.9999815 magnetization
augmentation part -3.6215620 magnetization
free energy = -0.148015471005E+04 energy without entropy= -0.148017361980E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 2744
total energy-change (2. order) :-0.4651253E+00 (-0.5205492E+00)
number of electron 961.9999814 magnetization
augmentation part -3.4693930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7449
0.7449
free energy = -0.148061983537E+04 energy without entropy= -0.148063879422E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 3080
total energy-change (2. order) : 0.2115021E-01 (-0.1204716E-01)
number of electron 961.9999815 magnetization
augmentation part -3.5149993 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1656
1.1656 1.1656
free energy = -0.148059868515E+04 energy without entropy= -0.148061775715E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
eigenvalue-minimisations : 2960
total energy-change (2. order) : 0.1083126E-01 (-0.4148641E-02)
number of electron 961.9999815 magnetization
augmentation part -3.5450418 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2563
1.6478 0.9284 1.1927
free energy = -0.148058785390E+04 energy without entropy= -0.148060691053E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 5) ---------------------------------------
eigenvalue-minimisations : 2984
total energy-change (2. order) :-0.3319777E-03 (-0.1912165E-02)
number of electron 961.9999815 magnetization
augmentation part -3.5409331 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2982
2.2100 0.9076 1.0375 1.0375
free energy = -0.148058818588E+04 energy without entropy= -0.148060721260E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 6) ---------------------------------------
eigenvalue-minimisations : 3016
total energy-change (2. order) :-0.2963937E-03 (-0.5735341E-03)
number of electron 961.9999815 magnetization
augmentation part -3.5461236 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2390
2.3942 1.0913 1.0913 0.8091 0.8091
free energy = -0.148058848227E+04 energy without entropy= -0.148060753082E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 7) ---------------------------------------
eigenvalue-minimisations : 2792
total energy-change (2. order) : 0.1421299E-04 (-0.6220568E-04)
number of electron 961.9999815 magnetization
augmentation part -3.5489099 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2268
2.4210 1.2032 1.2032 0.7949 0.8691 0.8691
free energy = -0.148058846806E+04 energy without entropy= -0.148060750981E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 8) ---------------------------------------
eigenvalue-minimisations : 2960
total energy-change (2. order) : 0.4904074E-04 (-0.2294552E-04)
number of electron 961.9999815 magnetization
augmentation part -3.5468068 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2833
2.5441 1.4391 1.4391 0.8743 0.8743 0.9060 0.9060
free energy = -0.148058841902E+04 energy without entropy= -0.148060745342E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 9) ---------------------------------------
eigenvalue-minimisations : 2776
total energy-change (2. order) :-0.4471018E-05 (-0.9387678E-05)
number of electron 961.9999815 magnetization
augmentation part -3.5468068 magnetization
free energy = -0.148058842349E+04 energy without entropy= -0.148060745608E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
1 -87.8977 2 -87.8976 3 -87.8968 4 -87.8919 5 -87.9309
6 -87.9850 7 -87.8887 8 -87.9835 9 -87.7831 10 -87.7876
11 -87.7816 12 -87.7705 13 -87.9143 14 -87.9015 15 -87.9057
16 -87.9000 17 -87.8979 18 -87.8961 19 -87.8957 20 -87.8965
21 -87.8951 22 -87.9907 23 -87.8392 24 -87.9893 25 -87.7850
26 -87.7786 27 -87.7823 28 -87.7760 29 -87.9055 30 -87.9023
31 -87.8956 32 -87.9014 33 -87.8967 34 -87.8942 35 -87.8956
36 -87.8938 37 -87.8873 38 -87.9887 39 -87.8467 40 -87.9892
41 -87.7834 42 -87.7482 43 -87.7800 44 -87.7456 45 -87.8967
46 -87.9014 47 -87.8934 48 -87.9011 49 -87.8983 50 -87.8984
51 -87.8963 52 -87.8959 53 -87.9415 54 -87.9860 55 -87.8942
56 -87.9854 57 -87.7836 58 -87.7904 59 -87.7819 60 -87.7739
61 -87.9148 62 -87.9019 63 -87.9054 64 -87.9007 65 -87.8957
66 -87.8923 67 -87.8931 68 -87.8957 69 -87.8342 70 -87.9911
71 -87.7393 72 -87.9906 73 -87.7847 74 -87.7607 75 -87.7831
76 -87.7759 77 -87.8987 78 -87.9012 79 -87.8855 80 -87.9011
81 -87.8970 82 -87.8944 83 -87.8968 84 -87.8894 85 -87.9020
86 -87.9909 87 -87.8593 88 -87.9943 89 -87.7842 90 -87.7530
91 -87.7807 92 -87.7084 93 -87.8982 94 -87.9018 95 -87.8995
96 -87.9004 97 -87.8985 98 -87.8993 99 -87.8963 100 -87.8940
101 -87.9363 102 -87.9862 103 -87.8848 104 -87.9838 105 -87.7837
106 -87.7892 107 -87.7818 108 -87.7696 109 -87.9158 110 -87.9020
111 -87.9045 112 -87.9002 113 -87.8936 114 -87.8890 115 -87.8943
116 -87.8958 117 -87.7297 118 -87.9925 119 -87.7906 120 -87.9899
121 -87.7844 122 -87.7352 123 -87.7826 124 -87.7722 125 -87.8900
126 -87.9002 127 -87.8898 128 -87.9011 129 -87.8970 130 -87.8946
131 -87.8961 132 -87.8914 133 -87.9031 134 -87.9930 135 -87.8465
136 -87.9918 137 -87.7848 138 -87.7604 139 -87.7800 140 -87.7329
141 -87.9018 142 -87.9019 143 -87.8959 144 -87.9007 145 -87.7512
146 -87.6301 147 -74.6853 148 -74.7542 149 -74.4672 150 -74.7625
151 -74.6639 152 -74.7655 153 -74.4524 154 -74.7725 155 -74.6193
156 -74.7561 157 -74.3985 158 -74.7744 159 -74.7111 160 -74.7563
161 -74.4729 162 -74.7671 163 -74.6590 164 -74.7671 165 -74.2846
166 -74.7751 167 -74.6493 168 -74.7614 169 -74.4312 170 -74.7879
171 -74.6972 172 -74.7564 173 -74.4632 174 -74.7635 175 -74.3269
176 -74.7719 177 -74.3072 178 -74.7736 179 -74.6723 180 -74.7661
181 -74.4131 182 -74.7816 183 -73.8273 184 -73.4945 185 -74.0258
186 -74.1442 187 -74.0654 188 -73.6506 189 -38.1671 190 -38.5788
191 -37.8578 192 -38.5976 193 -38.1094 194 -38.5998 195 -37.8019
196 -38.6117 197 -38.0682 198 -38.5862 199 -37.7617 200 -38.6209
201 -38.2031 202 -38.5844 203 -37.8755 204 -38.6045 205 -38.1830
206 -38.6073 207 -37.5874 208 -38.6171 209 -38.1167 210 -38.6046
211 -37.8081 212 -38.6483 213 -38.1911 214 -38.5820 215 -37.8483
216 -38.5953 217 -37.5139 218 -38.6138 219 -37.5962 220 -38.6116
221 -38.1644 222 -38.6043 223 -37.7663 224 -38.6250 225 -35.5359
226 -35.5013 227 -35.8790 228 -35.5886 229 -35.9745 230 -35.8510
231 -35.6737 232 -35.6144 233 -35.4299 234 -35.5307 235 -35.1080
236 -35.0147 237 -35.1672 238 -35.0001 239 -35.1996 240 -35.1774
241 -35.0125 242 -35.3773 243 -35.3742 244 -35.1322 245 -35.5959
246 -35.4656 247 -35.6610 248 -35.3262 249 -35.8080 250 -35.7907
251 -35.6770 252 -35.5845 253 -35.4081 254 -35.5113 255 -35.4881
256 -35.4072 257 -35.4378 258 -35.1328 259 -51.8856 260 -51.6216
261 -53.5148 262 -52.0487 263 -53.4345 264 -52.4230 265 -52.9958
266 -51.5904 267 -53.0620 268 -51.6632 269 -53.3523 270 -51.7811
271 -53.4032 272 -52.3127
E-fermi : 1.3537 XC(G=0): -6.7133 alpha+bet : -7.1565
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2668 2.00000
2 -19.2097 2.00000
3 -19.1949 2.00000
4 -19.0906 2.00000
5 -19.0471 2.00000
6 -19.0188 2.00000
7 -19.0085 2.00000
8 -19.0065 2.00000
9 -18.9976 2.00000
10 -18.9557 2.00000
11 -18.9443 2.00000
12 -18.9347 2.00000
13 -18.9337 2.00000
14 -18.9330 2.00000
15 -18.9199 2.00000
16 -18.9197 2.00000
17 -18.9094 2.00000
18 -18.9084 2.00000
19 -18.8498 2.00000
20 -18.7847 2.00000
21 -18.7841 2.00000
22 -18.7788 2.00000
23 -18.7781 2.00000
24 -18.7602 2.00000
25 -18.7598 2.00000
26 -18.7496 2.00000
27 -18.7427 2.00000
28 -18.7408 2.00000
29 -18.7095 2.00000
30 -18.4298 2.00000
31 -18.3876 2.00000
32 -18.3851 2.00000
33 -18.3303 2.00000
34 -18.3275 2.00000
35 -18.3093 2.00000
36 -18.2704 2.00000
37 -18.2639 2.00000
38 -18.2285 2.00000
39 -18.1413 2.00000
40 -18.0845 2.00000
41 -18.0355 2.00000
42 -17.9281 2.00000
43 -13.0003 2.00000
44 -12.9082 2.00000
45 -12.4966 2.00000
46 -12.3483 2.00000
47 -12.2032 2.00000
48 -11.9622 2.00000
49 -11.7935 2.00000
50 -10.4236 2.00000
51 -10.0185 2.00000
52 -9.9558 2.00000
53 -9.9554 2.00000
54 -9.5795 2.00000
55 -9.5795 2.00000
56 -9.5517 2.00000
57 -9.4944 2.00000
58 -9.4941 2.00000
59 -9.3928 2.00000
60 -9.2867 2.00000
61 -9.2687 2.00000
62 -9.1761 2.00000
63 -9.1728 2.00000
64 -9.1085 2.00000
65 -9.1083 2.00000
66 -9.0835 2.00000
67 -9.0834 2.00000
68 -9.0826 2.00000
69 -9.0825 2.00000
70 -9.0181 2.00000
71 -8.9499 2.00000
72 -8.7352 2.00000
73 -8.7338 2.00000
74 -8.7335 2.00000
75 -8.7321 2.00000
76 -8.7215 2.00000
77 -8.7141 2.00000
78 -8.6874 2.00000
79 -8.6846 2.00000
80 -8.6379 2.00000
81 -8.5759 2.00000
82 -8.5759 2.00000
83 -8.3983 2.00000
84 -8.3877 2.00000
85 -8.3868 2.00000
86 -8.3828 2.00000
87 -8.3603 2.00000
88 -8.3529 2.00000
89 -8.3500 2.00000
90 -8.3111 2.00000
91 -8.2481 2.00000
92 -8.2436 2.00000
93 -8.2376 2.00000
94 -8.1524 2.00000
95 -8.1494 2.00000
96 -8.1382 2.00000
97 -8.1368 2.00000
98 -8.0411 2.00000
99 -8.0398 2.00000
100 -8.0370 2.00000
101 -8.0356 2.00000
102 -7.9308 2.00000
103 -7.9301 2.00000
104 -7.9266 2.00000
105 -7.9236 2.00000
106 -7.7525 2.00000
107 -7.7487 2.00000
108 -7.7461 2.00000
109 -7.7429 2.00000
110 -7.5747 2.00000
111 -7.5001 2.00000
112 -7.4993 2.00000
113 -7.4987 2.00000
114 -7.4953 2.00000
115 -7.4888 2.00000
116 -7.4861 2.00000
117 -7.4464 2.00000
118 -7.4408 2.00000
119 -7.4352 2.00000
120 -7.4305 2.00000
121 -7.4166 2.00000
122 -7.4164 2.00000
123 -7.1890 2.00000
124 -7.1872 2.00000
125 -7.0643 2.00000
126 -7.0641 2.00000
127 -7.0588 2.00000
128 -7.0583 2.00000
129 -7.0001 2.00000
130 -6.9880 2.00000
131 -6.9587 2.00000
132 -6.9490 2.00000
133 -6.9027 2.00000
134 -6.8963 2.00000
135 -6.8033 2.00000
136 -6.8015 2.00000
137 -6.7174 2.00000
138 -6.7050 2.00000
139 -6.6876 2.00000
140 -6.6446 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
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Hartree 47453.86651-31697.61068 43104.52847 307.88208 598.73714 239.81972
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-----------------------------------------------------------------------------------------------
-.858E+02 -.799E+01 0.797E+02 -.247E-12 0.523E-11 -.540E-12 0.855E+02 0.803E+01 -.796E+02 0.382E-01 -.101E+00 -.149E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.60079 10.26713 2.41792 0.004337 -0.013800 0.058332
10.60079 12.20059 1.05075 0.004750 0.019302 -0.071517
0.93346 10.26713 3.78509 -0.011436 -0.012200 -0.048638
0.93346 12.20059 16.08959 -0.005750 0.026471 0.065579
10.59683 18.04778 2.48588 -0.080609 0.241541 -0.535110
10.61606 4.42162 0.99662 0.083554 -0.441715 0.559620
0.92640 18.03418 3.70938 0.008259 0.443618 0.565165
0.94860 4.42374 16.14247 0.092799 -0.442026 -0.556132
10.60747 6.34908 2.41227 0.033393 0.070180 0.065072
10.59691 16.13127 1.04508 -0.038183 0.005198 -0.046556
0.93936 6.35028 3.79097 0.036064 0.069684 -0.078062
0.93034 16.12830 16.08856 -0.049917 -0.043259 0.037928
10.60079 14.13406 2.41792 -0.003568 0.395188 -0.032841
10.60079 8.33366 1.05075 0.012745 -0.284642 0.029308
0.93346 14.13406 3.78509 -0.014151 0.364889 0.025999
0.93346 8.33366 16.08959 0.005553 -0.283758 -0.035728
10.60079 10.26713 7.88659 -0.009939 -0.014030 0.055008
10.60079 12.20059 6.51942 0.002075 0.028998 -0.066082
0.93346 10.26713 9.25376 0.001138 -0.015916 -0.053147
0.93346 12.20059 5.15225 0.004328 0.015441 0.053879
10.59634 18.04525 7.95866 -0.111030 0.218363 -0.546851
10.61566 4.42146 6.46545 0.084524 -0.430909 0.555693
0.92359 18.03057 9.17895 -0.014153 0.366536 0.618443
0.94892 4.42383 5.20440 0.077537 -0.441238 -0.553092
10.60734 6.34928 7.88066 0.034443 0.064221 0.063837
10.59711 16.13280 6.51388 -0.030257 -0.010261 -0.031710
0.94018 6.34994 9.25888 0.037532 0.076418 -0.072958
0.93093 16.12663 5.15210 -0.059899 -0.031023 0.026857
10.60079 14.13406 7.88659 -0.013546 0.394089 -0.039184
10.60079 8.33366 6.51942 0.009850 -0.280382 0.031053
0.93346 14.13406 9.25376 -0.007952 0.380248 0.028123
0.93346 8.33366 5.15225 0.013837 -0.278070 -0.034861
10.60079 10.26713 13.35526 0.003770 -0.014502 0.049466
10.60079 12.20059 11.98809 -0.005509 0.027108 -0.055682
0.93346 10.26713 14.72243 0.006170 -0.015007 -0.043281
0.93346 12.20059 10.62092 0.002529 0.021117 0.055163
10.59622 18.04667 13.42333 -0.084793 0.243512 -0.525322
10.61592 4.42165 11.93415 0.092375 -0.440023 0.560131
0.92577 18.03456 14.64608 0.010191 0.466514 0.557122
0.94900 4.42376 10.67354 0.082819 -0.446538 -0.560576
10.60849 6.34940 13.34973 0.040649 0.070204 0.066557
10.59630 16.12998 11.98340 -0.044374 -0.016752 -0.025628
0.94082 6.34950 14.72858 0.042654 0.083270 -0.081604
0.92943 16.12885 10.62278 -0.061511 -0.059708 0.063125
10.60079 14.13406 13.35526 -0.001849 0.396170 -0.031367
10.60079 8.33366 11.98809 0.005124 -0.287895 0.031470
0.93346 14.13406 14.72243 0.000907 0.355546 0.035757
0.93346 8.33366 10.62092 0.010721 -0.278346 -0.037100
2.86693 10.26713 2.41792 0.006089 -0.013723 0.058811
2.86693 12.20059 1.05075 0.001324 0.020134 -0.072533
4.80039 10.26713 3.78509 -0.011413 -0.012274 -0.048507
4.80039 12.20059 16.08959 -0.004883 0.024857 0.065834
2.86372 18.04788 2.48623 -0.084985 0.239386 -0.535451
2.88212 4.42160 0.99663 0.083891 -0.442119 0.559825
4.79393 18.03426 3.71071 0.012151 0.460786 0.565741
4.81549 4.42365 16.14251 0.092489 -0.439961 -0.555619
2.87363 6.34909 2.41231 0.033412 0.069963 0.065060
2.86284 16.13118 1.04498 -0.038308 0.006003 -0.046038
4.80632 6.35028 3.79098 0.036210 0.069295 -0.078049
4.79738 16.12823 16.08913 -0.053339 -0.041156 0.035693
2.86693 14.13406 2.41792 -0.001565 0.394158 -0.031442
2.86693 8.33366 1.05075 0.012472 -0.284647 0.029116
4.80039 14.13406 3.78509 -0.018284 0.369872 0.028568
4.80039 8.33366 16.08959 0.005446 -0.283602 -0.034622
2.86693 10.26713 7.88659 -0.009261 -0.014667 0.050777
2.86693 12.20059 6.51942 0.000518 0.026417 -0.057334
4.80039 10.26713 9.25376 0.001255 -0.016943 -0.049489
4.80039 12.20059 5.15225 0.004271 0.015536 0.054602
2.86193 18.00356 7.96576 -0.124725 0.216093 -0.461309
2.88176 4.42169 6.46541 0.084886 -0.433685 0.555701
4.78723 18.01655 9.18615 -0.034249 0.447450 0.673358
4.81585 4.42375 5.20438 0.077590 -0.442186 -0.552697
2.87348 6.34925 7.88056 0.034673 0.065271 0.064468
2.86235 16.12954 6.51296 -0.032728 -0.149946 -0.089411
4.80713 6.34983 9.25882 0.036632 0.074284 -0.072235
4.79887 16.12671 5.15336 -0.054606 -0.032114 0.024403
2.86693 14.13406 7.88659 -0.010866 0.371508 -0.052084
2.86693 8.33366 6.51942 0.009929 -0.280429 0.032687
4.80039 14.13406 9.25376 -0.006611 0.367763 0.038982
4.80039 8.33366 5.15225 0.013813 -0.277838 -0.034271
2.86693 10.26713 13.35526 0.002318 -0.014382 0.050158
2.86693 12.20059 11.98809 -0.002803 0.026621 -0.056849
4.80039 10.26713 14.72243 0.006303 -0.015148 -0.044737
4.80039 12.20059 10.62092 0.001477 0.020924 0.047065
2.86268 18.04805 13.42262 -0.090582 0.235474 -0.529614
2.88187 4.42185 11.93417 0.093443 -0.442459 0.561464
4.79266 18.03461 14.64602 0.008507 0.442058 0.559824
4.81551 4.42337 10.67350 0.084810 -0.445476 -0.558811
2.87463 6.34941 13.34974 0.041141 0.070821 0.067556
2.86425 16.12927 11.98305 -0.056929 -0.003881 -0.020310
4.80771 6.34953 14.72855 0.043104 0.082814 -0.081158
4.79483 16.12747 10.62150 -0.062065 -0.131051 0.101329
2.86693 14.13406 13.35526 -0.017036 0.393639 -0.029191
2.86693 8.33366 11.98809 0.005961 -0.287657 0.030760
4.80039 14.13406 14.72243 -0.001163 0.365528 0.031310
4.80039 8.33366 10.62092 0.010895 -0.279271 -0.038550
6.73386 10.26713 2.41792 0.004520 -0.013905 0.059007
6.73386 12.20059 1.05075 0.003331 0.020164 -0.071994
8.66732 10.26713 3.78509 -0.009953 -0.012486 -0.048102
8.66732 12.20059 16.08959 -0.005222 0.025986 0.064943
6.73017 18.04763 2.48614 -0.082642 0.249419 -0.542448
6.74911 4.42155 0.99662 0.083786 -0.441552 0.559416
8.66014 18.03287 3.70962 0.006894 0.449867 0.561263
8.68251 4.42362 16.14248 0.092302 -0.440040 -0.555995
6.74053 6.34910 2.41231 0.033396 0.069766 0.064844
6.72995 16.13118 1.04525 -0.038511 0.004994 -0.045429
8.67326 6.35029 3.79098 0.036110 0.069242 -0.077815
8.66412 16.12816 16.08905 -0.050345 -0.048834 0.036462
6.73386 14.13406 2.41792 -0.003630 0.395400 -0.030637
6.73386 8.33366 1.05075 0.012906 -0.284532 0.028910
8.66732 14.13406 3.78509 -0.011577 0.368009 0.029664
8.66732 8.33366 16.08959 0.005545 -0.283866 -0.035471
6.73386 10.26713 7.88659 -0.009862 -0.015622 0.047280
6.73386 12.20059 6.51942 0.001992 0.026123 -0.050379
8.66732 10.26713 9.25376 -0.000354 -0.016600 -0.051192
8.66732 12.20059 5.15225 0.001264 0.015454 0.053273
6.71786 17.99965 7.97148 -0.114502 0.408784 -0.385340
6.74867 4.42141 6.46554 0.083778 -0.429700 0.554667
8.65888 18.02969 9.17829 0.001214 0.472566 0.603104
8.68280 4.42377 5.20441 0.076933 -0.440671 -0.552098
6.74038 6.34920 7.88050 0.034596 0.064035 0.063499
6.73003 16.13068 6.51476 -0.033449 -0.163309 -0.086440
8.67391 6.34989 9.25877 0.037210 0.073119 -0.070276
8.66355 16.12650 5.15288 -0.039111 -0.031528 0.031910
6.73386 14.13406 7.88659 -0.014279 0.372350 -0.064392
6.73386 8.33366 6.51942 0.009797 -0.280898 0.034195
8.66732 14.13406 9.25376 -0.008587 0.373055 0.031295
8.66732 8.33366 5.15225 0.012513 -0.278008 -0.034710
6.73386 10.26713 13.35526 0.003414 -0.014594 0.050253
6.73386 12.20059 11.98809 -0.005480 0.026336 -0.056988
8.66732 10.26713 14.72243 0.005900 -0.015432 -0.043518
8.66732 12.20059 10.62092 0.003875 0.021312 0.051539
6.73007 18.04429 13.42342 -0.086233 0.210378 -0.524128
6.74877 4.42148 11.93412 0.091367 -0.438288 0.556705
8.66020 18.03330 14.64628 0.017526 0.443030 0.559931
8.68279 4.42307 10.67343 0.081867 -0.441180 -0.558614
6.74157 6.34942 13.34984 0.040824 0.068612 0.066056
6.72885 16.12975 11.98078 -0.038001 -0.005865 -0.030521
8.67473 6.34950 14.72858 0.042790 0.082875 -0.081094
8.66593 16.12856 10.62081 -0.025984 -0.061589 0.064010
6.73386 14.13406 13.35526 -0.000510 0.397367 -0.040091
6.73386 8.33366 11.98809 0.005240 -0.287908 0.030639
8.66732 14.13406 14.72243 -0.000001 0.361092 0.035186
8.66732 8.33366 10.62092 0.011400 -0.279175 -0.038139
6.25158 23.00942 7.07045 0.124821 -0.655334 0.106326
7.90026 25.09052 10.93902 0.611138 0.032325 0.570012
10.60016 19.76089 2.15757 -0.638019 -0.506732 -0.054291
10.59475 2.81550 1.60239 0.761702 0.211478 0.138001
0.87212 19.73727 4.06606 -0.550706 -0.561200 -0.101934
0.92414 2.81732 15.53827 0.706893 0.240060 -0.180065
10.59393 19.75806 7.62605 -0.580571 -0.565386 -0.016816
10.59475 2.81453 7.07113 0.738030 0.225778 0.134061
0.87567 19.73426 9.53134 -0.633035 -0.528880 -0.201022
0.92401 2.81628 4.60197 0.699740 0.243798 -0.180268
10.60092 19.75623 13.09478 -0.715747 -0.456807 -0.038255
10.59475 2.81497 12.53897 0.740708 0.223101 0.135834
0.87304 19.73484 15.00246 -0.595440 -0.552001 -0.121978
0.92399 2.81636 10.07006 0.684257 0.255704 -0.184431
2.86439 19.76276 2.15680 -0.608298 -0.514978 -0.055913
2.86098 2.81527 1.60234 0.754092 0.215452 0.137625
4.74051 19.74013 4.06246 -0.609844 -0.551358 -0.152566
4.79114 2.81707 15.53810 0.701335 0.241968 -0.180259
2.84401 19.70162 7.62330 -0.741877 -0.727533 -0.073110
2.86103 2.81460 7.07117 0.729677 0.230942 0.134360
4.73321 19.70231 9.57362 -1.099969 -0.423045 -0.413133
4.79103 2.81585 4.60216 0.689989 0.247894 -0.179101
2.86480 19.76017 13.09378 -0.640306 -0.495087 -0.058841
2.86121 2.81476 12.53899 0.712624 0.236886 0.135602
4.74021 19.73608 15.00156 -0.588709 -0.546130 -0.123278
4.79114 2.81466 10.07052 0.650704 0.269156 -0.180304
6.73207 19.76224 2.15596 -0.622699 -0.521062 -0.065910
6.72785 2.81523 1.60230 0.757192 0.212996 0.137539
8.60693 19.73663 4.06274 -0.591555 -0.566647 -0.147574
8.65793 2.81724 15.53809 0.711931 0.236812 -0.180511
6.72128 19.68546 7.66251 -1.315619 -0.231926 0.095610
6.72803 2.81408 7.07138 0.722975 0.233131 0.135010
8.60152 19.72957 9.53521 -0.460036 -0.675160 -0.110007
8.65784 2.81610 4.60218 0.699094 0.242701 -0.180149
6.72828 19.75572 13.09329 -0.607188 -0.521247 -0.055749
6.72795 2.81398 12.53856 0.720149 0.230789 0.134676
8.61072 19.73195 15.00527 -0.762048 -0.479998 -0.199938
8.65772 2.81515 10.07023 0.681772 0.250854 -0.184348
9.30193 26.05936 10.83852 -0.177234 -0.066448 -0.005111
8.14173 23.97761 12.18222 -0.013897 0.498970 -0.383685
6.51836 25.93187 11.33083 -1.092122 0.401831 0.317965
6.24758 23.73065 5.58341 0.334675 0.725662 -0.935932
4.89994 22.01053 7.27850 0.088814 0.044670 0.026981
7.64528 22.09525 7.13206 -0.507372 0.063285 0.287380
9.76343 20.12313 2.59179 0.598484 -0.274225 -0.344082
11.48858 2.37044 1.57907 -0.887726 0.485010 0.103626
0.05348 20.05429 3.54233 0.763229 -0.183372 0.488506
1.82170 2.38396 15.50202 -0.847447 0.458602 -0.052134
9.75966 20.11555 8.07047 0.538950 -0.275954 -0.306078
11.48882 2.37166 7.04788 -0.860726 0.471541 0.104209
0.04860 20.05627 9.01701 0.873958 -0.238380 0.555508
1.82203 2.38463 4.56439 -0.836017 0.453862 -0.053295
9.76557 20.12978 13.52785 0.687014 -0.314582 -0.389736
11.48839 2.37074 12.51741 -0.868046 0.473333 0.105593
0.05306 20.05785 14.48103 0.812426 -0.204783 0.522398
1.82169 2.38503 10.03377 -0.820836 0.445768 -0.052785
2.02806 20.12190 2.59218 0.564062 -0.262018 -0.331337
3.75478 2.37065 1.57913 -0.879531 0.481862 0.103695
3.91758 20.05014 3.53890 0.797342 -0.207914 0.479021
5.68883 2.38433 15.50233 -0.839795 0.455843 -0.051670
2.02018 20.07515 8.08337 0.604097 -0.528067 -0.308547
3.75488 2.37191 7.04766 -0.851747 0.469575 0.102163
3.93061 20.05618 9.01711 1.246425 -0.469303 0.850550
5.68901 2.38480 4.56421 -0.825867 0.449175 -0.054285
2.02997 20.12431 13.53078 0.596471 -0.272412 -0.345126
3.75439 2.37144 12.51765 -0.839986 0.464050 0.105794
3.91880 20.05596 14.48165 0.799928 -0.199129 0.515176
5.68939 2.38688 10.03365 -0.781134 0.429732 -0.055089
5.89619 20.12118 2.59320 0.575204 -0.271495 -0.326803
7.62172 2.37052 1.57913 -0.882726 0.482675 0.103661
7.78495 20.05390 3.54209 0.798706 -0.204755 0.502233
9.55572 2.38395 15.50218 -0.851828 0.459435 -0.052431
5.86960 20.15106 8.02768 1.297569 -0.762114 -0.766895
7.62217 2.37250 7.04729 -0.842264 0.464022 0.102268
7.79479 20.05287 8.99647 0.657598 -0.179403 0.398902
9.55593 2.38462 4.56425 -0.835478 0.452940 -0.053514
5.89403 20.11613 13.53264 0.564822 -0.271564 -0.324358
7.62201 2.37196 12.51770 -0.843636 0.463293 0.106124
7.78455 20.05545 14.48530 0.950741 -0.264340 0.605805
9.55627 2.38576 10.03398 -0.814801 0.437586 -0.053003
10.44387 27.77549 10.17720 0.379998 -1.026983 0.240148
9.48192 26.89684 8.90147 0.490281 -0.085412 0.370164
8.18799 29.01183 9.55008 0.815933 0.306729 -0.226161
8.27854 28.37847 11.24400 0.136951 0.094963 -0.387167
7.60456 27.45675 9.87531 -0.356489 0.379381 -0.048320
6.59915 27.94436 11.25117 0.408811 0.367874 0.018428
5.98365 27.19264 9.76276 -0.155056 -0.060053 0.336629
4.60548 28.78889 10.78727 0.008116 -1.191004 0.395299
4.64471 27.94235 12.37767 -0.517018 -0.342097 -0.669465
3.78634 27.16038 10.90415 -0.231396 0.166554 0.403283
7.33449 22.29204 13.18195 0.438707 0.329523 -0.156911
6.47403 23.83109 13.37365 -0.183995 -0.016897 0.058883
5.16554 22.33337 11.82408 -0.121975 -0.214357 0.268324
6.61753 22.13872 10.80838 -0.152364 -0.146729 0.064798
5.82434 23.72437 10.98105 -0.318734 -0.118391 -0.058892
9.72851 21.87414 6.82470 -0.508423 -0.010507 0.192429
8.70877 21.93781 5.39466 0.108960 0.106027 -0.202075
9.87976 24.16282 5.69005 0.340202 0.015011 -0.280761
9.27176 24.24117 7.34950 0.294516 0.102285 -0.127525
8.13436 24.32789 5.98707 0.296388 0.317816 -0.147051
2.81275 21.67509 7.61318 0.722574 -0.224759 0.625241
3.42476 23.31376 8.02140 0.001106 -0.288717 0.045980
2.13782 23.40477 5.79339 -0.758874 -0.402335 0.504500
3.29091 22.12174 5.20418 -0.393568 0.234918 0.338737
3.78924 23.69705 5.84788 -0.286812 0.373173 -0.472499
4.74242 22.96396 4.55930 -0.511853 -0.382381 -0.145691
4.54954 24.71357 4.94072 0.246876 -0.188277 -0.101453
4.41245 24.18373 2.67206 0.794901 0.072585 0.434503
6.03076 23.40686 2.66444 0.046962 0.638305 -0.125617
5.84375 25.23441 2.97847 0.254620 -0.204434 -0.314853
6.27049 25.23536 8.17655 -0.066799 0.204434 -0.236540
5.53553 24.05148 9.20251 -0.240013 -0.107430 -0.150274
8.52087 24.33584 8.70880 0.301911 0.374608 0.008968
7.88018 23.03947 9.56961 0.060203 0.099763 0.301212
6.38257 24.19922 8.51819 0.195350 0.541588 0.542125
7.69350 24.10437 9.37143 -0.413220 -0.309149 -0.971412
9.51378 27.20893 9.97491 0.866142 -0.205432 -0.643523
8.38966 28.13279 10.16871 -0.790264 0.148754 0.244283
5.94435 27.18271 10.87728 0.935116 -0.252366 -0.909253
4.64340 27.74909 11.26828 -1.399074 0.402219 0.986079
7.00321 23.20112 12.64237 0.069380 0.188969 0.357209
6.09769 22.80439 11.50651 -0.087808 0.049324 -0.090699
8.84085 22.38259 6.39090 -0.012206 -0.215153 -0.319833
9.06225 23.86738 6.34447 0.105155 0.282567 -0.129440
3.51350 22.45517 7.31996 -0.479918 0.405099 0.682939
3.08598 22.90132 5.96749 0.366855 0.164874 -0.276448
5.23228 23.91539 4.57734 -0.468881 0.190863 0.778890
5.44140 24.22238 3.14333 0.792401 -0.046740 -1.104430
-----------------------------------------------------------------------------------
total drift: -0.265577 -0.062194 0.052771
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1480.5884234862 eV
energy without entropy= -1480.6074560821 energy(sigma->0) = -1480.59476768
d Force = 0.2957924E+00[ 0.587E-02, 0.586E+00] d Energy = 0.2965681E+00-0.776E-03
d Force =-0.4300490E+02[-0.444E+02,-0.416E+02] d Ewald =-0.4302738E+02 0.225E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) : 0.1482705E+01 (-0.9938372E+02)
number of electron 962.0000274 magnetization
augmentation part -3.2821606 magnetization
free energy = -0.147910571446E+04 energy without entropy= -0.147911923365E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 2744
total energy-change (2. order) :-0.3736270E+01 (-0.4097459E+01)
number of electron 962.0000279 magnetization
augmentation part -3.1190754 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7290
0.7290
free energy = -0.148284198455E+04 energy without entropy= -0.148285523383E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 3024
total energy-change (2. order) : 0.2259190E+00 (-0.8552056E-01)
number of electron 962.0000278 magnetization
augmentation part -3.1606113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2013
1.2013 1.2013
free energy = -0.148261606556E+04 energy without entropy= -0.148262942420E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 2856
total energy-change (2. order) : 0.1051498E+00 (-0.9865623E-01)
number of electron 962.0000277 magnetization
augmentation part -3.3808151 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0640
1.2591 1.2591 0.6737
free energy = -0.148251091574E+04 energy without entropy= -0.148252481135E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 2936
total energy-change (2. order) : 0.4020341E-02 (-0.1670421E-01)
number of electron 962.0000277 magnetization
augmentation part -3.3655465 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2149
2.1126 0.9156 0.9157 0.9157
free energy = -0.148250689540E+04 energy without entropy= -0.148252084983E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 6) ---------------------------------------
eigenvalue-minimisations : 3064
total energy-change (2. order) : 0.2316334E-02 (-0.8570825E-02)
number of electron 962.0000277 magnetization
augmentation part -3.3201641 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1942
2.1339 0.9462 0.9462 0.9722 0.9722
free energy = -0.148250457906E+04 energy without entropy= -0.148251859025E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 7) ---------------------------------------
eigenvalue-minimisations : 2856
total energy-change (2. order) :-0.1622102E-02 (-0.2994437E-02)
number of electron 962.0000277 magnetization
augmentation part -3.3031166 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2151
2.3487 0.9333 0.9333 1.1822 1.1822 0.7107
free energy = -0.148250620116E+04 energy without entropy= -0.148252024654E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 8) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) : 0.2217742E-03 (-0.3370742E-03)
number of electron 962.0000277 magnetization
augmentation part -3.2923845 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2061
2.3895 1.2008 1.2008 1.0275 1.0275 0.7983 0.7983
free energy = -0.148250597939E+04 energy without entropy= -0.148252001837E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 9) ---------------------------------------
eigenvalue-minimisations : 2968
total energy-change (2. order) : 0.7470351E-04 (-0.2743447E-03)
number of electron 962.0000277 magnetization
augmentation part -3.2958094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1658
2.4523 1.2021 1.2021 1.0055 1.0055 0.7153 0.8720 0.8720
free energy = -0.148250590469E+04 energy without entropy= -0.148251994374E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 10) ---------------------------------------
eigenvalue-minimisations : 3032
total energy-change (2. order) :-0.5798247E-05 (-0.6168546E-04)
number of electron 962.0000277 magnetization
augmentation part -3.3000358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2147
2.5678 1.0821 1.0821 1.4177 1.3802 0.9213 0.9213 0.8294 0.7303
free energy = -0.148250591048E+04 energy without entropy= -0.148251995165E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 11) ---------------------------------------
eigenvalue-minimisations : 3016
total energy-change (2. order) :-0.1129881E-03 (-0.3665496E-04)
number of electron 962.0000277 magnetization
augmentation part -3.3010192 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2052
2.6483 1.7925 1.0221 1.0221 1.2111 0.9057 0.9057 0.9150 0.9150 0.7144
free energy = -0.148250602347E+04 energy without entropy= -0.148252006655E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 12) ---------------------------------------
eigenvalue-minimisations : 3072
total energy-change (2. order) :-0.7716293E-04 (-0.1008964E-04)
number of electron 962.0000277 magnetization
augmentation part -3.3004620 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2387
2.7261 2.1669 1.0577 1.0577 1.1658 1.1658 0.9408 0.9408 0.8527 0.8527
0.6991
free energy = -0.148250610063E+04 energy without entropy= -0.148252014548E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 13) ---------------------------------------
eigenvalue-minimisations : 2928
total energy-change (2. order) :-0.1265866E-03 (-0.1021294E-04)
number of electron 962.0000277 magnetization
augmentation part -3.3000965 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2288
2.8242 2.1760 1.0386 1.0386 1.1888 1.1888 1.0042 1.0042 0.8512 0.8512
0.7898 0.7898
free energy = -0.148250622722E+04 energy without entropy= -0.148252027237E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 14) ---------------------------------------
eigenvalue-minimisations : 2672
total energy-change (2. order) :-0.6453774E-04 (-0.5036345E-05)
number of electron 962.0000277 magnetization
augmentation part -3.2995194 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2713
3.1994 2.4524 1.4652 1.4652 0.9884 0.9884 1.0085 1.0085 0.8758 0.8758
0.8636 0.6947 0.6411
free energy = -0.148250629176E+04 energy without entropy= -0.148252033829E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 15) ---------------------------------------
eigenvalue-minimisations : 2440
total energy-change (2. order) :-0.6982781E-04 (-0.2634715E-05)
number of electron 962.0000277 magnetization
augmentation part -3.2992491 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3473
4.1822 2.5499 1.7551 1.0008 1.0008 1.2655 1.0423 1.0423 0.8760 0.8760
0.9251 0.9251 0.7104 0.7104
free energy = -0.148250636159E+04 energy without entropy= -0.148252040887E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 16) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.5773229E-04 (-0.1758637E-05)
number of electron 962.0000277 magnetization
augmentation part -3.2993508 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3619
4.5749 2.6031 1.7942 0.9869 0.9869 1.1076 1.1076 1.2838 0.9046 0.9046
0.9867 0.9867 0.8307 0.6854 0.6854
free energy = -0.148250641932E+04 energy without entropy= -0.148252046693E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 17) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2578225E-04 (-0.9766938E-06)
number of electron 962.0000277 magnetization
augmentation part -3.2993631 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3703
4.9407 2.6011 1.6881 0.9957 0.9957 1.1258 1.1258 1.2814 1.1600 1.1600
0.9158 0.9158 0.8771 0.7315 0.7053 0.7053
free energy = -0.148250644510E+04 energy without entropy= -0.148252049214E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 18) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.1831407E-04 (-0.4588718E-06)
number of electron 962.0000277 magnetization
augmentation part -3.2995062 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4168
5.2639 2.6501 2.1889 1.5007 1.5007 0.9917 0.9917 1.0926 1.0926 0.9486
0.9486 0.9010 0.9010 0.9171 0.7742 0.7115 0.7115
free energy = -0.148250646342E+04 energy without entropy= -0.148252051044E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 19) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.1540191E-04 (-0.2744970E-06)
number of electron 962.0000277 magnetization
augmentation part -3.2995554 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4709
5.9627 2.8915 2.4911 1.6696 0.9942 0.9942 1.1376 1.1376 1.2764 1.0388
1.0388 0.9165 0.9165 0.9012 0.9012 0.7495 0.7295 0.7295
free energy = -0.148250647882E+04 energy without entropy= -0.148252052577E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 20) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.8281713E-05 (-0.1144475E-06)
number of electron 962.0000277 magnetization
augmentation part -3.2995554 magnetization
free energy = -0.148250648710E+04 energy without entropy= -0.148252053403E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
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6 -87.9102 7 -87.8054 8 -87.9074 9 -87.7147 10 -87.7191
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266 -51.8546 267 -53.2794 268 -51.8869 269 -53.4767 270 -51.9336
271 -53.4041 272 -52.1966
E-fermi : 1.5383 XC(G=0): -6.7066 alpha+bet : -7.1565
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 441.19772 441.19772 441.19772
Ewald 36756.90004-44249.47241 30733.01509 -539.66164 436.13734 203.15269
Hartree 47524.88043-32130.26237 43655.59792 302.98008 630.12667 212.16865
E(xc) -3542.07547 -3540.94361 -3549.05949 -3.81824 -0.89358 -0.22605
Local -96061.44019 64634.26152-86615.46163 -54.65829 -1094.80939 -429.66845
n-local 4328.81251 4349.52950 4256.74597 -19.68342 -1.54348 1.74076
augment -578.45280 -568.15031 -538.24215 18.92431 1.67949 0.80487
Kinetic 11140.82405 10969.70796 11616.12110 308.93567 28.20314 5.21917
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 10.6462817 -94.1320085 -0.0854704 13.0184723 -1.0998129 -6.8083665
in kB 2.9415623 -26.0086263 -0.0236154 3.5969973 -0.3038777 -1.8811482
external PRESSURE = -7.6968932 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5798.70
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-----------------------------------------------------------------------------------------------
-.978E+02 0.172E+02 0.870E+02 0.639E-12 0.369E-11 -.114E-12 0.976E+02 -.173E+02 -.868E+02 0.923E-02 0.135E-01 0.294E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.60079 10.26713 2.41792 0.005061 -0.014367 0.071300
10.60079 12.20059 1.05075 0.003506 0.024388 -0.084809
0.93346 10.26713 3.78509 -0.011220 -0.013272 -0.061744
0.93346 12.20059 16.08959 -0.007095 0.031091 0.078397
10.59583 18.05345 2.44630 -0.110555 -0.310084 0.360480
10.62282 4.42589 1.01362 0.098008 -0.506652 0.164758
0.92070 18.04464 3.74870 0.083559 -0.249633 -0.335820
0.95599 4.42827 16.12554 0.069484 -0.501628 -0.157633
10.61027 6.33953 2.40848 0.038735 0.236873 0.203134
10.59361 16.14616 1.05144 -0.029432 -0.228410 -0.265766
0.94246 6.34100 3.79434 0.037486 0.235568 -0.214151
0.92760 16.14058 16.08054 -0.061102 -0.210356 0.248765
10.60079 14.13406 2.41792 -0.004955 0.453412 -0.040436
10.60079 8.33366 1.05075 0.014729 -0.322205 0.032045
0.93346 14.13406 3.78509 -0.018753 0.412120 0.022521
0.93346 8.33366 16.08959 0.008341 -0.319781 -0.040631
10.60079 10.26713 7.88659 -0.009586 -0.014839 0.068541
10.60079 12.20059 6.51942 0.001835 0.033389 -0.080148
0.93346 10.26713 9.25376 0.002053 -0.016737 -0.067100
0.93346 12.20059 5.15225 0.003887 0.021076 0.067102
10.59410 18.04991 7.91869 -0.124305 -0.377678 0.359267
10.62228 4.42600 6.48219 0.081402 -0.501815 0.166499
0.91584 18.03716 9.22164 0.016476 -0.328867 -0.305074
0.95551 4.42853 5.18738 0.077055 -0.512636 -0.154061
10.61025 6.33959 7.87684 0.040134 0.232141 0.201219
10.59406 16.14714 6.52104 -0.028382 -0.243599 -0.255412
0.94344 6.34087 9.26228 0.034795 0.237670 -0.205221
0.92791 16.13930 5.14375 -0.072908 -0.221211 0.235092
10.60079 14.13406 7.88659 -0.016151 0.449872 -0.042649
10.60079 8.33366 6.51942 0.012092 -0.318722 0.033606
0.93346 14.13406 9.25376 -0.010833 0.426282 0.025846
0.93346 8.33366 5.15225 0.016459 -0.314734 -0.039599
10.60079 10.26713 13.35526 0.004443 -0.015754 0.062477
10.60079 12.20059 11.98809 -0.006455 0.032761 -0.069538
0.93346 10.26713 14.72243 0.006422 -0.015084 -0.056181
0.93346 12.20059 10.62092 0.001841 0.025822 0.068833
10.59467 18.05216 13.38411 -0.108686 -0.304522 0.367248
10.62312 4.42582 11.95100 0.085553 -0.486786 0.157663
0.92002 18.04598 14.68494 0.079099 -0.289037 -0.354956
0.95595 4.42827 10.65635 0.077857 -0.503194 -0.154191
10.61190 6.33992 13.34617 0.039477 0.233383 0.196667
10.59272 16.14373 11.99077 -0.039271 -0.245457 -0.247421
0.94428 6.34065 14.73158 0.038824 0.241668 -0.206924
0.92603 16.14050 10.61636 -0.081900 -0.251038 0.294543
10.60079 14.13406 13.35526 -0.005580 0.448865 -0.031249
10.60079 8.33366 11.98809 0.007989 -0.325883 0.034284
0.93346 14.13406 14.72243 -0.000658 0.400779 0.034162
0.93346 8.33366 10.62092 0.013007 -0.313986 -0.041226
2.86693 10.26713 2.41792 0.006703 -0.014511 0.071523
2.86693 12.20059 1.05075 0.000040 0.025478 -0.085498
4.80039 10.26713 3.78509 -0.011005 -0.013388 -0.061641
4.80039 12.20059 16.08959 -0.006155 0.029708 0.078752
2.86264 18.05348 2.44675 -0.114720 -0.293531 0.353923
2.88888 4.42587 1.01363 0.097575 -0.506436 0.165103
4.78853 18.04516 3.75009 0.079107 -0.220572 -0.331652
4.82285 4.42826 16.12560 0.069282 -0.502406 -0.157938
2.87643 6.33954 2.40853 0.038889 0.236788 0.203052
2.85954 16.14614 1.05138 -0.030895 -0.227397 -0.263646
4.80943 6.34100 3.79434 0.037673 0.234986 -0.213882
4.79452 16.14064 16.08109 -0.064449 -0.214374 0.252165
2.86693 14.13406 2.41792 -0.003720 0.453291 -0.039440
2.86693 8.33366 1.05075 0.014489 -0.322414 0.031957
4.80039 14.13406 3.78509 -0.020532 0.418938 0.023975
4.80039 8.33366 16.08959 0.008379 -0.319616 -0.039498
2.86693 10.26713 7.88659 -0.008555 -0.016116 0.060764
2.86693 12.20059 6.51942 -0.000232 0.026886 -0.064184
4.80039 10.26713 9.25376 0.001735 -0.018049 -0.062875
4.80039 12.20059 5.15225 0.003403 0.021540 0.068050
2.85836 17.99800 7.93170 -0.124872 -0.404930 0.430591
2.88838 4.42623 6.48211 0.081088 -0.505037 0.168420
4.77795 18.02548 9.23215 0.007894 -0.412101 -0.282377
4.82246 4.42839 5.18738 0.075725 -0.512242 -0.154363
2.87642 6.33959 7.87672 0.040386 0.232477 0.200570
2.85915 16.13657 6.51722 -0.037614 -0.354045 -0.293427
4.81036 6.34063 9.26223 0.034241 0.236621 -0.203525
4.79633 16.13941 5.14542 -0.064808 -0.229146 0.223242
2.86693 14.13406 7.88659 -0.013116 0.401594 -0.057864
2.86693 8.33366 6.51942 0.012208 -0.318921 0.037075
4.80039 14.13406 9.25376 -0.010044 0.404389 0.032982
4.80039 8.33366 5.15225 0.016159 -0.314624 -0.039048
2.86693 10.26713 13.35526 0.002898 -0.015644 0.063003
2.86693 12.20059 11.98809 -0.003519 0.032485 -0.070566
4.80039 10.26713 14.72243 0.006813 -0.015420 -0.057621
4.80039 12.20059 10.62092 0.001062 0.024522 0.059665
2.86116 18.05374 13.38295 -0.110408 -0.316981 0.361326
2.88910 4.42606 11.95106 0.083400 -0.489259 0.160129
4.78678 18.04503 14.68512 0.075494 -0.279326 -0.351531
4.82241 4.42780 10.65639 0.079101 -0.506191 -0.155874
2.87805 6.33996 13.34623 0.039613 0.234146 0.197104
2.86013 16.14345 11.99062 -0.061731 -0.235809 -0.243842
4.81118 6.34066 14.73158 0.039093 0.241779 -0.207023
4.79113 16.13519 10.61734 -0.068904 -0.289917 0.309554
2.86693 14.13406 13.35526 -0.022485 0.447972 -0.029548
2.86693 8.33366 11.98809 0.009113 -0.325560 0.033991
4.80039 14.13406 14.72243 -0.002537 0.412423 0.029171
4.80039 8.33366 10.62092 0.013497 -0.315238 -0.043586
6.73386 10.26713 2.41792 0.004991 -0.014644 0.071870
6.73386 12.20059 1.05075 0.003421 0.025310 -0.085144
8.66732 10.26713 3.78509 -0.009522 -0.013678 -0.061416
8.66732 12.20059 16.08959 -0.005661 0.030666 0.078267
6.72920 18.05357 2.44636 -0.114066 -0.294472 0.346729
6.75588 4.42581 1.01361 0.097807 -0.506999 0.164717
8.65427 18.04333 3.74871 0.079915 -0.271558 -0.348369
8.68988 4.42817 16.12554 0.069520 -0.501480 -0.157497
6.74333 6.33953 2.40852 0.038786 0.236600 0.202936
6.72663 16.14605 1.05171 -0.032428 -0.226022 -0.266922
8.67636 6.34100 3.79435 0.037970 0.235113 -0.213931
8.66143 16.14017 16.08107 -0.062013 -0.218418 0.254068
6.73386 14.13406 2.41792 -0.006556 0.454260 -0.037967
6.73386 8.33366 1.05075 0.014999 -0.322208 0.031666
8.66732 14.13406 3.78509 -0.011713 0.415403 0.027197
8.66732 8.33366 16.08959 0.008502 -0.319815 -0.040245
6.73386 10.26713 7.88659 -0.009332 -0.017175 0.058192
6.73386 12.20059 6.51942 0.000901 0.026326 -0.058966
8.66732 10.26713 9.25376 -0.000132 -0.017576 -0.064650
8.66732 12.20059 5.15225 0.000235 0.021264 0.066838
6.71136 18.00314 7.94281 -0.141942 -0.376003 0.476245
6.75522 4.42601 6.48221 0.080725 -0.503066 0.167789
8.65281 18.04127 9.21951 0.079565 -0.432480 -0.333308
8.68937 4.42844 5.18743 0.076449 -0.512600 -0.153394
6.74332 6.33948 7.87663 0.039979 0.232189 0.200591
6.72686 16.13683 6.51869 -0.044516 -0.291757 -0.241310
8.67712 6.34066 9.26223 0.034794 0.235384 -0.202928
8.66136 16.13918 5.14509 -0.041787 -0.219875 0.238914
6.73386 14.13406 7.88659 -0.016342 0.402101 -0.064307
6.73386 8.33366 6.51942 0.012173 -0.319303 0.038246
8.66732 14.13406 9.25376 -0.008541 0.417790 0.029809
8.66732 8.33366 5.15225 0.014650 -0.314624 -0.039358
6.73386 10.26713 13.35526 0.004061 -0.015967 0.062623
6.73386 12.20059 11.98809 -0.006108 0.031844 -0.069573
8.66732 10.26713 14.72243 0.006103 -0.015429 -0.056659
8.66732 12.20059 10.62092 0.002838 0.025309 0.064178
6.72867 18.04869 13.38404 -0.109298 -0.337025 0.371717
6.75590 4.42569 11.95084 0.083733 -0.489089 0.160029
8.65489 18.04353 14.68539 0.069586 -0.266049 -0.352915
8.68967 4.42748 10.65627 0.078487 -0.501574 -0.153405
6.74497 6.33987 13.34626 0.040058 0.232498 0.195765
6.72532 16.14383 11.98735 -0.024875 -0.243657 -0.253105
8.67820 6.34063 14.73161 0.038398 0.241524 -0.207213
8.66442 16.13973 10.61427 -0.050944 -0.224329 0.263342
6.73386 14.13406 13.35526 -0.000919 0.453691 -0.043424
6.73386 8.33366 11.98809 0.008007 -0.326073 0.034143
8.66732 14.13406 14.72243 -0.001835 0.404370 0.032199
8.66732 8.33366 10.62092 0.013791 -0.315317 -0.042604
6.25207 23.02578 7.09230 -0.440941 -0.382613 -1.156302
7.89784 25.07929 10.92602 0.020683 1.262619 0.359964
10.57821 19.72730 2.08701 -0.396547 0.064278 0.023424
10.61103 2.82950 1.63212 -0.743237 0.921796 0.172768
0.84982 19.70061 4.13949 -0.768942 0.340992 -0.412313
0.93805 2.83209 15.50762 -0.716443 0.888661 -0.114170
10.57218 19.72110 7.55759 -0.458843 0.112738 0.091747
10.61052 2.82877 7.10066 -0.724538 0.910044 0.164146
0.85329 19.69671 9.60074 -0.685088 0.309522 -0.395890
0.93775 2.83093 4.57151 -0.711806 0.883325 -0.115297
10.57766 19.72340 13.02429 -0.352935 0.063856 -0.014024
10.61051 2.82918 12.56850 -0.725996 0.908274 0.163145
0.85025 19.69774 15.07543 -0.772807 0.378878 -0.403856
0.93738 2.83146 10.03930 -0.690587 0.867745 -0.122037
2.84272 19.72949 2.08634 -0.402649 0.043673 0.036143
2.87708 2.82930 1.63205 -0.735705 0.917520 0.171786
4.71676 19.70465 4.13368 -0.747566 0.286826 -0.410263
4.80494 2.83183 15.50741 -0.709096 0.886215 -0.114472
2.81384 19.64862 7.54897 -0.609975 0.093377 -0.017275
2.87661 2.82892 7.10075 -0.715895 0.908312 0.163236
4.69488 19.66029 9.64629 -0.705432 0.348955 -0.246539
4.80453 2.83049 4.57178 -0.702141 0.877940 -0.114633
2.84246 19.72673 13.02307 -0.400287 0.085362 0.032859
2.87631 2.82917 12.56854 -0.702485 0.897333 0.161653
4.71748 19.69942 15.07408 -0.753289 0.351305 -0.406777
4.80378 2.82966 10.04002 -0.656689 0.852297 -0.118121
6.71008 19.72868 2.08471 -0.413296 0.047400 0.037802
6.74402 2.82919 1.63199 -0.738537 0.919229 0.171552
8.58402 19.69925 4.13410 -0.752405 0.339750 -0.405402
8.67196 2.83194 15.50741 -0.719490 0.890658 -0.114870
6.68884 19.64425 7.59734 -0.279845 0.178958 -0.213388
6.74349 2.82838 7.10102 -0.706641 0.902017 0.163826
8.58029 19.68677 9.60705 -0.897247 0.529693 -0.533399
8.67156 2.83068 4.57178 -0.711695 0.882655 -0.114426
6.70588 19.72041 13.02283 -0.416464 0.081589 0.029086
6.74322 2.82811 12.56795 -0.705404 0.898020 0.158773
8.58443 19.69613 15.07683 -0.717562 0.321250 -0.339552
8.67107 2.82987 10.03958 -0.685629 0.861506 -0.120584
9.29744 26.06903 10.83152 -0.388770 -0.473669 0.015917
8.12974 24.01891 12.17832 -0.103195 -0.011359 -0.057655
6.48374 25.95658 11.34402 0.333175 -1.000944 0.156938
6.25521 23.75221 5.54432 0.802921 0.007910 0.838152
4.88663 22.02139 7.27540 0.526654 0.372908 0.128502
7.62102 22.10664 7.11871 0.017126 0.004804 0.100248
9.79144 20.09715 2.58421 0.402081 -0.118925 -0.409867
11.46189 2.38367 1.58617 0.615740 -0.277535 0.067179
0.08400 20.04732 3.54901 0.901206 -0.288574 0.807631
1.79612 2.39645 15.49627 0.582658 -0.244965 -0.113973
9.78597 20.08742 8.06630 0.459409 -0.178680 -0.436652
11.46282 2.38482 7.05504 0.599195 -0.264258 0.069327
0.08038 20.04831 9.02683 0.884169 -0.294867 0.775273
1.79687 2.39710 4.55852 0.577992 -0.237042 -0.116352
9.79612 20.10394 13.51864 0.376435 -0.107852 -0.391869
11.46213 2.38375 12.52480 0.597787 -0.268772 0.074418
0.08439 20.05112 14.48891 0.909722 -0.294221 0.819409
1.79680 2.39737 10.02810 0.560519 -0.231387 -0.112969
2.05498 20.09584 2.58504 0.403668 -0.118970 -0.412289
3.72832 2.38386 1.58625 0.609346 -0.273126 0.068017
3.94803 20.04154 3.54399 0.869532 -0.270645 0.754151
5.66350 2.39683 15.49667 0.577384 -0.241101 -0.112593
2.04686 20.02848 8.08244 0.470565 -0.365416 -0.456752
3.72911 2.38510 7.05468 0.591290 -0.259879 0.068537
3.97430 20.04131 9.03520 0.822079 -0.285130 0.797802
5.66413 2.39718 4.55827 0.569200 -0.232152 -0.117434
2.05808 20.09859 13.52345 0.408249 -0.120108 -0.412684
3.72882 2.38441 12.52510 0.574732 -0.255658 0.075710
3.94961 20.04903 14.48944 0.892470 -0.286390 0.805319
5.66575 2.39920 10.02789 0.532685 -0.213925 -0.114777
5.92357 20.09461 2.58649 0.410209 -0.121041 -0.406521
7.59519 2.38371 1.58625 0.611737 -0.274960 0.067896
7.81560 20.04616 3.54881 0.882851 -0.286500 0.784213
9.53005 2.39644 15.49644 0.585956 -0.247103 -0.113408
5.90695 20.11729 8.00058 0.361060 -0.177020 -0.542953
7.59672 2.38563 7.05426 0.584955 -0.254913 0.067678
7.82300 20.04596 8.99718 0.974396 -0.375387 0.868540
9.53079 2.39706 4.55835 0.577930 -0.236998 -0.117408
5.92109 20.08857 13.52620 0.415492 -0.134920 -0.407366
7.59654 2.38495 12.52517 0.581115 -0.256525 0.077493
7.81836 20.04685 14.49622 0.849004 -0.263901 0.773756
9.53169 2.39790 10.02834 0.558838 -0.230634 -0.113211
10.49138 27.68737 10.20104 0.732213 -0.303246 0.234817
9.52095 26.87779 8.91462 0.438505 -0.148993 -0.370143
8.24488 29.03393 9.53505 0.569476 0.392435 -0.196662
8.29958 28.38754 11.22193 -0.008959 0.197787 0.115286
7.60850 27.47862 9.85160 -0.451806 0.254302 -0.121665
6.58747 27.96022 11.26554 0.182259 0.281997 -0.168283
5.95604 27.18492 9.76957 -0.046463 0.051066 -0.076789
4.60734 28.72920 10.80535 -0.303640 -0.604520 0.278418
4.60422 27.93008 12.36707 -0.468699 -0.221456 0.670764
3.74091 27.16843 10.92886 -0.661076 -0.367069 0.183066
7.37758 22.32308 13.16807 0.356457 0.172800 -0.049398
6.46625 23.83521 13.38109 -0.133827 -0.034886 0.027982
5.15601 22.31857 11.84214 0.145570 -0.066474 0.188012
6.60447 22.12781 10.81450 -0.118556 -0.134403 0.061231
5.80095 23.71394 10.98169 -0.301503 -0.104586 -0.056165
9.68089 21.86700 6.84436 -0.254413 -0.018358 0.118071
8.71256 21.93624 5.38011 0.037935 0.142182 -0.163415
9.90654 24.16514 5.66717 0.087979 -0.074212 -0.086279
9.29776 24.24915 7.33760 0.279344 0.087452 -0.139889
8.15627 24.35102 5.97582 0.239778 0.352877 -0.175446
2.87872 21.65052 7.67004 0.041364 -0.395586 0.526693
3.42878 23.30592 8.04180 -0.159113 0.253507 0.406102
2.08049 23.37462 5.82924 -0.117750 -0.537401 0.444048
3.25724 22.12857 5.22661 -0.181857 -0.079670 0.009173
3.75034 23.72509 5.84006 -0.165420 0.445695 -0.464836
4.73073 22.94575 4.52743 -0.195621 0.171520 -0.039519
4.57114 24.72447 4.93010 0.029146 -0.193303 -0.178159
4.45703 24.18677 2.70136 0.616179 0.108963 0.028067
6.04808 23.43023 2.63769 0.660242 -0.125534 -0.476104
5.86800 25.23920 2.94212 0.498985 0.155788 -0.241636
6.26381 25.23656 8.16093 -0.042590 0.454497 -0.185160
5.52517 24.04596 9.17882 -0.180482 -0.007315 0.020012
8.53423 24.35985 8.72522 0.113603 0.271996 -0.115665
7.88962 23.06004 9.59059 -0.063775 -0.070950 0.089012
6.39483 24.22064 8.53162 -0.600842 0.103347 -0.262663
7.67039 24.10420 9.33664 0.646165 0.107070 0.249749
9.55258 27.20948 9.95445 -1.035351 -0.169018 0.467205
8.37996 28.15249 10.16156 1.157773 -0.444435 -0.588162
5.96258 27.17273 10.87055 -1.341607 0.608143 0.352130
4.58623 27.72010 11.30796 1.077646 0.251274 -0.840661
7.00202 23.21664 12.64456 0.085635 0.259934 0.096048
6.08926 22.79949 11.50985 -0.193379 0.014224 0.148949
8.83174 22.39134 6.37266 -0.216584 -0.110537 0.029821
9.07960 23.88265 6.33113 0.189096 -0.008347 -0.244724
3.49064 22.46964 7.34671 0.517024 0.119853 -0.453208
3.07637 22.91069 5.96751 -0.859475 0.294603 0.824768
5.23965 23.90820 4.58797 -0.269416 0.215102 -0.964651
5.50157 24.23028 3.11392 -0.734743 0.010356 0.658556
-----------------------------------------------------------------------------------
total drift: -0.184009 -0.088471 0.140816
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1482.5064870990 eV
energy without entropy= -1482.5205340305 energy(sigma->0) = -1482.51116941
d Force = 0.1910013E+01[-0.147E+00, 0.397E+01] d Energy = 0.1918064E+01-0.805E-02
d Force =-0.2036365E+03[-0.213E+03,-0.194E+03] d Ewald =-0.2036537E+03 0.172E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -1.918064 1 .order -1.910013 -3.966828 0.146802
(g-gl).g = 0.568E+01 g.g = 0.521E+01 gl.gl = 0.100E+02
g(Force) = 0.521E+01 g(Stress)= 0.000E+00 ortho =-0.310E-01
gamma = 0.56525
trial = 0.76450
opt step = 0.73752 (harmonic = 0.73722) maximal distance =0.07083548
next E = -1482.509077 (d E = -1.92065)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) : 0.9641063E-03 (-0.1249484E+00)
number of electron 962.0000268 magnetization
augmentation part -3.3055138 magnetization
free energy = -0.148250551471E+04 energy without entropy= -0.148251971718E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 2840
total energy-change (2. order) :-0.3808819E-02 (-0.4261138E-02)
number of electron 962.0000268 magnetization
augmentation part -3.3095269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7897
0.7897
free energy = -0.148250932353E+04 energy without entropy= -0.148252354124E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 3104
total energy-change (2. order) : 0.1624064E-03 (-0.9021669E-04)
number of electron 962.0000268 magnetization
augmentation part -3.3070312 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2584
1.2584 1.2584
free energy = -0.148250916112E+04 energy without entropy= -0.148252337525E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 4) ---------------------------------------
eigenvalue-minimisations : 2968
total energy-change (2. order) : 0.1068070E-03 (-0.3853982E-04)
number of electron 962.0000268 magnetization
augmentation part -3.3069705 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3151
2.0090 1.0392 0.8971
free energy = -0.148250905432E+04 energy without entropy= -0.148252325659E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 5) ---------------------------------------
eigenvalue-minimisations : 2888
total energy-change (2. order) :-0.1914459E-04 (-0.2514728E-04)
number of electron 962.0000268 magnetization
augmentation part -3.3085296 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2462
2.1850 0.8575 0.9712 0.9712
free energy = -0.148250907346E+04 energy without entropy= -0.148252327442E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 6) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.1174820E-05 (-0.4130786E-05)
number of electron 962.0000268 magnetization
augmentation part -3.3085296 magnetization
free energy = -0.148250907464E+04 energy without entropy= -0.148252327536E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
1 -87.8465 2 -87.8473 3 -87.8455 4 -87.8419 5 -87.8481
6 -87.9124 7 -87.8083 8 -87.9096 9 -87.7166 10 -87.7217
11 -87.7144 12 -87.7049 13 -87.8687 14 -87.8501 15 -87.8595
16 -87.8481 17 -87.8470 18 -87.8474 19 -87.8446 20 -87.8469
21 -87.8172 22 -87.9182 23 -87.7663 24 -87.9156 25 -87.7181
26 -87.7158 27 -87.7145 28 -87.7109 29 -87.8628 30 -87.8507
31 -87.8539 32 -87.8493 33 -87.8459 34 -87.8454 35 -87.8443
36 -87.8455 37 -87.8134 38 -87.9150 39 -87.7717 40 -87.9135
41 -87.7167 42 -87.6854 43 -87.7127 44 -87.6822 45 -87.8518
46 -87.8496 47 -87.8477 48 -87.8491 49 -87.8471 50 -87.8482
51 -87.8451 52 -87.8463 53 -87.8551 54 -87.9131 55 -87.8131
56 -87.9112 57 -87.7169 58 -87.7232 59 -87.7145 60 -87.7076
61 -87.8690 62 -87.8504 63 -87.8588 64 -87.8488 65 -87.8431
66 -87.8412 67 -87.8414 68 -87.8461 69 -87.7407 70 -87.9173
71 -87.6701 72 -87.9164 73 -87.7169 74 -87.6887 75 -87.7147
76 -87.7112 77 -87.8507 78 -87.8485 79 -87.8433 80 -87.8488
81 -87.8461 82 -87.8456 83 -87.8456 84 -87.8408 85 -87.8244
86 -87.9151 87 -87.7829 88 -87.9165 89 -87.7168 90 -87.6902
91 -87.7135 92 -87.6444 93 -87.8533 94 -87.8498 95 -87.8541
96 -87.8480 97 -87.8475 98 -87.8494 99 -87.8453 100 -87.8438
101 -87.8507 102 -87.9136 103 -87.8066 104 -87.9103 105 -87.7172
106 -87.7231 107 -87.7147 108 -87.7047 109 -87.8706 110 -87.8506
111 -87.8596 112 -87.8484 113 -87.8413 114 -87.8389 115 -87.8430
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 441.19772 441.19772 441.19772
Ewald 36762.63818-44238.60113 30708.90085 -536.97901 434.26171 204.34623
Hartree 47521.73558-32114.84318 43636.25700 303.14723 629.03963 213.14810
E(xc) -3541.95535 -3540.79424 -3548.96291 -3.81583 -0.89256 -0.22270
Local -96063.10776 64606.95651-86572.82043 -56.68432 -1091.93777 -431.72602
n-local 4330.02884 4349.14987 4257.04874 -19.70236 -1.56319 1.71481
augment -578.61410 -568.16934 -538.23688 18.88363 1.68301 0.79630
Kinetic 11138.59163 10969.46531 11616.73127 308.66843 28.19360 5.04985
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total 10.5147440 -95.6384800 0.1153728 13.5177728 -1.2155553 -6.8934396
in kB 2.9052184 -26.4248636 0.0318774 3.7349538 -0.3358573 -1.9046539
external PRESSURE = -7.8292559 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5798.70
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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0.561E+02 -.767E+02 -.331E+01 -.580E+02 0.813E+02 0.630E+00 0.155E+01 -.467E+01 0.262E+01 -.136E-03 0.224E-03 0.370E-03
-.717E+02 -.466E+02 -.422E+01 0.758E+02 0.439E+02 0.658E+01 -.440E+01 0.268E+01 -.224E+01 -.263E-03 -.285E-03 -.341E-03
-.242E+02 -.466E+02 0.793E+02 0.237E+02 0.443E+02 -.846E+02 0.627E+00 0.250E+01 0.512E+01 -.185E-03 -.783E-04 0.588E-04
-.648E+02 -.862E+02 0.582E+02 0.690E+02 0.876E+02 -.616E+02 -.410E+01 -.148E+01 0.331E+01 -.679E-04 0.723E-04 -.275E-03
-.530E+02 -.891E+02 -.224E+02 0.544E+02 0.911E+02 0.273E+02 -.113E+01 -.187E+01 -.504E+01 -.831E-05 -.221E-05 -.636E-03
0.417E+00 -.110E+03 0.502E+02 -.498E+01 0.113E+03 -.523E+02 0.480E+01 -.238E+01 0.194E+01 -.884E-04 -.295E-04 -.405E-03
0.609E+02 -.485E+02 -.240E+02 -.644E+02 0.434E+02 0.262E+02 0.358E+01 0.468E+01 -.166E+01 0.206E-06 -.489E-03 -.409E-03
0.441E+02 -.116E+03 -.503E+02 -.446E+02 0.121E+03 0.544E+02 0.379E+00 -.440E+01 -.371E+01 -.175E-03 -.243E-04 -.519E-03
0.709E+02 -.966E+02 0.262E+02 -.757E+02 0.984E+02 -.266E+02 0.471E+01 -.233E+01 0.811E+00 0.412E-03 -.730E-04 -.199E-03
0.270E+02 -.362E+02 0.625E+02 -.263E+02 0.321E+02 -.662E+02 -.913E+00 0.407E+01 0.377E+01 0.181E-03 0.121E-03 0.344E-05
0.195E+02 -.120E+03 0.232E+02 -.158E+02 0.125E+03 -.244E+02 -.384E+01 -.465E+01 0.670E+00 -.351E-04 -.210E-03 -.490E-03
0.382E+02 -.228E+02 0.504E+02 -.411E+02 0.177E+02 -.508E+02 0.268E+01 0.527E+01 0.321E+00 0.429E-04 0.431E-03 -.280E-03
0.523E+02 -.121E+03 0.147E+02 -.555E+02 0.125E+03 -.133E+02 0.323E+01 -.412E+01 -.160E+01 0.668E-04 -.247E-03 -.616E-03
0.576E+02 -.651E+02 0.579E+02 -.617E+02 0.650E+02 -.598E+02 0.473E+01 0.198E+00 0.194E+01 -.217E-03 0.107E-03 0.155E-03
-.300E+02 -.339E+02 0.640E+02 0.335E+02 0.295E+02 -.670E+02 -.288E+01 0.434E+01 0.254E+01 -.105E-03 -.176E-03 -.618E-04
-.188E+02 -.105E+03 0.426E+02 0.211E+02 0.111E+03 -.437E+02 -.186E+01 -.530E+01 0.884E+00 -.131E-03 0.388E-03 -.395E-04
0.239E+02 -.114E+03 0.331E+02 -.246E+02 0.119E+03 -.351E+02 0.694E+00 -.515E+01 0.188E+01 -.339E-03 0.662E-03 -.248E-03
0.707E+02 -.576E+02 -.325E+02 -.752E+02 0.568E+02 0.357E+02 0.430E+01 0.838E+00 -.322E+01 -.331E-03 0.352E-03 -.984E-04
-.689E+02 -.666E+02 0.259E+02 0.734E+02 0.681E+02 -.290E+02 -.442E+01 -.120E+01 0.305E+01 -.133E-03 0.255E-03 0.155E-04
-.365E+02 -.294E+01 -.229E+02 0.376E+02 -.238E+01 0.242E+02 -.118E+01 0.526E+01 -.121E+01 -.672E-04 0.202E-03 -.138E-03
0.870E+02 -.281E+03 0.233E+02 -.871E+02 0.280E+03 -.252E+02 -.462E+00 0.202E+01 0.165E+01 -.114E-02 0.555E-03 -.105E-02
-.902E+02 -.203E+03 -.179E+02 0.903E+02 0.204E+03 0.207E+02 0.419E+00 -.107E+01 -.258E+01 -.119E-04 0.109E-02 0.452E-03
-.190E+03 -.136E+03 0.749E+02 0.192E+03 0.140E+03 -.784E+02 -.252E+01 -.500E+01 0.395E+01 -.178E-02 0.306E-02 0.461E-03
-.288E+02 -.150E+03 0.140E+02 0.293E+02 0.150E+03 -.137E+02 0.573E+00 -.437E+00 -.900E+00 -.119E-02 0.515E-03 0.575E-03
0.107E+03 -.162E+03 -.786E+01 -.109E+03 0.168E+03 0.584E+01 0.641E+00 -.588E+01 0.233E+01 -.839E-03 0.318E-02 0.939E-04
0.168E+03 -.612E+02 -.752E+02 -.168E+03 0.601E+02 0.753E+02 0.925E+00 0.142E+01 -.857E+00 0.874E-03 0.167E-02 -.559E-03
0.426E+02 -.167E+03 -.234E+03 -.474E+02 0.163E+03 0.237E+03 0.491E+01 0.348E+01 -.270E+01 -.606E-03 0.919E-03 -.167E-03
0.130E+03 -.166E+03 -.782E+02 -.130E+03 0.165E+03 0.779E+02 -.830E-01 0.482E+00 0.439E+00 -.202E-03 0.416E-03 0.874E-03
-.195E+03 -.227E+03 0.133E+03 0.201E+03 0.227E+03 -.137E+03 -.580E+01 -.690E+00 0.418E+01 -.106E-02 -.244E-03 -.783E-03
-.168E+03 -.354E+03 0.118E+03 0.167E+03 0.354E+03 -.119E+03 0.718E+00 -.367E+00 0.150E+00 -.974E-03 -.781E-03 -.128E-02
0.196E+03 -.307E+03 -.667E+02 -.203E+03 0.308E+03 0.674E+02 0.706E+01 -.964E+00 -.107E+01 -.435E-03 -.595E-03 -.306E-02
0.186E+03 -.309E+03 0.122E+03 -.186E+03 0.309E+03 -.122E+03 -.513E+00 0.648E+00 0.131E+01 0.126E-02 -.214E-03 -.979E-03
0.945E+02 -.312E+03 0.180E+03 -.100E+03 0.312E+03 -.184E+03 0.567E+01 0.283E+00 0.351E+01 -.152E-02 -.636E-04 -.128E-02
-.286E+01 -.285E+03 0.213E+03 0.379E+01 0.285E+03 -.212E+03 -.161E+01 -.258E+00 0.223E+00 -.191E-02 0.284E-03 0.864E-03
-----------------------------------------------------------------------------------------------
-.972E+02 0.162E+02 0.868E+02 0.178E-12 0.210E-11 -.176E-11 0.970E+02 -.163E+02 -.866E+02 -.105E-01 0.176E-01 -.132E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.60079 10.26713 2.41792 0.005118 -0.014359 0.071007
10.60079 12.20059 1.05075 0.003625 0.024196 -0.084367
0.93346 10.26713 3.78509 -0.011149 -0.013248 -0.061442
0.93346 12.20059 16.08959 -0.006967 0.030916 0.077981
10.59586 18.05325 2.44770 -0.110304 -0.289417 0.326876
10.62258 4.42574 1.01302 0.096130 -0.503404 0.177627
0.92090 18.04427 3.74731 0.081042 -0.223729 -0.302008
0.95573 4.42811 16.12614 0.071376 -0.499817 -0.170916
10.61017 6.33987 2.40861 0.038940 0.230374 0.198269
10.59372 16.14563 1.05121 -0.029653 -0.219081 -0.257437
0.94235 6.34133 3.79422 0.034405 0.231303 -0.209695
0.92770 16.14014 16.08082 -0.060908 -0.203318 0.240791
10.60079 14.13406 2.41792 -0.004838 0.451363 -0.040325
10.60079 8.33366 1.05075 0.014734 -0.320912 0.031742
0.93346 14.13406 3.78509 -0.018509 0.410443 0.022800
0.93346 8.33366 16.08959 0.008323 -0.318544 -0.040248
10.60079 10.26713 7.88659 -0.009517 -0.014828 0.068227
10.60079 12.20059 6.51942 0.001922 0.033218 -0.079684
0.93346 10.26713 9.25376 0.002099 -0.016724 -0.066766
0.93346 12.20059 5.15225 0.003981 0.020867 0.066672
10.59418 18.04975 7.92010 -0.124440 -0.355082 0.324410
10.62204 4.42584 6.48160 0.080401 -0.498819 0.179315
0.91612 18.03693 9.22014 0.016343 -0.302946 -0.271320
0.95528 4.42836 5.18798 0.075795 -0.510262 -0.168483
10.61015 6.33993 7.87698 0.040114 0.226018 0.197832
10.59417 16.14663 6.52078 -0.028574 -0.234209 -0.246649
0.94332 6.34119 9.26216 0.035204 0.231304 -0.200379
0.92802 16.13885 5.14404 -0.071740 -0.216690 0.229551
10.60079 14.13406 7.88659 -0.015991 0.447906 -0.042672
10.60079 8.33366 6.51942 0.012087 -0.317401 0.033314
0.93346 14.13406 9.25376 -0.010651 0.424644 0.026068
0.93346 8.33366 5.15225 0.016448 -0.313473 -0.039223
10.60079 10.26713 13.35526 0.004499 -0.015724 0.062183
10.60079 12.20059 11.98809 -0.006342 0.032542 -0.069087
0.93346 10.26713 14.72243 0.006490 -0.015097 -0.055889
0.93346 12.20059 10.62092 0.001948 0.025637 0.068392
10.59473 18.05196 13.38549 -0.108122 -0.284631 0.334670
10.62287 4.42568 11.95040 0.084363 -0.486825 0.171562
0.92022 18.04558 14.68357 0.075226 -0.257765 -0.324527
0.95571 4.42811 10.65695 0.080191 -0.501505 -0.166614
10.61178 6.34025 13.34630 0.039814 0.226927 0.192036
10.59285 16.14325 11.99051 -0.039634 -0.236266 -0.239254
0.94416 6.34096 14.73147 0.039139 0.235407 -0.202408
0.92615 16.14009 10.61659 -0.079909 -0.245273 0.288428
10.60079 14.13406 13.35526 -0.005383 0.446983 -0.031404
10.60079 8.33366 11.98809 0.007963 -0.324575 0.033983
0.93346 14.13406 14.72243 -0.000527 0.399187 0.034362
0.93346 8.33366 10.62092 0.013007 -0.312761 -0.040877
2.86693 10.26713 2.41792 0.006763 -0.014498 0.071238
2.86693 12.20059 1.05075 0.000166 0.025275 -0.085064
4.80039 10.26713 3.78509 -0.010941 -0.013363 -0.061338
4.80039 12.20059 16.08959 -0.006029 0.029524 0.078334
2.86267 18.05328 2.44815 -0.114171 -0.274309 0.321954
2.88864 4.42571 1.01303 0.095724 -0.503249 0.177986
4.78872 18.04477 3.74870 0.076591 -0.193918 -0.297279
4.82259 4.42810 16.12620 0.071172 -0.500528 -0.171209
2.87633 6.33987 2.40866 0.039090 0.230285 0.198187
2.85966 16.14561 1.05116 -0.031058 -0.218076 -0.255307
4.80932 6.34132 3.79422 0.034591 0.230733 -0.209435
4.79462 16.14020 16.08137 -0.064258 -0.207090 0.243971
2.86693 14.13406 2.41792 -0.003581 0.451214 -0.039321
2.86693 8.33366 1.05075 0.014495 -0.321115 0.031652
4.80039 14.13406 3.78509 -0.020365 0.417194 0.024300
4.80039 8.33366 16.08959 0.008355 -0.318379 -0.039119
2.86693 10.26713 7.88659 -0.008498 -0.016080 0.060578
2.86693 12.20059 6.51942 -0.000122 0.026857 -0.063974
4.80039 10.26713 9.25376 0.001794 -0.018022 -0.062564
4.80039 12.20059 5.15225 0.003508 0.021318 0.067610
2.85849 17.99820 7.93291 -0.126079 -0.381399 0.396351
2.88815 4.42607 6.48152 0.080109 -0.502094 0.181198
4.77828 18.02516 9.23053 0.004102 -0.379567 -0.246515
4.82222 4.42823 5.18798 0.074509 -0.509950 -0.168780
2.87632 6.33993 7.87685 0.040597 0.225888 0.195663
2.85926 16.13632 6.51707 -0.037715 -0.345777 -0.285648
4.81025 6.34095 9.26211 0.034640 0.230219 -0.198714
4.79642 16.13896 5.14570 -0.064593 -0.221431 0.215615
2.86693 14.13406 7.88659 -0.012974 0.400525 -0.057787
2.86693 8.33366 6.51942 0.012202 -0.317596 0.036721
4.80039 14.13406 9.25376 -0.009843 0.403079 0.033317
4.80039 8.33366 5.15225 0.016155 -0.313359 -0.038673
2.86693 10.26713 13.35526 0.002963 -0.015616 0.062711
2.86693 12.20059 11.98809 -0.003418 0.032261 -0.070117
4.80039 10.26713 14.72243 0.006871 -0.015428 -0.057328
4.80039 12.20059 10.62092 0.001158 0.024375 0.059265
2.86121 18.05354 13.38435 -0.110165 -0.298789 0.330321
2.88884 4.42591 11.95046 0.084175 -0.486834 0.174954
4.78698 18.04466 14.68374 0.071405 -0.251521 -0.319730
4.82217 4.42764 10.65699 0.079738 -0.503714 -0.170587
2.87793 6.34029 13.34635 0.039962 0.227689 0.192486
2.86028 16.14295 11.99035 -0.061855 -0.226431 -0.235650
4.81106 6.34097 14.73147 0.039412 0.235498 -0.202483
4.79126 16.13492 10.61749 -0.068867 -0.283439 0.301803
2.86693 14.13406 13.35526 -0.022212 0.446038 -0.029690
2.86693 8.33366 11.98809 0.009076 -0.324257 0.033682
4.80039 14.13406 14.72243 -0.002410 0.410766 0.029392
4.80039 8.33366 10.62092 0.013485 -0.314003 -0.043209
6.73386 10.26713 2.41792 0.005055 -0.014632 0.071579
6.73386 12.20059 1.05075 0.003492 0.025114 -0.084706
8.66732 10.26713 3.78509 -0.009464 -0.013650 -0.061108
8.66732 12.20059 16.08959 -0.005566 0.030487 0.077833
6.72923 18.05336 2.44777 -0.113469 -0.274764 0.314718
6.75564 4.42566 1.01301 0.097062 -0.505600 0.178392
8.65448 18.04296 3.74733 0.077228 -0.243444 -0.313489
8.68962 4.42801 16.12613 0.071388 -0.499585 -0.170775
6.74324 6.33987 2.40865 0.038989 0.230097 0.198067
6.72674 16.14553 1.05148 -0.032584 -0.216747 -0.258545
8.67625 6.34132 3.79423 0.034874 0.230851 -0.209477
8.66152 16.13975 16.08135 -0.061800 -0.211271 0.245839
6.73386 14.13406 2.41792 -0.006386 0.452189 -0.037868
6.73386 8.33366 1.05075 0.014999 -0.320914 0.031364
8.66732 14.13406 3.78509 -0.011633 0.413718 0.027435
8.66732 8.33366 16.08959 0.008477 -0.318579 -0.039869
6.73386 10.26713 7.88659 -0.009271 -0.017136 0.057975
6.73386 12.20059 6.51942 0.001017 0.026301 -0.058698
8.66732 10.26713 9.25376 -0.000064 -0.017554 -0.064338
8.66732 12.20059 5.15225 0.000351 0.021047 0.066398
6.71159 18.00301 7.94382 -0.140741 -0.342524 0.447613
6.75499 4.42585 6.48162 0.079724 -0.500027 0.180547
8.65303 18.04086 9.21806 0.075885 -0.397275 -0.298598
8.68914 4.42828 5.18803 0.075187 -0.510198 -0.167800
6.74321 6.33982 7.87677 0.040197 0.225562 0.195648
6.72697 16.13661 6.51855 -0.044546 -0.286598 -0.235416
8.67701 6.34098 9.26211 0.035195 0.228978 -0.198075
8.66144 16.13873 5.14536 -0.041742 -0.212446 0.230958
6.73386 14.13406 7.88659 -0.016201 0.401031 -0.064429
6.73386 8.33366 6.51942 0.012163 -0.317980 0.037903
8.66732 14.13406 9.25376 -0.008458 0.416194 0.029990
8.66732 8.33366 5.15225 0.014655 -0.313364 -0.038984
6.73386 10.26713 13.35526 0.004118 -0.015934 0.062350
6.73386 12.20059 11.98809 -0.006009 0.031634 -0.069164
8.66732 10.26713 14.72243 0.006172 -0.015446 -0.056358
8.66732 12.20059 10.62092 0.002950 0.025152 0.063781
6.72872 18.04854 13.38543 -0.107365 -0.316879 0.340743
6.75565 4.42554 11.95025 0.083312 -0.490157 0.172217
8.65507 18.04317 14.68401 0.066714 -0.237765 -0.321082
8.68942 4.42732 10.65688 0.079004 -0.498936 -0.168119
6.74485 6.34020 13.34639 0.040385 0.226020 0.191142
6.72544 16.14334 11.98712 -0.025418 -0.234080 -0.245005
8.67808 6.34094 14.73151 0.038728 0.235254 -0.202667
8.66447 16.13933 10.61450 -0.050180 -0.217501 0.255742
6.73386 14.13406 13.35526 -0.000841 0.451690 -0.043458
6.73386 8.33366 11.98809 0.007983 -0.324760 0.033823
8.66732 14.13406 14.72243 -0.001692 0.402843 0.032447
8.66732 8.33366 10.62092 0.013785 -0.314073 -0.042240
6.25206 23.02521 7.09153 -0.421829 -0.389828 -1.117672
7.89792 25.07969 10.92648 0.036019 1.222928 0.371364
10.57899 19.72848 2.08950 -0.400203 0.041263 0.021345
10.61045 2.82900 1.63107 -0.684978 0.891444 0.169298
0.85061 19.70191 4.13690 -0.758707 0.305959 -0.400506
0.93756 2.83157 15.50871 -0.661853 0.861335 -0.114892
10.57294 19.72241 7.56001 -0.458972 0.086852 0.087945
10.60996 2.82826 7.09962 -0.668091 0.881163 0.161152
0.85408 19.69804 9.59829 -0.679927 0.277223 -0.389049
0.93726 2.83041 4.57258 -0.657527 0.856192 -0.116240
10.57848 19.72455 13.02678 -0.361662 0.043557 -0.013782
10.60996 2.82868 12.56746 -0.669543 0.879059 0.160145
0.85106 19.69905 15.07286 -0.763334 0.342953 -0.394266
0.93691 2.83093 10.04039 -0.638145 0.841830 -0.122648
2.84348 19.73067 2.08883 -0.405880 0.021593 0.033855
2.87651 2.82880 1.63100 -0.678154 0.887690 0.168359
4.71759 19.70590 4.13117 -0.739622 0.253628 -0.401129
4.80446 2.83131 15.50849 -0.655004 0.859106 -0.115097
2.81491 19.65049 7.55159 -0.609455 0.061583 -0.019660
2.87606 2.82841 7.09971 -0.660259 0.879966 0.160243
4.69623 19.66177 9.64373 -0.714989 0.318738 -0.254849
4.80406 2.82997 4.57285 -0.648746 0.851413 -0.115455
2.84324 19.72791 13.02557 -0.404355 0.062938 0.029922
2.87578 2.82866 12.56750 -0.648360 0.869533 0.158776
4.71829 19.70072 15.07152 -0.744420 0.316446 -0.397655
4.80334 2.82913 10.04109 -0.607071 0.828572 -0.119202
6.71085 19.72986 2.08722 -0.416352 0.024706 0.034761
6.74345 2.82869 1.63094 -0.680678 0.889190 0.168138
8.58482 19.70057 4.13158 -0.743849 0.305018 -0.396962
8.67147 2.83142 15.50849 -0.664382 0.862905 -0.115514
6.68999 19.64570 7.59964 -0.317400 0.165856 -0.197177
6.74295 2.82788 7.09997 -0.651538 0.874144 0.160939
8.58104 19.68828 9.60452 -0.880495 0.482542 -0.518987
8.67107 2.83017 4.57285 -0.657456 0.855523 -0.115276
6.70667 19.72165 13.02532 -0.418239 0.058755 0.027006
6.74268 2.82761 12.56691 -0.650664 0.870023 0.155786
8.58536 19.69739 15.07431 -0.715410 0.291046 -0.335762
8.67060 2.82935 10.04066 -0.633313 0.835728 -0.121513
9.29760 26.06868 10.83176 -0.380910 -0.459835 0.015294
8.13017 24.01746 12.17846 -0.100140 0.007518 -0.070460
6.48496 25.95571 11.34355 0.286612 -0.951181 0.160021
6.25494 23.75145 5.54570 0.785436 0.030747 0.780187
4.88710 22.02100 7.27551 0.511721 0.360659 0.125419
7.62188 22.10624 7.11918 -0.001301 0.007112 0.106874
9.79045 20.09807 2.58447 0.405775 -0.123245 -0.406158
11.46283 2.38321 1.58592 0.556907 -0.246160 0.070238
0.08292 20.04757 3.54877 0.894327 -0.283756 0.793773
1.79702 2.39601 15.49647 0.527023 -0.216268 -0.113006
9.78504 20.08842 8.06645 0.459038 -0.180857 -0.430219
11.46374 2.38436 7.05478 0.542332 -0.234106 0.072267
0.07926 20.04859 9.02649 0.881674 -0.291923 0.765459
1.79776 2.39666 4.55873 0.522985 -0.208870 -0.115340
9.79504 20.10485 13.51897 0.384442 -0.114243 -0.391000
11.46306 2.38330 12.52454 0.540536 -0.238317 0.077167
0.08329 20.05136 14.48863 0.904203 -0.290013 0.806444
1.79768 2.39694 10.02830 0.507035 -0.203936 -0.112023
2.05403 20.09676 2.58529 0.406389 -0.122842 -0.408050
3.72925 2.38340 1.58600 0.551127 -0.242209 0.071042
3.94695 20.04185 3.54381 0.864734 -0.267372 0.741953
5.66440 2.39639 15.49687 0.522286 -0.212720 -0.111700
2.04592 20.03013 8.08248 0.471487 -0.369698 -0.449301
3.73002 2.38464 7.05444 0.535167 -0.230103 0.071437
3.97275 20.04184 9.03457 0.834150 -0.291315 0.798796
5.66501 2.39674 4.55848 0.514969 -0.204427 -0.116396
2.05709 20.09950 13.52371 0.411860 -0.124352 -0.408924
3.72972 2.38395 12.52484 0.519734 -0.226426 0.078300
3.94853 20.04927 14.48917 0.887109 -0.282247 0.792647
5.66659 2.39877 10.02809 0.482184 -0.187957 -0.113861
5.92261 20.09554 2.58672 0.412988 -0.125105 -0.402234
7.59613 2.38324 1.58600 0.553387 -0.243926 0.070945
7.81452 20.04643 3.54857 0.877677 -0.282508 0.771783
9.53096 2.39600 15.49665 0.529924 -0.218203 -0.112512
5.90563 20.11848 8.00153 0.396185 -0.200658 -0.554734
7.59762 2.38516 7.05402 0.529506 -0.225588 0.070578
7.82201 20.04620 8.99716 0.962188 -0.367337 0.849108
9.53168 2.39662 4.55856 0.522914 -0.208835 -0.116360
5.92014 20.08955 13.52643 0.417570 -0.138501 -0.402716
7.59743 2.38449 12.52491 0.525590 -0.227143 0.080080
7.81717 20.04715 14.49584 0.850014 -0.263170 0.765844
9.53255 2.39747 10.02853 0.505608 -0.203502 -0.112247
10.48970 27.69048 10.20020 0.719699 -0.327045 0.234523
9.51958 26.87846 8.91415 0.440452 -0.145647 -0.342112
8.24287 29.03315 9.53558 0.577898 0.390755 -0.198581
8.29883 28.38722 11.22271 -0.004186 0.194107 0.096392
7.60836 27.47785 9.85244 -0.448116 0.258895 -0.118913
6.58789 27.95966 11.26504 0.190217 0.285712 -0.161497
5.95702 27.18519 9.76933 -0.049705 0.047450 -0.062143
4.60727 28.73131 10.80471 -0.293259 -0.625109 0.282889
4.60565 27.93051 12.36745 -0.471003 -0.228129 0.616792
3.74251 27.16815 10.92799 -0.643631 -0.348007 0.192052
7.37606 22.32199 13.16856 0.359641 0.177385 -0.052746
6.46652 23.83507 13.38083 -0.135652 -0.034163 0.029153
5.15634 22.31910 11.84150 0.136339 -0.071760 0.190898
6.60493 22.12820 10.81429 -0.119619 -0.135042 0.061245
5.80178 23.71430 10.98166 -0.302101 -0.104748 -0.056384
9.68257 21.86725 6.84366 -0.262333 -0.018659 0.121019
8.71243 21.93629 5.38062 0.040473 0.140843 -0.165012
9.90560 24.16506 5.66797 0.096903 -0.071198 -0.093090
9.29684 24.24887 7.33802 0.280073 0.088090 -0.139335
8.15549 24.35020 5.97622 0.241615 0.351726 -0.174549
2.87639 21.65139 7.66803 0.063128 -0.391434 0.530541
3.42863 23.30620 8.04108 -0.153676 0.233315 0.392233
2.08252 23.37569 5.82797 -0.141267 -0.533385 0.446707
3.25843 22.12833 5.22582 -0.189176 -0.067916 0.021140
3.75171 23.72410 5.84034 -0.169170 0.443513 -0.465185
4.73114 22.94639 4.52856 -0.206825 0.152511 -0.044003
4.57038 24.72409 4.93047 0.036718 -0.192896 -0.175494
4.45546 24.18666 2.70033 0.622147 0.107739 0.041819
6.04747 23.42940 2.63864 0.637425 -0.095225 -0.461472
5.86715 25.23903 2.94340 0.490702 0.142204 -0.243773
6.26405 25.23652 8.16148 -0.043381 0.445943 -0.186782
5.52554 24.04616 9.17966 -0.183155 -0.010822 0.014410
8.53376 24.35900 8.72464 0.122010 0.275924 -0.112188
7.88929 23.05932 9.58985 -0.058765 -0.066603 0.096811
6.39440 24.21989 8.53115 -0.566017 0.118523 -0.231353
7.67120 24.10420 9.33787 0.601527 0.094636 0.203617
9.55121 27.20947 9.95517 -0.974638 -0.168802 0.429532
8.38030 28.15180 10.16181 1.095711 -0.429230 -0.558402
5.96193 27.17308 10.87079 -1.271611 0.577455 0.312447
4.58825 27.72112 11.30656 1.003215 0.254949 -0.774104
7.00206 23.21609 12.64448 0.084967 0.258552 0.104852
6.08955 22.79966 11.50973 -0.190028 0.015119 0.140536
8.83206 22.39103 6.37331 -0.210449 -0.113854 0.018238
9.07898 23.88211 6.33160 0.186134 0.002166 -0.241330
3.49145 22.46913 7.34577 0.485353 0.132281 -0.415249
3.07671 22.91036 5.96751 -0.815317 0.289258 0.785761
5.23939 23.90846 4.58760 -0.273348 0.214125 -0.906047
5.49945 24.23000 3.11496 -0.680406 0.004947 0.601556
-----------------------------------------------------------------------------------
total drift: -0.207778 -0.084469 0.137050
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1482.5090746360 eV
energy without entropy= -1482.5232753575 energy(sigma->0) = -1482.51380821
d Force = 0.2632557E-02[ 0.849E-04, 0.518E-02] d Energy = 0.2587537E-02 0.450E-04
d Force = 0.7505143E+01[ 0.749E+01, 0.752E+01] d Ewald = 0.7505142E+01 0.860E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) : 0.2243142E+01 (-0.8809732E+02)
number of electron 962.0000106 magnetization
augmentation part -3.1225048 magnetization
free energy = -0.148026593194E+04 energy without entropy= -0.148028000864E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 2824
total energy-change (2. order) :-0.3251654E+01 (-0.3617945E+01)
number of electron 962.0000124 magnetization
augmentation part -2.9916395 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7654
0.7654
free energy = -0.148351758554E+04 energy without entropy= -0.148353169865E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 3112
total energy-change (2. order) : 0.2405308E+00 (-0.9740064E-01)
number of electron 962.0000122 magnetization
augmentation part -2.9874479 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2041
1.2041 1.2041
free energy = -0.148327705478E+04 energy without entropy= -0.148329112670E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 2888
total energy-change (2. order) : 0.1000273E+00 (-0.8064829E-01)
number of electron 962.0000121 magnetization
augmentation part -3.2016795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1054
1.4644 1.0679 0.7840
free energy = -0.148317702750E+04 energy without entropy= -0.148319090851E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) : 0.6601170E-02 (-0.1456743E-01)
number of electron 962.0000121 magnetization
augmentation part -3.1850809 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2234
2.0830 0.9649 0.9649 0.8808
free energy = -0.148317042633E+04 energy without entropy= -0.148318427416E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 6) ---------------------------------------
eigenvalue-minimisations : 3016
total energy-change (2. order) :-0.5991307E-03 (-0.7234989E-02)
number of electron 962.0000121 magnetization
augmentation part -3.1128027 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2078
2.1982 0.9513 0.9513 0.9691 0.9691
free energy = -0.148317102546E+04 energy without entropy= -0.148318486705E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 7) ---------------------------------------
eigenvalue-minimisations : 2904
total energy-change (2. order) :-0.5497090E-03 (-0.9702250E-03)
number of electron 962.0000120 magnetization
augmentation part -3.1104077 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2473
2.4307 1.1728 1.1728 0.9697 0.9697 0.7682
free energy = -0.148317157517E+04 energy without entropy= -0.148318540029E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 8) ---------------------------------------
eigenvalue-minimisations : 2960
total energy-change (2. order) : 0.3192953E-03 (-0.2029077E-03)
number of electron 962.0000120 magnetization
augmentation part -3.1137431 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2440
2.4996 1.3693 1.3693 0.9440 0.9440 0.7909 0.7909
free energy = -0.148317125588E+04 energy without entropy= -0.148318508093E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 9) ---------------------------------------
eigenvalue-minimisations : 2992
total energy-change (2. order) :-0.6975974E-04 (-0.4999194E-04)
number of electron 962.0000121 magnetization
augmentation part -3.1141296 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
2.5802 1.4719 1.4719 0.9536 0.9536 0.7832 1.0032 1.0032
free energy = -0.148317132563E+04 energy without entropy= -0.148318514673E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 10) ---------------------------------------
eigenvalue-minimisations : 3368
total energy-change (2. order) :-0.1500400E-03 (-0.2863673E-04)
number of electron 962.0000121 magnetization
augmentation part -3.1157454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2944
2.7232 1.9033 1.1356 1.1356 0.9563 0.9563 1.1108 0.7764 0.9520
free energy = -0.148317147567E+04 energy without entropy= -0.148318529110E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 11) ---------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) :-0.2340158E-03 (-0.3080458E-04)
number of electron 962.0000121 magnetization
augmentation part -3.1143801 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3263
2.8749 2.1625 1.0995 1.0995 1.1790 1.1790 0.9693 0.7943 0.9526 0.9526
free energy = -0.148317170969E+04 energy without entropy= -0.148318552216E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 12) ---------------------------------------
eigenvalue-minimisations : 3128
total energy-change (2. order) :-0.1927105E-03 (-0.9157394E-05)
number of electron 962.0000121 magnetization
augmentation part -3.1132201 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4216
3.4596 2.4981 1.4509 1.4509 1.1321 1.1321 0.9390 0.9390 0.9286 0.9286
0.7785
free energy = -0.148317190240E+04 energy without entropy= -0.148318571213E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 13) ---------------------------------------
eigenvalue-minimisations : 2840
total energy-change (2. order) :-0.2514975E-03 (-0.7425517E-05)
number of electron 962.0000121 magnetization
augmentation part -3.1134111 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4300
3.9067 2.5103 1.5675 1.5675 1.0616 1.0616 0.9456 0.9456 0.9504 0.9504
0.8094 0.8836
free energy = -0.148317215390E+04 energy without entropy= -0.148318596188E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 14) ---------------------------------------
eigenvalue-minimisations : 2512
total energy-change (2. order) :-0.9853433E-04 (-0.2783230E-05)
number of electron 962.0000121 magnetization
augmentation part -3.1132062 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4177
4.3518 2.5499 1.5909 1.5909 1.0862 1.0862 0.9542 0.9542 0.9447 0.9447
0.8381 0.8381 0.6999
free energy = -0.148317225243E+04 energy without entropy= -0.148318606014E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 15) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.5180679E-04 (-0.1707531E-05)
number of electron 962.0000121 magnetization
augmentation part -3.1132856 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4158
4.3493 2.5459 1.6030 1.0709 1.0709 1.4270 1.0791 1.0791 0.9319 0.9319
1.0269 1.0269 0.8763 0.8022
free energy = -0.148317230424E+04 energy without entropy= -0.148318611202E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 16) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.4280229E-04 (-0.3947968E-06)
number of electron 962.0000121 magnetization
augmentation part -3.1133404 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5123
5.2686 2.6430 2.0787 1.5737 1.5737 1.0873 1.0873 0.9394 0.9394 1.0269
1.0269 0.9490 0.9490 0.7799 0.7623
free energy = -0.148317234704E+04 energy without entropy= -0.148318615513E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 17) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.7356586E-04 (-0.8733383E-06)
number of electron 962.0000121 magnetization
augmentation part -3.1135980 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5273
5.7238 2.8023 2.4326 1.5377 1.5377 1.0255 1.0255 1.0659 1.0659 0.9441
0.9441 0.9337 0.9337 0.7865 0.8391 0.8391
free energy = -0.148317242061E+04 energy without entropy= -0.148318622933E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 18) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1547764E-04 (-0.1819810E-06)
number of electron 962.0000121 magnetization
augmentation part -3.1136557 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5498
6.1605 2.9243 2.4760 1.5168 1.5168 1.2871 1.2871 1.0865 1.0865 0.9471
0.9471 0.9690 0.9690 0.8739 0.8739 0.7804 0.6440
free energy = -0.148317243609E+04 energy without entropy= -0.148318624492E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 19) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1225834E-04 (-0.3243041E-06)
number of electron 962.0000121 magnetization
augmentation part -3.1135721 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5161
6.2521 3.0798 2.4974 1.5311 1.5311 1.2433 1.2433 1.0705 1.0705 0.9465
0.9465 0.9518 0.9518 0.8353 0.8353 0.7706 0.7660 0.7660
free energy = -0.148317244834E+04 energy without entropy= -0.148318625732E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 20) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.5541042E-05 (-0.9150304E-07)
number of electron 962.0000121 magnetization
augmentation part -3.1135721 magnetization
free energy = -0.148317245388E+04 energy without entropy= -0.148318626294E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
1 -87.7276 2 -87.7309 3 -87.7277 4 -87.7271 5 -87.7281
6 -87.7755 7 -87.7164 8 -87.7732 9 -87.5879 10 -87.6062
11 -87.5861 12 -87.5975 13 -87.7569 14 -87.7276 15 -87.7518
16 -87.7260 17 -87.7287 18 -87.7336 19 -87.7266 20 -87.7334
21 -87.7028 22 -87.7815 23 -87.6729 24 -87.7791 25 -87.5899
26 -87.6037 27 -87.5865 28 -87.6057 29 -87.7556 30 -87.7282
31 -87.7502 32 -87.7267 33 -87.7274 34 -87.7310 35 -87.7261
36 -87.7328 37 -87.6949 38 -87.7794 39 -87.6797 40 -87.7783
41 -87.5890 42 -87.5706 43 -87.5853 44 -87.5746 45 -87.7403
46 -87.7271 47 -87.7401 48 -87.7270 49 -87.7285 50 -87.7326
51 -87.7271 52 -87.7324 53 -87.7360 54 -87.7765 55 -87.7217
56 -87.7748 57 -87.5885 58 -87.6080 59 -87.5863 60 -87.5993
61 -87.7579 62 -87.7280 63 -87.7496 64 -87.7268 65 -87.7229
66 -87.7248 67 -87.7230 68 -87.7324 69 -87.6208 70 -87.7806
71 -87.5861 72 -87.7802 73 -87.5881 74 -87.5696 75 -87.5869
76 -87.6046 77 -87.7377 78 -87.7251 79 -87.7395 80 -87.7261
81 -87.7278 82 -87.7314 83 -87.7278 84 -87.7279 85 -87.7066
86 -87.7803 87 -87.6892 88 -87.7819 89 -87.5894 90 -87.5777
91 -87.5861 92 -87.5397 93 -87.7423 94 -87.7274 95 -87.7472
96 -87.7258 97 -87.7287 98 -87.7336 99 -87.7273 100 -87.7287
101 -87.7309 102 -87.7768 103 -87.7120 104 -87.7736 105 -87.5886
106 -87.6078 107 -87.5863 108 -87.5967 109 -87.7595 110 -87.7281
111 -87.7520 112 -87.7262 113 -87.7211 114 -87.7226 115 -87.7253
116 -87.7333 117 -87.5504 118 -87.7822 119 -87.6268 120 -87.7800
121 -87.5882 122 -87.5558 123 -87.5873 124 -87.6043 125 -87.7294
126 -87.7245 127 -87.7432 128 -87.7264 129 -87.7274 130 -87.7308
131 -87.7266 132 -87.7303 133 -87.7005 134 -87.7826 135 -87.6810
136 -87.7817 137 -87.5902 138 -87.5820 139 -87.5854 140 -87.5678
141 -87.7446 142 -87.7273 143 -87.7421 144 -87.7268 145 -87.7458
146 -87.6869 147 -74.7603 148 -74.9226 149 -74.6930 150 -74.9272
151 -74.7488 152 -74.9309 153 -74.6785 154 -74.9359 155 -74.7012
156 -74.9223 157 -74.6314 158 -74.9368 159 -74.7848 160 -74.9242
161 -74.7017 162 -74.9295 163 -74.7139 164 -74.9304 165 -74.5530
166 -74.9374 167 -74.7228 168 -74.9240 169 -74.6545 170 -74.9443
171 -74.7714 172 -74.9244 173 -74.6927 174 -74.9277 175 -74.4568
176 -74.9335 177 -74.5593 178 -74.9365 179 -74.7247 180 -74.9277
181 -74.6404 182 -74.9428 183 -74.0627 184 -73.7168 185 -74.0010
186 -74.0493 187 -74.1606 188 -73.7813 189 -38.9142 190 -38.8378
191 -38.9299 192 -38.8423 193 -38.8854 194 -38.8507 195 -38.9521
196 -38.8539 197 -38.8669 198 -38.8398 199 -38.8880 200 -38.8601
201 -38.9322 202 -38.8414 203 -38.9660 204 -38.8463 205 -38.9667
206 -38.8535 207 -39.1210 208 -38.8571 209 -38.8700 210 -38.8470
211 -38.9115 212 -38.8760 213 -38.9184 214 -38.8401 215 -38.9501
216 -38.8414 217 -38.8726 218 -38.8593 219 -38.6484 220 -38.8538
221 -38.8772 222 -38.8502 223 -38.9800 224 -38.8658 225 -35.7088
226 -35.9535 227 -36.0065 228 -35.8862 229 -36.1868 230 -35.7538
231 -35.9584 232 -36.2269 233 -35.7841 234 -35.6094 235 -35.3347
236 -35.2729 237 -35.2437 238 -35.0954 239 -35.2945 240 -35.3724
241 -35.2130 242 -35.4760 243 -35.4492 244 -35.2317 245 -35.6766
246 -35.8573 247 -35.7844 248 -35.4903 249 -35.8682 250 -35.6931
251 -35.9659 252 -35.9789 253 -35.6226 254 -35.6283 255 -35.6713
256 -35.6061 257 -35.5795 258 -35.3186 259 -52.0130 260 -51.8060
261 -53.8085 262 -52.4283 263 -53.6042 264 -52.3770 265 -53.2189
266 -51.7818 267 -53.2327 268 -51.8658 269 -53.5740 270 -52.0836
271 -53.5607 272 -52.3032
E-fermi : 1.7195 XC(G=0): -6.7074 alpha+bet : -7.1565
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.5969 2.00000
2 -19.5604 2.00000
3 -19.5436 2.00000
4 -19.3988 2.00000
5 -19.3879 2.00000
6 -19.3557 2.00000
7 -19.3520 2.00000
8 -19.3471 2.00000
9 -19.3382 2.00000
10 -19.3169 2.00000
11 -19.3119 2.00000
12 -19.3003 2.00000
13 -19.2492 2.00000
14 -19.2488 2.00000
15 -19.2317 2.00000
16 -19.2314 2.00000
17 -19.2262 2.00000
18 -19.2260 2.00000
19 -19.1206 2.00000
20 -19.1201 2.00000
21 -19.1170 2.00000
22 -19.1166 2.00000
23 -19.0980 2.00000
24 -19.0976 2.00000
25 -19.0960 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
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-.901E+02 -.201E+03 -.159E+02 0.902E+02 0.202E+03 0.188E+02 0.372E+00 -.543E+00 -.193E+01 -.117E-03 -.480E-04 0.463E-04
-.191E+03 -.137E+03 0.737E+02 0.194E+03 0.142E+03 -.772E+02 -.175E+01 -.533E+01 0.391E+01 0.384E-03 -.100E-03 -.113E-03
-.260E+02 -.150E+03 0.169E+02 0.257E+02 0.151E+03 -.166E+02 0.319E+00 -.135E+00 -.599E+00 0.107E-03 -.430E-03 0.472E-04
0.982E+02 -.157E+03 -.883E+01 -.992E+02 0.162E+03 0.717E+01 0.111E+01 -.551E+01 0.223E+01 -.201E-03 -.353E-03 0.610E-04
0.170E+03 -.578E+02 -.772E+02 -.171E+03 0.556E+02 0.780E+02 0.351E+00 0.836E+00 -.417E+00 -.571E-03 -.292E-03 0.277E-03
0.429E+02 -.164E+03 -.234E+03 -.476E+02 0.161E+03 0.236E+03 0.485E+01 0.352E+01 -.292E+01 0.366E-04 0.122E-03 -.243E-03
0.127E+03 -.167E+03 -.792E+02 -.127E+03 0.167E+03 0.789E+02 -.746E-02 0.378E+00 0.468E+00 0.333E-04 -.188E-04 -.300E-04
-.193E+03 -.229E+03 0.133E+03 0.198E+03 0.229E+03 -.137E+03 -.580E+01 -.420E+00 0.417E+01 -.175E-03 -.134E-03 0.377E-03
-.168E+03 -.350E+03 0.117E+03 0.167E+03 0.350E+03 -.117E+03 0.716E+00 -.401E+00 0.210E+00 -.401E-04 0.181E-03 0.194E-03
0.196E+03 -.305E+03 -.658E+02 -.203E+03 0.305E+03 0.669E+02 0.711E+01 -.116E+01 -.616E+00 0.281E-03 -.147E-04 0.252E-03
0.182E+03 -.313E+03 0.119E+03 -.182E+03 0.312E+03 -.120E+03 0.173E-01 0.254E+00 0.935E+00 0.631E-04 0.134E-03 0.265E-03
0.934E+02 -.304E+03 0.171E+03 -.982E+02 0.303E+03 -.175E+03 0.558E+01 0.216E+00 0.338E+01 0.886E-04 0.408E-03 0.320E-03
-.808E+01 -.285E+03 0.211E+03 0.100E+02 0.285E+03 -.211E+03 -.118E+01 -.210E+00 0.152E-01 -.167E-03 0.614E-03 0.882E-04
-----------------------------------------------------------------------------------------------
-.113E+03 -.158E+02 0.861E+02 0.306E-12 0.159E-11 0.398E-12 0.113E+03 0.158E+02 -.860E+02 -.177E-02 0.820E-02 -.412E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.60079 10.26713 2.41792 0.006303 -0.013928 0.069567
10.60079 12.20059 1.05075 0.002553 0.024160 -0.082522
0.93346 10.26713 3.78509 -0.010230 -0.013440 -0.061542
0.93346 12.20059 16.08959 -0.008174 0.032806 0.082197
10.59107 18.04718 2.42858 -0.058973 -0.353693 0.702066
10.63136 4.41079 1.03277 0.030156 0.783603 -0.583339
0.91938 18.04433 3.76714 0.008115 -0.439982 -0.691296
0.96411 4.41351 16.10667 0.033217 0.777780 0.574487
10.61378 6.34076 2.41285 0.028075 0.220414 0.088670
10.59006 16.14934 1.04684 -0.044560 -0.352649 -0.229479
0.94603 6.34247 3.78923 0.025321 0.212093 -0.098707
0.92335 16.14238 16.08329 -0.049274 -0.270211 0.227537
10.60079 14.13406 2.41792 -0.005298 0.476529 -0.056036
10.60079 8.33366 1.05075 0.018125 -0.335256 0.033933
0.93346 14.13406 3.78509 -0.027453 0.427266 0.017373
0.93346 8.33366 16.08959 0.012346 -0.329867 -0.041479
10.60079 10.26713 7.88659 -0.008321 -0.014999 0.067885
10.60079 12.20059 6.51942 0.001206 0.032307 -0.078787
0.93346 10.26713 9.25376 0.003740 -0.016668 -0.067307
0.93346 12.20059 5.15225 0.004189 0.023932 0.071663
10.58791 18.04050 7.90059 -0.070157 -0.366602 0.714528
10.63014 4.41128 6.50122 0.030519 0.760861 -0.570889
0.91064 18.03108 9.24372 -0.069058 -0.438130 -0.666779
0.96319 4.41350 5.16853 0.025823 0.750202 0.576102
10.61389 6.34056 7.88118 0.029235 0.218288 0.092455
10.59074 16.14935 6.51743 -0.051666 -0.371403 -0.249547
0.94715 6.34249 9.25755 0.025404 0.211985 -0.094071
0.92305 16.14090 5.14585 -0.061959 -0.285871 0.219052
10.60079 14.13406 7.88659 -0.016945 0.469366 -0.052181
10.60079 8.33366 6.51942 0.015524 -0.332248 0.035383
0.93346 14.13406 9.25376 -0.016828 0.441061 0.027379
0.93346 8.33366 5.15225 0.020330 -0.327363 -0.040814
10.60079 10.26713 13.35526 0.005706 -0.016490 0.060822
10.60079 12.20059 11.98809 -0.007278 0.032809 -0.066882
0.93346 10.26713 14.72243 0.007496 -0.014147 -0.055888
0.93346 12.20059 10.62092 0.001906 0.026660 0.072045
10.58959 18.04592 13.36694 -0.056274 -0.324055 0.674761
10.63157 4.41126 11.96983 0.024442 0.768442 -0.580680
0.91844 18.04516 14.70221 -0.006448 -0.441197 -0.685253
0.96407 4.41342 10.63744 0.029913 0.758353 0.578773
10.61589 6.34107 13.35049 0.028022 0.218709 0.084541
10.58861 16.14543 11.98759 -0.055248 -0.358317 -0.192826
0.94829 6.34258 14.72647 0.028893 0.216887 -0.090695
0.92058 16.14030 10.62203 -0.073187 -0.327466 0.284309
10.60079 14.13406 13.35526 -0.009322 0.465613 -0.037696
10.60079 8.33366 11.98809 0.011920 -0.338624 0.035880
0.93346 14.13406 14.72243 -0.004490 0.415867 0.034542
0.93346 8.33366 10.62092 0.016295 -0.324832 -0.041468
2.86693 10.26713 2.41792 0.008117 -0.014331 0.069908
2.86693 12.20059 1.05075 -0.001893 0.025501 -0.083338
4.80039 10.26713 3.78509 -0.009810 -0.013564 -0.061419
4.80039 12.20059 16.08959 -0.006426 0.031636 0.082534
2.85768 18.04770 2.42893 -0.059766 -0.366682 0.702443
2.89742 4.41078 1.03281 0.029794 0.780849 -0.582250
4.78727 18.04626 3.76874 0.008524 -0.484124 -0.697515
4.83094 4.41353 16.10674 0.033792 0.771640 0.572584
2.87994 6.34076 2.41290 0.028319 0.220565 0.088943
2.85595 16.14941 1.04689 -0.048029 -0.350477 -0.227193
4.81301 6.34243 3.78924 0.025559 0.211734 -0.098551
4.79005 16.14240 16.08393 -0.051999 -0.277459 0.233063
2.86693 14.13406 2.41792 -0.004156 0.478073 -0.053975
2.86693 8.33366 1.05075 0.017886 -0.335486 0.033685
4.80039 14.13406 3.78509 -0.025003 0.435353 0.015999
4.80039 8.33366 16.08959 0.012422 -0.329735 -0.040253
2.86693 10.26713 7.88659 -0.007290 -0.017343 0.056567
2.86693 12.20059 6.51942 -0.000853 0.021028 -0.055297
4.80039 10.26713 9.25376 0.002968 -0.018400 -0.063001
4.80039 12.20059 5.15225 0.003225 0.024682 0.072779
2.85111 17.97998 7.92064 -0.064174 -0.459717 0.696611
2.89624 4.41139 6.50117 0.030039 0.761289 -0.569952
4.77116 18.01836 9.25760 -0.054095 -0.494214 -0.623000
4.83010 4.41334 5.16854 0.024568 0.746465 0.573907
2.88009 6.34057 7.88096 0.029382 0.217667 0.091407
2.85539 16.12926 6.51003 -0.054233 -0.408977 -0.234942
4.81404 6.34211 9.25756 0.024430 0.210917 -0.092707
4.79208 16.14086 5.14731 -0.047516 -0.292959 0.199942
2.86693 14.13406 7.88659 -0.014542 0.387754 -0.065453
2.86693 8.33366 6.51942 0.015930 -0.332452 0.040307
4.80039 14.13406 9.25376 -0.015779 0.405951 0.029193
4.80039 8.33366 5.15225 0.019655 -0.327347 -0.040273
2.86693 10.26713 13.35526 0.003994 -0.016209 0.061820
2.86693 12.20059 11.98809 -0.004309 0.032674 -0.068641
4.80039 10.26713 14.72243 0.007957 -0.014760 -0.057277
4.80039 12.20059 10.62092 0.000569 0.024293 0.062233
2.85602 18.04714 13.36528 -0.059075 -0.325749 0.679584
2.89756 4.41153 11.97004 0.022331 0.761918 -0.580320
4.78497 18.04369 14.70274 -0.008510 -0.430434 -0.688435
4.83048 4.41281 10.63740 0.029420 0.747907 0.572156
2.88206 6.34116 13.35059 0.028741 0.221408 0.084787
2.85480 16.14583 11.98772 -0.078536 -0.362180 -0.196571
4.81521 6.34257 14.72650 0.029536 0.217343 -0.091348
4.78587 16.13067 10.62520 -0.058332 -0.335820 0.284791
2.86693 14.13406 13.35526 -0.027663 0.466938 -0.035352
2.86693 8.33366 11.98809 0.013150 -0.338163 0.035208
4.80039 14.13406 14.72243 -0.007561 0.429684 0.028860
4.80039 8.33366 10.62092 0.017041 -0.326417 -0.043889
6.73386 10.26713 2.41792 0.005997 -0.014367 0.070299
6.73386 12.20059 1.05075 0.003876 0.025110 -0.082857
8.66732 10.26713 3.78509 -0.008310 -0.014004 -0.060993
8.66732 12.20059 16.08959 -0.005971 0.032259 0.081736
6.72435 18.04804 2.42805 -0.062353 -0.371475 0.695515
6.76446 4.41063 1.03279 0.029349 0.782859 -0.583048
8.65269 18.04231 3.76654 0.000809 -0.451255 -0.705465
8.69799 4.41343 16.10666 0.033666 0.775738 0.573851
6.74685 6.34074 2.41288 0.027970 0.217863 0.087572
6.72296 16.14930 1.04715 -0.049922 -0.348687 -0.231279
8.67994 6.34243 3.78926 0.025754 0.211751 -0.098519
8.65716 16.14148 16.08403 -0.049989 -0.273841 0.230532
6.73386 14.13406 2.41792 -0.008628 0.479348 -0.052452
6.73386 8.33366 1.05075 0.018452 -0.335285 0.033467
8.66732 14.13406 3.78509 -0.013366 0.432218 0.024606
8.66732 8.33366 16.08959 0.012407 -0.330002 -0.041328
6.73386 10.26713 7.88659 -0.008240 -0.018580 0.053975
6.73386 12.20059 6.51942 -0.000357 0.020531 -0.050171
8.66732 10.26713 9.25376 0.000592 -0.017473 -0.065515
8.66732 12.20059 5.15225 -0.000292 0.024208 0.070984
6.70139 17.99330 7.93762 -0.072888 -0.349832 0.662960
6.76302 4.41129 6.50124 0.030622 0.751632 -0.566069
8.65103 18.03549 9.23949 -0.018617 -0.470123 -0.674628
8.69701 4.41341 5.16864 0.025319 0.748474 0.575142
6.74697 6.34040 7.88084 0.029048 0.218233 0.092651
6.72286 16.13101 6.51307 -0.058367 -0.298089 -0.154006
8.68081 6.34207 9.25763 0.024084 0.211236 -0.093356
8.65821 16.14094 5.14765 -0.040958 -0.282603 0.228360
6.73386 14.13406 7.88659 -0.017343 0.393209 -0.071786
6.73386 8.33366 6.51942 0.015796 -0.332991 0.041583
8.66732 14.13406 9.25376 -0.011921 0.432181 0.028228
8.66732 8.33366 5.15225 0.017965 -0.327346 -0.040755
6.73386 10.26713 13.35526 0.005404 -0.016777 0.060920
6.73386 12.20059 11.98809 -0.007112 0.031801 -0.066623
8.66732 10.26713 14.72243 0.007199 -0.014487 -0.056107
8.66732 12.20059 10.62092 0.002884 0.026580 0.068626
6.72373 18.04047 13.36696 -0.061142 -0.324461 0.682736
6.76426 4.41103 11.96960 0.023362 0.758700 -0.575164
8.65334 18.04254 14.70298 -0.009341 -0.420849 -0.683862
8.69768 4.41265 10.63734 0.030752 0.748401 0.573882
6.74899 6.34093 13.35053 0.028662 0.218149 0.084030
6.72175 16.14586 11.98336 -0.032751 -0.371492 -0.205776
8.68221 6.34254 14.72652 0.028602 0.217097 -0.091344
8.66146 16.14018 10.61867 -0.063922 -0.295707 0.259417
6.73386 14.13406 13.35526 0.000492 0.473056 -0.052931
6.73386 8.33366 11.98809 0.011715 -0.339102 0.035788
8.66732 14.13406 14.72243 -0.006185 0.417323 0.032787
8.66732 8.33366 10.62092 0.017314 -0.326651 -0.042531
6.23712 23.02386 7.06804 0.048391 0.365525 -0.441093
7.89733 25.11532 10.92978 -0.601273 0.146273 -0.116429
10.54726 19.70367 2.03501 0.690772 -0.390461 -0.673684
10.59832 2.87234 1.66051 0.685874 -1.051670 0.495382
0.80559 19.68432 4.17985 1.132793 -0.426722 1.060636
0.92441 2.87443 15.48053 0.661987 -1.025014 -0.529573
10.53924 19.69662 7.50959 0.733488 -0.421981 -0.677443
10.59804 2.87142 7.12859 0.675814 -1.029769 0.490084
0.81185 19.67870 9.63850 1.346056 -0.589518 1.129691
0.92414 2.87299 4.54451 0.656974 -1.018141 -0.531354
10.54713 19.70042 12.97107 0.738534 -0.447591 -0.725796
10.59798 2.87174 12.59640 0.674444 -1.030637 0.489309
0.80548 19.68245 15.11568 1.218074 -0.496508 1.134848
0.92422 2.87333 10.01185 0.645102 -1.004248 -0.528139
2.81176 19.70539 2.03488 0.664647 -0.363579 -0.644814
2.86449 2.87203 1.66039 0.682032 -1.045472 0.494350
4.67212 19.68734 4.17237 1.139997 -0.385380 1.068383
4.79147 2.87408 15.48027 0.659039 -1.015378 -0.526745
2.76914 19.61122 7.49267 0.637789 -0.432577 -0.897401
2.86427 2.87160 7.12870 0.674059 -1.029777 0.490347
4.64025 19.64044 9.69138 1.618561 -0.955576 1.838220
4.79106 2.87236 4.54487 0.651095 -1.008410 -0.529401
2.81105 19.70400 12.97128 0.701314 -0.414554 -0.680831
2.86405 2.87154 12.59641 0.665414 -1.017056 0.488215
4.67345 19.68351 15.11387 1.210691 -0.494666 1.110820
4.79118 2.87097 10.01288 0.631698 -0.972188 -0.520749
6.67850 19.70448 2.03269 0.650509 -0.363570 -0.656635
6.73138 2.87192 1.66030 0.683252 -1.046522 0.494701
8.53986 19.68238 4.17304 1.184338 -0.445289 1.078848
8.65832 2.87428 15.48027 0.662428 -1.022829 -0.528936
6.65306 19.61945 7.54145 1.705926 -1.182351 -1.314811
6.73139 2.87083 7.12902 0.668092 -1.013802 0.485912
8.53242 19.67229 9.64193 1.021124 -0.393612 0.988747
8.65793 2.87266 4.54486 0.656343 -1.015298 -0.530114
6.67394 19.69614 12.97112 0.670198 -0.407976 -0.670295
6.73100 2.87028 12.59559 0.665429 -1.008797 0.483846
8.53878 19.67991 15.11815 1.369075 -0.600492 1.273796
8.65805 2.87123 10.01224 0.640906 -0.983740 -0.521304
9.28025 26.05955 10.82684 -0.045523 0.098582 -0.025506
8.11714 24.05008 12.17285 -0.061295 -0.070985 0.123182
6.46825 25.94050 11.35969 -0.075428 0.179498 -0.147149
6.28945 23.76946 5.54344 -0.392678 -0.003578 -0.176926
4.89527 22.04261 7.27764 -0.019251 0.261413 -0.089415
7.60283 22.11541 7.11260 0.324500 -0.077188 -0.125091
9.82713 20.07324 2.56378 -0.667036 0.494754 0.228221
11.46216 2.38463 1.59404 -0.756591 0.444133 0.208222
0.13931 20.03180 3.58284 -0.978952 0.687748 -0.597595
1.79613 2.39794 15.48786 -0.740816 0.429608 -0.161812
9.82233 20.05982 8.04756 -0.706140 0.478900 0.280642
11.46307 2.38616 7.06302 -0.747862 0.441224 0.206760
0.13618 20.03174 9.06199 -1.113529 0.742330 -0.678796
1.79705 2.39884 4.54995 -0.738085 0.428819 -0.161129
9.83293 20.08047 13.49755 -0.703938 0.534352 0.259535
11.46213 2.38483 12.53313 -0.744505 0.437770 0.207842
0.14067 20.03556 14.52410 -1.053556 0.748657 -0.650921
1.79661 2.39920 10.01979 -0.721481 0.417195 -0.161153
2.08988 20.07189 2.56487 -0.644733 0.475539 0.206734
3.72856 2.38494 1.59416 -0.751888 0.441478 0.207946
4.00221 20.02540 3.57475 -1.002049 0.671215 -0.642264
5.66354 2.39846 15.48838 -0.736026 0.426508 -0.161715
2.08393 19.98015 8.06543 -0.767105 0.419413 0.354623
3.72928 2.38661 7.06253 -0.745362 0.439220 0.206033
4.03727 20.01962 9.07775 -1.466501 1.164731 -1.245340
5.66423 2.39901 4.54960 -0.731654 0.424550 -0.161220
2.09406 20.07484 13.50312 -0.675457 0.506237 0.240924
3.72858 2.38589 12.53352 -0.734952 0.431528 0.207031
4.00488 20.03359 14.52406 -1.044876 0.727644 -0.636139
5.66559 2.40159 10.01944 -0.702734 0.403259 -0.161453
5.95905 20.07019 2.56685 -0.633747 0.478690 0.218103
7.59545 2.38471 1.59415 -0.753331 0.441669 0.208057
7.87040 20.03011 3.58187 -1.027242 0.702627 -0.631244
9.53011 2.39785 15.48807 -0.741047 0.429186 -0.162025
5.94926 20.08474 7.96015 -1.605733 1.172785 0.540003
7.59693 2.38725 7.06204 -0.737100 0.434391 0.205089
7.87906 20.02745 9.02856 -0.888916 0.659393 -0.574287
9.53099 2.39877 4.54971 -0.737423 0.428068 -0.161231
5.95650 20.06293 13.50676 -0.644307 0.483091 0.231663
7.59658 2.38641 12.53367 -0.731543 0.429082 0.207399
7.87452 20.03086 14.53221 -1.211997 0.829262 -0.779378
9.53167 2.39959 10.02004 -0.713879 0.410529 -0.160711
10.55305 27.60959 10.22739 -0.465441 -0.363763 -0.054280
9.56614 26.85825 8.91202 0.252793 -0.083358 -0.182750
8.30841 29.06465 9.51660 0.612303 -0.163510 0.060548
8.31515 28.40137 11.20893 0.038028 0.075345 -0.338270
7.59516 27.50438 9.82955 -0.046829 0.543942 -0.068307
6.58565 27.98246 11.27042 -0.250690 -0.258681 -0.371076
5.93360 27.18087 9.77241 -0.027625 0.051568 0.038608
4.59808 28.66186 10.82915 -0.385957 1.127680 -0.496011
4.55683 27.91261 12.38155 -0.251447 -0.237887 0.296204
3.68355 27.16180 10.95432 0.247186 -0.027999 0.288635
7.42286 22.35274 13.15578 0.193090 0.157474 0.001532
6.45549 23.83705 13.38772 -0.108767 0.040622 0.117759
5.15383 22.30490 11.86258 0.130285 -0.052409 0.219659
6.59036 22.11475 10.82130 -0.167597 0.013441 0.181385
5.77249 23.70233 10.98011 -0.244201 -0.146785 -0.012420
9.63574 21.86099 6.86346 -0.046268 -0.033347 0.026840
8.71686 21.94018 5.36323 -0.040797 0.116286 -0.074470
9.93009 24.16430 5.64667 0.065540 -0.141807 -0.080822
9.32738 24.25832 7.32363 0.220175 0.014265 -0.282637
8.18142 24.38110 5.96107 0.302361 0.291552 -0.139591
2.93034 21.61793 7.73183 0.261988 0.413597 -0.025403
3.42620 23.30854 8.07130 -0.096450 0.159864 0.240623
2.03249 23.33270 5.87227 -0.424263 -0.250085 0.443689
3.22518 22.13121 5.24415 -0.256358 0.296607 0.341715
3.71510 23.76216 5.81732 -0.710433 -0.074114 -0.212049
4.71447 22.93767 4.50200 0.124476 0.512430 0.130569
4.58863 24.72562 4.91578 -0.163683 -0.033009 -0.086142
4.51297 24.19296 2.72479 -0.558759 0.094506 -0.621954
6.08418 23.44425 2.60093 0.273331 0.186448 -0.043121
5.90396 25.24795 2.90608 0.267386 -0.181293 0.061553
6.25725 25.25366 8.14246 -0.041323 0.356590 -0.047165
5.51077 24.04144 9.16163 -0.192824 0.082441 0.192927
8.54866 24.38782 8.73343 0.052575 0.154170 -0.272905
7.89455 23.07301 9.60979 -0.095641 -0.060733 -0.052214
6.38344 24.24097 8.53327 -0.284235 -0.298626 -0.888145
7.67495 24.10751 9.31802 0.422822 0.612716 0.903598
9.54619 27.20377 9.95475 0.886357 -0.553312 0.449912
8.41251 28.15163 10.13592 0.119101 0.331404 -0.224714
5.93002 27.18624 10.87686 0.047033 -0.084096 0.570101
4.57992 27.70768 11.30952 -0.405972 -1.337181 0.311414
7.00422 23.23764 12.65001 0.064301 0.014204 -0.309520
6.07605 22.79638 11.51745 0.099367 0.007643 0.180270
8.81728 22.39374 6.35969 -0.226554 0.144626 0.206951
9.09933 23.89414 6.31239 0.032112 -0.201108 -0.017073
3.49118 22.48526 7.35164 0.333313 -0.660763 0.506671
3.03956 22.92821 5.99608 0.132738 0.006895 0.014896
5.23522 23.91060 4.56302 0.731908 -0.282362 -0.082384
5.52186 24.23637 3.11378 0.760778 0.034627 0.220048
-----------------------------------------------------------------------------------
total drift: -0.291691 -0.012425 0.017512
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1483.1724538849 eV
energy without entropy= -1483.1862629448 energy(sigma->0) = -1483.17705690
d Force = 0.5902079E+00[-0.217E+01, 0.335E+01] d Energy = 0.6633792E+00-0.732E-01
d Force =-0.3950659E+03[-0.407E+03,-0.383E+03] d Ewald =-0.3952751E+03 0.209E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.663379 1 .order -0.590208 -3.349259 2.168843
(g-gl).g = 0.414E+01 g.g = 0.445E+01 gl.gl = 0.521E+01
g(Force) = 0.445E+01 g(Stress)= 0.000E+00 ortho =-0.315E-02
gamma = 0.79508
trial = 0.75299
opt step = 0.47107 (harmonic = 0.45703) maximal distance =0.04100301
next E = -1483.574628 (d E = -1.06555)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) :-0.3976479E-01 (-0.1241097E+02)
number of electron 962.0000284 magnetization
augmentation part -3.1462928 magnetization
free energy = -0.148321221314E+04 energy without entropy= -0.148322585641E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 2864
total energy-change (2. order) :-0.3960476E+00 (-0.4537917E+00)
number of electron 962.0000279 magnetization
augmentation part -3.1788246 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8326
0.8326
free energy = -0.148360826073E+04 energy without entropy= -0.148362181058E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 3104
total energy-change (2. order) : 0.2269898E-01 (-0.1345007E-01)
number of electron 962.0000278 magnetization
augmentation part -3.1645077 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2146
1.2146 1.2146
free energy = -0.148358556175E+04 energy without entropy= -0.148359911866E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 4) ---------------------------------------
eigenvalue-minimisations : 3112
total energy-change (2. order) : 0.1199875E-01 (-0.4405235E-02)
number of electron 962.0000278 magnetization
augmentation part -3.1797391 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3136
2.0326 0.9541 0.9541
free energy = -0.148357356300E+04 energy without entropy= -0.148358720896E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 5) ---------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) :-0.5874475E-03 (-0.2174027E-02)
number of electron 962.0000278 magnetization
augmentation part -3.1949935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2646
2.2167 0.8969 0.9724 0.9724
free energy = -0.148357415045E+04 energy without entropy= -0.148358782468E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 6) ---------------------------------------
eigenvalue-minimisations : 3040
total energy-change (2. order) :-0.1386296E-03 (-0.6966961E-03)
number of electron 962.0000278 magnetization
augmentation part -3.1903361 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2804
2.3343 0.9940 0.9940 1.0398 1.0398
free energy = -0.148357428907E+04 energy without entropy= -0.148358796986E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 7) ---------------------------------------
eigenvalue-minimisations : 2792
total energy-change (2. order) :-0.4808141E-04 (-0.7796524E-04)
number of electron 962.0000278 magnetization
augmentation part -3.1885687 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3404
2.4545 1.3697 1.3697 0.8761 0.9860 0.9860
free energy = -0.148357433716E+04 energy without entropy= -0.148358802241E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 8) ---------------------------------------
eigenvalue-minimisations : 2832
total energy-change (2. order) :-0.1873885E-03 (-0.3621631E-04)
number of electron 962.0000278 magnetization
augmentation part -3.1873125 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3005
2.5480 1.4459 1.4459 0.9212 0.9212 0.9107 0.9107
free energy = -0.148357452454E+04 energy without entropy= -0.148358821249E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 9) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) :-0.1107728E-03 (-0.9920023E-05)
number of electron 962.0000278 magnetization
augmentation part -3.1872402 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2973
2.5098 1.7606 1.0053 1.0053 1.1181 1.1181 1.0091 0.8519
free energy = -0.148357463532E+04 energy without entropy= -0.148358832749E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 10) ---------------------------------------
eigenvalue-minimisations : 2872
total energy-change (2. order) :-0.1347263E-03 (-0.1057497E-04)
number of electron 962.0000278 magnetization
augmentation part -3.1878248 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
2.6135 1.8059 1.1271 1.1271 0.9816 1.0185 1.0185 0.8993 0.8993
free energy = -0.148357477004E+04 energy without entropy= -0.148358846476E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 11) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.8024237E-04 (-0.8535880E-06)
number of electron 962.0000278 magnetization
augmentation part -3.1877368 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3965
2.6886 2.5539 0.9811 0.9811 1.3852 1.3852 1.1063 1.1063 0.8885 0.8885
free energy = -0.148357485029E+04 energy without entropy= -0.148358854641E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 12) ---------------------------------------
eigenvalue-minimisations : 2656
total energy-change (2. order) :-0.1457218E-03 (-0.5543829E-05)
number of electron 962.0000278 magnetization
augmentation part -3.1877351 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3397
2.9100 2.5031 1.3641 1.3641 0.9466 0.9466 1.0827 1.0827 0.8012 0.8679
0.8679
free energy = -0.148357499601E+04 energy without entropy= -0.148358869350E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 13) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.2870161E-04 (-0.1096110E-05)
number of electron 962.0000278 magnetization
augmentation part -3.1878785 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3647
3.2972 2.3971 1.5589 1.5589 0.9352 0.9352 1.0034 1.0034 1.0041 1.0041
0.8396 0.8396
free energy = -0.148357502471E+04 energy without entropy= -0.148358872245E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 14) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2420293E-04 (-0.5437287E-06)
number of electron 962.0000278 magnetization
augmentation part -3.1878018 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3794
3.7697 2.5436 1.4648 1.4648 1.0562 1.0562 1.0028 1.0028 0.9769 0.9769
0.9186 0.9186 0.7800
free energy = -0.148357504891E+04 energy without entropy= -0.148358874667E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 15) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2977195E-04 (-0.5692613E-06)
number of electron 962.0000278 magnetization
augmentation part -3.1878115 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4275
4.2363 2.5783 1.5426 1.5426 1.0208 1.0208 1.0169 1.0169 1.1510 1.1510
1.0064 1.0064 0.8478 0.8478
free energy = -0.148357507868E+04 energy without entropy= -0.148358877677E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 16) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2543268E-04 (-0.6152322E-06)
number of electron 962.0000278 magnetization
augmentation part -3.1879175 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4489
4.6307 2.4709 1.8535 1.8535 1.1130 1.1130 0.9639 0.9639 1.0089 1.0089
1.1883 0.9721 0.9721 0.9214 0.6989
free energy = -0.148357510412E+04 energy without entropy= -0.148358880211E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 17) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1315031E-04 (-0.1617241E-06)
number of electron 962.0000278 magnetization
augmentation part -3.1879203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4963
5.5250 2.5275 2.1360 1.4641 1.4641 1.1372 1.1372 0.9145 0.9145 1.0041
1.0041 1.0554 1.0554 0.9234 0.9234 0.7548
free energy = -0.148357511727E+04 energy without entropy= -0.148358881501E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 18) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.6753668E-05 (-0.1587714E-06)
number of electron 962.0000278 magnetization
augmentation part -3.1879203 magnetization
free energy = -0.148357512402E+04 energy without entropy= -0.148358882172E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
1 -87.7721 2 -87.7746 3 -87.7718 4 -87.7702 5 -87.7729
6 -87.8260 7 -87.7515 8 -87.8236 9 -87.6359 10 -87.6497
11 -87.6339 12 -87.6381 13 -87.7990 14 -87.7734 15 -87.7924
16 -87.7716 17 -87.7730 18 -87.7763 19 -87.7708 20 -87.7760
21 -87.7457 22 -87.8320 23 -87.7086 24 -87.8295 25 -87.6377
26 -87.6460 27 -87.6342 28 -87.6454 29 -87.7959 30 -87.7739
31 -87.7893 32 -87.7725 33 -87.7717 34 -87.7739 35 -87.7704
36 -87.7751 37 -87.7392 38 -87.8295 39 -87.7149 40 -87.8282
41 -87.6366 42 -87.6139 43 -87.6328 44 -87.6152 45 -87.7823
46 -87.7728 47 -87.7806 48 -87.7726 49 -87.7729 50 -87.7760
51 -87.7712 52 -87.7751 53 -87.7805 54 -87.8269 55 -87.7565
56 -87.8252 57 -87.6364 58 -87.6514 59 -87.6341 60 -87.6401
61 -87.7997 62 -87.7737 63 -87.7908 64 -87.7724 65 -87.7679
66 -87.7685 67 -87.7673 68 -87.7751 69 -87.6658 70 -87.8311
71 -87.6184 72 -87.8305 73 -87.6361 74 -87.6145 75 -87.6345
76 -87.6448 77 -87.7802 78 -87.7712 79 -87.7786 80 -87.7720
81 -87.7721 82 -87.7742 83 -87.7719 84 -87.7702 85 -87.7507
86 -87.8301 87 -87.7250 88 -87.8316 89 -87.6369 90 -87.6201
91 -87.6336 92 -87.5792 93 -87.7841 94 -87.7731 95 -87.7875
96 -87.7714 97 -87.7732 98 -87.7771 99 -87.7715 100 -87.7719
101 -87.7757 102 -87.8273 103 -87.7481 104 -87.8241 105 -87.6366
106 -87.6512 107 -87.6342 108 -87.6374 109 -87.8013 110 -87.7739
111 -87.7926 112 -87.7718 113 -87.7661 114 -87.7662 115 -87.7693
116 -87.7758 117 -87.5925 118 -87.8326 119 -87.6608 120 -87.8304
121 -87.6362 122 -87.5996 123 -87.6349 124 -87.6441 125 -87.7722
126 -87.7706 127 -87.7822 128 -87.7723 129 -87.7717 130 -87.7737
131 -87.7709 132 -87.7724 133 -87.7460 134 -87.8325 135 -87.7168
136 -87.8315 137 -87.6377 138 -87.6246 139 -87.6330 140 -87.6067
141 -87.7864 142 -87.7731 143 -87.7828 144 -87.7723 145 -87.8112
146 -87.7255 147 -74.7914 148 -74.8440 149 -74.6822 150 -74.8493
151 -74.7825 152 -74.8535 153 -74.6758 154 -74.8582 155 -74.7348
156 -74.8448 157 -74.6236 158 -74.8594 159 -74.8121 160 -74.8456
161 -74.6855 162 -74.8520 163 -74.7418 164 -74.8527 165 -74.5434
166 -74.8599 167 -74.7572 168 -74.8463 169 -74.6482 170 -74.8672
171 -74.7992 172 -74.8458 173 -74.6840 174 -74.8501 175 -74.4888
176 -74.8564 177 -74.5579 178 -74.8592 179 -74.7630 180 -74.8504
181 -74.6338 182 -74.8660 183 -73.9778 184 -73.7380 185 -73.9989
186 -74.0728 187 -74.1443 188 -73.8118 189 -38.7569 190 -38.8733
191 -38.5920 192 -38.8743 193 -38.7161 194 -38.8851 195 -38.6073
196 -38.8854 197 -38.7100 198 -38.8738 199 -38.5380 200 -38.8891
201 -38.7739 202 -38.8760 203 -38.6252 204 -38.8777 205 -38.7795
206 -38.8868 207 -38.6879 208 -38.8875 209 -38.7130 210 -38.8781
211 -38.5693 212 -38.9008 213 -38.7594 214 -38.8749 215 -38.6085
216 -38.8739 217 -38.5722 218 -38.8918 219 -38.3102 220 -38.8854
221 -38.7279 222 -38.8817 223 -38.6193 224 -38.8943 225 -35.7625
226 -35.9059 227 -35.9525 228 -35.8378 229 -36.1405 230 -35.7291
231 -35.8798 232 -35.9418 233 -35.7505 234 -35.6307 235 -35.3559
236 -35.2642 237 -35.2703 238 -35.1474 239 -35.3373 240 -35.3864
241 -35.2217 242 -35.4809 243 -35.4868 244 -35.2562 245 -35.7643
246 -35.8606 247 -35.7019 248 -35.5191 249 -35.8951 250 -35.6623
251 -35.8552 252 -35.7966 253 -35.6438 254 -35.6245 255 -35.7192
256 -35.6352 257 -35.6157 258 -35.3639 259 -52.0558 260 -51.8394
261 -53.7059 262 -52.2954 263 -53.5133 264 -52.3088 265 -53.2291
266 -51.8045 267 -53.2460 268 -51.8693 269 -53.5324 270 -52.0223
271 -53.5003 272 -52.2631
E-fermi : 1.6453 XC(G=0): -6.7019 alpha+bet : -7.1565
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.5287 2.00000
2 -19.4908 2.00000
3 -19.4804 2.00000
4 -19.3203 2.00000
5 -19.3105 2.00000
6 -19.2823 2.00000
7 -19.2805 2.00000
8 -19.2731 2.00000
9 -19.2651 2.00000
10 -19.2466 2.00000
11 -19.2416 2.00000
12 -19.2124 2.00000
13 -19.1771 2.00000
14 -19.1768 2.00000
15 -19.1602 2.00000
16 -19.1600 2.00000
17 -19.1549 2.00000
18 -19.1547 2.00000
19 -19.0533 2.00000
20 -19.0467 2.00000
21 -19.0462 2.00000
22 -19.0431 2.00000
23 -19.0427 2.00000
24 -19.0246 2.00000
25 -19.0244 2.00000
26 -19.0210 2.00000
27 -19.0173 2.00000
28 -18.9796 2.00000
29 -18.9466 2.00000
30 -18.8938 2.00000
31 -18.8866 2.00000
32 -18.8572 2.00000
33 -18.8538 2.00000
34 -18.8427 2.00000
35 -18.8201 2.00000
36 -18.7122 2.00000
37 -18.6723 2.00000
38 -18.6203 2.00000
39 -18.4473 2.00000
40 -18.3891 2.00000
41 -18.3388 2.00000
42 -18.2457 2.00000
43 -12.8863 2.00000
44 -12.8160 2.00000
45 -12.4784 2.00000
46 -12.4346 2.00000
47 -12.3566 2.00000
48 -12.0541 2.00000
49 -11.9342 2.00000
50 -10.2930 2.00000
51 -9.8823 2.00000
52 -9.8258 2.00000
53 -9.8252 2.00000
54 -9.5919 2.00000
55 -9.4531 2.00000
56 -9.4455 2.00000
57 -9.4374 2.00000
58 -9.4239 2.00000
59 -9.3722 2.00000
60 -9.3656 2.00000
61 -9.3642 2.00000
62 -9.1624 2.00000
63 -9.0564 2.00000
64 -9.0552 2.00000
65 -8.9878 2.00000
66 -8.9874 2.00000
67 -8.9571 2.00000
68 -8.9569 2.00000
69 -8.9563 2.00000
70 -8.9558 2.00000
71 -8.8374 2.00000
72 -8.8252 2.00000
73 -8.6302 2.00000
74 -8.6281 2.00000
75 -8.6277 2.00000
76 -8.6268 2.00000
77 -8.6061 2.00000
78 -8.6020 2.00000
79 -8.5987 2.00000
80 -8.5981 2.00000
81 -8.5648 2.00000
82 -8.5055 2.00000
83 -8.4551 2.00000
84 -8.4545 2.00000
85 -8.3199 2.00000
86 -8.3171 2.00000
87 -8.3167 2.00000
88 -8.3145 2.00000
89 -8.2488 2.00000
90 -8.2468 2.00000
91 -8.1351 2.00000
92 -8.1323 2.00000
93 -8.1317 2.00000
94 -8.0789 2.00000
95 -8.0755 2.00000
96 -8.0457 2.00000
97 -8.0408 2.00000
98 -7.9674 2.00000
99 -7.9643 2.00000
100 -7.9617 2.00000
101 -7.9599 2.00000
102 -7.8441 2.00000
103 -7.8437 2.00000
104 -7.8430 2.00000
105 -7.8412 2.00000
106 -7.7402 2.00000
107 -7.7378 2.00000
108 -7.7321 2.00000
109 -7.7275 2.00000
110 -7.5633 2.00000
111 -7.5632 2.00000
112 -7.5082 2.00000
113 -7.5002 2.00000
114 -7.4991 2.00000
115 -7.4963 2.00000
116 -7.4870 2.00000
117 -7.4488 2.00000
118 -7.4446 2.00000
119 -7.3727 2.00000
120 -7.3687 2.00000
121 -7.3658 2.00000
122 -7.3650 2.00000
123 -7.2460 2.00000
124 -7.2070 2.00000
125 -7.1947 2.00000
126 -7.1364 2.00000
127 -7.1341 2.00000
128 -7.1175 2.00000
129 -7.1163 2.00000
130 -7.1162 2.00000
131 -7.1137 2.00000
132 -7.0002 2.00000
133 -6.9953 2.00000
134 -6.9320 2.00000
135 -6.8631 2.00000
136 -6.8482 2.00000
137 -6.8410 2.00000
138 -6.8264 2.00000
139 -6.8213 2.00000
140 -6.8200 2.00000
141 -6.7983 2.00000
142 -6.7855 2.00000
143 -6.7683 2.00000
144 -6.5686 2.00000
145 -6.5011 2.00000
146 -6.4764 2.00000
147 -6.4442 2.00000
148 -6.4422 2.00000
149 -6.1738 2.00000
150 -6.1627 2.00000
151 -6.1560 2.00000
152 -6.0789 2.00000
153 -6.0034 2.00000
154 -5.9995 2.00000
155 -5.9900 2.00000
156 -5.9867 2.00000
157 -5.9816 2.00000
158 -5.9748 2.00000
159 -5.9670 2.00000
160 -5.8925 2.00000
161 -5.8591 2.00000
162 -5.8583 2.00000
163 -5.8574 2.00000
164 -5.8459 2.00000
165 -5.8344 2.00000
166 -5.8273 2.00000
167 -5.8103 2.00000
168 -5.7396 2.00000
169 -5.7193 2.00000
170 -5.6097 2.00000
171 -5.6080 2.00000
172 -5.6038 2.00000
173 -5.5880 2.00000
174 -5.4661 2.00000
175 -5.4417 2.00000
176 -5.4314 2.00000
177 -5.3395 2.00000
178 -5.3125 2.00000
179 -5.2457 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
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Hartree 47731.65207-32479.43706 44050.44109 296.63407 640.29529 200.48043
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-----------------------------------------------------------------------------------------------
-.105E+03 -.286E+01 0.867E+02 -.156E-11 -.222E-11 -.148E-11 0.105E+03 0.280E+01 -.866E+02 -.435E-02 -.123E-01 -.232E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.60079 10.26713 2.41792 0.005883 -0.014024 0.070358
10.60079 12.20059 1.05075 0.003013 0.024253 -0.083153
0.93346 10.26713 3.78509 -0.010523 -0.013289 -0.061557
0.93346 12.20059 16.08959 -0.007714 0.032217 0.080902
10.59286 18.04945 2.43574 -0.082032 -0.334250 0.560848
10.62807 4.41639 1.02538 0.051010 0.267884 -0.279847
0.91995 18.04431 3.75972 0.031142 -0.362596 -0.548085
0.96097 4.41898 16.11396 0.045130 0.258061 0.272336
10.61243 6.34042 2.41127 0.032989 0.220633 0.129328
10.59143 16.14795 1.04848 -0.037539 -0.303379 -0.237365
0.94465 6.34204 3.79110 0.029758 0.218330 -0.139149
0.92498 16.14154 16.08236 -0.052313 -0.244678 0.231625
10.60079 14.13406 2.41792 -0.005115 0.467302 -0.050103
10.60079 8.33366 1.05075 0.016903 -0.329875 0.033062
0.93346 14.13406 3.78509 -0.024033 0.421082 0.019410
0.93346 8.33366 16.08959 0.010875 -0.325602 -0.040693
10.60079 10.26713 7.88659 -0.008741 -0.014866 0.068273
10.60079 12.20059 6.51942 0.001521 0.032726 -0.079080
0.93346 10.26713 9.25376 0.003174 -0.016608 -0.067148
0.93346 12.20059 5.15225 0.004132 0.022912 0.070091
10.59026 18.04396 7.90789 -0.091531 -0.362055 0.570520
10.62711 4.41673 6.49387 0.044519 0.259574 -0.274660
0.91269 18.03327 9.23489 -0.042028 -0.393675 -0.520253
0.96023 4.41906 5.17582 0.039313 0.240204 0.280174
10.61249 6.34032 7.87960 0.033969 0.221059 0.132479
10.59203 16.14833 6.51869 -0.042016 -0.318258 -0.250670
0.94572 6.34200 9.25928 0.026378 0.219554 -0.129587
0.92491 16.14014 5.14517 -0.064924 -0.258111 0.221845
10.60079 14.13406 7.88659 -0.016567 0.461493 -0.048520
10.60079 8.33366 6.51942 0.014283 -0.326680 0.034555
0.93346 14.13406 9.25376 -0.014443 0.435031 0.026912
0.93346 8.33366 5.15225 0.018912 -0.322144 -0.039890
10.60079 10.26713 13.35526 0.005282 -0.016132 0.061581
10.60079 12.20059 11.98809 -0.006874 0.032782 -0.067648
0.93346 10.26713 14.72243 0.007171 -0.014429 -0.055935
0.93346 12.20059 10.62092 0.001943 0.026388 0.070959
10.59151 18.04818 13.37388 -0.077143 -0.310261 0.550475
10.62831 4.41666 11.96256 0.037306 0.272519 -0.286478
0.91911 18.04531 14.69523 0.021083 -0.377049 -0.552496
0.96094 4.41892 10.64474 0.045926 0.250666 0.281026
10.61435 6.34076 13.34892 0.033747 0.221979 0.127350
10.59020 16.14461 11.98868 -0.048265 -0.312262 -0.208197
0.94674 6.34197 14.72835 0.033199 0.223315 -0.134910
0.92266 16.14022 10.61999 -0.075756 -0.295516 0.287636
10.60079 14.13406 13.35526 -0.007858 0.458779 -0.035279
10.60079 8.33366 11.98809 0.010483 -0.333355 0.035122
0.93346 14.13406 14.72243 -0.002922 0.409761 0.034484
0.93346 8.33366 10.62092 0.015099 -0.320290 -0.040921
2.86693 10.26713 2.41792 0.007638 -0.014329 0.070660
2.86693 12.20059 1.05075 -0.001069 0.025503 -0.083933
4.80039 10.26713 3.78509 -0.010184 -0.013408 -0.061438
4.80039 12.20059 16.08959 -0.006251 0.030968 0.081244
2.85955 18.04979 2.43612 -0.081120 -0.333150 0.560496
2.89413 4.41637 1.02541 0.050660 0.266338 -0.279106
4.78781 18.04570 3.76123 0.029975 -0.376942 -0.552678
4.82781 4.41898 16.11402 0.045480 0.254151 0.271136
2.87859 6.34042 2.41131 0.033198 0.220699 0.129468
2.85734 16.14799 1.04849 -0.041153 -0.300031 -0.234145
4.81163 6.34202 3.79111 0.030287 0.216482 -0.140656
4.79176 16.14158 16.08297 -0.056655 -0.249518 0.236732
2.86693 14.13406 2.41792 -0.003922 0.468228 -0.048422
2.86693 8.33366 1.05075 0.016662 -0.330095 0.032871
4.80039 14.13406 3.78509 -0.023192 0.428665 0.019120
4.80039 8.33366 16.08959 0.010934 -0.325458 -0.039505
2.86693 10.26713 7.88659 -0.007714 -0.016785 0.058335
2.86693 12.20059 6.51942 -0.000518 0.023295 -0.058518
4.80039 10.26713 9.25376 0.002582 -0.018174 -0.062891
4.80039 12.20059 5.15225 0.003358 0.023548 0.071134
2.85387 17.98680 7.92523 -0.090250 -0.433265 0.580896
2.89321 4.41689 6.49381 0.044134 0.258429 -0.273281
4.77383 18.02091 9.24746 -0.031781 -0.455748 -0.486809
4.82715 4.41891 5.17582 0.038089 0.238117 0.278771
2.87868 6.34033 7.87942 0.034159 0.220801 0.131602
2.85684 16.13191 6.51267 -0.046723 -0.383451 -0.252114
4.81262 6.34168 9.25926 0.025888 0.219128 -0.128807
4.79371 16.14015 5.14671 -0.054151 -0.264717 0.205811
2.86693 14.13406 7.88659 -0.013935 0.392680 -0.062436
2.86693 8.33366 6.51942 0.014582 -0.326880 0.038905
4.80039 14.13406 9.25376 -0.013453 0.404966 0.030696
4.80039 8.33366 5.15225 0.018382 -0.322091 -0.039349
2.86693 10.26713 13.35526 0.003633 -0.015916 0.062404
2.86693 12.20059 11.98809 -0.003921 0.032598 -0.069134
4.80039 10.26713 14.72243 0.007601 -0.014936 -0.057341
4.80039 12.20059 10.62092 0.000809 0.024453 0.061424
2.85796 18.04954 13.37242 -0.077220 -0.311811 0.549938
2.89430 4.41692 11.96271 0.037123 0.267543 -0.284609
4.78572 18.04405 14.69563 0.016796 -0.367921 -0.554019
4.82737 4.41836 10.64473 0.043219 0.242788 0.275300
2.88051 6.34083 13.34900 0.034028 0.222732 0.127910
2.85685 16.14475 11.98871 -0.070540 -0.309270 -0.210378
4.81365 6.34197 14.72836 0.033705 0.223641 -0.135345
4.78789 16.13226 10.62231 -0.062981 -0.314127 0.291615
2.86693 14.13406 13.35526 -0.025616 0.459284 -0.033169
2.86693 8.33366 11.98809 0.011673 -0.332948 0.034585
4.80039 14.13406 14.72243 -0.005562 0.422742 0.029070
4.80039 8.33366 10.62092 0.015742 -0.321747 -0.043308
6.73386 10.26713 2.41792 0.005671 -0.014401 0.071029
6.73386 12.20059 1.05075 0.003787 0.025191 -0.083492
8.66732 10.26713 3.78509 -0.008688 -0.013791 -0.061084
8.66732 12.20059 16.08959 -0.005792 0.031721 0.080556
6.72618 18.05003 2.43543 -0.083893 -0.337609 0.552846
6.76115 4.41626 1.02539 0.050429 0.267229 -0.279686
8.65336 18.04255 3.75935 0.027343 -0.378960 -0.560921
8.69485 4.41889 16.11395 0.045432 0.256905 0.272003
6.74549 6.34041 2.41129 0.033167 0.220313 0.129299
6.72438 16.14789 1.04877 -0.043789 -0.299930 -0.236930
8.67856 6.34202 3.79112 0.030204 0.217948 -0.138943
8.65880 16.14083 16.08303 -0.053990 -0.250686 0.236714
6.73386 14.13406 2.41792 -0.007773 0.469395 -0.046933
6.73386 8.33366 1.05075 0.017205 -0.329895 0.032631
8.66732 14.13406 3.78509 -0.012624 0.425418 0.025682
8.66732 8.33366 16.08959 0.010969 -0.325700 -0.040460
6.73386 10.26713 7.88659 -0.008599 -0.017965 0.055706
6.73386 12.20059 6.51942 0.000218 0.022759 -0.053275
8.66732 10.26713 9.25376 0.000393 -0.017423 -0.065123
8.66732 12.20059 5.15225 -0.000036 0.023147 0.069554
6.70521 17.99694 7.93994 -0.100691 -0.348857 0.582874
6.76001 4.41674 6.49389 0.044432 0.253689 -0.271342
8.65178 18.03750 9.23147 0.018109 -0.450850 -0.536421
8.69406 4.41898 5.17590 0.038783 0.239162 0.279857
6.74556 6.34019 7.87931 0.033800 0.221039 0.132361
6.72440 16.13311 6.51512 -0.053220 -0.297233 -0.186990
8.67939 6.34167 9.25931 0.025886 0.218868 -0.128977
8.65942 16.14011 5.14679 -0.040403 -0.254720 0.227693
6.73386 14.13406 7.88659 -0.016897 0.396240 -0.069001
6.73386 8.33366 6.51942 0.014481 -0.327364 0.040167
8.66732 14.13406 9.25376 -0.010568 0.426299 0.028886
8.66732 8.33366 5.15225 0.016758 -0.322093 -0.039769
6.73386 10.26713 13.35526 0.004950 -0.016392 0.061703
6.73386 12.20059 11.98809 -0.006646 0.031819 -0.067515
8.66732 10.26713 14.72243 0.006866 -0.014771 -0.056244
8.66732 12.20059 10.62092 0.002938 0.026165 0.067108
6.72560 18.04349 13.37388 -0.077655 -0.323842 0.553803
6.76104 4.41647 11.96236 0.037916 0.265692 -0.281524
8.65399 18.04278 14.69588 0.018130 -0.359540 -0.552602
8.69459 4.41815 10.64465 0.045885 0.245611 0.277809
6.74744 6.34066 13.34898 0.034355 0.221300 0.126688
6.72313 16.14492 11.98477 -0.027609 -0.319362 -0.219403
8.68066 6.34194 14.72839 0.032864 0.223389 -0.135413
8.66259 16.13986 10.61711 -0.056025 -0.268853 0.257592
6.73386 14.13406 13.35526 0.000037 0.465224 -0.049319
6.73386 8.33366 11.98809 0.010365 -0.333725 0.035008
8.66732 14.13406 14.72243 -0.004429 0.412028 0.032676
8.66732 8.33366 10.62092 0.016029 -0.321919 -0.042102
6.24271 23.02436 7.07683 -0.133296 0.085119 -0.683831
7.89755 25.10198 10.92854 -0.341388 0.553194 0.055727
10.55914 19.71296 2.05541 0.272654 -0.216540 -0.381259
10.60286 2.85612 1.64949 0.209708 -0.294505 0.358794
0.82244 19.69090 4.16377 0.354054 -0.080355 0.396207
0.92933 2.85838 15.49108 0.201442 -0.288883 -0.362902
10.55186 19.70628 7.52847 0.272072 -0.214968 -0.351349
10.60250 2.85526 7.11775 0.209219 -0.285567 0.352411
0.82766 19.68594 9.62344 0.503424 -0.185008 0.436728
0.92905 2.85705 4.55502 0.198113 -0.286604 -0.365154
10.55887 19.70946 12.99193 0.318769 -0.252028 -0.422439
10.60246 2.85562 12.58556 0.207337 -0.288704 0.351753
0.82254 19.68866 15.09965 0.393847 -0.101960 0.434882
0.92897 2.85746 10.02253 0.196317 -0.282710 -0.364176
2.82364 19.71486 2.05508 0.254943 -0.208002 -0.360673
2.86899 2.85585 1.64938 0.209238 -0.291937 0.357862
4.68915 19.69429 4.15694 0.369001 -0.079371 0.403771
4.79633 2.85807 15.49083 0.201445 -0.283636 -0.361239
2.78627 19.62592 7.51473 0.163512 -0.232923 -0.526321
2.86868 2.85543 7.11785 0.210409 -0.285385 0.352218
4.66121 19.64843 9.67354 0.654799 -0.361472 0.872643
4.79593 2.85649 4.55535 0.197113 -0.281875 -0.363722
2.82311 19.71295 12.99160 0.278828 -0.222488 -0.378052
2.86844 2.85549 12.58558 0.207846 -0.283223 0.350495
4.69023 19.68995 15.09802 0.398947 -0.114411 0.422824
4.79573 2.85530 10.02344 0.197598 -0.266750 -0.357554
6.69062 19.71398 2.05310 0.242523 -0.206948 -0.365582
6.73590 2.85573 1.64931 0.209438 -0.291644 0.357992
8.55669 19.68919 4.15752 0.387603 -0.090536 0.407227
8.66325 2.85824 15.49084 0.200818 -0.286873 -0.362742
6.66689 19.62928 7.56324 0.871577 -0.598188 -0.815987
6.73572 2.85475 7.11815 0.209243 -0.277936 0.349918
8.55063 19.67828 9.62792 0.228791 0.013215 0.292520
8.66285 2.85675 4.55534 0.197921 -0.284939 -0.364067
6.68620 19.70569 12.99141 0.255051 -0.223254 -0.375425
6.73537 2.85431 12.58485 0.207450 -0.277695 0.347181
8.55622 19.68645 15.10174 0.502511 -0.182361 0.537284
8.66275 2.85555 10.02288 0.195456 -0.272010 -0.359380
9.28674 26.06297 10.82868 -0.189960 -0.125850 -0.007058
8.12202 24.03786 12.17495 -0.075118 -0.038940 0.050477
6.47451 25.94620 11.35365 0.051888 -0.222791 -0.038603
6.27653 23.76272 5.54429 0.022615 0.013917 0.155627
4.89221 22.03452 7.27685 0.190360 0.308468 -0.010295
7.60996 22.11198 7.11506 0.203610 -0.043002 -0.040073
9.81340 20.08254 2.57153 -0.257532 0.248599 -0.044678
11.46241 2.38410 1.59100 -0.298804 0.192309 0.151017
0.11820 20.03770 3.57008 -0.202827 0.257493 0.047211
1.79646 2.39722 15.49108 -0.296987 0.193086 -0.136093
9.80837 20.07053 8.05464 -0.255271 0.213740 -0.028629
11.46332 2.38549 7.05993 -0.297726 0.194670 0.150961
0.11487 20.03805 9.04869 -0.278135 0.280341 -0.007920
1.79731 2.39802 4.55323 -0.296332 0.195364 -0.136584
9.81874 20.08960 13.50557 -0.288760 0.275972 -0.020322
11.46247 2.38426 12.52992 -0.296110 0.190843 0.153628
0.11919 20.04148 14.51082 -0.237127 0.286291 0.027935
1.79701 2.39835 10.02297 -0.290072 0.189151 -0.135376
2.07646 20.08120 2.57251 -0.244212 0.237560 -0.057345
3.72882 2.38436 1.59111 -0.297470 0.191974 0.151174
3.98152 20.03156 3.56317 -0.230841 0.256530 -0.002690
5.66386 2.39768 15.49156 -0.295238 0.192272 -0.135575
2.06970 19.99886 8.07181 -0.296034 0.105843 0.002833
3.72956 2.38587 7.05950 -0.298255 0.194704 0.150205
4.01311 20.02794 9.06158 -0.513017 0.510492 -0.290445
5.66452 2.39816 4.55293 -0.294577 0.194098 -0.137149
2.08022 20.08407 13.51083 -0.259234 0.254629 -0.039469
3.72901 2.38516 12.53027 -0.296250 0.190861 0.153598
3.98378 20.03946 14.51100 -0.240363 0.278690 0.027269
5.66596 2.40053 10.02268 -0.285393 0.185734 -0.136633
5.94541 20.07968 2.57429 -0.235374 0.238774 -0.048548
7.59570 2.38416 1.59110 -0.297745 0.191493 0.151205
7.84948 20.03622 3.56941 -0.235278 0.265295 0.020025
9.53043 2.39716 15.49128 -0.296214 0.192106 -0.136023
5.93293 20.09737 7.97565 -0.778043 0.580143 0.042358
7.59719 2.38647 7.05903 -0.294455 0.193043 0.149341
7.85770 20.03447 9.01680 -0.111084 0.204229 0.097631
9.53125 2.39796 4.55302 -0.295980 0.194902 -0.137060
5.94288 20.07290 13.51412 -0.238637 0.235934 -0.042206
7.59690 2.38569 12.53039 -0.292079 0.189087 0.154592
7.85305 20.03696 14.51859 -0.352711 0.342611 -0.061667
9.53200 2.39880 10.02322 -0.285522 0.184945 -0.135298
10.52933 27.63988 10.21721 -0.020677 -0.370326 0.056066
9.54871 26.86582 8.91282 0.325783 -0.109776 -0.249381
8.28388 29.05286 9.52371 0.604446 0.044708 -0.034020
8.30904 28.39607 11.21408 0.021091 0.119412 -0.180231
7.60010 27.49445 9.83812 -0.203667 0.440381 -0.087489
6.58649 27.97393 11.26841 -0.088877 -0.064965 -0.297455
5.94237 27.18249 9.77126 -0.035182 0.049609 0.000668
4.60152 28.68786 10.82000 -0.349282 0.404190 -0.169820
4.57511 27.91932 12.37627 -0.336473 -0.234423 0.419112
3.70563 27.16418 10.94446 -0.079818 -0.138164 0.262140
7.40534 22.34123 13.16057 0.258413 0.160251 -0.015909
6.45962 23.83631 13.38514 -0.119572 0.013778 0.085303
5.15477 22.31022 11.85469 0.131548 -0.060435 0.209578
6.59581 22.11978 10.81868 -0.149903 -0.041730 0.137030
5.78346 23.70681 10.98069 -0.265993 -0.130552 -0.029600
9.65327 21.86333 6.85605 -0.123361 -0.030226 0.064228
8.71520 21.93872 5.36974 -0.010719 0.125396 -0.109012
9.92092 24.16458 5.65465 0.077995 -0.115673 -0.085537
9.31595 24.25478 7.32902 0.242574 0.041657 -0.229158
8.17172 24.36953 5.96674 0.278937 0.315217 -0.152664
2.91014 21.63045 7.70794 0.198665 0.106106 0.190209
3.42711 23.30766 8.05998 -0.118146 0.188195 0.299815
2.05122 23.34880 5.85568 -0.324375 -0.350323 0.443916
3.23763 22.13013 5.23729 -0.232724 0.165045 0.226963
3.72880 23.74791 5.82594 -0.511863 0.117997 -0.312645
4.72071 22.94094 4.51194 0.005246 0.381674 0.069603
4.58180 24.72505 4.92128 -0.088227 -0.095171 -0.121137
4.49144 24.19060 2.71563 -0.082449 0.100821 -0.359415
6.07044 23.43869 2.61505 0.408995 0.085869 -0.200527
5.89018 25.24461 2.92005 0.351783 -0.061729 -0.054351
6.25979 25.24724 8.14958 -0.041889 0.391322 -0.099471
5.51630 24.04321 9.16838 -0.190390 0.048316 0.128360
8.54308 24.37703 8.73014 0.081128 0.199999 -0.215978
7.89258 23.06788 9.60233 -0.081400 -0.067190 0.003691
6.38755 24.23308 8.53247 -0.387457 -0.152837 -0.652561
7.67355 24.10627 9.32545 0.488928 0.428486 0.654909
9.54807 27.20590 9.95491 0.176210 -0.373940 0.449075
8.40045 28.15170 10.14561 0.493527 0.031713 -0.348835
5.94197 27.18131 10.87459 -0.450277 0.163436 0.490979
4.58304 27.71272 11.30841 0.130592 -0.690791 -0.147803
7.00341 23.22957 12.64794 0.071894 0.110307 -0.160779
6.08111 22.79761 11.51456 -0.005195 0.009620 0.168524
8.82281 22.39273 6.36479 -0.226065 0.051291 0.136502
9.09171 23.88964 6.31959 0.088195 -0.128549 -0.096550
3.49128 22.47922 7.34944 0.382294 -0.356479 0.148946
3.05347 22.92153 5.98538 -0.210919 0.103948 0.306869
5.23678 23.90980 4.57222 0.375473 -0.100422 -0.374083
5.51347 24.23399 3.11422 0.186838 0.014652 0.358762
-----------------------------------------------------------------------------------
total drift: -0.270398 -0.066825 0.028535
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1483.5751240213 eV
energy without entropy= -1483.5888217203 energy(sigma->0) = -1483.57968992
d Force = 0.4062937E+00[ 0.559E-03, 0.812E+00] d Energy = 0.4026701E+00 0.362E-02
d Force = 0.1508682E+03[ 0.149E+03, 0.153E+03] d Ewald = 0.1508808E+03-0.126E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) :-0.7094257E-01 (-0.3251386E+02)
number of electron 962.0000131 magnetization
augmentation part -3.1345008 magnetization
free energy = -0.148364605984E+04 energy without entropy= -0.148366026866E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 2840
total energy-change (2. order) :-0.9476031E+00 (-0.1074056E+01)
number of electron 962.0000133 magnetization
augmentation part -3.2039666 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7722
0.7722
free energy = -0.148459366297E+04 energy without entropy= -0.148460802573E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 3104
total energy-change (2. order) : 0.4694369E-01 (-0.1983624E-01)
number of electron 962.0000133 magnetization
augmentation part -3.1988761 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3579
1.1659 1.5499
free energy = -0.148454671927E+04 energy without entropy= -0.148456109195E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 2928
total energy-change (2. order) : 0.2247183E-01 (-0.1944453E-01)
number of electron 962.0000133 magnetization
augmentation part -3.2666953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2557
1.9472 1.0225 0.7975
free energy = -0.148452424744E+04 energy without entropy= -0.148453863233E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 5) ---------------------------------------
eigenvalue-minimisations : 2912
total energy-change (2. order) :-0.3353603E-02 (-0.5950091E-02)
number of electron 962.0000133 magnetization
augmentation part -3.2675018 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2747
2.2335 1.0027 1.0027 0.8600
free energy = -0.148452760104E+04 energy without entropy= -0.148454197888E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 6) ---------------------------------------
eigenvalue-minimisations : 2872
total energy-change (2. order) : 0.5440649E-03 (-0.1878681E-02)
number of electron 962.0000133 magnetization
augmentation part -3.2332643 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2426
2.2628 0.9966 0.9966 0.9785 0.9785
free energy = -0.148452705698E+04 energy without entropy= -0.148454142326E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 7) ---------------------------------------
eigenvalue-minimisations : 2968
total energy-change (2. order) : 0.1437277E-03 (-0.1971217E-03)
number of electron 962.0000133 magnetization
augmentation part -3.2353679 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3001
2.4819 1.2765 1.2765 0.8130 0.9765 0.9765
free energy = -0.148452691325E+04 energy without entropy= -0.148454127897E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 8) ---------------------------------------
eigenvalue-minimisations : 2984
total energy-change (2. order) : 0.6234331E-04 (-0.7872885E-04)
number of electron 962.0000133 magnetization
augmentation part -3.2379795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2774
2.5129 1.4063 1.4063 0.9359 0.9359 0.8723 0.8723
free energy = -0.148452685091E+04 energy without entropy= -0.148454121876E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 9) ---------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) : 0.7327180E-06 (-0.1515592E-04)
number of electron 962.0000133 magnetization
augmentation part -3.2383047 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2599
2.5380 1.3924 1.3924 0.9237 0.9237 1.0488 1.0488 0.8112
free energy = -0.148452685017E+04 energy without entropy= -0.148454121837E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 10) ---------------------------------------
eigenvalue-minimisations : 2696
total energy-change (2. order) :-0.3010820E-05 (-0.7455675E-05)
number of electron 962.0000133 magnetization
augmentation part -3.2383047 magnetization
free energy = -0.148452685318E+04 energy without entropy= -0.148454122174E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
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E-fermi : 1.5835 XC(G=0): -6.7116 alpha+bet : -7.1565
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
18.944 26.433 -0.000 -0.000 0.000 -0.000 -0.001 0.000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 441.19772 441.19772 441.19772
Ewald 36946.75319-44950.01066 31627.97008 -582.27204 419.53742 128.03177
Hartree 47874.41913-32823.53480 44408.50325 294.29917 653.11891 182.58596
E(xc) -3544.23326 -3542.30737 -3549.83789 -4.01777 -0.92158 -0.41464
Local -96637.30981 66034.10255-88234.34643 -16.86730 -1111.81244 -329.91332
n-local 4331.06552 4351.26580 4257.19610 -19.54479 -2.65687 -1.49880
augment -575.26633 -568.07732 -539.76618 19.78280 2.11302 1.16494
Kinetic 11171.22455 10979.05525 11589.43739 319.09212 36.06270 16.15712
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 7.8507065 -78.3088241 0.3540392 10.4721709 -4.5588484 -3.8869781
in kB 2.1691462 -21.6366885 0.0978208 2.8934555 -1.2596075 -1.0739701
external PRESSURE = -6.4565738 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5798.70
direct lattice vectors reciprocal lattice vectors
11.600790000 0.000000000 0.000000000 0.086201026 0.000000000 0.000000000
0.000000000 30.467720000 0.000000000 0.000000000 0.032821622 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
11.600790000 30.467720000 16.406010000 0.086201026 0.032821622 0.060953273
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.563E+02 -.470E+02 -.282E+02 -.591E+02 0.427E+02 0.301E+02 0.297E+01 0.454E+01 -.195E+01 0.319E-03 0.696E-03 -.160E-02
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0.718E+02 -.937E+02 0.247E+02 -.775E+02 0.956E+02 -.250E+02 0.518E+01 -.203E+01 0.773E+00 0.212E-02 0.931E-03 -.192E-02
0.267E+02 -.377E+02 0.616E+02 -.261E+02 0.341E+02 -.648E+02 -.856E+00 0.386E+01 0.355E+01 0.522E-03 0.220E-02 -.170E-02
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-----------------------------------------------------------------------------------------------
-.116E+03 -.757E+01 0.840E+02 0.590E-12 0.159E-11 -.909E-12 0.116E+03 0.751E+01 -.838E+02 -.105E+00 0.387E-01 -.796E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.60079 10.26713 2.41792 0.006272 -0.012281 0.061854
10.60079 12.20059 1.05075 0.002582 0.020352 -0.072556
0.93346 10.26713 3.78509 -0.009919 -0.011927 -0.055027
0.93346 12.20059 16.08959 -0.008541 0.029752 0.072612
10.58782 18.03533 2.44548 -0.006540 -0.176788 0.240111
10.63397 4.41827 1.02538 0.018906 0.283552 -0.190377
0.92027 18.03216 3.75074 -0.065579 -0.162612 -0.209811
0.96648 4.42069 16.11384 0.026063 0.288492 0.183727
10.61526 6.34826 2.41763 0.030180 0.155054 -0.016503
10.58842 16.13952 1.03842 -0.048167 -0.262312 -0.022328
0.94740 6.34992 3.78405 0.024814 0.140670 0.014536
0.92114 16.13438 16.09132 -0.033417 -0.205963 0.025009
10.60079 14.13406 2.41792 -0.006581 0.444352 -0.068336
10.60079 8.33366 1.05075 0.019284 -0.308953 0.032240
0.93346 14.13406 3.78509 -0.030381 0.399639 0.025253
0.93346 8.33366 16.08959 0.013185 -0.302597 -0.040564
10.60079 10.26713 7.88659 -0.008109 -0.013701 0.060385
10.60079 12.20059 6.51942 0.000633 0.028071 -0.068575
0.93346 10.26713 9.25376 0.004255 -0.015243 -0.060455
0.93346 12.20059 5.15225 0.003899 0.020961 0.062735
10.58419 18.02739 7.91777 -0.040834 -0.169709 0.252969
10.63246 4.41852 6.49399 0.024298 0.292171 -0.188160
0.90867 18.01725 9.22864 -0.101105 -0.211316 -0.201977
0.96532 4.42006 5.17597 0.021411 0.289128 0.191819
10.61541 6.34805 7.88606 0.024134 0.151258 -0.012381
10.58898 16.13893 6.50866 -0.052161 -0.279796 -0.034713
0.94843 6.35000 9.25272 0.031790 0.149382 0.009401
0.92036 16.13244 5.15348 -0.043947 -0.212193 0.026299
10.60079 14.13406 7.88659 -0.017936 0.436411 -0.063043
10.60079 8.33366 6.51942 0.016696 -0.305942 0.033895
0.93346 14.13406 9.25376 -0.019386 0.413928 0.040112
0.93346 8.33366 5.15225 0.021356 -0.301851 -0.040580
10.60079 10.26713 13.35526 0.005954 -0.015122 0.053114
10.60079 12.20059 11.98809 -0.007863 0.029057 -0.056629
0.93346 10.26713 14.72243 0.007897 -0.012412 -0.049223
0.93346 12.20059 10.62092 0.001617 0.022454 0.061384
10.58647 18.03488 13.38354 -0.009857 -0.186471 0.235450
10.63371 4.41895 11.96218 0.024436 0.284741 -0.192567
0.91897 18.03244 14.68555 -0.067803 -0.152667 -0.205815
0.96646 4.42035 10.64489 0.017487 0.282880 0.191882
10.61744 6.34861 13.35520 0.028625 0.159174 -0.021907
10.58655 16.13516 11.98029 -0.056207 -0.264021 0.028950
0.94983 6.35025 14.72143 0.029497 0.148763 0.015419
0.91746 16.13039 10.63225 -0.057017 -0.251882 0.059156
10.60079 14.13406 13.35526 -0.010143 0.431267 -0.043831
10.60079 8.33366 11.98809 0.013043 -0.311467 0.034010
0.93346 14.13406 14.72243 -0.006170 0.389427 0.046708
0.93346 8.33366 10.62092 0.017009 -0.298067 -0.040461
2.86693 10.26713 2.41792 0.008512 -0.012669 0.062430
2.86693 12.20059 1.05075 -0.003338 0.021552 -0.073633
4.80039 10.26713 3.78509 -0.009648 -0.012012 -0.054665
4.80039 12.20059 16.08959 -0.006823 0.028511 0.072943
2.85445 18.03594 2.44580 -0.007323 -0.194816 0.246793
2.90001 4.41820 1.02545 0.018898 0.284771 -0.191216
4.78813 18.03375 3.75221 -0.064616 -0.198940 -0.223234
4.83332 4.42058 16.11386 0.025536 0.290530 0.186463
2.88142 6.34826 2.41768 0.030408 0.155128 -0.016365
2.85419 16.13971 1.03859 -0.052539 -0.261936 -0.021393
4.81441 6.34982 3.78401 0.024733 0.140987 0.015571
4.78768 16.13424 16.09215 -0.038698 -0.209874 0.031527
2.86693 14.13406 2.41792 -0.004443 0.446565 -0.065328
2.86693 8.33366 1.05075 0.018857 -0.309204 0.031853
4.80039 14.13406 3.78509 -0.026727 0.407617 0.021958
4.80039 8.33366 16.08959 0.013391 -0.302565 -0.039272
2.86693 10.26713 7.88659 -0.007087 -0.016442 0.048443
2.86693 12.20059 6.51942 -0.001331 0.015278 -0.043529
4.80039 10.26713 9.25376 0.003539 -0.017309 -0.055192
4.80039 12.20059 5.15225 0.003151 0.021752 0.063750
2.84733 17.96357 7.93891 -0.048524 -0.226097 0.204903
2.89855 4.41858 6.49399 0.024030 0.294594 -0.188295
4.76937 18.00235 9.24400 -0.091815 -0.242826 -0.151477
4.83219 4.41982 5.17593 0.019989 0.290637 0.193619
2.88163 6.34805 7.88580 0.024456 0.150577 -0.013209
2.85343 16.11566 6.50084 -0.046188 -0.280711 -0.020195
4.81529 6.34959 9.25276 0.031325 0.148985 0.009786
4.78982 16.13216 5.15439 -0.023756 -0.218936 0.019127
2.86693 14.13406 7.88659 -0.015266 0.339645 -0.070449
2.86693 8.33366 6.51942 0.017124 -0.306155 0.038969
4.80039 14.13406 9.25376 -0.016355 0.371936 0.043593
4.80039 8.33366 5.15225 0.020705 -0.302296 -0.040374
2.86693 10.26713 13.35526 0.003679 -0.014622 0.054567
2.86693 12.20059 11.98809 -0.004313 0.028643 -0.059187
4.80039 10.26713 14.72243 0.008236 -0.013086 -0.050719
4.80039 12.20059 10.62092 -0.000881 0.019651 0.049542
2.85290 18.03601 13.38182 -0.013322 -0.170564 0.241953
2.89969 4.41906 11.96247 0.024967 0.287988 -0.194664
4.78533 18.03122 14.68606 -0.069377 -0.166855 -0.211726
4.83278 4.41946 10.64465 0.018658 0.294672 0.195456
2.88362 6.34873 13.35532 0.028942 0.159015 -0.021800
2.85187 16.13573 11.98038 -0.070460 -0.266847 0.021435
4.81676 6.35025 14.72144 0.030216 0.148728 0.015105
4.78320 16.11968 10.63578 -0.045293 -0.261424 0.063566
2.86693 14.13406 13.35526 -0.030417 0.432415 -0.041298
2.86693 8.33366 11.98809 0.014465 -0.310984 0.033094
4.80039 14.13406 14.72243 -0.009590 0.404699 0.040336
4.80039 8.33366 10.62092 0.017660 -0.299869 -0.043433
6.73386 10.26713 2.41792 0.005963 -0.012655 0.062906
6.73386 12.20059 1.05075 0.004016 0.021351 -0.073114
8.66732 10.26713 3.78509 -0.007662 -0.012435 -0.054014
8.66732 12.20059 16.08959 -0.006692 0.029143 0.071226
6.72103 18.03615 2.44462 -0.013454 -0.195526 0.241526
6.76705 4.41808 1.02541 0.018506 0.286076 -0.191689
8.65343 18.02951 3.74965 -0.068433 -0.163722 -0.218828
8.70037 4.42058 16.11382 0.026372 0.289364 0.183934
6.74833 6.34823 2.41765 0.030661 0.154860 -0.016473
6.72110 16.13960 1.03875 -0.052341 -0.260963 -0.026553
8.68134 6.34987 3.78408 0.025059 0.140342 0.014868
8.65491 16.13323 16.09226 -0.036125 -0.207988 0.023453
6.73386 14.13406 2.41792 -0.010148 0.448398 -0.063641
6.73386 8.33366 1.05075 0.019549 -0.309023 0.031668
8.66732 14.13406 3.78509 -0.013064 0.407287 0.034922
8.66732 8.33366 16.08959 0.013390 -0.302863 -0.040688
6.73386 10.26713 7.88659 -0.008333 -0.017868 0.044050
6.73386 12.20059 6.51942 -0.000875 0.015197 -0.035054
8.66732 10.26713 9.25376 0.000562 -0.015941 -0.059315
8.66732 12.20059 5.15225 -0.001306 0.021131 0.061248
6.69697 17.98059 7.95658 0.013362 -0.338865 0.206961
6.76533 4.41833 6.49412 0.024400 0.296542 -0.188526
8.65144 18.01980 9.22365 -0.114610 -0.073898 -0.181997
8.69912 4.41993 5.17607 0.019578 0.289238 0.192908
6.74849 6.34789 7.88570 0.023963 0.150263 -0.012969
6.72066 16.12045 6.50622 -0.054539 -0.205470 0.055431
8.68207 6.34954 9.25284 0.029247 0.150154 0.009127
8.65652 16.13260 5.15553 -0.043481 -0.210470 0.038164
6.73386 14.13406 7.88659 -0.018858 0.352685 -0.086488
6.73386 8.33366 6.51942 0.017089 -0.307003 0.041279
8.66732 14.13406 9.25376 -0.014469 0.405933 0.038219
8.66732 8.33366 5.15225 0.018629 -0.301979 -0.040775
6.73386 10.26713 13.35526 0.005672 -0.015377 0.053503
6.73386 12.20059 11.98809 -0.008048 0.028034 -0.057084
8.66732 10.26713 14.72243 0.007594 -0.012818 -0.048996
8.66732 12.20059 10.62092 0.003130 0.023666 0.059391
6.72061 18.02876 13.38369 -0.011879 -0.170459 0.238876
6.76642 4.41848 11.96211 0.023376 0.291615 -0.195561
8.65377 18.03039 14.68634 -0.066465 -0.185747 -0.204733
8.70006 4.41941 10.64468 0.017588 0.286924 0.193207
6.75056 6.34844 13.35521 0.029124 0.158476 -0.022373
6.72045 16.13539 11.97560 -0.033702 -0.269698 0.012368
8.68373 6.35021 14.72147 0.030407 0.147674 0.016010
8.65927 16.13123 10.62775 -0.042129 -0.232866 0.065585
6.73386 14.13406 13.35526 0.000820 0.437942 -0.059913
6.73386 8.33366 11.98809 0.012749 -0.312148 0.033734
8.66732 14.13406 14.72243 -0.007617 0.390589 0.046458
8.66732 8.33366 10.62092 0.018256 -0.299995 -0.041290
6.23112 23.02658 7.04266 0.567151 0.317675 0.249595
7.88580 25.13754 10.93199 -0.361497 -0.559468 0.097739
10.55319 19.69387 2.01665 -0.055786 -0.196842 0.003444
10.60413 2.86686 1.67556 -0.059273 -0.099630 0.302241
0.81290 19.67983 4.19754 0.539071 -0.413977 0.354204
0.92984 2.86908 15.46546 -0.097460 -0.087787 -0.293149
10.54495 19.68677 7.49265 0.042176 -0.280399 -0.000267
10.60386 2.86622 7.14339 -0.067780 -0.100174 0.307771
0.82446 19.67052 9.65727 0.430251 -0.350874 0.204314
0.92946 2.86770 4.52938 -0.099237 -0.096641 -0.298569
10.55464 19.68950 12.95120 -0.141229 -0.137754 0.044632
10.60372 2.86643 12.61117 -0.068378 -0.085477 0.295208
0.81407 19.67733 15.13466 0.505889 -0.413209 0.331565
0.92952 2.86815 9.99670 -0.099384 -0.085131 -0.293145
2.81710 19.69583 2.01726 -0.026469 -0.194542 -0.003152
2.87029 2.86663 1.67541 -0.060974 -0.099116 0.302470
4.67989 19.68278 4.19014 0.468431 -0.340550 0.293969
4.79692 2.86891 15.46525 -0.095521 -0.089944 -0.294297
2.76997 19.59939 7.46898 -0.017837 -0.317991 -0.116066
2.87014 2.86641 7.14349 -0.072592 -0.100455 0.309748
4.65655 19.62612 9.72556 -0.125137 -0.056989 -0.117151
4.79636 2.86721 4.52980 -0.100761 -0.096932 -0.298676
2.81715 19.69408 12.95304 -0.055047 -0.192839 0.008180
2.86983 2.86639 12.61113 -0.079492 -0.081849 0.297845
4.68228 19.67791 15.13239 0.489775 -0.399025 0.316724
4.79658 2.86627 9.99799 -0.104783 -0.086882 -0.294317
6.68336 19.69494 2.01484 -0.027779 -0.206077 -0.019862
6.73719 2.86652 1.67532 -0.059408 -0.100284 0.302603
8.54830 19.67748 4.19095 0.498147 -0.393985 0.294553
8.66373 2.86901 15.46520 -0.092869 -0.090735 -0.293826
6.67859 19.59667 7.50810 -0.744171 0.374877 0.173960
6.73725 2.86587 7.14374 -0.068591 -0.102785 0.309869
8.53516 19.67111 9.65557 0.808351 -0.677028 0.579207
8.66324 2.86742 4.52977 -0.098178 -0.097880 -0.297795
6.67918 19.68603 12.95298 -0.025153 -0.224655 -0.001521
6.73678 2.86530 12.61018 -0.070455 -0.088840 0.295179
8.55092 19.67200 15.14068 0.281725 -0.272929 0.164376
8.66334 2.86636 9.99726 -0.089354 -0.091358 -0.292544
9.27209 26.05439 10.82610 0.105932 0.232475 0.100998
8.11329 24.05209 12.17397 -0.003802 0.230215 -0.128086
6.46830 25.93147 11.36004 -0.511001 0.710523 -0.043469
6.29373 23.77176 5.54844 -0.504150 0.122958 -0.773232
4.90250 22.05518 7.27752 -0.183055 -0.059340 -0.139429
7.60774 22.11490 7.11058 -0.174055 0.040879 -0.048214
9.82221 20.07907 2.56017 0.079603 0.082157 -0.303276
11.45205 2.39124 1.59994 -0.007619 0.017099 0.151852
0.13824 20.03885 3.58790 -0.374973 0.344268 -0.072280
1.78605 2.40462 15.48241 0.025459 0.008258 -0.155782
9.81755 20.06409 8.04468 -0.013896 0.102384 -0.231183
11.45300 2.39289 7.06893 -0.000931 0.017340 0.151771
0.13263 20.03945 9.06534 -0.207542 0.235452 0.071613
1.78702 2.40563 4.54446 0.025272 0.009953 -0.157914
9.82709 20.08726 13.49469 0.171349 0.039411 -0.371053
11.45208 2.39140 12.53917 0.000832 0.015887 0.154468
0.13855 20.04357 14.52865 -0.330960 0.333537 -0.027519
1.78675 2.40579 10.01437 0.029889 0.006030 -0.155139
2.08533 20.07734 2.56086 0.048102 0.095482 -0.289176
3.71849 2.39155 1.60007 -0.005087 0.016324 0.152074
4.00009 20.03234 3.57781 -0.323933 0.297157 -0.055905
5.65353 2.40513 15.48296 0.025342 0.008636 -0.155113
2.07785 19.97862 8.06379 -0.080909 0.035861 -0.217095
3.71918 2.39335 7.06841 0.004588 0.013786 0.149991
4.02660 20.03451 9.07239 0.253216 0.004917 0.492688
5.65425 2.40576 4.54409 0.026936 0.009254 -0.158801
2.08912 20.08088 13.49969 0.078998 0.086377 -0.304495
3.71851 2.39250 12.53956 0.012457 0.010503 0.154190
4.00255 20.04136 14.52854 -0.316635 0.316816 -0.014493
5.65589 2.40811 10.01397 0.039913 0.002917 -0.156956
5.95486 20.07563 2.56320 0.046450 0.102884 -0.274449
7.58538 2.39130 1.60007 -0.006986 0.016844 0.152234
7.86819 20.03736 3.58594 -0.331576 0.311338 -0.037060
9.52007 2.40450 15.48263 0.020898 0.010207 -0.155882
5.92756 20.10080 7.95736 0.777270 -0.403416 -0.837945
7.58696 2.39395 7.06787 0.003029 0.015881 0.149356
7.88114 20.03240 9.03504 -0.626790 0.499263 -0.352813
9.52097 2.40554 4.54420 0.024156 0.010552 -0.158652
5.95218 20.06815 13.50334 0.059155 0.099910 -0.284885
7.58667 2.39296 12.53976 0.006779 0.014836 0.156428
7.86851 20.04071 14.53385 -0.129237 0.220507 0.147796
9.52198 2.40602 10.01463 0.023071 0.010440 -0.154960
10.55881 27.58891 10.23204 -0.358677 -0.299126 0.055361
9.58184 26.85251 8.90342 0.223372 0.011198 0.354293
8.33541 29.06936 9.51352 0.666603 -0.116062 -0.045007
8.31753 28.40683 11.20146 0.095362 0.051285 -0.541200
7.58697 27.52189 9.82428 0.219185 0.629326 -0.085054
6.58243 27.98260 11.26098 -0.204108 -0.184842 -0.183410
5.93003 27.18210 9.77275 -0.069209 0.037688 0.476700
4.58540 28.66837 10.82593 -0.364680 0.304826 -0.102980
4.54055 27.90291 12.39707 -0.179917 -0.351864 -0.351001
3.67486 27.15651 10.96581 0.233396 -0.188019 0.147035
7.43632 22.36126 13.15394 0.097389 0.192294 -0.033612
6.45035 23.83772 13.39129 -0.009599 -0.048741 0.003628
5.15799 22.30142 11.87177 0.066895 -0.074882 0.269558
6.58384 22.11198 10.82662 -0.147713 0.024485 0.168371
5.76057 23.69672 10.97896 -0.202247 -0.187760 0.030675
9.62683 21.85933 6.86763 -0.049196 0.009463 -0.037470
8.71695 21.94479 5.35779 -0.034244 0.147724 0.076967
9.93521 24.16033 5.64162 0.083226 -0.195902 -0.097520
9.33865 24.26068 7.31447 0.204429 0.017378 -0.237901
8.19344 24.39484 5.95439 0.341833 0.218901 -0.095293
2.94252 21.61808 7.74472 0.211345 0.222413 -0.021040
3.42198 23.31510 8.08445 0.010576 -0.260427 -0.062299
2.01649 23.31655 5.89170 -0.506102 -0.192595 0.481615
3.21398 22.13705 5.25365 -0.268594 0.308398 0.334385
3.69416 23.77000 5.80447 -0.688256 -0.043872 -0.104093
4.71295 22.94961 4.50163 0.098367 0.245200 0.101664
4.58753 24.72258 4.91021 0.064433 -0.216715 -0.176963
4.51606 24.19699 2.71521 -0.178367 0.099556 -0.423262
6.10167 23.44865 2.59035 0.055394 0.386640 0.169482
5.91953 25.24679 2.90045 0.192552 -0.240822 0.179845
6.25514 25.26855 8.13718 -0.059203 0.053344 0.020183
5.50287 24.04258 9.16411 -0.010678 0.117790 -0.036771
8.55290 24.39748 8.72706 0.008087 0.122713 -0.134934
7.89235 23.07215 9.61195 -0.050608 0.191681 -0.036842
6.36931 24.23798 8.51155 0.289343 0.023781 -0.195006
7.69176 24.12224 9.33801 -0.402715 0.297564 -0.009653
9.55160 27.19062 9.96980 0.916424 -0.663334 -0.456857
8.43237 28.15268 10.12156 -0.448872 0.285247 0.288395
5.91163 27.19307 10.89398 0.997040 -0.715411 -0.498023
4.58346 27.68310 11.30485 -1.185894 0.122092 1.085226
7.00685 23.24354 12.64517 -0.011699 -0.008552 0.031153
6.07450 22.79637 11.52390 0.090543 0.017295 -0.008395
8.80817 22.39574 6.36289 0.089845 -0.011887 -0.080161
9.10437 23.89105 6.30719 -0.037155 -0.015928 0.005804
3.50400 22.47493 7.35724 0.134321 0.218594 0.727928
3.02869 22.93352 6.00930 0.349308 -0.267476 -0.136001
5.24742 23.90745 4.54794 0.309185 0.101948 0.786329
5.53042 24.23751 3.12571 0.841514 -0.053473 -0.869388
-----------------------------------------------------------------------------------
total drift: -0.262759 -0.024190 0.076225
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1484.5268531846 eV
energy without entropy= -1484.5412217377 energy(sigma->0) = -1484.53164270
d Force = 0.9532674E+00[ 0.446E+00, 0.146E+01] d Energy = 0.9517292E+00 0.154E-02
d Force =-0.1473953E+03[-0.150E+03,-0.145E+03] d Ewald =-0.1473804E+03-0.149E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.951729 1 .order -0.953267 -1.460582 -0.445953
(g-gl).g = 0.229E+01 g.g = 0.210E+01 gl.gl = 0.445E+01
g(Force) = 0.210E+01 g(Stress)= 0.000E+00 ortho =-0.198E-02
gamma = 0.51486
trial = 0.69661
opt step = 1.00278 (harmonic = 1.00278) maximal distance =0.07488785
next E = -1484.626394 (d E = -1.05127)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) : 0.6706187E-01 (-0.6280472E+01)
number of electron 962.0000007 magnetization
augmentation part -3.2230972 magnetization
free energy = -0.148445978830E+04 energy without entropy= -0.148447453118E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 2880
total energy-change (2. order) :-0.1760823E+00 (-0.2000109E+00)
number of electron 962.0000010 magnetization
augmentation part -3.2571166 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7825
0.7825
free energy = -0.148463587058E+04 energy without entropy= -0.148465069038E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) : 0.8669438E-02 (-0.3568175E-02)
number of electron 962.0000010 magnetization
augmentation part -3.2563078 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4057
1.1202 1.6913
free energy = -0.148462720114E+04 energy without entropy= -0.148464202946E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 4) ---------------------------------------
eigenvalue-minimisations : 2904
total energy-change (2. order) : 0.4181992E-02 (-0.3310943E-02)
number of electron 962.0000010 magnetization
augmentation part -3.2717074 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2989
1.9684 1.0445 0.8837
free energy = -0.148462301915E+04 energy without entropy= -0.148463784358E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 5) ---------------------------------------
eigenvalue-minimisations : 2896
total energy-change (2. order) :-0.8224765E-03 (-0.1142248E-02)
number of electron 962.0000010 magnetization
augmentation part -3.2688297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3490
2.3004 1.1341 1.1341 0.8273
free energy = -0.148462384163E+04 energy without entropy= -0.148463866253E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 6) ---------------------------------------
eigenvalue-minimisations : 3104
total energy-change (2. order) : 0.1550966E-04 (-0.3354009E-03)
number of electron 962.0000010 magnetization
augmentation part -3.2601669 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2409
2.3145 0.9067 0.9067 1.0384 1.0384
free energy = -0.148462382612E+04 energy without entropy= -0.148463864626E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 7) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) : 0.3989124E-04 (-0.4623743E-04)
number of electron 962.0000010 magnetization
augmentation part -3.2624661 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2905
2.4931 1.2264 1.2264 0.8013 0.9979 0.9979
free energy = -0.148462378623E+04 energy without entropy= -0.148463860666E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 8) ---------------------------------------
eigenvalue-minimisations : 2856
total energy-change (2. order) : 0.5189650E-06 (-0.2268862E-04)
number of electron 962.0000010 magnetization
augmentation part -3.2635594 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2679
2.5144 1.3944 1.3944 0.9303 0.9303 0.8558 0.8558
free energy = -0.148462378571E+04 energy without entropy= -0.148463860757E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 9) ---------------------------------------
eigenvalue-minimisations : 2440
total energy-change (2. order) :-0.4877525E-05 (-0.3227302E-05)
number of electron 962.0000010 magnetization
augmentation part -3.2635594 magnetization
free energy = -0.148462379058E+04 energy without entropy= -0.148463861285E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
1 -87.7521 2 -87.7527 3 -87.7529 4 -87.7494 5 -87.7741
6 -87.8385 7 -87.7729 8 -87.8367 9 -87.6356 10 -87.6450
11 -87.6340 12 -87.6388 13 -87.7769 14 -87.7561 15 -87.7752
16 -87.7548 17 -87.7533 18 -87.7566 19 -87.7512 20 -87.7573
21 -87.7520 22 -87.8441 23 -87.7239 24 -87.8415 25 -87.6380
26 -87.6437 27 -87.6346 28 -87.6495 29 -87.7778 30 -87.7565
31 -87.7741 32 -87.7550 33 -87.7520 34 -87.7535 35 -87.7509
36 -87.7562 37 -87.7378 38 -87.8440 39 -87.7318 40 -87.8429
41 -87.6378 42 -87.6057 43 -87.6341 44 -87.6140 45 -87.7588
46 -87.7554 47 -87.7620 48 -87.7555 49 -87.7533 50 -87.7551
51 -87.7519 52 -87.7560 53 -87.7866 54 -87.8396 55 -87.7780
56 -87.8384 57 -87.6362 58 -87.6487 59 -87.6339 60 -87.6409
61 -87.7791 62 -87.7567 63 -87.7705 64 -87.7558 65 -87.7465
66 -87.7467 67 -87.7465 68 -87.7555 69 -87.6764 70 -87.8431
71 -87.6300 72 -87.8422 73 -87.6359 74 -87.6100 75 -87.6345
76 -87.6438 77 -87.7577 78 -87.7529 79 -87.7602 80 -87.7541
81 -87.7527 82 -87.7542 83 -87.7531 84 -87.7492 85 -87.7546
86 -87.8452 87 -87.7416 88 -87.8463 89 -87.6384 90 -87.6188
91 -87.6349 92 -87.5777 93 -87.7630 94 -87.7559 95 -87.7708
96 -87.7538 97 -87.7535 98 -87.7561 99 -87.7520 100 -87.7507
101 -87.7807 102 -87.8398 103 -87.7624 104 -87.8369 105 -87.6363
106 -87.6479 107 -87.6340 108 -87.6354 109 -87.7806 110 -87.7568
111 -87.7734 112 -87.7549 113 -87.7434 114 -87.7418 115 -87.7501
116 -87.7560 117 -87.5582 118 -87.8442 119 -87.6774 120 -87.8420
121 -87.6354 122 -87.5774 123 -87.6353 124 -87.6432 125 -87.7429
126 -87.7515 127 -87.7670 128 -87.7544 129 -87.7523 130 -87.7538
131 -87.7512 132 -87.7538 133 -87.7469 134 -87.8470 135 -87.7256
136 -87.8462 137 -87.6388 138 -87.6236 139 -87.6340 140 -87.6079
141 -87.7653 142 -87.7557 143 -87.7629 144 -87.7554 145 -87.6900
146 -87.5635 147 -74.7060 148 -74.8424 149 -74.6454 150 -74.8492
151 -74.6900 152 -74.8551 153 -74.6380 154 -74.8596 155 -74.6550
156 -74.8440 157 -74.5801 158 -74.8631 159 -74.7439 160 -74.8451
161 -74.6614 162 -74.8538 163 -74.6778 164 -74.8555 165 -74.5113
166 -74.8625 167 -74.6779 168 -74.8494 169 -74.6051 170 -74.8770
171 -74.7278 172 -74.8452 173 -74.6335 174 -74.8500 175 -74.3743
176 -74.8608 177 -74.4809 178 -74.8608 179 -74.6784 180 -74.8543
181 -74.5853 182 -74.8727 183 -74.1637 184 -73.5472 185 -74.0554
186 -74.1888 187 -74.3278 188 -73.7303 189 -38.5661 190 -39.0000
191 -38.7070 192 -39.0139 193 -38.5467 194 -39.0179 195 -38.5795
196 -39.0258 197 -38.4643 198 -39.0039 199 -38.6080 200 -39.0321
201 -38.6229 202 -39.0044 203 -38.7084 204 -39.0182 205 -38.6382
206 -39.0241 207 -38.2892 208 -39.0290 209 -38.5272 210 -39.0181
211 -38.6281 212 -39.0523 213 -38.6139 214 -39.0023 215 -38.6758
216 -39.0108 217 -37.8380 218 -39.0280 219 -38.5976 220 -39.0252
221 -38.5499 222 -39.0171 223 -38.5034 224 -39.0344 225 -35.6926
226 -35.6324 227 -36.0497 228 -35.7527 229 -36.0601 230 -35.9051
231 -35.8069 232 -36.0990 233 -35.5611 234 -35.7240 235 -35.1736
236 -35.0753 237 -35.1864 238 -34.9751 239 -35.1684 240 -35.2526
241 -35.0517 242 -35.4234 243 -35.3592 244 -35.1528 245 -35.7744
246 -35.5947 247 -35.8810 248 -35.4514 249 -35.8673 250 -35.9036
251 -35.9306 252 -36.0073 253 -35.5212 254 -35.6495 255 -35.4160
256 -35.3805 257 -35.3931 258 -35.1002 259 -51.9175 260 -51.6912
261 -53.8485 262 -52.4866 263 -53.7387 264 -52.5456 265 -53.1097
266 -51.6826 267 -53.1586 268 -51.8069 269 -53.6748 270 -52.1512
271 -53.7042 272 -52.4523
E-fermi : 1.5616 XC(G=0): -6.7117 alpha+bet : -7.1565
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.3658 2.00000
2 -19.3302 2.00000
3 -19.2949 2.00000
4 -19.2932 2.00000
5 -19.2865 2.00000
6 -19.2845 2.00000
7 -19.2326 2.00000
8 -19.2316 2.00000
9 -19.2141 2.00000
10 -19.2133 2.00000
11 -19.2047 2.00000
12 -19.2039 2.00000
13 -19.2028 2.00000
14 -19.1730 2.00000
15 -19.1700 2.00000
16 -19.1133 2.00000
17 -19.1122 2.00000
18 -19.1084 2.00000
19 -19.1075 2.00000
20 -19.1016 2.00000
21 -19.0955 2.00000
22 -19.0927 2.00000
23 -19.0876 2.00000
24 -19.0860 2.00000
25 -19.0855 2.00000
26 -19.0854 2.00000
27 -19.0800 2.00000
28 -19.0456 2.00000
29 -18.9493 2.00000
30 -18.8120 2.00000
31 -18.8052 2.00000
32 -18.7408 2.00000
33 -18.7347 2.00000
34 -18.6979 2.00000
35 -18.6670 2.00000
36 -18.6551 2.00000
37 -18.6323 2.00000
38 -18.5849 2.00000
39 -18.5219 2.00000
40 -18.3975 2.00000
41 -18.2970 2.00000
42 -18.1106 2.00000
43 -13.1783 2.00000
44 -13.0654 2.00000
45 -12.6827 2.00000
46 -12.4807 2.00000
47 -11.9886 2.00000
48 -11.9181 2.00000
49 -11.7327 2.00000
50 -10.2870 2.00000
51 -9.8953 2.00000
52 -9.8200 2.00000
53 -9.8184 2.00000
54 -9.6131 2.00000
55 -9.5046 2.00000
56 -9.4585 2.00000
57 -9.4551 2.00000
58 -9.4336 2.00000
59 -9.3597 2.00000
60 -9.3586 2.00000
61 -9.3483 2.00000
62 -9.1391 2.00000
63 -9.0636 2.00000
64 -9.0579 2.00000
65 -8.9981 2.00000
66 -8.9957 2.00000
67 -8.9507 2.00000
68 -8.9504 2.00000
69 -8.9498 2.00000
70 -8.9479 2.00000
71 -8.8302 2.00000
72 -8.6860 2.00000
73 -8.6358 2.00000
74 -8.6356 2.00000
75 -8.6346 2.00000
76 -8.6309 2.00000
77 -8.6030 2.00000
78 -8.6004 2.00000
79 -8.5998 2.00000
80 -8.5910 2.00000
81 -8.5330 2.00000
82 -8.4493 2.00000
83 -8.4477 2.00000
84 -8.4249 2.00000
85 -8.3199 2.00000
86 -8.3192 2.00000
87 -8.3140 2.00000
88 -8.3104 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
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Hartree 47940.47821-32975.44839 44564.40973 293.47318 658.46963 174.57996
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0.904E+02 -.299E+03 0.167E+03 -.953E+02 0.299E+03 -.169E+03 0.513E+01 0.455E+00 0.393E+01 -.120E-02 0.198E-02 -.543E-02
-.870E+01 -.285E+03 0.214E+03 0.109E+02 0.285E+03 -.215E+03 -.105E+01 -.364E+00 -.636E+00 -.413E-02 0.290E-02 -.391E-02
-----------------------------------------------------------------------------------------------
-.121E+03 -.972E+01 0.828E+02 0.547E-12 0.489E-11 -.284E-13 0.120E+03 0.974E+01 -.826E+02 -.842E-01 -.216E-01 -.112E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.60079 10.26713 2.41792 0.006485 -0.011538 0.057636
10.60079 12.20059 1.05075 0.002483 0.018613 -0.067847
0.93346 10.26713 3.78509 -0.009537 -0.011357 -0.051807
0.93346 12.20059 16.08959 -0.008873 0.028520 0.068683
10.58561 18.02912 2.44976 0.025837 -0.109363 0.095368
10.63656 4.41910 1.02539 0.004152 0.288068 -0.149587
0.92041 18.02681 3.74679 -0.110133 -0.067098 -0.056632
0.96890 4.42145 16.11379 0.021052 0.300114 0.147019
10.61650 6.35171 2.42043 0.026214 0.125329 -0.081614
10.58710 16.13581 1.03399 -0.048479 -0.239025 0.078295
0.94861 6.35339 3.78095 0.025328 0.109528 0.083592
0.91946 16.13123 16.09526 -0.029021 -0.187861 -0.064051
10.60079 14.13406 2.41792 -0.007105 0.434120 -0.076163
10.60079 8.33366 1.05075 0.020429 -0.299788 0.032281
0.93346 14.13406 3.78509 -0.033149 0.390116 0.027493
0.93346 8.33366 16.08959 0.014249 -0.292545 -0.041092
10.60079 10.26713 7.88659 -0.007795 -0.013193 0.056439
10.60079 12.20059 6.51942 0.000343 0.025924 -0.063867
0.93346 10.26713 9.25376 0.004838 -0.014706 -0.057195
0.93346 12.20059 5.15225 0.003836 0.020027 0.059219
10.58153 18.02011 7.92212 -0.013815 -0.077048 0.104725
10.63482 4.41930 6.49404 0.014196 0.304176 -0.148744
0.90690 18.01021 9.22589 -0.118727 -0.131914 -0.062738
0.96756 4.42050 5.17603 0.015858 0.304327 0.150680
10.61670 6.35145 7.88889 0.020911 0.123858 -0.078614
10.58765 16.13480 6.50426 -0.055833 -0.259829 0.057721
0.94962 6.35351 9.24984 0.032461 0.117409 0.071817
0.91836 16.12906 5.15714 -0.039618 -0.197588 -0.056033
10.60079 14.13406 7.88659 -0.018434 0.425197 -0.069341
10.60079 8.33366 6.51942 0.017855 -0.296866 0.034009
0.93346 14.13406 9.25376 -0.021566 0.404637 0.045679
0.93346 8.33366 5.15225 0.022476 -0.293003 -0.041472
10.60079 10.26713 13.35526 0.006284 -0.014733 0.048931
10.60079 12.20059 11.98809 -0.008194 0.027383 -0.051725
0.93346 10.26713 14.72243 0.008329 -0.011525 -0.045933
0.93346 12.20059 10.62092 0.001549 0.020582 0.056871
10.58426 18.02903 13.38779 0.030369 -0.129719 0.092970
10.63609 4.41996 11.96202 0.016117 0.284595 -0.149553
0.91891 18.02678 14.68129 -0.118991 -0.057477 -0.048004
0.96889 4.42098 10.64496 0.006929 0.292108 0.147827
10.61880 6.35206 13.35795 0.025131 0.132853 -0.085741
10.58495 16.13101 11.97661 -0.060538 -0.244690 0.129995
0.95118 6.35389 14.71839 0.025686 0.111995 0.086134
0.91518 16.12607 10.63764 -0.052353 -0.226742 -0.035070
10.60079 14.13406 13.35526 -0.011116 0.418933 -0.047338
10.60079 8.33366 11.98809 0.014273 -0.301899 0.033867
0.93346 14.13406 14.72243 -0.007535 0.380460 0.051824
0.93346 8.33366 10.62092 0.017897 -0.288340 -0.040799
2.86693 10.26713 2.41792 0.008920 -0.011959 0.058333
2.86693 12.20059 1.05075 -0.004209 0.019798 -0.069065
4.80039 10.26713 3.78509 -0.009298 -0.011423 -0.051356
4.80039 12.20059 16.08959 -0.007045 0.027286 0.068995
2.85220 18.02985 2.45006 0.028060 -0.132273 0.106981
2.90260 4.41901 1.02547 0.004291 0.290527 -0.151144
4.78827 18.02849 3.74824 -0.112154 -0.117747 -0.074015
4.83574 4.42128 16.11380 0.021392 0.306022 0.149629
2.88267 6.35171 2.42048 0.026425 0.125410 -0.081483
2.85280 16.13607 1.03424 -0.053668 -0.237496 0.077111
4.81563 6.35325 3.78089 0.025116 0.110178 0.084997
4.78589 16.13101 16.09618 -0.030498 -0.189776 -0.061423
2.86693 14.13406 2.41792 -0.004625 0.436889 -0.072542
2.86693 8.33366 1.05075 0.019927 -0.300051 0.031805
4.80039 14.13406 3.78509 -0.028249 0.398234 0.022823
4.80039 8.33366 16.08959 0.014514 -0.292564 -0.039760
2.86693 10.26713 7.88659 -0.006772 -0.016328 0.043619
2.86693 12.20059 6.51942 -0.001592 0.011579 -0.036842
4.80039 10.26713 9.25376 0.004064 -0.017007 -0.051498
4.80039 12.20059 5.15225 0.003097 0.020887 0.060254
2.84445 17.95336 7.94492 -0.027875 -0.130859 0.024828
2.90089 4.41933 6.49407 0.013967 0.308262 -0.149596
4.76741 17.99420 9.24247 -0.117088 -0.140107 0.000464
4.83440 4.42022 5.17597 0.015947 0.308819 0.152594
2.88292 6.35145 7.88860 0.021282 0.122996 -0.079429
2.85193 16.10852 6.49564 -0.044180 -0.238266 0.080679
4.81647 6.35307 9.24991 0.031993 0.117033 0.072014
4.78811 16.12865 5.15777 -0.013973 -0.206464 -0.059520
2.86693 14.13406 7.88659 -0.015744 0.315896 -0.073585
2.86693 8.33366 6.51942 0.018341 -0.297090 0.039399
4.80039 14.13406 9.25376 -0.017616 0.357367 0.048932
4.80039 8.33366 5.15225 0.021769 -0.293665 -0.041405
2.86693 10.26713 13.35526 0.003751 -0.014105 0.050661
2.86693 12.20059 11.98809 -0.004404 0.026862 -0.054749
4.80039 10.26713 14.72243 0.008628 -0.012280 -0.047462
4.80039 12.20059 10.62092 -0.001566 0.017334 0.044002
2.85067 18.03007 13.38595 0.023287 -0.103773 0.102805
2.90207 4.42000 11.96237 0.016938 0.291595 -0.153509
4.78515 18.02558 14.68185 -0.114082 -0.078534 -0.057321
4.83515 4.41994 10.64462 0.009925 0.313377 0.157175
2.88499 6.35220 13.35810 0.025469 0.132297 -0.085819
2.84969 16.13176 11.97672 -0.067759 -0.247951 0.119749
4.81813 6.35389 14.71840 0.026503 0.111815 0.085869
4.78114 16.11415 10.64170 -0.037089 -0.240309 -0.029990
2.86693 14.13406 13.35526 -0.032402 0.420353 -0.044652
2.86693 8.33366 11.98809 0.015789 -0.301389 0.032785
4.80039 14.13406 14.72243 -0.011334 0.396710 0.045069
4.80039 8.33366 10.62092 0.018555 -0.290297 -0.044013
6.73386 10.26713 2.41792 0.006133 -0.011910 0.058858
6.73386 12.20059 1.05075 0.004206 0.019631 -0.068503
8.66732 10.26713 3.78509 -0.007111 -0.011871 -0.050558
8.66732 12.20059 16.08959 -0.007045 0.027859 0.066832
6.71877 18.03005 2.44866 0.018998 -0.132789 0.101125
6.76964 4.41888 1.02542 0.003831 0.292017 -0.151594
8.65346 18.02377 3.74539 -0.111884 -0.065198 -0.066027
8.70279 4.42132 16.11376 0.021375 0.301854 0.147496
6.74957 6.35167 2.42045 0.026825 0.125196 -0.081555
6.71966 16.13596 1.03434 -0.052606 -0.238494 0.072916
8.68256 6.35332 3.78099 0.025468 0.109226 0.083978
8.65320 16.12989 16.09632 -0.028329 -0.184816 -0.069495
6.73386 14.13406 2.41792 -0.011089 0.439028 -0.070781
6.73386 8.33366 1.05075 0.020676 -0.299877 0.031641
8.66732 14.13406 3.78509 -0.013249 0.399190 0.038712
8.66732 8.33366 16.08959 0.014494 -0.292888 -0.041373
6.73386 10.26713 7.88659 -0.008180 -0.017883 0.038496
6.73386 12.20059 6.51942 -0.001260 0.011725 -0.027023
8.66732 10.26713 9.25376 0.000753 -0.015354 -0.056444
8.66732 12.20059 5.15225 -0.001807 0.020164 0.057315
6.69335 17.97340 7.96389 0.057762 -0.315980 0.039163
6.76766 4.41903 6.49422 0.013576 0.311659 -0.150990
8.65129 18.01201 9.22021 -0.172896 0.080747 -0.021687
8.70134 4.42035 5.17615 0.013420 0.306813 0.151139
6.74977 6.35128 7.88851 0.020736 0.122445 -0.079403
6.71901 16.11489 6.50232 -0.053365 -0.165037 0.159533
8.68324 6.35300 9.24999 0.030024 0.118288 0.072281
8.65525 16.12930 5.15937 -0.048488 -0.197749 -0.041009
6.73386 14.13406 7.88659 -0.019599 0.333018 -0.093675
6.73386 8.33366 6.51942 0.018336 -0.298102 0.042145
8.66732 14.13406 9.25376 -0.016115 0.396989 0.042105
8.66732 8.33366 5.15225 0.019505 -0.293211 -0.041800
6.73386 10.26713 13.35526 0.006019 -0.014991 0.049425
6.73386 12.20059 11.98809 -0.008555 0.026322 -0.052400
8.66732 10.26713 14.72243 0.008017 -0.011963 -0.045469
8.66732 12.20059 10.62092 0.003211 0.022417 0.055675
6.71842 18.02229 13.38801 0.017781 -0.099745 0.094037
6.76878 4.41937 11.96201 0.016618 0.298885 -0.155096
8.65368 18.02495 14.68215 -0.109094 -0.110348 -0.047690
8.70246 4.41997 10.64470 0.008782 0.300673 0.151786
6.75194 6.35187 13.35794 0.025566 0.132154 -0.086120
6.71927 16.13120 11.97158 -0.035106 -0.253399 0.111188
8.68508 6.35384 14.71842 0.025548 0.112016 0.085991
8.65781 16.12744 10.63242 -0.034062 -0.217941 -0.021186
6.73386 14.13406 13.35526 0.001221 0.425714 -0.064413
6.73386 8.33366 11.98809 0.013901 -0.302720 0.033527
8.66732 14.13406 14.72243 -0.009016 0.381087 0.052286
8.66732 8.33366 10.62092 0.019273 -0.290399 -0.041467
6.22602 23.02756 7.02764 0.893128 0.404435 0.677311
7.88063 25.15317 10.93351 -0.381229 -1.077279 0.103826
10.55058 19.68547 1.99961 -0.198268 -0.186423 0.185525
10.60468 2.87159 1.68703 -0.175830 -0.009248 0.280270
0.80870 19.67496 4.21238 0.611762 -0.557828 0.328670
0.93006 2.87379 15.45420 -0.229983 0.006116 -0.264569
10.54191 19.67820 7.47691 -0.060310 -0.303947 0.162023
10.60445 2.87104 7.15466 -0.187046 -0.014456 0.288001
0.82306 19.66374 9.67214 0.389259 -0.417639 0.093083
0.92963 2.87238 4.51811 -0.228780 -0.007658 -0.270940
10.55279 19.68072 12.93330 -0.334014 -0.090923 0.261513
10.60428 2.87118 12.62242 -0.188782 0.005800 0.272492
0.81035 19.67235 15.15005 0.543146 -0.545987 0.277653
0.92977 2.87285 9.98535 -0.228270 0.005216 -0.263290
2.81423 19.68747 2.00064 -0.150136 -0.186032 0.165152
2.87087 2.87136 1.68684 -0.178278 -0.009487 0.281485
4.67582 19.67772 4.20473 0.504521 -0.452108 0.240708
4.79718 2.87367 15.45401 -0.227157 0.000676 -0.267063
2.76280 19.58773 7.44887 -0.110215 -0.351423 0.082661
2.87078 2.87123 7.15476 -0.194484 -0.014903 0.291197
4.65450 19.61632 9.74843 -0.415457 0.069159 -0.541588
4.79656 2.87192 4.51856 -0.230283 -0.009952 -0.271905
2.81452 19.68579 12.93609 -0.201125 -0.177601 0.189096
2.87045 2.87118 12.62236 -0.205281 0.009081 0.277094
4.67879 19.67262 15.14751 0.518609 -0.520739 0.256680
4.79696 2.87109 9.98680 -0.236823 -0.003926 -0.268100
6.68017 19.68656 1.99803 -0.148446 -0.202869 0.146856
6.73776 2.87126 1.68676 -0.175929 -0.011150 0.281594
8.54461 19.67234 4.20564 0.537311 -0.524142 0.237011
8.66395 2.87375 15.45394 -0.222944 0.000893 -0.265524
6.68373 19.58234 7.48386 -1.290560 0.706089 0.555782
6.73792 2.87076 7.15499 -0.188052 -0.021453 0.292209
8.52836 19.66795 9.66772 1.068003 -0.987290 0.732120
8.66341 2.87211 4.51853 -0.227035 -0.010035 -0.270479
6.67609 19.67739 12.93609 -0.149997 -0.224104 0.177283
6.73740 2.87013 12.62131 -0.192116 -0.002934 0.274695
8.54860 19.66564 15.15779 0.179809 -0.308296 -0.015672
8.66360 2.87111 9.98600 -0.212842 -0.008243 -0.264032
9.26566 26.05062 10.82496 0.259458 0.407848 0.141368
8.10946 24.05835 12.17355 0.032324 0.349169 -0.204255
6.46557 25.92499 11.36285 -0.774542 1.102946 -0.026162
6.30129 23.77574 5.55027 -0.711732 0.189251 -1.201629
4.90702 22.06425 7.27781 -0.369404 -0.231313 -0.189622
7.60676 22.11619 7.10862 -0.349723 0.078382 -0.051437
9.82609 20.07754 2.55518 0.225489 0.004738 -0.424983
11.44750 2.39438 1.60387 0.119086 -0.061342 0.148628
0.14705 20.03935 3.59573 -0.439379 0.381761 -0.122089
1.78148 2.40788 15.47860 0.167859 -0.075388 -0.160482
9.82158 20.06126 8.04030 0.094161 0.049189 -0.328929
11.44846 2.39614 7.07288 0.128596 -0.062247 0.148204
0.14044 20.04006 9.07265 -0.169158 0.211161 0.114659
1.78250 2.40897 4.54060 0.167325 -0.073917 -0.163605
9.83075 20.08623 13.48990 0.362203 -0.066646 -0.531532
11.44751 2.39454 12.54324 0.130382 -0.062456 0.151064
0.14706 20.04449 14.53649 -0.361467 0.351927 -0.046574
1.78224 2.40905 10.01059 0.170626 -0.076390 -0.160107
2.08922 20.07564 2.55574 0.176734 0.027740 -0.399410
3.71395 2.39471 1.60401 0.122188 -0.062276 0.148870
4.00825 20.03269 3.58425 -0.352912 0.311989 -0.073065
5.64899 2.40840 15.47918 0.166897 -0.074447 -0.159797
2.08144 19.96972 8.06026 0.022668 -0.002111 -0.333406
3.71462 2.39664 7.07232 0.136933 -0.067408 0.145774
4.03253 20.03739 9.07714 0.538171 -0.210013 0.825961
5.64973 2.40911 4.54021 0.168998 -0.074389 -0.164672
2.09303 20.07948 13.49480 0.225207 0.008128 -0.429338
3.71389 2.39572 12.54365 0.147609 -0.070465 0.150576
4.01079 20.04219 14.53625 -0.339294 0.331060 -0.027131
5.65147 2.41145 10.01014 0.183500 -0.079837 -0.162272
5.95901 20.07385 2.55832 0.171960 0.037426 -0.383381
7.58084 2.39443 1.60401 0.119534 -0.061323 0.149117
7.87641 20.03786 3.59321 -0.362316 0.329349 -0.056722
9.51552 2.40772 15.47882 0.160782 -0.072093 -0.160768
5.92521 20.10231 7.94932 1.298939 -0.755544 -1.159115
7.58247 2.39724 7.07176 0.132929 -0.063631 0.145341
7.89144 20.03149 9.04306 -0.859671 0.645467 -0.580539
9.51645 2.40887 4.54032 0.165602 -0.072904 -0.164506
5.95627 20.06606 13.49859 0.190634 0.035206 -0.401476
7.58218 2.39616 12.54387 0.137509 -0.063372 0.153600
7.87531 20.04236 14.54055 -0.027279 0.160901 0.251140
9.51758 2.40920 10.01085 0.158682 -0.068157 -0.160065
10.57177 27.56650 10.23857 -0.513414 -0.264998 0.052018
9.59640 26.84665 8.89929 0.171487 0.055208 0.597419
8.35806 29.07662 9.50905 0.692188 -0.193086 -0.046188
8.32125 28.41155 11.19592 0.131655 0.022862 -0.688398
7.58120 27.53395 9.81820 0.418142 0.704907 -0.085731
6.58065 27.98641 11.25771 -0.265604 -0.240423 -0.134190
5.92461 27.18193 9.77340 -0.087269 0.034102 0.669324
4.57832 28.65980 10.82854 -0.370541 0.259070 -0.072927
4.52536 27.89570 12.40622 -0.099912 -0.400795 -0.652831
3.66134 27.15315 10.97519 0.383248 -0.208817 0.097034
7.44993 22.37006 13.15103 0.022928 0.207943 -0.042190
6.44628 23.83834 13.39399 0.040075 -0.075152 -0.032731
5.15941 22.29756 11.87928 0.039823 -0.080811 0.295911
6.57857 22.10855 10.83012 -0.146489 0.053385 0.181860
5.75051 23.69228 10.97819 -0.173492 -0.214302 0.058717
9.61520 21.85757 6.87272 -0.015868 0.028047 -0.083631
8.71772 21.94745 5.35254 -0.046266 0.156422 0.158366
9.94149 24.15846 5.63590 0.084661 -0.230934 -0.103134
9.34862 24.26327 7.30807 0.187523 0.006034 -0.242216
8.20299 24.40596 5.94897 0.372005 0.174373 -0.069370
2.95675 21.61264 7.76089 0.217386 0.279940 -0.117136
3.41973 23.31837 8.09521 0.070010 -0.440002 -0.208250
2.00123 23.30238 5.90753 -0.573283 -0.131500 0.499127
3.20358 22.14009 5.26084 -0.283521 0.367647 0.378982
3.67894 23.77971 5.79503 -0.770811 -0.126020 -0.003752
4.70953 22.95342 4.49710 0.140303 0.189262 0.111830
4.59004 24.72149 4.90534 0.129781 -0.267089 -0.200819
4.52688 24.19979 2.71502 -0.219260 0.098771 -0.451981
6.11539 23.45302 2.57949 -0.092666 0.502482 0.332148
5.93244 25.24774 2.89183 0.121984 -0.320185 0.287233
6.25310 25.27792 8.13173 -0.068539 -0.091360 0.069247
5.49697 24.04231 9.16223 0.065953 0.148036 -0.108603
8.55722 24.40647 8.72571 -0.024310 0.088709 -0.098786
7.89225 23.07402 9.61618 -0.036722 0.305225 -0.054602
6.36129 24.24014 8.50236 0.524411 0.109648 -0.031778
7.69977 24.12926 9.34353 -0.723160 0.235653 -0.262045
9.55315 27.18390 9.97634 1.258195 -0.790941 -0.829534
8.44640 28.15312 10.11099 -0.873713 0.409391 0.550122
5.89830 27.19824 10.90250 1.729960 -1.103443 -0.954382
4.58365 27.67008 11.30329 -1.898989 0.504614 1.616119
7.00837 23.24968 12.64395 -0.048206 -0.069271 0.118450
6.07160 22.79582 11.52801 0.128070 0.022937 -0.085039
8.80174 22.39707 6.36205 0.237893 -0.035890 -0.177889
9.10993 23.89167 6.30174 -0.097371 0.033272 0.050716
3.50959 22.47304 7.36067 0.014745 0.448883 0.968205
3.01780 22.93879 6.01981 0.588190 -0.412043 -0.327982
5.25209 23.90641 4.53727 0.255123 0.178027 1.324859
5.53788 24.23906 3.13077 1.132997 -0.052436 -1.459032
-----------------------------------------------------------------------------------
total drift: -0.281217 0.004634 0.119315
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1484.6237905837 eV
energy without entropy= -1484.6386128520 energy(sigma->0) = -1484.62873134
d Force = 0.9784463E-01[-0.317E-03, 0.196E+00] d Energy = 0.9693740E-01 0.907E-03
d Force =-0.6615557E+02[-0.666E+02,-0.657E+02] d Ewald =-0.6615419E+02-0.138E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) :-0.3135307E+00 (-0.1282092E+02)
number of electron 961.9999782 magnetization
augmentation part -3.2303449 magnetization
free energy = -0.148493731639E+04 energy without entropy= -0.148495268268E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 2896
total energy-change (2. order) :-0.3618440E+00 (-0.4100814E+00)
number of electron 961.9999787 magnetization
augmentation part -3.3169547 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7884
0.7884
free energy = -0.148529916039E+04 energy without entropy= -0.148531464705E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 3160
total energy-change (2. order) : 0.1654751E-01 (-0.6960225E-02)
number of electron 961.9999787 magnetization
augmentation part -3.3108886 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4206
1.1375 1.7037
free energy = -0.148528261288E+04 energy without entropy= -0.148529811302E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 4) ---------------------------------------
eigenvalue-minimisations : 2920
total energy-change (2. order) : 0.7889669E-02 (-0.5842937E-02)
number of electron 961.9999787 magnetization
augmentation part -3.3308145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3490
2.0898 0.9786 0.9786
free energy = -0.148527472321E+04 energy without entropy= -0.148529022632E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 5) ---------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) :-0.2288639E-02 (-0.2401281E-02)
number of electron 961.9999786 magnetization
augmentation part -3.3273537 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3031
2.2557 1.0699 1.0699 0.8169
free energy = -0.148527701185E+04 energy without entropy= -0.148529251176E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 6) ---------------------------------------
eigenvalue-minimisations : 2984
total energy-change (2. order) : 0.1266791E-03 (-0.3551277E-03)
number of electron 961.9999786 magnetization
augmentation part -3.3160570 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2545
2.3112 0.9634 0.9634 1.0172 1.0172
free energy = -0.148527688517E+04 energy without entropy= -0.148529238285E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 7) ---------------------------------------
eigenvalue-minimisations : 3280
total energy-change (2. order) : 0.4523870E-04 (-0.4479281E-04)
number of electron 961.9999786 magnetization
augmentation part -3.3179306 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3416
2.5101 1.3808 1.3808 0.8341 0.9720 0.9720
free energy = -0.148527683993E+04 energy without entropy= -0.148529233908E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 8) ---------------------------------------
eigenvalue-minimisations : 2920
total energy-change (2. order) : 0.1100823E-04 (-0.2268985E-04)
number of electron 961.9999786 magnetization
augmentation part -3.3188882 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2968
2.5468 1.4451 1.4451 0.9300 0.9300 0.8902 0.8902
free energy = -0.148527682893E+04 energy without entropy= -0.148529233173E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 9) ---------------------------------------
eigenvalue-minimisations : 2736
total energy-change (2. order) :-0.1137798E-04 (-0.6774177E-05)
number of electron 961.9999786 magnetization
augmentation part -3.3191211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2598
2.5407 1.6309 1.1303 0.8507 1.0539 1.0539 0.9091 0.9091
free energy = -0.148527684030E+04 energy without entropy= -0.148529234316E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 10) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.1034031E-04 (-0.2247711E-05)
number of electron 961.9999786 magnetization
augmentation part -3.3192058 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2610
2.5499 1.8505 1.2230 1.2230 0.8733 0.9185 0.9185 0.8961 0.8961
free energy = -0.148527685064E+04 energy without entropy= -0.148529235336E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 11) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.1270940E-04 (-0.4262090E-06)
number of electron 961.9999786 magnetization
augmentation part -3.3190422 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3518
2.5722 2.5545 1.4513 1.4513 0.9411 0.8837 0.9506 0.9506 0.8814 0.8814
free energy = -0.148527686335E+04 energy without entropy= -0.148529236588E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 12) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1874637E-04 (-0.5223099E-06)
number of electron 961.9999786 magnetization
augmentation part -3.3188245 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3401
2.7861 2.4365 1.5309 1.5309 0.9164 0.9164 0.9509 0.9509 0.9408 0.9408
0.8409
free energy = -0.148527688210E+04 energy without entropy= -0.148529238441E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 13) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1182393E-04 (-0.4997384E-06)
number of electron 961.9999786 magnetization
augmentation part -3.3187810 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3287
2.8304 2.4993 1.4910 1.4910 1.0698 1.0698 1.0216 1.0216 0.8663 0.8663
0.8585 0.8585
free energy = -0.148527689392E+04 energy without entropy= -0.148529239643E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 14) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.7450326E-05 (-0.3567147E-06)
number of electron 961.9999786 magnetization
augmentation part -3.3187810 magnetization
free energy = -0.148527690137E+04 energy without entropy= -0.148529240401E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
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231 -35.8805 232 -35.9585 233 -35.6529 234 -35.7818 235 -35.2194
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251 -35.9559 252 -35.8972 253 -35.6152 254 -35.6940 255 -35.4019
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261 -53.8297 262 -52.4616 263 -53.7260 264 -52.4972 265 -53.1593
266 -51.7244 267 -53.2120 268 -51.8593 269 -53.6833 270 -52.1598
271 -53.7050 272 -52.4297
E-fermi : 1.5322 XC(G=0): -6.7071 alpha+bet : -7.1565
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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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 441.19772 441.19772 441.19772
Ewald 37106.34627-45433.27866 32128.66075 -577.69510 422.65870 81.38520
Hartree 48062.54504-33219.55541 44802.13055 295.52700 664.05343 160.05096
E(xc) -3543.95284 -3540.98544 -3548.59852 -4.06611 -0.94496 -0.47730
Local -96998.95014 66908.23294-89116.48158 -24.27308 -1126.83698 -265.65211
n-local 4341.99896 4345.69412 4263.39085 -18.89020 -3.34776 -1.95766
augment -574.65882 -568.41840 -541.31443 19.91682 2.18356 1.38635
Kinetic 11174.02003 10981.80989 11566.21047 320.22272 39.17011 20.25769
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 8.5462101 -85.3032375 -4.8041984 10.7420510 -3.0639140 -5.0068752
in kB 2.3613135 -23.5692414 -1.3273976 2.9680233 -0.8465579 -1.3833971
external PRESSURE = -7.5117751 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5798.70
direct lattice vectors reciprocal lattice vectors
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0.000000000 30.467720000 0.000000000 0.000000000 0.032821622 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.124E+03 -.134E+02 0.840E+02 0.112E-12 0.250E-11 -.256E-12 0.123E+03 0.133E+02 -.839E+02 0.129E-01 0.455E-01 0.129E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.60079 10.26713 2.41792 0.007200 -0.009853 0.051628
10.60079 12.20059 1.05075 0.001336 0.016285 -0.061001
0.93346 10.26713 3.78509 -0.008791 -0.010267 -0.045347
0.93346 12.20059 16.08959 -0.009691 0.026806 0.062033
10.58307 18.01969 2.45651 0.037640 -0.058474 -0.105102
10.63997 4.42382 1.02350 -0.011821 0.152471 -0.007025
0.91921 18.01905 3.74097 -0.132722 -0.039531 0.138592
0.97230 4.42622 16.11558 0.007002 0.172753 0.015629
10.61844 6.35776 2.42302 0.021754 0.085053 -0.143501
10.58478 16.12799 1.02926 -0.050097 -0.188634 0.185277
0.95050 6.35926 3.77799 0.023497 0.072166 0.147893
0.91691 16.12478 16.09955 -0.021935 -0.148641 -0.167961
10.60079 14.13406 2.41792 -0.007563 0.406561 -0.077115
10.60079 8.33366 1.05075 0.021993 -0.275897 0.028889
0.93346 14.13406 3.78509 -0.036515 0.366205 0.026958
0.93346 8.33366 16.08959 0.015943 -0.268759 -0.038229
10.60079 10.26713 7.88659 -0.007290 -0.011976 0.050252
10.60079 12.20059 6.51942 0.000270 0.023033 -0.056293
0.93346 10.26713 9.25376 0.005738 -0.013564 -0.050845
0.93346 12.20059 5.15225 0.003547 0.018419 0.052197
10.57790 18.00970 7.92906 -0.007599 -0.060322 -0.090725
10.63805 4.42417 6.49222 -0.000559 0.165545 -0.007932
0.90311 17.99943 9.22154 -0.117834 -0.086594 0.128371
0.97066 4.42491 5.17802 0.002390 0.181939 0.011974
10.61863 6.35741 7.89157 0.015893 0.090493 -0.137070
10.58521 16.12617 6.49928 -0.051260 -0.202377 0.163210
0.95157 6.35955 9.24702 0.027566 0.080834 0.138739
0.91527 16.12218 5.16116 -0.031181 -0.158249 -0.158115
10.60079 14.13406 7.88659 -0.020169 0.395969 -0.069515
10.60079 8.33366 6.51942 0.019555 -0.273620 0.030928
0.93346 14.13406 9.25376 -0.024629 0.378842 0.048996
0.93346 8.33366 5.15225 0.024090 -0.270625 -0.039581
10.60079 10.26713 13.35526 0.006792 -0.013433 0.043194
10.60079 12.20059 11.98809 -0.008478 0.025523 -0.045669
0.93346 10.26713 14.72243 0.009054 -0.009915 -0.039775
0.93346 12.20059 10.62092 0.001436 0.017785 0.049035
10.58177 18.01981 13.39446 0.031523 -0.063692 -0.106070
10.63936 4.42486 11.95992 0.002666 0.149951 -0.001339
0.91733 18.01873 14.67517 -0.139092 -0.015483 0.154563
0.97212 4.42548 10.64691 -0.011663 0.167929 0.006335
10.62088 6.35821 13.36044 0.018933 0.089961 -0.146329
10.58211 16.12253 11.97347 -0.058669 -0.194225 0.230214
0.95326 6.36001 14.71554 0.021427 0.072718 0.148541
0.91156 16.11761 10.64418 -0.040395 -0.181547 -0.147364
10.60079 14.13406 13.35526 -0.014842 0.385360 -0.039570
10.60079 8.33366 11.98809 0.016201 -0.277190 0.029721
0.93346 14.13406 14.72243 -0.008555 0.357146 0.054246
0.93346 8.33366 10.62092 0.019397 -0.264757 -0.038447
2.86693 10.26713 2.41792 0.009399 -0.010465 0.052279
2.86693 12.20059 1.05075 -0.004020 0.017623 -0.062151
4.80039 10.26713 3.78509 -0.008436 -0.010349 -0.045187
4.80039 12.20059 16.08959 -0.007356 0.025097 0.062000
2.84965 18.02029 2.45692 0.033748 -0.078055 -0.094986
2.90600 4.42373 1.02358 -0.011558 0.155262 -0.008822
4.78704 18.02020 3.74216 -0.136555 -0.060984 0.126432
4.83914 4.42606 16.11560 0.007607 0.177763 0.016413
2.88462 6.35775 2.42308 0.021734 0.085202 -0.143404
2.85033 16.12836 1.02957 -0.054629 -0.190315 0.185200
4.81753 6.35908 3.77792 0.023692 0.073301 0.146617
4.78318 16.12444 16.10063 -0.023363 -0.148625 -0.166842
2.86693 14.13406 2.41792 -0.007100 0.410485 -0.073334
2.86693 8.33366 1.05075 0.021674 -0.276222 0.028389
4.80039 14.13406 3.78509 -0.026918 0.371606 0.020205
4.80039 8.33366 16.08959 0.016235 -0.268737 -0.037016
2.86693 10.26713 7.88659 -0.006213 -0.015644 0.036027
2.86693 12.20059 6.51942 -0.001923 0.006275 -0.026136
4.80039 10.26713 9.25376 0.004594 -0.015851 -0.045583
4.80039 12.20059 5.15225 0.002467 0.019263 0.053691
2.84037 17.93847 7.95302 -0.018069 -0.033658 -0.211888
2.90411 4.42419 6.49228 -0.000652 0.169326 -0.008720
4.76339 17.98186 9.24051 -0.144722 0.016344 0.199057
4.83746 4.42464 5.17796 0.001781 0.185646 0.013960
2.88487 6.35740 7.89122 0.016330 0.089657 -0.137754
2.84942 16.09626 6.48993 -0.042226 -0.155628 0.190244
4.81840 6.35906 9.24712 0.026844 0.079088 0.136897
4.78573 16.12149 5.16139 -0.010585 -0.163486 -0.149651
2.86693 14.13406 7.88659 -0.017372 0.270056 -0.069653
2.86693 8.33366 6.51942 0.020065 -0.273936 0.036872
4.80039 14.13406 9.25376 -0.020180 0.325499 0.047045
4.80039 8.33366 5.15225 0.023142 -0.271447 -0.039497
2.86693 10.26713 13.35526 0.004534 -0.012866 0.044792
2.86693 12.20059 11.98809 -0.004930 0.024998 -0.048431
4.80039 10.26713 14.72243 0.009407 -0.010681 -0.041214
4.80039 12.20059 10.62092 -0.001755 0.013916 0.036962
2.84808 18.02105 13.39260 0.026824 -0.053503 -0.095211
2.90535 4.42490 11.96029 0.002997 0.158273 -0.005934
4.78349 18.01729 14.67568 -0.135500 -0.035372 0.145196
4.83836 4.42452 10.64656 -0.007107 0.186036 0.015891
2.88708 6.35837 13.36061 0.019167 0.089291 -0.146748
2.84600 16.12349 11.97350 -0.062809 -0.196780 0.220463
4.82024 6.36002 14.71555 0.022257 0.072474 0.148325
4.77801 16.10395 10.64899 -0.030749 -0.188706 -0.134091
2.86693 14.13406 13.35526 -0.035383 0.387932 -0.037952
2.86693 8.33366 11.98809 0.017556 -0.276585 0.028780
4.80039 14.13406 14.72243 -0.012763 0.373866 0.047502
4.80039 8.33366 10.62092 0.020210 -0.266812 -0.041490
6.73386 10.26713 2.41792 0.006688 -0.010303 0.052780
6.73386 12.20059 1.05075 0.004404 0.017417 -0.061750
8.66732 10.26713 3.78509 -0.006571 -0.010884 -0.044287
8.66732 12.20059 16.08959 -0.007389 0.025726 0.060341
6.71608 18.02047 2.45516 0.026753 -0.078091 -0.098099
6.77305 4.42361 1.02352 -0.011871 0.155933 -0.008926
8.65208 18.01552 3.73904 -0.137448 -0.040161 0.127944
8.70620 4.42610 16.11555 0.007667 0.172937 0.014214
6.75153 6.35770 2.42303 0.022377 0.085139 -0.143385
6.71713 16.12823 1.02956 -0.052756 -0.190529 0.179176
8.68446 6.35918 3.77805 0.023395 0.072103 0.148045
8.65062 16.12323 16.10070 -0.018447 -0.143820 -0.172861
6.73386 14.13406 2.41792 -0.012928 0.411534 -0.072203
6.73386 8.33366 1.05075 0.022287 -0.276031 0.028284
8.66732 14.13406 3.78509 -0.015986 0.375502 0.040130
8.66732 8.33366 16.08959 0.016179 -0.269077 -0.038569
6.73386 10.26713 7.88659 -0.007582 -0.016742 0.032826
6.73386 12.20059 6.51942 -0.001851 0.008128 -0.020188
8.66732 10.26713 9.25376 0.001660 -0.014138 -0.050056
8.66732 12.20059 5.15225 -0.001762 0.018507 0.050425
6.68939 17.96010 7.97386 0.053171 -0.054217 -0.219646
6.77086 4.42388 6.49244 -0.000805 0.172960 -0.010447
8.64891 18.00296 9.21549 -0.180755 0.080567 0.164860
8.70438 4.42477 5.17815 0.002356 0.183379 0.012500
6.75170 6.35721 7.89115 0.015813 0.089504 -0.137127
6.71621 16.10560 6.49927 -0.045372 -0.112701 0.234806
8.68515 6.35898 9.24722 0.026346 0.080184 0.135334
8.65299 16.12253 5.16383 -0.057372 -0.152793 -0.138572
6.73386 14.13406 7.88659 -0.020608 0.294080 -0.084989
6.73386 8.33366 6.51942 0.020015 -0.274850 0.038709
8.66732 14.13406 9.25376 -0.016274 0.371959 0.046294
8.66732 8.33366 5.15225 0.021097 -0.270855 -0.039848
6.73386 10.26713 13.35526 0.006487 -0.013890 0.043286
6.73386 12.20059 11.98809 -0.008590 0.024132 -0.045374
8.66732 10.26713 14.72243 0.008667 -0.010097 -0.039457
8.66732 12.20059 10.62092 0.002569 0.019582 0.047772
6.71581 18.01265 13.39478 0.019874 -0.046902 -0.108361
6.77205 4.42430 11.95991 0.002880 0.162736 -0.009223
8.65218 18.01651 14.67612 -0.139059 -0.038045 0.158201
8.70569 4.42449 10.64663 -0.009035 0.172253 0.009799
6.75404 6.35797 13.36040 0.020545 0.088972 -0.146406
6.71730 16.12257 11.96776 -0.036081 -0.197618 0.217065
8.68715 6.35996 14.71557 0.021426 0.072755 0.148411
8.65550 16.11977 10.63821 -0.033047 -0.177638 -0.140437
6.73386 14.13406 13.35526 0.000906 0.393503 -0.059251
6.73386 8.33366 11.98809 0.015740 -0.278138 0.029694
8.66732 14.13406 14.72243 -0.010538 0.356094 0.054124
8.66732 8.33366 10.62092 0.020619 -0.267017 -0.039073
6.23071 23.03393 7.01675 0.651390 0.444514 0.736404
7.86913 25.15980 10.93678 -0.247182 -0.943862 -0.026569
10.54469 19.67225 1.97989 -0.157031 -0.237137 0.261367
10.60318 2.87759 1.70541 -0.172933 0.146479 0.173685
0.81100 19.66160 4.23576 0.159064 -0.345812 -0.155856
0.92744 2.87996 15.43628 -0.190762 0.134699 -0.162486
10.53722 19.66325 7.45856 -0.107655 -0.294599 0.281247
10.60286 2.87710 7.17290 -0.179488 0.137136 0.182177
0.82616 19.64968 9.69258 0.083337 -0.296074 -0.239232
0.92697 2.87834 4.50008 -0.194121 0.124910 -0.164583
10.54617 19.66821 12.91342 -0.224437 -0.191636 0.292878
10.60261 2.87740 12.64044 -0.177112 0.152392 0.167509
0.81239 19.65900 15.17349 0.123596 -0.352746 -0.174405
0.92719 2.87901 9.96731 -0.184077 0.131399 -0.160134
2.80861 19.67428 1.98120 -0.125216 -0.234415 0.250364
2.86936 2.87738 1.70521 -0.173151 0.144534 0.174361
4.67693 19.66545 4.22667 0.129148 -0.311508 -0.184063
4.79464 2.87985 15.43607 -0.190083 0.130770 -0.164701
2.75213 19.56819 7.42387 -0.174453 -0.387547 0.255920
2.86915 2.87729 7.17304 -0.181335 0.133652 0.184544
4.64659 19.60449 9.77120 -0.312269 -0.125743 -0.561506
4.79389 2.87789 4.50058 -0.194668 0.122327 -0.165905
2.80859 19.67281 12.91653 -0.158753 -0.227623 0.261661
2.86865 2.87750 12.64041 -0.181150 0.148109 0.171708
4.68082 19.65918 15.17032 0.117891 -0.340215 -0.176812
4.79445 2.87728 9.96892 -0.186763 0.121023 -0.164761
6.67416 19.67316 1.97810 -0.129759 -0.245349 0.240248
6.73627 2.87726 1.70512 -0.172885 0.144753 0.174429
8.54663 19.65905 4.22767 0.136936 -0.341266 -0.193945
8.66141 2.87989 15.43599 -0.189566 0.133414 -0.163148
6.67408 19.57271 7.45950 -0.861002 0.203924 0.505283
6.73641 2.87681 7.17326 -0.179173 0.129494 0.186089
8.53305 19.65139 9.69272 0.267749 -0.523592 -0.093438
8.66077 2.87805 4.50056 -0.194471 0.123913 -0.164154
6.67020 19.66337 12.91645 -0.134949 -0.260845 0.258878
6.73577 2.87635 12.63920 -0.178566 0.143146 0.170414
8.54785 19.65352 15.17976 -0.020940 -0.262209 -0.281498
8.66125 2.87716 9.96809 -0.180447 0.127516 -0.160537
9.26060 26.05089 10.82528 0.172443 0.200820 0.228583
8.10490 24.07086 12.17041 0.001052 0.272672 -0.082476
6.45224 25.93055 11.36616 -0.503899 0.854734 -0.014267
6.30209 23.78328 5.53744 -0.490883 0.066212 -0.859453
4.90821 22.07309 7.27579 -0.157807 -0.186442 -0.182797
7.60107 22.11885 7.10542 -0.257731 0.049440 -0.123858
9.83395 20.07563 2.54335 0.205896 -0.001160 -0.432610
11.44310 2.39766 1.61084 0.131954 -0.071396 0.154512
0.15291 20.04483 3.60432 -0.001092 0.112913 0.290725
1.77768 2.41114 15.47163 0.145857 -0.064730 -0.168336
9.82800 20.05821 8.03047 0.156913 0.000451 -0.390813
11.44421 2.39957 7.07988 0.136531 -0.069374 0.154588
0.14841 20.04353 9.08357 0.120124 0.025095 0.376915
1.77875 2.41236 4.53354 0.149443 -0.066480 -0.171325
9.84008 20.08405 13.47699 0.275129 -0.034909 -0.492768
11.44324 2.39782 12.55042 0.132248 -0.065070 0.157495
0.15352 20.05013 14.54605 0.043223 0.097940 0.334776
1.77856 2.41232 10.00367 0.145974 -0.065379 -0.167857
2.09651 20.07379 2.54406 0.174343 0.014743 -0.416843
3.70961 2.39802 1.61100 0.132987 -0.071163 0.154951
4.01435 20.03708 3.59166 0.016361 0.092349 0.279075
5.64521 2.41170 15.47226 0.146826 -0.064999 -0.167741
2.08637 19.95816 8.05148 0.105209 -0.030840 -0.433296
3.71045 2.40005 7.07923 0.139426 -0.071953 0.152812
4.04701 20.03848 9.09374 0.455559 -0.180306 0.769921
5.64602 2.41250 4.53310 0.150128 -0.066329 -0.172378
2.10094 20.07777 13.48303 0.205196 0.002981 -0.436623
3.70978 2.39901 12.55085 0.137552 -0.067302 0.157946
4.01719 20.04746 14.54589 0.047354 0.089885 0.333884
5.64806 2.41476 10.00313 0.152535 -0.066299 -0.169998
5.96656 20.07202 2.54716 0.174267 0.020689 -0.406626
7.57647 2.39772 1.61100 0.132321 -0.071214 0.154981
7.88249 20.04267 3.60190 0.025215 0.089111 0.304138
9.51165 2.41099 15.47186 0.144369 -0.064471 -0.168473
5.93857 20.09471 7.92427 0.909818 -0.517468 -0.953625
7.57832 2.40070 7.07862 0.139213 -0.070546 0.152197
7.89392 20.03847 9.04610 -0.094583 0.173298 0.166179
9.51269 2.41226 4.53322 0.149619 -0.066300 -0.172145
5.96398 20.06380 13.48738 0.194972 0.018132 -0.424411
7.57810 2.39949 12.55115 0.137329 -0.065256 0.160107
7.88377 20.04653 14.55241 0.169398 0.024936 0.447281
9.51388 2.41245 10.00394 0.144851 -0.062805 -0.167508
10.58206 27.53414 10.24767 -0.313204 -0.114748 0.082856
9.61742 26.83977 8.90149 0.150627 -0.056238 0.429901
8.39614 29.08357 9.50266 0.633128 -0.172326 -0.059674
8.32775 28.41796 11.18003 0.134081 0.062249 -0.461296
7.57901 27.55847 9.80924 0.436312 0.609307 -0.151348
6.57499 27.98832 11.25178 -0.249212 -0.204178 -0.079912
5.91648 27.18214 9.78271 -0.086537 0.011451 0.390922
4.56446 28.65197 10.83100 -0.423732 0.044146 0.098334
4.50442 27.88130 12.40981 -0.080263 -0.314004 -0.278794
3.64867 27.14614 10.98857 0.176526 -0.357783 0.014626
7.46786 22.38410 13.14673 -0.032286 0.166542 -0.023761
6.44151 23.83819 13.39707 0.093845 -0.079031 -0.056425
5.16174 22.29153 11.89274 0.079514 -0.044522 0.285470
6.56990 22.10478 10.83694 -0.085614 0.021518 0.124475
5.73529 23.68383 10.97795 -0.149846 -0.183576 0.063407
9.59994 21.85565 6.87826 0.059959 0.023831 -0.113901
8.71814 21.95288 5.34774 -0.071906 0.114521 0.162270
9.95069 24.15312 5.62718 0.037146 -0.275294 -0.070066
9.36391 24.26671 7.29673 0.175305 0.012672 -0.166178
8.22006 24.42258 5.94106 0.301834 0.146414 -0.069060
2.97792 21.60914 7.78034 0.129497 0.260795 -0.138730
3.41769 23.31704 8.10650 0.116361 -0.312766 -0.095821
1.97422 23.28236 5.93434 -0.232971 -0.195313 0.512469
3.18653 22.14867 5.27494 -0.194855 0.149841 0.213715
3.64948 23.79070 5.78276 -0.692888 -0.081345 0.064386
4.70689 22.96075 4.49264 0.178986 0.146733 0.108077
4.59495 24.71671 4.89650 0.050132 -0.111262 -0.165362
4.53813 24.20468 2.70907 0.062718 0.103240 -0.393040
6.13200 23.46504 2.56963 0.067072 0.238842 0.209829
5.95069 25.24493 2.88430 0.194104 -0.137621 0.265480
6.24959 25.28890 8.12554 -0.067008 -0.217369 0.102989
5.49015 24.04383 9.15843 0.232948 0.182636 -0.274550
8.56250 24.41923 8.72271 -0.184594 0.034839 0.052004
7.89166 23.08031 9.62097 -0.051088 0.454344 -0.098848
6.35753 24.24432 8.49005 0.519812 0.249200 0.242003
7.70100 24.14133 9.34736 -0.736540 0.080536 -0.552543
9.57106 27.16521 9.97434 0.464201 -0.288861 -0.625247
8.45354 28.15885 10.10425 -0.272778 0.118385 0.285111
5.90289 27.19099 10.90148 0.649167 -0.701921 -0.404068
4.55989 27.65960 11.32168 -0.783514 0.638007 0.783048
7.00972 23.25676 12.64387 -0.067448 -0.069779 0.119226
6.06945 22.79540 11.53225 0.052369 -0.010983 -0.005712
8.79641 22.39833 6.35872 0.279805 0.026465 -0.151824
9.11591 23.89290 6.29533 -0.019645 0.019298 0.007670
3.51701 22.47627 7.37735 -0.046316 0.427962 0.511712
3.01113 22.94041 6.02928 0.104374 -0.275143 -0.009210
5.26137 23.90733 4.54019 0.243897 0.191277 0.621245
5.56185 24.24040 3.11887 0.389498 -0.063875 -0.923651
-----------------------------------------------------------------------------------
total drift: -0.353025 -0.024885 0.110511
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1485.2769013736 eV
energy without entropy= -1485.2924040083 energy(sigma->0) = -1485.28206892
d Force = 0.6538242E+00[ 0.479E+00, 0.828E+00] d Energy = 0.6531108E+00 0.713E-03
d Force =-0.1108668E+03[-0.112E+03,-0.110E+03] d Ewald =-0.1108629E+03-0.382E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.653111 1 .order -0.653824 -0.828312 -0.479336
(g-gl).g = 0.318E+01 g.g = 0.316E+01 gl.gl = 0.210E+01
g(Force) = 0.316E+01 g(Stress)= 0.000E+00 ortho =-0.104E-02
gamma = 1.51381
trial = 0.26196
opt step = 0.62177 (harmonic = 0.62177) maximal distance =0.09039149
next E = -1485.606812 (d E = -0.98302)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) : 0.3111817E+00 (-0.2412337E+02)
number of electron 961.9999610 magnetization
augmentation part -3.2751038 magnetization
free energy = -0.148496571218E+04 energy without entropy= -0.148498208799E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 2848
total energy-change (2. order) :-0.6877530E+00 (-0.7818174E+00)
number of electron 961.9999612 magnetization
augmentation part -3.3879627 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7907
0.7907
free energy = -0.148565346513E+04 energy without entropy= -0.148566995418E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
eigenvalue-minimisations : 3112
total energy-change (2. order) : 0.3185503E-01 (-0.1363341E-01)
number of electron 961.9999612 magnetization
augmentation part -3.3772939 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4122
1.1436 1.6808
free energy = -0.148562161010E+04 energy without entropy= -0.148563810203E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 4) ---------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) : 0.1397420E-01 (-0.1258268E-01)
number of electron 961.9999613 magnetization
augmentation part -3.4224614 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3119
2.0764 1.0013 0.8580
free energy = -0.148560763590E+04 energy without entropy= -0.148562415317E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 5) ---------------------------------------
eigenvalue-minimisations : 2968
total energy-change (2. order) :-0.3704307E-02 (-0.4534498E-02)
number of electron 961.9999612 magnetization
augmentation part -3.4223886 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2676
2.2362 0.9909 0.9909 0.8525
free energy = -0.148561134021E+04 energy without entropy= -0.148562784799E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 6) ---------------------------------------
eigenvalue-minimisations : 2872
total energy-change (2. order) : 0.4218120E-03 (-0.9502938E-03)
number of electron 961.9999612 magnetization
augmentation part -3.3970546 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2455
2.2886 0.9985 0.9985 0.9708 0.9708
free energy = -0.148561091839E+04 energy without entropy= -0.148562741665E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 7) ---------------------------------------
eigenvalue-minimisations : 3088
total energy-change (2. order) : 0.8960639E-04 (-0.9112747E-04)
number of electron 961.9999612 magnetization
augmentation part -3.3990745 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3286
2.5091 1.3587 1.3587 0.8389 0.9531 0.9531
free energy = -0.148561082879E+04 energy without entropy= -0.148562733340E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 8) ---------------------------------------
eigenvalue-minimisations : 2968
total energy-change (2. order) : 0.1107610E-04 (-0.4672003E-04)
number of electron 961.9999612 magnetization
augmentation part -3.4009962 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2858
2.5215 1.4162 1.4162 0.9200 0.9200 0.9034 0.9034
free energy = -0.148561081771E+04 energy without entropy= -0.148562732731E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 9) ---------------------------------------
eigenvalue-minimisations : 2952
total energy-change (2. order) :-0.2676681E-04 (-0.1096132E-04)
number of electron 961.9999612 magnetization
augmentation part -3.4009157 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2636
2.5279 1.6189 1.1274 0.8626 1.0750 1.0750 0.9110 0.9110
free energy = -0.148561084448E+04 energy without entropy= -0.148562735433E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 10) ---------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) :-0.2410127E-04 (-0.3719654E-05)
number of electron 961.9999612 magnetization
augmentation part -3.4009155 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2708
2.5549 1.9471 1.2325 1.2325 0.9216 0.9216 0.8726 0.8771 0.8771
free energy = -0.148561086858E+04 energy without entropy= -0.148562737848E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 11) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2938455E-04 (-0.7155264E-06)
number of electron 961.9999612 magnetization
augmentation part -3.4006725 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3483
2.5979 2.5781 1.4170 1.4170 0.9069 0.9069 0.8861 0.8861 0.9433 0.9433
free energy = -0.148561089796E+04 energy without entropy= -0.148562740760E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 12) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.3979497E-04 (-0.1086209E-05)
number of electron 961.9999612 magnetization
augmentation part -3.4002646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3505
2.8472 2.4689 1.5041 1.5041 0.9183 0.9183 0.9705 0.9705 0.9564 0.9564
0.8411
free energy = -0.148561093776E+04 energy without entropy= -0.148562744717E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 13) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.2880988E-04 (-0.1316742E-05)
number of electron 961.9999612 magnetization
augmentation part -3.4002244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3424
3.0680 2.5207 1.4393 1.4393 1.0180 1.0180 0.8647 0.8647 1.0784 1.0784
0.8595 0.8595
free energy = -0.148561096657E+04 energy without entropy= -0.148562747636E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 14) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1397781E-04 (-0.6278827E-06)
number of electron 961.9999612 magnetization
augmentation part -3.4004117 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3825
3.3372 2.4853 1.7712 1.2176 1.2176 0.9069 0.9069 1.1955 1.1955 0.9872
0.8701 0.9408 0.9408
free energy = -0.148561098055E+04 energy without entropy= -0.148562749051E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 15) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1246910E-04 (-0.2327056E-06)
number of electron 961.9999612 magnetization
augmentation part -3.4005262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4459
4.1488 2.4751 1.9094 1.4747 1.4747 1.1720 1.1720 0.8858 0.8858 0.9921
0.9921 0.9159 0.8722 0.8722
free energy = -0.148561099302E+04 energy without entropy= -0.148562750296E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 16) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1298922E-04 (-0.2471654E-06)
number of electron 961.9999612 magnetization
augmentation part -3.4005996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4625
4.6588 2.5022 2.0343 1.2060 1.2060 1.4560 1.4560 0.9038 0.9038 1.0399
1.0399 0.8736 0.8736 0.8913 0.8913
free energy = -0.148561100600E+04 energy without entropy= -0.148562751590E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 17) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.3871552E-05 (-0.1385367E-06)
number of electron 961.9999612 magnetization
augmentation part -3.4005996 magnetization
free energy = -0.148561100988E+04 energy without entropy= -0.148562751970E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
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E-fermi : 1.4971 XC(G=0): -6.7068 alpha+bet : -7.1565
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
18.942 26.431 -0.000 -0.000 0.000 -0.000 -0.000 0.000
26.431 36.885 -0.000 -0.000 0.000 -0.000 -0.001 0.000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 441.19772 441.19772 441.19772
Ewald 37255.12186-45845.29710 32547.70617 -568.22650 433.62754 48.47396
Hartree 48237.87185-33557.37344 45127.14687 298.59062 671.51881 140.85817
E(xc) -3543.52683 -3539.74000 -3547.41961 -4.08384 -0.96659 -0.50963
Local -97336.24059 67654.45160-89850.01553 -36.57406 -1143.22903 -217.38363
n-local 4351.16241 4341.13545 4268.93812 -18.67762 -3.81429 -1.62053
augment -574.29548 -568.87399 -542.68343 19.97840 2.16527 1.53008
Kinetic 11175.71915 10983.33827 11546.51050 320.77956 40.80238 22.42088
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 7.0100889 -91.1615004 -8.6191926 11.7865603 0.1040944 -6.2307039
in kB 1.9368840 -25.1878764 -2.3814786 3.2566206 0.0287612 -1.7215403
external PRESSURE = -8.5441570 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5798.70
direct lattice vectors reciprocal lattice vectors
11.600790000 0.000000000 0.000000000 0.086201026 0.000000000 0.000000000
0.000000000 30.467720000 0.000000000 0.000000000 0.032821622 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
11.600790000 30.467720000 16.406010000 0.086201026 0.032821622 0.060953273
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.540E+02 -.442E+02 -.308E+02 -.567E+02 0.399E+02 0.326E+02 0.270E+01 0.461E+01 -.206E+01 -.770E-04 -.288E-05 -.755E-05
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0.983E+02 -.297E+03 0.176E+03 -.103E+03 0.297E+03 -.180E+03 0.526E+01 0.302E+00 0.370E+01 0.647E-03 -.152E-03 0.524E-03
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-----------------------------------------------------------------------------------------------
-.128E+03 -.185E+02 0.855E+02 0.316E-12 -.966E-12 -.341E-12 0.128E+03 0.184E+02 -.854E+02 0.704E-02 0.152E-01 0.657E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.60079 10.26713 2.41792 0.008248 -0.007287 0.042596
10.60079 12.20059 1.05075 -0.000242 0.013159 -0.051400
0.93346 10.26713 3.78509 -0.007762 -0.008539 -0.036012
0.93346 12.20059 16.08959 -0.010735 0.024548 0.052410
10.57957 18.00675 2.46578 0.064111 0.017025 -0.384069
10.64465 4.43029 1.02091 -0.037376 -0.020457 0.190099
0.91755 18.00838 3.73296 -0.169401 0.019741 0.420911
0.97697 4.43277 16.11804 -0.012481 -0.003759 -0.180716
10.62111 6.36606 2.42658 0.012386 0.029994 -0.219996
10.58159 16.11725 1.02275 -0.052851 -0.123558 0.332355
0.95309 6.36732 3.77393 0.017567 0.025103 0.235631
0.91341 16.11592 16.10544 -0.012513 -0.109292 -0.310623
10.60079 14.13406 2.41792 -0.008053 0.368390 -0.077872
10.60079 8.33366 1.05075 0.024137 -0.242595 0.024002
0.93346 14.13406 3.78509 -0.041248 0.333022 0.025324
0.93346 8.33366 16.08959 0.018307 -0.235633 -0.034413
10.60079 10.26713 7.88659 -0.006512 -0.010107 0.040939
10.60079 12.20059 6.51942 0.000145 0.019119 -0.045635
0.93346 10.26713 9.25376 0.006985 -0.011762 -0.041616
0.93346 12.20059 5.15225 0.003242 0.016262 0.042004
10.57292 17.99541 7.93861 0.007984 -0.010792 -0.365931
10.64248 4.43084 6.48973 -0.024512 -0.022531 0.190674
0.89790 17.98462 9.21556 -0.121546 -0.020527 0.398370
0.97491 4.43097 5.18076 -0.021093 0.013487 -0.186088
10.62128 6.36560 7.89525 0.004380 0.042938 -0.219788
10.58186 16.11431 6.49245 -0.045387 -0.129088 0.309298
0.95425 6.36784 9.24314 0.022652 0.022020 0.224144
0.91103 16.11273 5.16669 -0.017666 -0.102882 -0.302026
10.60079 14.13406 7.88659 -0.022385 0.355414 -0.069043
10.60079 8.33366 6.51942 0.021886 -0.241244 0.026540
0.93346 14.13406 9.25376 -0.028858 0.343298 0.052754
0.93346 8.33366 5.15225 0.026347 -0.239494 -0.037162
10.60079 10.26713 13.35526 0.007578 -0.011408 0.034501
10.60079 12.20059 11.98809 -0.008899 0.023045 -0.037137
0.93346 10.26713 14.72243 0.010050 -0.007487 -0.030853
0.93346 12.20059 10.62092 0.001382 0.013946 0.037687
10.57836 18.00716 13.40363 0.040260 0.029437 -0.382071
10.64387 4.43159 11.95703 -0.021424 -0.034182 0.201645
0.91516 18.00767 14.66676 -0.163372 0.058210 0.438426
0.97656 4.43167 10.64960 -0.033878 0.007218 -0.197045
10.62374 6.36666 13.36386 0.011797 0.032501 -0.228371
10.57822 16.11089 11.96917 -0.052962 -0.124070 0.376507
0.95612 6.36843 14.71163 0.013461 0.013143 0.234968
0.90659 16.10599 10.65316 -0.036170 -0.121848 -0.301370
10.60079 14.13406 13.35526 -0.019741 0.338476 -0.027869
10.60079 8.33366 11.98809 0.018839 -0.242704 0.023825
0.93346 14.13406 14.72243 -0.010004 0.324872 0.056792
0.93346 8.33366 10.62092 0.021494 -0.231948 -0.035411
2.86693 10.26713 2.41792 0.010148 -0.008166 0.043181
2.86693 12.20059 1.05075 -0.003811 0.014695 -0.052425
4.80039 10.26713 3.78509 -0.007257 -0.008661 -0.036219
4.80039 12.20059 16.08959 -0.007696 0.022181 0.051906
2.84615 18.00717 2.46635 0.055179 0.005428 -0.375463
2.91067 4.43020 1.02099 -0.036921 -0.017417 0.188037
4.78534 18.00880 3.73382 -0.178549 0.025294 0.414044
4.84382 4.43262 16.11807 -0.012151 0.001383 -0.178911
2.88729 6.36606 2.42664 0.012054 0.030234 -0.219940
2.84694 16.11776 1.02317 -0.056790 -0.127105 0.331756
4.82013 6.36710 3.77385 0.017877 0.026924 0.235503
4.77946 16.11540 16.10673 -0.014104 -0.106906 -0.311788
2.86693 14.13406 2.41792 -0.010311 0.373929 -0.073895
2.86693 8.33366 1.05075 0.024063 -0.243010 0.023470
4.80039 14.13406 3.78509 -0.025070 0.334581 0.015701
4.80039 8.33366 16.08959 0.018634 -0.235565 -0.033361
2.86693 10.26713 7.88659 -0.005381 -0.014578 0.024766
2.86693 12.20059 6.51942 -0.002393 -0.001059 -0.011152
4.80039 10.26713 9.25376 0.005320 -0.014033 -0.036953
4.80039 12.20059 5.15225 0.001677 0.017086 0.044091
2.83477 17.91804 7.96415 -0.015222 0.090745 -0.550733
2.90853 4.43086 6.48983 -0.024390 -0.019345 0.190083
4.75787 17.96492 9.23780 -0.184716 0.247161 0.479864
4.84168 4.43071 5.18070 -0.020176 0.017370 -0.182901
2.88754 6.36557 7.89483 0.006436 0.042057 -0.220707
2.84599 16.07942 6.48208 -0.038569 -0.052567 0.341705
4.82105 6.36728 9.24329 0.022250 0.024622 0.222333
4.78245 16.11166 5.16637 0.003800 -0.101207 -0.272425
2.86693 14.13406 7.88659 -0.019423 0.205800 -0.062608
2.86693 8.33366 6.51942 0.022432 -0.241694 0.033247
4.80039 14.13406 9.25376 -0.023712 0.281665 0.043401
4.80039 8.33366 5.15225 0.025063 -0.240544 -0.037085
2.86693 10.26713 13.35526 0.005681 -0.010918 0.035921
2.86693 12.20059 11.98809 -0.005681 0.022515 -0.039534
4.80039 10.26713 14.72243 0.010466 -0.008279 -0.032178
4.80039 12.20059 10.62092 -0.001970 0.009199 0.026728
2.84452 18.00868 13.40174 0.039122 0.025322 -0.374206
2.90987 4.43164 11.95744 -0.021760 -0.024709 0.196433
4.78120 18.00589 14.66721 -0.157869 0.032668 0.428090
4.84276 4.43082 10.64922 -0.031244 0.020405 -0.186134
2.88996 6.36684 13.36406 0.011871 0.031691 -0.229272
2.84093 16.11214 11.96907 -0.049279 -0.129983 0.366410
4.82313 6.36843 14.71163 0.014291 0.012823 0.234824
4.77370 16.08994 10.65901 -0.015846 -0.114818 -0.275314
2.86693 14.13406 13.35526 -0.039381 0.342735 -0.027782
2.86693 8.33366 11.98809 0.019967 -0.241970 0.023089
4.80039 14.13406 14.72243 -0.014780 0.342301 0.050012
4.80039 8.33366 10.62092 0.022510 -0.234138 -0.038242
6.73386 10.26713 2.41792 0.007517 -0.007855 0.043641
6.73386 12.20059 1.05075 0.004655 0.014452 -0.052248
8.66732 10.26713 3.78509 -0.005834 -0.009310 -0.035195
8.66732 12.20059 16.08959 -0.007815 0.022882 0.050944
6.71239 18.00731 2.46410 0.050523 0.004894 -0.377496
6.77772 4.43010 1.02091 -0.037055 -0.017727 0.188399
8.65019 18.00419 3.73031 -0.173806 0.026011 0.416077
8.71088 4.43266 16.11801 -0.012006 -0.004022 -0.181085
6.75421 6.36599 2.42659 0.013031 0.030378 -0.219811
6.71366 16.11762 1.02299 -0.054190 -0.128819 0.324105
8.68707 6.36721 3.77400 0.017118 0.025362 0.235480
8.64709 16.11408 16.10671 -0.008073 -0.103175 -0.310202
6.73386 14.13406 2.41792 -0.015311 0.373478 -0.073651
6.73386 8.33366 1.05075 0.024487 -0.242798 0.023459
8.66732 14.13406 3.78509 -0.019814 0.342744 0.041265
8.66732 8.33366 16.08959 0.018527 -0.235921 -0.034833
6.73386 10.26713 7.88659 -0.006684 -0.014993 0.024227
6.73386 12.20059 6.51942 -0.002690 0.003221 -0.010590
8.66732 10.26713 9.25376 0.002901 -0.012239 -0.040770
8.66732 12.20059 5.15225 -0.001600 0.016296 0.040413
6.68394 17.94183 7.98754 0.054344 0.299234 -0.593303
6.77525 4.43053 6.48999 -0.023527 -0.014131 0.187345
8.64564 17.99051 9.20900 -0.190393 0.099092 0.430311
8.70857 4.43084 5.18091 -0.020097 0.014235 -0.185366
6.75435 6.36536 7.89476 0.005925 0.042433 -0.219275
6.71235 16.09284 6.49508 -0.042643 -0.029188 0.345386
8.68776 6.36719 9.24342 0.022315 0.022980 0.219991
8.64989 16.11323 5.16995 -0.061904 -0.093275 -0.273297
6.73386 14.13406 7.88659 -0.021715 0.239663 -0.071752
6.73386 8.33366 6.51942 0.022313 -0.242467 0.033840
8.66732 14.13406 9.25376 -0.016537 0.337287 0.051263
8.66732 8.33366 5.15225 0.023318 -0.239751 -0.037365
6.73386 10.26713 13.35526 0.007188 -0.012145 0.034063
6.73386 12.20059 11.98809 -0.008649 0.021201 -0.035553
8.66732 10.26713 14.72243 0.009567 -0.007317 -0.030748
8.66732 12.20059 10.62092 0.001782 0.015711 0.036345
6.71222 17.99940 13.40409 0.029513 0.023366 -0.383660
6.77654 4.43106 11.95702 -0.020656 -0.023600 0.195044
8.65011 18.00492 14.66784 -0.173319 0.065929 0.444821
8.71012 4.43070 10.64929 -0.032771 0.008096 -0.192916
6.75692 6.36635 13.36378 0.011882 0.033569 -0.228153
6.71459 16.11073 11.96253 -0.028954 -0.128808 0.361769
8.69000 6.36837 14.71165 0.013637 0.013210 0.234867
8.65231 16.10924 10.64617 -0.033985 -0.122529 -0.297153
6.73386 14.13406 13.35526 0.000594 0.348580 -0.051138
6.73386 8.33366 11.98809 0.018251 -0.243831 0.024237
8.66732 14.13406 14.72243 -0.012605 0.321621 0.055778
8.66732 8.33366 10.62092 0.022504 -0.234488 -0.035992
6.23715 23.04269 7.00179 0.301352 0.511704 0.820624
7.85332 25.16891 10.94128 -0.079273 -0.754175 -0.208026
10.53659 19.65408 1.95280 -0.121225 -0.308001 0.377264
10.60112 2.88583 1.73067 -0.156732 0.349517 0.024592
0.81416 19.64326 4.26788 -0.382954 -0.072159 -0.779133
0.92385 2.88844 15.41166 -0.124823 0.303630 -0.017270
10.53077 19.64273 7.43337 -0.187484 -0.281510 0.449567
10.60067 2.88541 7.19795 -0.158981 0.336830 0.031357
0.83042 19.63037 9.72065 -0.301595 -0.129925 -0.683225
0.92332 2.88653 4.47533 -0.133966 0.298411 -0.016047
10.53707 19.65102 12.88611 -0.095525 -0.335668 0.336619
10.60032 2.88595 12.66519 -0.149809 0.344798 0.022456
0.81519 19.64066 15.20568 -0.381212 -0.099219 -0.763306
0.92366 2.88746 9.94254 -0.114475 0.296547 -0.013153
2.80089 19.65618 1.95450 -0.109178 -0.303269 0.380439
2.86728 2.88564 1.73045 -0.154323 0.345977 0.025213
4.67845 19.64860 4.25680 -0.328047 -0.128384 -0.748512
4.79115 2.88834 15.41143 -0.127094 0.301991 -0.019140
2.73747 19.54134 7.38953 -0.273320 -0.438695 0.534903
2.86691 2.88562 7.19815 -0.153198 0.329659 0.032323
4.63574 19.58825 9.80247 -0.189929 -0.377407 -0.603221
4.79024 2.88610 4.47588 -0.133551 0.295445 -0.017648
2.80044 19.65498 12.88966 -0.123005 -0.296749 0.371594
2.86618 2.88618 12.66520 -0.137010 0.330905 0.025622
4.68360 19.64073 15.20166 -0.368068 -0.102133 -0.746016
4.79100 2.88579 9.94436 -0.109887 0.283613 -0.018286
6.66591 19.65474 1.95073 -0.123585 -0.304322 0.383417
6.73422 2.88551 1.73035 -0.156891 0.348932 0.025280
8.54939 19.64080 4.25793 -0.347808 -0.098867 -0.751611
8.65792 2.88833 15.41133 -0.131510 0.307770 -0.017718
6.66083 19.55947 7.42603 -0.224433 -0.544387 0.367320
6.73435 2.88514 7.19834 -0.156711 0.328917 0.034699
8.53950 19.62865 9.72704 -0.598999 0.036253 -1.056510
8.65713 2.88622 4.47587 -0.137267 0.299388 -0.015821
6.66211 19.64411 12.88948 -0.134956 -0.309298 0.383064
6.73354 2.88489 12.66377 -0.149394 0.335542 0.025148
8.54683 19.63686 15.20994 -0.280538 -0.189842 -0.653513
8.65801 2.88547 9.94347 -0.126474 0.303882 -0.014262
9.25364 26.05125 10.82571 0.045528 -0.088733 0.350800
8.09863 24.08805 12.16610 -0.041775 0.157320 0.095121
6.43394 25.93818 11.37070 -0.107159 0.451905 0.024805
6.30318 23.79364 5.51983 -0.126879 -0.112495 -0.330918
4.90984 22.08523 7.27303 0.138079 -0.126922 -0.176347
7.59325 22.12250 7.10102 -0.125605 0.005013 -0.221733
9.84476 20.07300 2.52709 0.194381 -0.016003 -0.453397
11.43707 2.40218 1.62041 0.139887 -0.080510 0.163292
0.16095 20.05235 3.61613 0.523500 -0.247438 0.817968
1.77245 2.41562 15.46206 0.107731 -0.046497 -0.180307
9.83681 20.05403 8.01698 0.251539 -0.075371 -0.487172
11.43837 2.40428 7.08948 0.138548 -0.074880 0.164233
0.15937 20.04829 9.09858 0.487272 -0.235779 0.726102
1.77360 2.41703 4.52384 0.117840 -0.052842 -0.183004
9.85289 20.08107 13.45925 0.172227 0.006116 -0.444203
11.43738 2.40232 12.56028 0.126203 -0.064948 0.167138
0.16238 20.05788 14.55918 0.532360 -0.246567 0.827151
1.77350 2.41680 9.99416 0.103907 -0.046562 -0.180314
2.10651 20.07125 2.52801 0.184939 -0.009966 -0.451042
3.70366 2.40255 1.62060 0.138161 -0.078847 0.164082
4.02274 20.04311 3.60185 0.468042 -0.205924 0.740462
5.64003 2.41622 15.46277 0.111196 -0.048582 -0.179695
2.09314 19.94230 8.03942 0.231460 -0.082332 -0.595521
3.70471 2.40473 7.08873 0.133942 -0.073962 0.163604
4.06689 20.03997 9.11653 0.362492 -0.145627 0.702728
5.64092 2.41715 4.52333 0.117077 -0.051779 -0.183932
2.11181 20.07542 13.46687 0.193608 -0.011136 -0.457204
3.70413 2.40352 12.56073 0.115212 -0.059291 0.169272
4.02597 20.05469 14.55913 0.518465 -0.239146 0.802623
5.64337 2.41930 9.99350 0.102023 -0.043869 -0.182617
5.97694 20.06950 2.53183 0.192425 -0.010590 -0.451022
7.57047 2.40223 1.62060 0.140183 -0.080199 0.163711
7.89083 20.04928 3.61385 0.496838 -0.237079 0.771852
9.50635 2.41548 15.46230 0.113706 -0.050213 -0.179946
5.95692 20.08428 7.88985 0.318110 -0.121573 -0.607538
7.57264 2.40544 7.08806 0.138806 -0.075680 0.162496
7.89732 20.04806 9.05028 0.725630 -0.404813 1.023273
9.50753 2.41691 4.52347 0.120422 -0.053595 -0.183513
5.97456 20.06070 13.47198 0.216153 -0.014229 -0.467936
7.57249 2.40408 12.56114 0.128718 -0.064230 0.169721
7.89539 20.05226 14.56869 0.427727 -0.172261 0.721655
9.50881 2.41691 9.99444 0.117544 -0.051499 -0.179049
10.59619 27.48968 10.26017 -0.023324 0.090766 0.135870
9.64630 26.83032 8.90451 0.123010 -0.210332 0.188384
8.44845 29.09313 9.49390 0.548979 -0.175792 -0.057495
8.33666 28.42677 11.15821 0.137645 0.122508 -0.126169
7.57600 27.59217 9.79692 0.463715 0.486239 -0.238637
6.56721 27.99093 11.24364 -0.227174 -0.162381 -0.004979
5.90532 27.18243 9.79549 -0.093786 -0.022084 -0.018135
4.54542 28.64122 10.83437 -0.499575 -0.233537 0.335516
4.47566 27.86152 12.41475 -0.055992 -0.177569 0.307924
3.63127 27.13653 11.00695 -0.129231 -0.573325 -0.114011
7.49248 22.40337 13.14082 -0.113152 0.119513 -0.004015
6.43496 23.83799 13.40131 0.170780 -0.085114 -0.091594
5.16495 22.28326 11.91123 0.137706 0.009711 0.267910
6.55799 22.09960 10.84631 -0.003371 -0.022716 0.046781
5.71438 23.67222 10.97761 -0.114513 -0.150228 0.076443
9.57899 21.85301 6.88587 0.161808 0.021289 -0.158366
8.71870 21.96034 5.34115 -0.106755 0.058257 0.168877
9.96333 24.14579 5.61521 -0.030931 -0.334908 -0.024100
9.38492 24.27142 7.28114 0.159761 0.019803 -0.066999
8.24350 24.44539 5.93020 0.218539 0.103079 -0.065782
3.00701 21.60433 7.80707 0.013046 0.241475 -0.170142
3.41489 23.31522 8.12202 0.176580 -0.131875 0.063080
1.93711 23.25486 5.97117 0.249626 -0.258574 0.512054
3.16311 22.16046 5.29431 -0.074634 -0.169367 -0.030896
3.60901 23.80579 5.76591 -0.612788 -0.050604 0.166675
4.70325 22.97082 4.48652 0.240088 0.091491 0.104215
4.60168 24.71014 4.88436 -0.062986 0.108382 -0.118179
4.55358 24.21139 2.70089 0.432188 0.105275 -0.326134
6.15481 23.48155 2.55608 0.307365 -0.154758 0.014033
5.97576 25.24107 2.87396 0.294170 0.128057 0.233784
6.24476 25.30398 8.11705 -0.064790 -0.389484 0.146392
5.48080 24.04591 9.15320 0.449963 0.228987 -0.494918
8.56976 24.43676 8.71859 -0.394933 -0.034721 0.252633
7.89084 23.08894 9.62755 -0.068854 0.652992 -0.158209
6.35237 24.25006 8.47313 0.505239 0.450809 0.600394
7.70269 24.15791 9.35263 -0.746053 -0.135134 -0.944088
9.59567 27.13953 9.97158 -0.527139 0.335432 -0.369069
8.46333 28.16673 10.09499 0.449708 -0.198416 -0.098562
5.90920 27.18103 10.90008 -0.651333 -0.153537 0.304552
4.52725 27.64520 11.34695 0.570642 0.883559 -0.364012
7.01157 23.26648 12.64376 -0.089470 -0.081447 0.124681
6.06651 22.79483 11.53808 -0.053015 -0.056923 0.098327
8.78910 22.40007 6.35415 0.339505 0.111109 -0.115989
9.12411 23.89458 6.28652 0.082598 0.006318 -0.057959
3.52722 22.48070 7.40026 -0.149051 0.381466 -0.098956
3.00196 22.94264 6.04229 -0.547139 -0.057267 0.443456
5.27411 23.90858 4.54420 0.163409 0.197055 -0.342913
5.59477 24.24225 3.10253 -0.634483 -0.040414 -0.223205
-----------------------------------------------------------------------------------
total drift: -0.462805 -0.119691 0.142010
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1485.6110098761 eV
energy without entropy= -1485.6275197019 energy(sigma->0) = -1485.61651315
d Force = 0.3349224E+00[ 0.115E-01, 0.658E+00] d Energy = 0.3341085E+00 0.814E-03
d Force =-0.1558130E+03[-0.158E+03,-0.154E+03] d Ewald =-0.1558026E+03-0.104E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) :-0.3488731E+00 (-0.9157459E+01)
number of electron 961.9999710 magnetization
augmentation part -3.3164416 magnetization
free energy = -0.148595987912E+04 energy without entropy= -0.148597583071E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 2792
total energy-change (2. order) :-0.2556231E+00 (-0.2925071E+00)
number of electron 961.9999710 magnetization
augmentation part -3.3352204 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8293
0.8293
free energy = -0.148621550224E+04 energy without entropy= -0.148623146666E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 3128
total energy-change (2. order) : 0.1313462E-01 (-0.8692665E-02)
number of electron 961.9999710 magnetization
augmentation part -3.3601687 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2141
1.2141 1.2141
free energy = -0.148620236763E+04 energy without entropy= -0.148621835095E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 4) ---------------------------------------
eigenvalue-minimisations : 3064
total energy-change (2. order) : 0.5536745E-02 (-0.2444188E-02)
number of electron 961.9999709 magnetization
augmentation part -3.3594845 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3457
2.0798 0.9787 0.9787
free energy = -0.148619683088E+04 energy without entropy= -0.148621281752E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 5) ---------------------------------------
eigenvalue-minimisations : 3040
total energy-change (2. order) :-0.1342219E-02 (-0.1961990E-02)
number of electron 961.9999709 magnetization
augmentation part -3.3497681 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2910
2.2260 0.9068 1.0157 1.0157
free energy = -0.148619817310E+04 energy without entropy= -0.148621414760E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 6) ---------------------------------------
eigenvalue-minimisations : 2992
total energy-change (2. order) : 0.2576515E-03 (-0.3720472E-03)
number of electron 961.9999709 magnetization
augmentation part -3.3504692 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2792
2.3765 0.8977 0.8977 1.1120 1.1120
free energy = -0.148619791545E+04 energy without entropy= -0.148621389279E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 7) ---------------------------------------
eigenvalue-minimisations : 2832
total energy-change (2. order) :-0.3776120E-04 (-0.1277125E-03)
number of electron 961.9999709 magnetization
augmentation part -3.3537918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2938
2.3422 1.2918 1.2918 0.8083 1.0145 1.0145
free energy = -0.148619795321E+04 energy without entropy= -0.148621392950E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 8) ---------------------------------------
eigenvalue-minimisations : 3104
total energy-change (2. order) : 0.5370196E-04 (-0.1605600E-04)
number of electron 961.9999709 magnetization
augmentation part -3.3529956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3233
2.5308 1.4435 1.4435 1.0336 1.0336 0.8892 0.8892
free energy = -0.148619789951E+04 energy without entropy= -0.148621387360E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 9) ---------------------------------------
eigenvalue-minimisations : 2992
total energy-change (2. order) :-0.2876937E-04 (-0.1885610E-04)
number of electron 961.9999709 magnetization
augmentation part -3.3531364 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2288
2.4806 1.4058 1.4058 0.9832 0.9832 0.9304 0.9304 0.7106
free energy = -0.148619792828E+04 energy without entropy= -0.148621390173E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 10) ---------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) :-0.1643607E-04 (-0.5576254E-05)
number of electron 961.9999709 magnetization
augmentation part -3.3523852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2272
2.5246 1.9220 0.9133 0.9133 1.0475 1.0475 0.9236 0.9236 0.8292
free energy = -0.148619794471E+04 energy without entropy= -0.148621391805E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 11) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2239281E-04 (-0.1375599E-05)
number of electron 961.9999709 magnetization
augmentation part -3.3523996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3076
2.6084 2.2516 1.2913 1.2913 0.9811 0.9811 0.9978 0.9978 0.9107 0.7650
free energy = -0.148619796711E+04 energy without entropy= -0.148621393991E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 12) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) :-0.4116354E-04 (-0.2799872E-05)
number of electron 961.9999709 magnetization
augmentation part -3.3528461 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3233
2.9648 2.4414 1.4265 1.4265 0.9222 0.9222 0.9921 0.9921 0.8949 0.7868
0.7868
free energy = -0.148619800827E+04 energy without entropy= -0.148621398070E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 13) ---------------------------------------
eigenvalue-minimisations : 2344
total energy-change (2. order) :-0.2381665E-04 (-0.1661137E-05)
number of electron 961.9999709 magnetization
augmentation part -3.3527393 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3675
3.6030 2.4524 1.4191 1.4191 1.0298 1.0298 1.0746 1.0746 0.8547 0.8547
0.8723 0.7263
free energy = -0.148619803209E+04 energy without entropy= -0.148621400409E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 14) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.1808009E-04 (-0.1984352E-05)
number of electron 961.9999709 magnetization
augmentation part -3.3524117 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3695
3.9119 2.5084 1.3728 1.3728 1.0275 1.0275 0.9689 0.9689 1.1036 1.1036
0.8540 0.7919 0.7919
free energy = -0.148619805017E+04 energy without entropy= -0.148621402191E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 15) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.4419606E-05 (-0.5238300E-06)
number of electron 961.9999709 magnetization
augmentation part -3.3524117 magnetization
free energy = -0.148619805459E+04 energy without entropy= -0.148621402638E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
1 -87.7168 2 -87.7144 3 -87.7177 4 -87.7129 5 -87.7672
6 -87.8437 7 -87.7619 8 -87.8413 9 -87.6192 10 -87.6199
11 -87.6176 12 -87.6145 13 -87.7331 14 -87.7215 15 -87.7303
16 -87.7205 17 -87.7177 18 -87.7200 19 -87.7156 20 -87.7207
21 -87.7395 22 -87.8487 23 -87.7098 24 -87.8458 25 -87.6212
26 -87.6141 27 -87.6175 28 -87.6188 29 -87.7362 30 -87.7209
31 -87.7367 32 -87.7195 33 -87.7181 34 -87.7191 35 -87.7168
36 -87.7203 37 -87.7470 38 -87.8472 39 -87.7311 40 -87.8453
41 -87.6213 42 -87.5854 43 -87.6181 44 -87.5876 45 -87.7165
46 -87.7205 47 -87.7210 48 -87.7202 49 -87.7184 50 -87.7182
51 -87.7172 52 -87.7191 53 -87.7757 54 -87.8446 55 -87.7658
56 -87.8427 57 -87.6198 58 -87.6225 59 -87.6177 60 -87.6152
61 -87.7365 62 -87.7221 63 -87.7279 64 -87.7212 65 -87.7091
66 -87.7076 67 -87.7115 68 -87.7201 69 -87.6462 70 -87.8472
71 -87.6503 72 -87.8465 73 -87.6187 74 -87.5711 75 -87.6174
76 -87.6180 77 -87.7117 78 -87.7163 79 -87.7259 80 -87.7188
81 -87.7186 82 -87.7194 83 -87.7184 84 -87.7146 85 -87.7560
86 -87.8478 87 -87.7377 88 -87.8476 89 -87.6217 90 -87.5984
91 -87.6188 92 -87.5626 93 -87.7194 94 -87.7209 95 -87.7300
96 -87.7188 97 -87.7181 98 -87.7177 99 -87.7172 100 -87.7125
101 -87.7710 102 -87.8447 103 -87.7546 104 -87.8416 105 -87.6199
106 -87.6227 107 -87.6177 108 -87.6126 109 -87.7365 110 -87.7221
111 -87.7325 112 -87.7204 113 -87.7090 114 -87.7078 115 -87.7152
116 -87.7206 117 -87.5968 118 -87.8486 119 -87.6738 120 -87.8465
121 -87.6191 122 -87.5612 123 -87.6184 124 -87.6191 125 -87.7054
126 -87.7165 127 -87.7301 128 -87.7192 129 -87.7177 130 -87.7184
131 -87.7165 132 -87.7184 133 -87.7445 134 -87.8492 135 -87.7295
136 -87.8484 137 -87.6219 138 -87.6002 139 -87.6179 140 -87.5877
141 -87.7208 142 -87.7205 143 -87.7213 144 -87.7205 145 -87.8444
146 -87.6953 147 -74.6843 148 -74.7468 149 -74.6218 150 -74.7490
151 -74.6721 152 -74.7559 153 -74.6207 154 -74.7591 155 -74.6478
156 -74.7458 157 -74.5763 158 -74.7609 159 -74.7073 160 -74.7487
161 -74.6169 162 -74.7520 163 -74.5630 164 -74.7547 165 -74.4825
166 -74.7612 167 -74.6626 168 -74.7484 169 -74.5964 170 -74.7691
171 -74.6935 172 -74.7488 173 -74.6215 174 -74.7496 175 -74.3429
176 -74.7592 177 -74.5000 178 -74.7602 179 -74.6560 180 -74.7520
181 -74.5775 182 -74.7686 183 -74.1827 184 -73.8160 185 -74.2809
186 -74.3863 187 -74.3605 188 -73.9965 189 -38.7269 190 -38.8245
191 -38.5369 192 -38.8190 193 -38.6786 194 -38.8362 195 -38.5429
196 -38.8310 197 -38.7048 198 -38.8220 199 -38.4923 200 -38.8345
201 -38.7502 202 -38.8274 203 -38.5574 204 -38.8226 205 -38.6379
206 -38.8375 207 -38.6155 208 -38.8330 209 -38.7007 210 -38.8265
211 -38.5198 212 -38.8456 213 -38.7305 214 -38.8262 215 -38.5545
216 -38.8184 217 -38.4392 218 -38.8430 219 -38.2157 220 -38.8311
221 -38.6986 222 -38.8298 223 -38.5571 224 -38.8410 225 -35.8557
226 -35.9075 227 -35.9320 228 -35.8852 229 -36.1013 230 -35.8289
231 -35.9845 232 -35.8475 233 -35.8224 234 -35.7325 235 -35.4183
236 -35.2954 237 -35.3385 238 -35.2077 239 -35.3967 240 -35.5077
241 -35.3189 242 -35.5709 243 -35.5670 244 -35.3975 245 -35.8637
246 -35.8949 247 -35.6628 248 -35.6201 249 -35.8764 250 -35.8021
251 -35.9636 252 -35.7911 253 -35.7737 254 -35.7333 255 -35.5339
256 -35.4432 257 -35.4258 258 -35.2241 259 -52.1134 260 -51.9145
261 -53.8102 262 -52.4290 263 -53.7042 264 -52.4080 265 -53.3347
266 -51.8948 267 -53.3767 268 -52.0289 269 -53.7328 270 -52.2088
271 -53.6962 272 -52.3795
E-fermi : 1.5306 XC(G=0): -6.7055 alpha+bet : -7.1565
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.4712 2.00000
2 -19.3236 2.00000
3 -19.2374 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
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-.663E+02 -.645E+02 0.273E+02 0.701E+02 0.658E+02 -.300E+02 -.417E+01 -.127E+01 0.289E+01 0.410E-03 0.295E-03 -.554E-04
-.345E+02 -.295E+01 -.219E+02 0.354E+02 -.149E+01 0.230E+02 -.973E+00 0.497E+01 -.133E+01 0.230E-03 0.612E-04 0.138E-03
0.788E+02 -.281E+03 0.188E+02 -.783E+02 0.278E+03 -.207E+02 -.132E+00 0.249E+01 0.239E+01 -.120E-03 0.732E-03 -.128E-03
-.839E+02 -.195E+03 -.639E+01 0.835E+02 0.196E+03 0.872E+01 -.137E+00 -.131E+01 -.298E+01 0.717E-03 0.108E-02 0.238E-03
-.190E+03 -.142E+03 0.746E+02 0.192E+03 0.147E+03 -.782E+02 -.275E+01 -.491E+01 0.383E+01 -.356E-03 -.114E-02 0.281E-03
-.308E+02 -.139E+03 0.245E+02 0.314E+02 0.139E+03 -.245E+02 0.287E-01 0.138E+00 -.265E+00 0.290E-03 -.144E-02 -.118E-03
0.983E+02 -.169E+03 -.928E+01 -.100E+03 0.175E+03 0.756E+01 0.118E+01 -.561E+01 0.204E+01 0.171E-03 -.382E-04 -.862E-04
0.165E+03 -.594E+02 -.775E+02 -.165E+03 0.580E+02 0.778E+02 0.406E+00 0.154E+01 -.871E+00 0.685E-03 -.131E-02 -.266E-03
0.426E+02 -.159E+03 -.234E+03 -.473E+02 0.155E+03 0.236E+03 0.458E+01 0.368E+01 -.285E+01 0.151E-03 0.647E-03 0.157E-02
0.124E+03 -.168E+03 -.786E+02 -.124E+03 0.168E+03 0.783E+02 -.273E+00 0.223E+00 0.366E+00 -.463E-03 0.901E-03 0.219E-03
-.191E+03 -.231E+03 0.131E+03 0.197E+03 0.231E+03 -.135E+03 -.575E+01 -.154E+00 0.396E+01 0.942E-03 0.106E-02 -.480E-03
-.165E+03 -.342E+03 0.115E+03 0.165E+03 0.342E+03 -.115E+03 0.749E+00 0.767E-01 0.115E+00 0.815E-03 0.174E-02 -.315E-03
0.197E+03 -.302E+03 -.692E+02 -.204E+03 0.302E+03 0.699E+02 0.694E+01 -.893E+00 -.115E+01 0.136E-03 0.434E-03 0.319E-03
0.176E+03 -.316E+03 0.108E+03 -.176E+03 0.316E+03 -.109E+03 -.443E+00 0.744E-01 0.471E+00 -.138E-03 0.740E-03 -.232E-03
0.101E+03 -.297E+03 0.179E+03 -.106E+03 0.297E+03 -.183E+03 0.512E+01 0.187E+00 0.371E+01 -.382E-03 0.473E-03 -.119E-02
-.747E+01 -.280E+03 0.208E+03 0.865E+01 0.280E+03 -.207E+03 -.167E+01 -.607E-01 -.230E+00 0.538E-03 0.193E-03 -.340E-03
-----------------------------------------------------------------------------------------------
-.127E+03 -.236E+02 0.869E+02 -.563E-12 0.625E-11 0.568E-13 0.126E+03 0.235E+02 -.868E+02 0.144E-01 0.313E-01 -.278E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.60079 10.26713 2.41792 0.008734 -0.006188 0.040526
10.60079 12.20059 1.05075 -0.001337 0.011159 -0.048636
0.93346 10.26713 3.78509 -0.007606 -0.007793 -0.034704
0.93346 12.20059 16.08959 -0.012172 0.024017 0.051638
10.57852 17.99930 2.46513 0.016826 -0.032875 -0.342696
10.64685 4.43383 1.02242 -0.040326 0.005653 0.180770
0.91383 18.00232 3.73497 -0.136795 -0.033942 0.374810
0.97956 4.43662 16.11660 -0.031885 -0.006837 -0.175223
10.62290 6.37151 2.42516 0.007472 -0.001539 -0.183603
10.57883 16.10885 1.02421 -0.044006 -0.086879 0.292670
0.95492 6.37254 3.77530 0.019221 0.003648 0.206275
0.91112 16.10887 16.10396 -0.019623 -0.074474 -0.263855
10.60079 14.13406 2.41792 -0.010277 0.327363 -0.059617
10.60079 8.33366 1.05075 0.024936 -0.211652 0.009785
0.93346 14.13406 3.78509 -0.044311 0.296965 0.004017
0.93346 8.33366 16.08959 0.019461 -0.205839 -0.019874
10.60079 10.26713 7.88659 -0.006018 -0.009297 0.038731
10.60079 12.20059 6.51942 -0.000601 0.016876 -0.042459
0.93346 10.26713 9.25376 0.007413 -0.011040 -0.039919
0.93346 12.20059 5.15225 0.002686 0.015776 0.040915
10.57007 17.98669 7.93841 -0.032963 -0.067398 -0.318449
10.64473 4.43447 6.49131 -0.036065 -0.004397 0.177107
0.89284 17.97544 9.21841 -0.079610 -0.058381 0.339829
0.97711 4.43481 5.17939 -0.037400 0.009742 -0.182257
10.62293 6.37119 7.89391 0.005642 0.015864 -0.185213
10.57913 16.10515 6.49335 -0.039909 -0.086259 0.273944
0.95622 6.37314 9.24443 0.012403 -0.006491 0.189534
0.90821 16.10543 5.16513 -0.019350 -0.074429 -0.260697
10.60079 14.13406 7.88659 -0.024640 0.313362 -0.049744
10.60079 8.33366 6.51942 0.022546 -0.210139 0.012013
0.93346 14.13406 9.25376 -0.031344 0.305088 0.035257
0.93346 8.33366 5.15225 0.027423 -0.209888 -0.022934
10.60079 10.26713 13.35526 0.007987 -0.010563 0.032823
10.60079 12.20059 11.98809 -0.009302 0.021641 -0.035364
0.93346 10.26713 14.72243 0.010391 -0.006416 -0.029574
0.93346 12.20059 10.62092 0.000762 0.012292 0.035374
10.57697 18.00007 13.40295 -0.012664 -0.018648 -0.337777
10.64621 4.43506 11.95855 -0.034675 -0.012475 0.188154
0.91123 18.00200 14.66880 -0.125920 -0.021178 0.381960
0.97867 4.43548 10.64802 -0.039554 0.008938 -0.188369
10.62563 6.37222 13.36223 0.006807 0.001263 -0.194625
10.57503 16.10194 11.97267 -0.041673 -0.085891 0.322459
0.95804 6.37367 14.71308 0.005882 -0.005670 0.195472
0.90303 16.09709 10.65367 -0.035997 -0.082257 -0.263464
10.60079 14.13406 13.35526 -0.024123 0.288788 0.000548
10.60079 8.33366 11.98809 0.019981 -0.210780 0.008362
0.93346 14.13406 14.72243 -0.010317 0.288575 0.038130
0.93346 8.33366 10.62092 0.022580 -0.202102 -0.021415
2.86693 10.26713 2.41792 0.010639 -0.007254 0.041081
2.86693 12.20059 1.05075 -0.004330 0.013030 -0.049685
4.80039 10.26713 3.78509 -0.006923 -0.007976 -0.034715
4.80039 12.20059 16.08959 -0.008096 0.021260 0.050876
2.84494 17.99941 2.46593 0.006840 -0.033737 -0.337229
2.91287 4.43379 1.02247 -0.039955 0.006326 0.179940
4.78145 18.00240 3.73550 -0.143479 -0.021053 0.373594
4.84641 4.43657 16.11667 -0.031467 -0.005075 -0.175148
2.88909 6.37150 2.42523 0.007147 -0.001193 -0.183499
2.84399 16.10939 1.02469 -0.048127 -0.091238 0.291428
4.82198 6.37232 3.77521 0.019027 0.005805 0.207761
4.77701 16.10829 16.10536 -0.021575 -0.072606 -0.263267
2.86693 14.13406 2.41792 -0.013156 0.333667 -0.055462
2.86693 8.33366 1.05075 0.024879 -0.212085 0.009207
4.80039 14.13406 3.78509 -0.024033 0.297779 -0.004886
4.80039 8.33366 16.08959 0.019845 -0.205775 -0.018913
2.86693 10.26713 7.88659 -0.004983 -0.014075 0.021981
2.86693 12.20059 6.51942 -0.003045 -0.004318 -0.006548
4.80039 10.26713 9.25376 0.005583 -0.013374 -0.035138
4.80039 12.20059 5.15225 0.000812 0.016559 0.042631
2.83118 17.90729 7.96192 -0.031303 -0.003027 -0.469108
2.91077 4.43453 6.49142 -0.035798 -0.005218 0.177765
4.75160 17.95879 9.24392 -0.130777 0.115481 0.367114
4.84387 4.43462 5.17938 -0.036480 0.010729 -0.180632
2.88924 6.37113 7.89343 0.005919 0.013267 -0.187785
2.84331 16.06851 6.48290 -0.030977 -0.002753 0.291426
4.82298 6.37258 9.24459 0.012247 -0.003107 0.187585
4.78055 16.10415 5.16495 -0.008089 -0.069307 -0.223886
2.86693 14.13406 7.88659 -0.021926 0.152473 -0.036857
2.86693 8.33366 6.51942 0.023200 -0.210537 0.018888
4.80039 14.13406 9.25376 -0.025404 0.240375 0.023278
4.80039 8.33366 5.15225 0.025943 -0.210966 -0.023043
2.86693 10.26713 13.35526 0.006195 -0.010079 0.034102
2.86693 12.20059 11.98809 -0.006232 0.021117 -0.037518
4.80039 10.26713 14.72243 0.010626 -0.007143 -0.030925
4.80039 12.20059 10.62092 -0.002833 0.007232 0.024256
2.84302 18.00169 13.40117 -0.014405 -0.031850 -0.328154
2.91222 4.43526 11.95890 -0.035678 -0.010783 0.186344
4.77729 17.99961 14.66904 -0.123547 -0.033214 0.376770
4.84488 4.43491 10.64781 -0.034426 0.014042 -0.182141
2.89186 6.37241 13.36242 0.006737 0.000878 -0.195231
2.83711 16.10326 11.97233 -0.034819 -0.091412 0.316913
4.82508 6.37367 14.71307 0.006450 -0.005716 0.195229
4.77087 16.07972 10.66055 -0.015818 -0.054406 -0.237934
2.86693 14.13406 13.35526 -0.043946 0.295131 -0.000069
2.86693 8.33366 11.98809 0.020968 -0.209959 0.007715
4.80039 14.13406 14.72243 -0.016171 0.306953 0.031017
4.80039 8.33366 10.62092 0.023628 -0.204219 -0.024417
6.73386 10.26713 2.41792 0.007940 -0.006856 0.041406
6.73386 12.20059 1.05075 0.004369 0.012892 -0.049501
8.66732 10.26713 3.78509 -0.005655 -0.008662 -0.033689
8.66732 12.20059 16.08959 -0.008366 0.022061 0.050071
6.71099 17.99952 2.46336 0.000253 -0.036578 -0.341960
6.77992 4.43370 1.02238 -0.039663 0.006478 0.180227
8.64627 17.99784 3.73180 -0.136868 -0.035513 0.368670
8.71348 4.43651 16.11656 -0.031470 -0.006501 -0.175446
6.75602 6.37142 2.42517 0.008031 -0.000973 -0.183445
6.71071 16.10920 1.02428 -0.042920 -0.093330 0.286420
8.68890 6.37242 3.77538 0.018851 0.004024 0.206101
8.64485 16.10695 16.10531 -0.018492 -0.065906 -0.263457
6.73386 14.13406 2.41792 -0.018242 0.332154 -0.056241
6.73386 8.33366 1.05075 0.025307 -0.211869 0.009339
8.66732 14.13406 3.78509 -0.022514 0.309813 0.023853
8.66732 8.33366 16.08959 0.019670 -0.206149 -0.020430
6.73386 10.26713 7.88659 -0.006372 -0.014140 0.022472
6.73386 12.20059 6.51942 -0.003221 0.001296 -0.008223
8.66732 10.26713 9.25376 0.003307 -0.011352 -0.039625
8.66732 12.20059 5.15225 -0.002145 0.015712 0.038766
6.68157 17.93574 7.98616 -0.026314 0.244863 -0.524707
6.77750 4.43428 6.49155 -0.034813 -0.002617 0.176290
8.64062 17.98468 9.21206 -0.157986 -0.016210 0.345248
8.71074 4.43470 5.17957 -0.035854 0.010248 -0.181902
6.75602 6.37091 7.89339 0.006325 0.012881 -0.187127
6.70936 16.08475 6.49815 -0.035716 0.004677 0.288435
8.68969 6.37246 9.24469 0.012597 -0.002878 0.186695
8.64703 16.10617 5.16921 -0.075109 -0.065506 -0.235598
6.73386 14.13406 7.88659 -0.024177 0.194709 -0.045881
6.73386 8.33366 6.51942 0.023059 -0.211323 0.019099
8.66732 14.13406 9.25376 -0.017774 0.300313 0.031890
8.66732 8.33366 5.15225 0.024331 -0.210184 -0.023298
6.73386 10.26713 13.35526 0.007721 -0.011404 0.032157
6.73386 12.20059 11.98809 -0.009301 0.019734 -0.033300
8.66732 10.26713 14.72243 0.009833 -0.006051 -0.029428
8.66732 12.20059 10.62092 0.001274 0.014537 0.035267
6.71055 17.99187 13.40347 -0.013231 -0.040018 -0.333454
6.77889 4.43472 11.95844 -0.035097 -0.009320 0.184542
8.64609 17.99905 14.67006 -0.136168 -0.010563 0.389885
8.71224 4.43454 10.64777 -0.036852 0.012140 -0.183283
6.75884 6.37189 13.36212 0.007704 0.001950 -0.193241
6.71250 16.10157 11.96523 -0.025552 -0.091803 0.319373
8.69191 6.37361 14.71309 0.006196 -0.005565 0.195550
8.64986 16.10097 10.64613 -0.038979 -0.076393 -0.255650
6.73386 14.13406 13.35526 0.000031 0.301547 -0.024408
6.73386 8.33366 11.98809 0.019207 -0.211897 0.008971
8.66732 14.13406 14.72243 -0.013597 0.284369 0.037343
8.66732 8.33366 10.62092 0.023477 -0.204810 -0.021942
6.24585 23.05616 7.00607 -0.067179 0.458073 0.410846
7.84260 25.16220 10.94062 -0.044595 -0.170503 -0.386962
10.52981 19.63827 1.94270 0.146601 -0.374822 0.131643
10.59736 2.89638 1.74615 0.154276 0.143586 -0.038940
0.80987 19.63114 4.27451 -0.045174 -0.193561 -0.407948
0.91969 2.89839 15.39667 0.160468 0.134136 0.028105
10.52389 19.62593 7.42556 0.098323 -0.337894 0.169439
10.59680 2.89581 7.21342 0.151802 0.137226 -0.033284
0.82810 19.61674 9.72640 0.057210 -0.275426 -0.318652
0.91898 2.89623 4.46029 0.159233 0.129780 0.033268
10.53009 19.63535 12.87523 0.180907 -0.416405 0.073753
10.59654 2.89661 12.68034 0.153204 0.139925 -0.034901
0.81073 19.62811 15.21261 -0.030622 -0.218049 -0.377444
0.91971 2.89729 9.92754 0.160061 0.134167 0.032207
2.79452 19.64048 1.94468 0.141560 -0.367526 0.150789
2.86355 2.89615 1.74592 0.154089 0.144334 -0.038736
4.67407 19.63647 4.26274 -0.005741 -0.242828 -0.396638
4.78702 2.89828 15.39641 0.160161 0.134494 0.028066
2.72431 19.51824 7.37764 0.020972 -0.451932 0.204080
2.86311 2.89590 7.21366 0.153041 0.136505 -0.033877
4.62619 19.57247 9.81144 0.255351 -0.596123 -0.008108
4.78590 2.89576 4.46085 0.158551 0.131118 0.031940
2.79359 19.63955 12.87960 0.144901 -0.363496 0.118776
2.86250 2.89670 12.68041 0.154798 0.139960 -0.033324
4.67934 19.62806 15.20836 -0.015616 -0.223506 -0.370765
4.78718 2.89544 9.92940 0.159695 0.135789 0.029364
6.65899 19.63884 1.94057 0.127631 -0.365625 0.151046
6.73047 2.89605 1.74583 0.154077 0.145389 -0.038676
8.54544 19.62831 4.26389 -0.009803 -0.209725 -0.385230
8.65372 2.89833 15.39633 0.159727 0.134480 0.027959
6.64930 19.54279 7.41196 0.477317 -0.976206 -0.116195
6.73059 2.89540 7.21389 0.151460 0.137320 -0.033125
8.53370 19.61565 9.73053 -0.252704 -0.030191 -0.636088
8.65275 2.89592 4.46087 0.158696 0.130050 0.032980
6.65510 19.62763 12.87954 0.129443 -0.352434 0.124704
6.72980 2.89540 12.67884 0.152281 0.140664 -0.033454
8.54170 19.62386 15.21743 0.085720 -0.317415 -0.257339
8.65405 2.89533 9.92855 0.158296 0.137437 0.030627
9.25023 26.05005 10.83162 -0.144608 -0.224697 0.256055
8.09422 24.10085 12.16506 -0.106302 -0.063125 0.265523
6.42128 25.95001 11.37381 0.238511 -0.184122 0.123628
6.30179 23.79801 5.50398 0.278511 -0.224392 0.276354
4.91304 22.09043 7.26853 0.262529 0.075804 -0.142424
7.58657 22.12476 7.09482 0.106029 -0.008304 -0.259643
9.85434 20.07117 2.51008 -0.057769 0.107153 -0.254511
11.43572 2.40358 1.62876 -0.160463 0.101789 0.210755
0.17419 20.05286 3.63636 0.187407 -0.066818 0.499577
1.77107 2.41755 15.45345 -0.163102 0.112193 -0.204652
9.84612 20.05032 8.00107 -0.021055 0.055651 -0.265517
11.43712 2.40588 7.09786 -0.160012 0.104360 0.210995
0.17376 20.04733 9.11923 0.130104 -0.043169 0.409347
1.77243 2.41896 4.51510 -0.161187 0.109506 -0.206720
9.86332 20.07938 13.44151 -0.091022 0.143567 -0.231999
11.43591 2.40396 12.56886 -0.164036 0.110159 0.211364
0.17625 20.05854 14.58035 0.182414 -0.052173 0.499681
1.77215 2.41873 9.98558 -0.158610 0.107227 -0.204145
2.11546 20.06958 2.51116 -0.050037 0.101758 -0.265440
3.70233 2.40400 1.62897 -0.159645 0.101616 0.210957
4.03529 20.04340 3.61986 0.150348 -0.038704 0.441093
5.63873 2.41815 15.45420 -0.161625 0.110842 -0.204510
2.10092 19.93149 8.02262 -0.043689 0.084996 -0.335142
3.70344 2.40633 7.09703 -0.160255 0.102394 0.210234
4.08461 20.03852 9.14146 -0.078986 0.198022 0.177493
5.63976 2.41910 4.51453 -0.160764 0.109744 -0.207030
2.12142 20.07383 13.44985 -0.059406 0.114729 -0.255647
3.70261 2.40526 12.56936 -0.164102 0.108845 0.211764
4.03957 20.05515 14.57997 0.168880 -0.050359 0.480607
5.64222 2.42131 9.98481 -0.156074 0.105674 -0.204949
5.98623 20.06782 2.51540 -0.042981 0.102760 -0.261854
7.56914 2.40364 1.62897 -0.160207 0.102005 0.210833
7.90381 20.04940 3.63342 0.159372 -0.058506 0.460949
9.50501 2.41735 15.45370 -0.162837 0.111704 -0.204739
5.97301 20.07609 7.85951 -0.364442 0.382426 -0.172527
7.57147 2.40706 7.09631 -0.157734 0.101410 0.209702
7.91104 20.04726 9.06927 0.380057 -0.213848 0.682976
9.50639 2.41883 4.51469 -0.161252 0.110331 -0.206968
5.98436 20.05862 13.45524 -0.034117 0.105028 -0.265461
7.57121 2.40578 12.56984 -0.160916 0.109031 0.212447
7.90922 20.05290 14.59004 0.063221 0.031688 0.381678
9.50767 2.41875 9.98588 -0.155407 0.107286 -0.203102
10.60426 27.46459 10.26983 -0.072011 0.151481 0.074103
9.66553 26.82129 8.90935 0.074635 -0.324490 -0.117054
8.48853 29.09600 9.48774 0.511907 -0.187223 -0.051407
8.34421 28.43400 11.14315 0.158060 0.130419 0.049933
7.58167 27.62012 9.78573 0.287561 0.321049 -0.300221
6.55891 27.98987 11.23870 -0.213987 -0.145535 0.006733
5.89714 27.18224 9.80283 -0.121192 -0.035138 -0.156366
4.52601 28.63104 10.84179 -0.475880 0.084618 0.220962
4.45759 27.84684 12.42265 -0.011796 -0.084212 0.440797
3.61879 27.12155 11.01609 0.150503 -0.364469 -0.020941
7.50536 22.41681 13.13722 -0.114255 0.017268 0.045636
6.43379 23.83649 13.40237 0.146467 -0.029697 -0.030502
5.16909 22.27847 11.92660 0.120599 0.010403 0.260119
6.55082 22.09614 10.85266 0.035865 -0.048854 0.016242
5.70005 23.66287 10.97864 -0.102889 -0.106165 0.083322
9.56908 21.85177 6.88786 0.244884 0.002954 -0.150413
8.71732 21.96573 5.33994 -0.104402 0.001282 0.078923
9.97038 24.13602 5.60767 -0.003451 -0.325422 -0.044102
9.40003 24.27456 7.27076 0.153379 0.021173 -0.015948
8.26103 24.46068 5.92266 0.137989 0.071493 -0.077321
3.02459 21.60534 7.82029 -0.051643 0.231661 -0.163923
3.41607 23.31201 8.13231 0.192660 0.101805 0.238962
1.91897 23.23427 6.00141 0.180062 -0.207440 0.493020
3.14792 22.16477 5.30538 -0.060987 -0.208171 -0.007057
3.57497 23.81399 5.75853 -0.559471 -0.038234 0.204173
4.70495 22.97830 4.48455 0.236005 0.064227 0.077641
4.60468 24.70797 4.87520 -0.110498 0.205546 -0.106469
4.56977 24.21709 2.69075 0.263262 0.090631 -0.415639
6.17339 23.48891 2.54822 0.313826 -0.247944 -0.024560
5.99548 25.24083 2.87155 0.252230 0.121335 0.213449
6.24084 25.30671 8.11433 -0.054832 -0.225081 0.113484
5.48246 24.05084 9.14210 0.398213 0.213875 -0.425050
8.56773 24.44667 8.72020 -0.402783 -0.023765 0.218560
7.88924 23.10461 9.62893 -0.099451 0.533980 -0.197953
6.35743 24.26075 8.47271 0.361273 0.318644 0.459203
7.69168 24.16564 9.34057 -0.516646 -0.040192 -0.649788
9.60187 27.12960 9.96399 -0.550399 0.426219 0.191013
8.47643 28.16824 10.08787 0.650003 -0.064430 -0.277729
5.90248 27.17260 10.90415 -0.803101 0.434318 0.312826
4.51696 27.65084 11.35618 0.354927 0.155152 -0.569274
7.01124 23.27097 12.64570 -0.047955 -0.047275 -0.006463
6.06390 22.79357 11.54314 -0.046497 -0.076258 0.144949
8.79020 22.40289 6.34955 0.157114 0.156577 0.008792
9.13034 23.89569 6.28032 0.135930 -0.009869 -0.033848
3.53091 22.48949 7.41234 -0.063070 0.046222 -0.388169
2.98767 22.94305 6.05720 -0.466203 -0.051382 0.391982
5.28435 23.91250 4.54107 -0.186178 0.107748 -0.702415
5.60421 24.24270 3.08918 -0.485548 0.072939 0.122674
-----------------------------------------------------------------------------------
total drift: -0.467818 -0.104915 0.144193
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1486.1980545869 eV
energy without entropy= -1486.2140263829 energy(sigma->0) = -1486.20337852
d Force = 0.5862803E+00[ 0.431E+00, 0.742E+00] d Energy = 0.5870447E+00-0.764E-03
d Force =-0.2031559E+03[-0.204E+03,-0.202E+03] d Ewald =-0.2031619E+03 0.596E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.587045 1 .order -0.586280 -0.741988 -0.430573
(g-gl).g = 0.204E+01 g.g = 0.220E+01 gl.gl = 0.316E+01
g(Force) = 0.220E+01 g(Stress)= 0.000E+00 ortho = 0.318E-01
gamma = 0.64352
trial = 0.33392
opt step = 0.79562 (harmonic = 0.79562) maximal distance =0.09550360
next E = -1486.494953 (d E = -0.88394)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 1) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) : 0.1629323E+00 (-0.1747086E+02)
number of electron 962.0000055 magnetization
augmentation part -3.2327069 magnetization
free energy = -0.148603511785E+04 energy without entropy= -0.148605039691E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
eigenvalue-minimisations : 2808
total energy-change (2. order) :-0.4888342E+00 (-0.5589351E+00)
number of electron 962.0000052 magnetization
augmentation part -3.2553798 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8269
0.8269
free energy = -0.148652395200E+04 energy without entropy= -0.148653923963E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.2620483E-01 (-0.1697834E-01)
number of electron 962.0000051 magnetization
augmentation part -3.2893197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2120
1.2120 1.2120
free energy = -0.148649774717E+04 energy without entropy= -0.148651306219E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 4) ---------------------------------------
eigenvalue-minimisations : 3064
total energy-change (2. order) : 0.1103136E-01 (-0.4848541E-02)
number of electron 962.0000052 magnetization
augmentation part -3.2974583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3460
2.0803 0.9789 0.9789
free energy = -0.148648671581E+04 energy without entropy= -0.148650205427E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 5) ---------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) :-0.2447218E-02 (-0.3702754E-02)
number of electron 962.0000052 magnetization
augmentation part -3.2877330 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3005
2.2246 0.9050 1.0362 1.0362
free energy = -0.148648916303E+04 energy without entropy= -0.148650448277E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 6) ---------------------------------------
eigenvalue-minimisations : 2984
total energy-change (2. order) : 0.4660986E-03 (-0.7495039E-03)
number of electron 962.0000052 magnetization
augmentation part -3.2843660 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2845
2.3770 0.9064 0.9064 1.1164 1.1164
free energy = -0.148648869693E+04 energy without entropy= -0.148650401464E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 7) ---------------------------------------
eigenvalue-minimisations : 2872
total energy-change (2. order) :-0.6763190E-04 (-0.2318639E-03)
number of electron 962.0000052 magnetization
augmentation part -3.2887069 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2912
2.3405 1.2537 1.2537 0.8120 1.0435 1.0435
free energy = -0.148648876456E+04 energy without entropy= -0.148650408058E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 8) ---------------------------------------
eigenvalue-minimisations : 3152
total energy-change (2. order) : 0.1036354E-03 (-0.2896660E-04)
number of electron 962.0000052 magnetization
augmentation part -3.2873438 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3266
2.5178 1.4490 1.4490 1.0468 1.0468 0.8884 0.8884
free energy = -0.148648866093E+04 energy without entropy= -0.148650397358E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 9) ---------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) :-0.4358040E-04 (-0.3162127E-04)
number of electron 962.0000052 magnetization
augmentation part -3.2874369 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2495
2.4774 1.4319 1.4319 1.0036 1.0036 0.9360 0.9360 0.7759
free energy = -0.148648870451E+04 energy without entropy= -0.148650401691E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 10) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.3271361E-04 (-0.1094000E-04)
number of electron 962.0000052 magnetization
augmentation part -3.2867825 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2327
2.5124 1.9135 0.9446 0.9446 1.0593 1.0593 0.9043 0.9043 0.8520
free energy = -0.148648873722E+04 energy without entropy= -0.148650404962E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 11) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) :-0.3878590E-04 (-0.2103042E-05)
number of electron 962.0000052 magnetization
augmentation part -3.2867726 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3344
2.6501 2.3248 1.3297 1.3297 0.9885 0.9885 1.0233 1.0233 0.8897 0.7966
free energy = -0.148648877601E+04 energy without entropy= -0.148650408766E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 12) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.7603550E-04 (-0.4188955E-05)
number of electron 962.0000052 magnetization
augmentation part -3.2871937 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3621
3.1401 2.4772 1.4524 1.4524 0.9479 0.9479 1.0232 1.0232 0.8933 0.8129
0.8129
free energy = -0.148648885204E+04 energy without entropy= -0.148650416297E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 13) ---------------------------------------
eigenvalue-minimisations : 2648
total energy-change (2. order) :-0.4391206E-04 (-0.3407669E-05)
number of electron 962.0000052 magnetization
augmentation part -3.2871691 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3878
3.7434 2.4654 1.4859 1.4859 1.0265 1.0265 1.0145 1.0145 0.8960 0.8960
0.8874 0.7113
free energy = -0.148648889596E+04 energy without entropy= -0.148650420646E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 14) ---------------------------------------
eigenvalue-minimisations : 2560
total energy-change (2. order) :-0.2701506E-04 (-0.3356927E-05)
number of electron 962.0000052 magnetization
augmentation part -3.2866866 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3797
4.0579 2.5038 1.4113 1.4113 1.0077 1.0077 0.9089 0.9089 1.1099 1.1099
0.8425 0.8284 0.8284
free energy = -0.148648892297E+04 energy without entropy= -0.148650423330E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 15) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.7427880E-05 (-0.6353998E-06)
number of electron 962.0000052 magnetization
augmentation part -3.2866866 magnetization
free energy = -0.148648893040E+04 energy without entropy= -0.148650424073E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
1 -87.6799 2 -87.6775 3 -87.6815 4 -87.6771 5 -87.7315
6 -87.8144 7 -87.7328 8 -87.8122 9 -87.5823 10 -87.5806
11 -87.5810 12 -87.5781 13 -87.6931 14 -87.6825 15 -87.6919
16 -87.6818 17 -87.6811 18 -87.6842 19 -87.6790 20 -87.6854
21 -87.7037 22 -87.8196 23 -87.6761 24 -87.8169 25 -87.5842
26 -87.5744 27 -87.5807 28 -87.5809 29 -87.6975 30 -87.6818
31 -87.6998 32 -87.6808 33 -87.6820 34 -87.6838 35 -87.6807
36 -87.6848 37 -87.7175 38 -87.8171 39 -87.7055 40 -87.8154
41 -87.5839 42 -87.5478 43 -87.5812 44 -87.5499 45 -87.6770
46 -87.6817 47 -87.6830 48 -87.6814 49 -87.6818 50 -87.6820
51 -87.6809 52 -87.6835 53 -87.7385 54 -87.8153 55 -87.7326
56 -87.8133 57 -87.5830 58 -87.5831 59 -87.5810 60 -87.5789
61 -87.6971 62 -87.6832 63 -87.6893 64 -87.6824 65 -87.6720
66 -87.6711 67 -87.6750 68 -87.6847 69 -87.6007 70 -87.8181
71 -87.6220 72 -87.8175 73 -87.5817 74 -87.5271 75 -87.5806
76 -87.5793 77 -87.6717 78 -87.6771 79 -87.6888 80 -87.6801
81 -87.6823 82 -87.6838 83 -87.6823 84 -87.6789 85 -87.7247
86 -87.8178 87 -87.7118 88 -87.8174 89 -87.5844 90 -87.5598
91 -87.5819 92 -87.5266 93 -87.6789 94 -87.6819 95 -87.6925
96 -87.6799 97 -87.6812 98 -87.6807 99 -87.6808 100 -87.6761
101 -87.7331 102 -87.8153 103 -87.7247 104 -87.8122 105 -87.5828
106 -87.5830 107 -87.5810 108 -87.5761 109 -87.6961 110 -87.6830
111 -87.6943 112 -87.6816 113 -87.6727 114 -87.6726 115 -87.6792
116 -87.6852 117 -87.5678 118 -87.8195 119 -87.6501 120 -87.8175
121 -87.5823 122 -87.5212 123 -87.5816 124 -87.5809 125 -87.6671
126 -87.6777 127 -87.6945 128 -87.6804 129 -87.6814 130 -87.6830
131 -87.6802 132 -87.6836 133 -87.7143 134 -87.8187 135 -87.7040
136 -87.8179 137 -87.5845 138 -87.5615 139 -87.5809 140 -87.5553
141 -87.6806 142 -87.6815 143 -87.6828 144 -87.6819 145 -87.9472
146 -87.7998 147 -74.6736 148 -74.7230 149 -74.6346 150 -74.7211
151 -74.6724 152 -74.7309 153 -74.6297 154 -74.7302 155 -74.6489
156 -74.7223 157 -74.5988 158 -74.7312 159 -74.6908 160 -74.7241
161 -74.6166 162 -74.7227 163 -74.5550 164 -74.7284 165 -74.5160
166 -74.7311 167 -74.6591 168 -74.7225 169 -74.6165 170 -74.7353
171 -74.6762 172 -74.7241 173 -74.6363 174 -74.7217 175 -74.3486
176 -74.7318 177 -74.5443 178 -74.7311 179 -74.6619 180 -74.7251
181 -74.6016 182 -74.7378 183 -74.1593 184 -73.9988 185 -74.3620
186 -74.4279 187 -74.3696 188 -74.1170 189 -38.8882 190 -38.6919
191 -38.7981 192 -38.6931 193 -38.8747 194 -38.7025 195 -38.8074
196 -38.7011 197 -38.8874 198 -38.6929 199 -38.7720 200 -38.7097
201 -38.8952 202 -38.6945 203 -38.7887 204 -38.6945 205 -38.8285
206 -38.7035 207 -38.9962 208 -38.7025 209 -38.8714 210 -38.6983
211 -38.7934 212 -38.7181 213 -38.8719 214 -38.6927 215 -38.8117
216 -38.6906 217 -38.8688 218 -38.7074 219 -38.5370 220 -38.7005
221 -38.8774 222 -38.6978 223 -38.8459 224 -38.7120 225 -35.8477
226 -36.1147 227 -35.9058 228 -35.9467 229 -36.1601 230 -35.7501
231 -35.9884 232 -35.9765 233 -35.8704 234 -35.5705 235 -35.6030
236 -35.4824 237 -35.4815 238 -35.3622 239 -35.5566 240 -35.6702
241 -35.4920 242 -35.6986 243 -35.6946 244 -35.5398 245 -35.9186
246 -36.1115 247 -35.7243 248 -35.6474 249 -35.8670 250 -35.7293
251 -35.9346 252 -35.8634 253 -35.8121 254 -35.7098 255 -35.7421
256 -35.6324 257 -35.5721 258 -35.4120 259 -52.2501 260 -52.0660
261 -53.8203 262 -52.4348 263 -53.6970 264 -52.3850 265 -53.4793
266 -52.0469 267 -53.5012 268 -52.1619 269 -53.7844 270 -52.2615
271 -53.6855 272 -52.3613
E-fermi : 1.5783 XC(G=0): -6.7032 alpha+bet : -7.1565
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.5663 2.00000
2 -19.4688 2.00000
3 -19.2993 2.00000
4 -19.2784 2.00000
5 -19.2573 2.00000
6 -19.1457 2.00000
7 -19.1356 2.00000
8 -19.1258 2.00000
9 -19.1223 2.00000
10 -19.1044 2.00000
11 -19.0686 2.00000
12 -19.0425 2.00000
13 -19.0193 2.00000
14 -19.0152 2.00000
15 -18.9741 2.00000
16 -18.9739 2.00000
17 -18.9494 2.00000
18 -18.9490 2.00000
19 -18.9448 2.00000
20 -18.9446 2.00000
21 -18.9187 2.00000
22 -18.8692 2.00000
23 -18.8689 2.00000
24 -18.8663 2.00000
25 -18.8657 2.00000
26 -18.8656 2.00000
27 -18.8621 2.00000
28 -18.8599 2.00000
29 -18.8572 2.00000
30 -18.8535 2.00000
31 -18.8515 2.00000
32 -18.8421 2.00000
33 -18.8400 2.00000
34 -18.8399 2.00000
35 -18.8355 2.00000
36 -18.8036 2.00000
37 -18.7904 2.00000
38 -18.7459 2.00000
39 -18.7342 2.00000
40 -18.7095 2.00000
41 -18.6535 2.00000
42 -18.6142 2.00000
43 -12.7670 2.00000
44 -12.7258 2.00000
45 -12.4071 2.00000
46 -12.3664 2.00000
47 -12.3216 2.00000
48 -12.2286 2.00000
49 -12.1040 2.00000
50 -10.2457 2.00000
51 -9.8820 2.00000
52 -9.8723 2.00000
53 -9.7785 2.00000
54 -9.7759 2.00000
55 -9.6805 2.00000
56 -9.5270 2.00000
57 -9.4414 2.00000
58 -9.4376 2.00000
59 -9.4072 2.00000
60 -9.3871 2.00000
61 -9.3183 2.00000
62 -9.3173 2.00000
63 -9.0130 2.00000
64 -9.0047 2.00000
65 -9.0021 2.00000
66 -8.9753 2.00000
67 -8.9748 2.00000
68 -8.9087 2.00000
69 -8.9079 2.00000
70 -8.9063 2.00000
71 -8.9054 2.00000
72 -8.8546 2.00000
73 -8.7696 2.00000
74 -8.7630 2.00000
75 -8.6019 2.00000
76 -8.5998 2.00000
77 -8.5976 2.00000
78 -8.5967 2.00000
79 -8.5374 2.00000
80 -8.5343 2.00000
81 -8.5304 2.00000
82 -8.5229 2.00000
83 -8.4053 2.00000
84 -8.4009 2.00000
85 -8.2423 2.00000
86 -8.2418 2.00000
87 -8.2389 2.00000
88 -8.2353 2.00000
89 -8.2331 2.00000
90 -8.2264 2.00000
91 -8.0805 2.00000
92 -8.0697 2.00000
93 -8.0643 2.00000
94 -8.0208 2.00000
95 -8.0156 2.00000
96 -7.9931 2.00000
97 -7.9871 2.00000
98 -7.8971 2.00000
99 -7.8955 2.00000
100 -7.8949 2.00000
101 -7.8855 2.00000
102 -7.7754 2.00000
103 -7.7746 2.00000
104 -7.7710 2.00000
105 -7.7675 2.00000
106 -7.6826 2.00000
107 -7.6788 2.00000
108 -7.6772 2.00000
109 -7.6660 2.00000
110 -7.4360 2.00000
111 -7.4127 2.00000
112 -7.4081 2.00000
113 -7.4073 2.00000
114 -7.4026 2.00000
115 -7.3841 2.00000
116 -7.3735 2.00000
117 -7.3347 2.00000
118 -7.3345 2.00000
119 -7.3124 2.00000
120 -7.3090 2.00000
121 -7.3075 2.00000
122 -7.3004 2.00000
123 -7.1632 2.00000
124 -7.1474 2.00000
125 -7.0015 2.00000
126 -6.9603 2.00000
127 -6.9596 2.00000
128 -6.9588 2.00000
129 -6.9536 2.00000
130 -6.9148 2.00000
131 -6.9076 2.00000
132 -6.9000 2.00000
133 -6.8969 2.00000
134 -6.8946 2.00000
135 -6.8619 2.00000
136 -6.8362 2.00000
137 -6.7812 2.00000
138 -6.7542 2.00000
139 -6.7446 2.00000
140 -6.7404 2.00000
141 -6.7385 2.00000
142 -6.7342 2.00000
143 -6.7150 2.00000
144 -6.6907 2.00000
145 -6.6714 2.00000
146 -6.4233 2.00000
147 -6.3945 2.00000
148 -6.3900 2.00000
149 -6.3782 2.00000
150 -6.2631 2.00000
151 -6.1056 2.00000
152 -6.0546 2.00000
153 -6.0451 2.00000
154 -5.9384 2.00000
155 -5.9144 2.00000
156 -5.9001 2.00000
157 -5.8896 2.00000
158 -5.8855 2.00000
159 -5.8569 2.00000
160 -5.8201 2.00000
161 -5.8199 2.00000
162 -5.7846 2.00000
163 -5.7581 2.00000
164 -5.7558 2.00000
165 -5.7435 2.00000
166 -5.7343 2.00000
167 -5.7272 2.00000
168 -5.7260 2.00000
169 -5.7010 2.00000
170 -5.6933 2.00000
171 -5.5591 2.00000
172 -5.5352 2.00000
173 -5.5174 2.00000
174 -5.4771 2.00000
175 -5.4389 2.00000
176 -5.4367 2.00000
177 -5.3435 2.00000
178 -5.3325 2.00000
179 -5.2184 2.00000
180 -5.1750 2.00000
181 -5.1682 2.00000
182 -5.1671 2.00000
183 -5.1615 2.00000
184 -5.1549 2.00000
185 -5.1494 2.00000
186 -5.1493 2.00000
187 -5.1086 2.00000
188 -5.1059 2.00000
189 -5.1030 2.00000
190 -5.0973 2.00000
191 -5.0766 2.00000
192 -5.0566 2.00000
193 -5.0522 2.00000
194 -5.0462 2.00000
195 -5.0317 2.00000
196 -5.0021 2.00000
197 -4.9760 2.00000
198 -4.9736 2.00000
199 -4.9206 2.00000
200 -4.9166 2.00000
201 -4.8579 2.00000
202 -4.8524 2.00000
203 -4.8494 2.00000
204 -4.8475 2.00000
205 -4.8399 2.00000
206 -4.8351 2.00000
207 -4.8208 2.00000
208 -4.7510 2.00000
209 -4.6445 2.00000
210 -4.5142 2.00000
211 -4.5129 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 441.19772 441.19772 441.19772
Ewald 37603.14106-46430.82708 33272.79621 -633.85965 438.59396 50.81279
Hartree 48724.78571-34190.42426 45773.41792 284.62485 684.97227 123.30167
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Kinetic 11206.42948 10982.80549 11549.96826 334.20601 43.11429 23.70559
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Total 2.1001362 -72.8807079 2.2425269 9.5683597 -1.2719512 -0.4429028
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VOLUME and BASIS-vectors are now :
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-----------------------------------------------------------------------------------------------
-.126E+03 -.309E+02 0.886E+02 0.185E-12 0.182E-11 -.171E-12 0.126E+03 0.308E+02 -.885E+02 0.186E-01 0.420E-01 -.583E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.60079 10.26713 2.41792 0.009065 -0.004713 0.037876
10.60079 12.20059 1.05075 -0.003157 0.008300 -0.044566
0.93346 10.26713 3.78509 -0.007685 -0.006804 -0.032609
0.93346 12.20059 16.08959 -0.014509 0.023168 0.050753
10.57707 17.98899 2.46423 -0.052595 -0.105512 -0.291853
10.64988 4.43872 1.02452 -0.044246 0.024033 0.168475
0.90868 17.99395 3.73773 -0.082298 -0.107576 0.308256
0.98314 4.44195 16.11460 -0.054494 -0.007770 -0.169657
10.62538 6.37903 2.42320 -0.000297 -0.040875 -0.140102
10.57501 16.09722 1.02624 -0.029202 -0.023753 0.235627
0.95745 6.37976 3.77719 0.011036 -0.030628 0.157209
0.90795 16.09912 16.10190 -0.028540 -0.028664 -0.199105
10.60079 14.13406 2.41792 -0.013543 0.268565 -0.032546
10.60079 8.33366 1.05075 0.025645 -0.167872 -0.010388
0.93346 14.13406 3.78509 -0.048691 0.245456 -0.026371
0.93346 8.33366 16.08959 0.020629 -0.163728 0.001166
10.60079 10.26713 7.88659 -0.005679 -0.008231 0.035876
10.60079 12.20059 6.51942 -0.001925 0.013682 -0.037799
0.93346 10.26713 9.25376 0.007712 -0.010092 -0.037276
0.93346 12.20059 5.15225 0.001558 0.014972 0.039580
10.56613 17.97465 7.93814 -0.088115 -0.165907 -0.248405
10.64785 4.43948 6.49350 -0.052892 0.008497 0.164555
0.88583 17.96275 9.22235 -0.040399 -0.110368 0.272263
0.98016 4.44011 5.17750 -0.053317 0.002788 -0.178248
10.62521 6.37891 7.89205 0.006967 -0.025141 -0.143191
10.57535 16.09248 6.49460 -0.034831 -0.021783 0.228580
0.95894 6.38048 9.24622 -0.000808 -0.043326 0.141248
0.90431 16.09534 5.16297 -0.019511 -0.029349 -0.190649
10.60079 14.13406 7.88659 -0.027953 0.252972 -0.021045
10.60079 8.33366 6.51942 0.023070 -0.166114 -0.008615
0.93346 14.13406 9.25376 -0.034919 0.250748 0.010000
0.93346 8.33366 5.15225 0.028489 -0.168063 -0.002342
10.60079 10.26713 13.35526 0.008212 -0.009438 0.030713
10.60079 12.20059 11.98809 -0.010174 0.019619 -0.032660
0.93346 10.26713 14.72243 0.010562 -0.004979 -0.027507
0.93346 12.20059 10.62092 -0.000450 0.009863 0.032333
10.57505 17.99028 13.40201 -0.082601 -0.088735 -0.269977
10.64945 4.43986 11.96066 -0.052938 0.014209 0.172213
0.90579 17.99416 14.67162 -0.072380 -0.115106 0.310087
0.98158 4.44075 10.64585 -0.048234 0.008490 -0.181259
10.62825 6.37992 13.35996 0.002774 -0.044689 -0.140180
10.57063 16.08957 11.97750 -0.033352 -0.022719 0.242113
0.96070 6.38091 14.71508 0.007264 -0.039754 0.150316
0.89812 16.08478 10.65437 -0.033029 -0.026078 -0.201836
10.60079 14.13406 13.35526 -0.030265 0.216878 0.042447
10.60079 8.33366 11.98809 0.021154 -0.165545 -0.013606
0.93346 14.13406 14.72243 -0.010968 0.236812 0.011546
0.93346 8.33366 10.62092 0.023653 -0.159924 -0.001125
2.86693 10.26713 2.41792 0.010976 -0.006040 0.038383
2.86693 12.20059 1.05075 -0.005347 0.010625 -0.045636
4.80039 10.26713 3.78509 -0.006756 -0.007073 -0.032351
4.80039 12.20059 16.08959 -0.009009 0.019858 0.049624
2.84328 17.98869 2.46535 -0.061844 -0.091762 -0.293630
2.91591 4.43875 1.02452 -0.044006 0.021455 0.169392
4.77607 17.99356 3.73784 -0.087848 -0.084115 0.314400
4.85000 4.44202 16.11472 -0.054005 -0.010678 -0.172037
2.89156 6.37904 2.42327 -0.000611 -0.040388 -0.139930
2.83992 16.09781 1.02679 -0.033558 -0.029364 0.233501
4.82453 6.37953 3.77709 0.010841 -0.028246 0.158795
4.77362 16.09845 16.10346 -0.031009 -0.031930 -0.198971
2.86693 14.13406 2.41792 -0.017275 0.275886 -0.028155
2.86693 8.33366 1.05075 0.025612 -0.168330 -0.011029
4.80039 14.13406 3.78509 -0.022855 0.245167 -0.034355
4.80039 8.33366 16.08959 0.021088 -0.163674 0.001996
2.86693 10.26713 7.88659 -0.004778 -0.013467 0.018310
2.86693 12.20059 6.51942 -0.004247 -0.008969 0.000123
4.80039 10.26713 9.25376 0.005651 -0.012515 -0.032335
4.80039 12.20059 5.15225 -0.000737 0.015698 0.040789
2.82621 17.89243 7.95884 -0.059250 -0.151777 -0.359881
2.91388 4.43962 6.49363 -0.052477 0.002178 0.167007
4.74293 17.95030 9.25238 -0.060660 -0.056529 0.205191
4.84689 4.44002 5.17757 -0.054672 0.000155 -0.179526
2.89159 6.37882 7.89149 0.005575 -0.025007 -0.141800
2.83962 16.05344 6.48403 -0.016592 0.066361 0.217258
4.82567 6.37992 9.24638 -0.000614 -0.038827 0.139058
4.77792 16.09378 5.16299 -0.018085 -0.026453 -0.154665
2.86693 14.13406 7.88659 -0.025509 0.075499 0.001693
2.86693 8.33366 6.51942 0.023870 -0.166436 -0.001505
4.80039 14.13406 9.25376 -0.027923 0.181676 -0.005879
4.80039 8.33366 5.15225 0.026740 -0.169182 -0.002703
2.86693 10.26713 13.35526 0.006561 -0.008961 0.031805
2.86693 12.20059 11.98809 -0.007304 0.019110 -0.034485
4.80039 10.26713 14.72243 0.010554 -0.005615 -0.028890
4.80039 12.20059 10.62092 -0.004390 0.004360 0.021012
2.84095 17.99204 13.40037 -0.081967 -0.104777 -0.265735
2.91546 4.44028 11.96092 -0.054927 0.005170 0.175276
4.77188 17.99093 14.67158 -0.076719 -0.117113 0.313367
4.84782 4.44056 10.64587 -0.042933 -0.001804 -0.182835
2.89450 6.38012 13.36017 0.003266 -0.043293 -0.141149
2.83182 16.09098 11.97683 -0.018008 -0.035585 0.238877
4.82779 6.38090 14.71506 0.007475 -0.039410 0.149936
4.76696 16.06560 10.66269 -0.021176 0.018482 -0.191028
2.86693 14.13406 13.35526 -0.050313 0.226258 0.040748
2.86693 8.33366 11.98809 0.021945 -0.164601 -0.014139
4.80039 14.13406 14.72243 -0.018287 0.256534 0.003942
4.80039 8.33366 10.62092 0.024749 -0.161936 -0.004360
6.73386 10.26713 2.41792 0.008184 -0.005523 0.038530
6.73386 12.20059 1.05075 0.003662 0.010634 -0.045454
8.66732 10.26713 3.78509 -0.005704 -0.007813 -0.031313
8.66732 12.20059 16.08959 -0.009497 0.020808 0.049041
6.70907 17.98877 2.46233 -0.066730 -0.098369 -0.291291
6.78296 4.43866 1.02442 -0.043125 0.022209 0.169573
8.64083 17.98906 3.73386 -0.078979 -0.118010 0.303175
8.71708 4.44184 16.11455 -0.054155 -0.006666 -0.169693
6.75852 6.37894 2.42321 0.000145 -0.040048 -0.139979
6.70664 16.09757 1.02607 -0.025898 -0.032233 0.230420
8.69144 6.37962 3.77728 0.010782 -0.030089 0.157011
8.64175 16.09709 16.10336 -0.027872 -0.022684 -0.197238
6.73386 14.13406 2.41792 -0.022463 0.272977 -0.030371
6.73386 8.33366 1.05075 0.026047 -0.168110 -0.010698
8.66732 14.13406 3.78509 -0.026483 0.262971 -0.000899
8.66732 8.33366 16.08959 0.020822 -0.164074 0.000421
6.73386 10.26713 7.88659 -0.006280 -0.013020 0.020254
6.73386 12.20059 6.51942 -0.004268 -0.001441 -0.004709
8.66732 10.26713 9.25376 0.003580 -0.010176 -0.037723
8.66732 12.20059 5.15225 -0.003249 0.014772 0.036656
6.67829 17.92732 7.98425 -0.129594 0.167380 -0.434659
6.78060 4.43946 6.49370 -0.052455 0.001846 0.166784
8.63368 17.97661 9.21628 -0.121213 -0.172631 0.230015
8.71375 4.44003 5.17772 -0.053262 0.003293 -0.179119
6.75834 6.37859 7.89149 0.005481 -0.023490 -0.140597
6.70523 16.07356 6.50238 -0.024321 0.063197 0.213106
8.69234 6.37975 9.24645 0.000101 -0.038971 0.139178
8.64309 16.09641 5.16818 -0.088697 -0.025805 -0.175015
6.73386 14.13406 7.88659 -0.027700 0.129921 -0.007846
6.73386 8.33366 6.51942 0.023701 -0.167243 -0.001830
8.66732 14.13406 9.25376 -0.019680 0.247720 0.004213
8.66732 8.33366 5.15225 0.025313 -0.168414 -0.002931
6.73386 10.26713 13.35526 0.008114 -0.010434 0.029729
6.73386 12.20059 11.98809 -0.010498 0.017621 -0.029927
8.66732 10.26713 14.72243 0.009901 -0.004351 -0.027305
8.66732 12.20059 10.62092 0.000220 0.012769 0.033905
6.70824 17.98145 13.40261 -0.066833 -0.131329 -0.265798
6.78214 4.43978 11.96041 -0.051583 0.006159 0.174009
8.64053 17.99095 14.67312 -0.083059 -0.108138 0.311392
8.71517 4.43985 10.64566 -0.044824 0.011241 -0.177143
6.76149 6.37956 13.35982 0.002392 -0.043210 -0.139259
6.70962 16.08892 11.96897 -0.026165 -0.029196 0.253289
8.69457 6.38084 14.71508 0.007768 -0.039592 0.150643
8.64648 16.08955 10.64608 -0.045235 -0.019613 -0.200790
6.73386 14.13406 13.35526 -0.000983 0.233563 0.015019
6.73386 8.33366 11.98809 0.020131 -0.166647 -0.012725
8.66732 14.13406 14.72243 -0.015172 0.231283 0.011045
8.66732 8.33366 10.62092 0.024395 -0.162880 -0.001602
6.25788 23.07479 7.01200 -0.582464 0.371617 -0.141196
7.82778 25.15292 10.93970 -0.012292 0.635853 -0.667698
10.52043 19.61641 1.92873 0.517584 -0.493828 -0.221145
10.59217 2.91098 1.76755 0.559560 -0.131524 -0.132344
0.80395 19.61438 4.28367 0.462422 -0.426932 0.151470
0.91394 2.91215 15.37596 0.533794 -0.092534 0.099462
10.51439 19.60271 7.41477 0.502898 -0.445414 -0.232068
10.59145 2.91018 7.23480 0.557397 -0.128490 -0.129721
0.82490 19.59790 9.73436 0.598967 -0.547270 0.228468
0.91298 2.90965 4.43949 0.541464 -0.092373 0.107534
10.52045 19.61368 12.86018 0.562343 -0.553248 -0.299085
10.59131 2.91135 12.70128 0.548133 -0.131496 -0.118689
0.80455 19.61076 15.22220 0.497298 -0.454336 0.202241
0.91425 2.91088 9.90679 0.521312 -0.082623 0.101562
2.78571 19.61877 1.93110 0.488037 -0.478537 -0.177456
2.85840 2.91068 1.76732 0.556245 -0.125016 -0.132995
4.66802 19.61970 4.27095 0.474961 -0.462591 0.129964
4.78131 2.91201 15.37564 0.535696 -0.088747 0.101855
2.70611 19.48630 7.36119 0.430257 -0.503965 -0.279638
2.85785 2.91012 7.23511 0.553419 -0.119964 -0.132633
4.61300 19.55065 9.82383 0.903558 -1.034169 0.911702
4.77991 2.90912 4.44006 0.539216 -0.086193 0.107131
2.78411 19.61821 12.86568 0.516438 -0.479241 -0.237586
2.85741 2.91124 12.70145 0.536558 -0.112827 -0.119746
4.67344 19.61055 15.21762 0.513615 -0.461411 0.193640
4.78188 2.90878 9.90871 0.514926 -0.061451 0.103389
6.64942 19.61686 1.92651 0.472584 -0.473598 -0.181259
6.72529 2.91063 1.76722 0.559254 -0.126479 -0.132985
8.53998 19.61103 4.27213 0.498143 -0.425493 0.166144
8.64791 2.91215 15.37557 0.540324 -0.096683 0.099605
6.63335 19.51974 7.39250 1.576781 -1.786499 -0.871991
6.72539 2.90960 7.23537 0.554664 -0.117203 -0.134193
8.52568 19.59767 9.73534 0.283345 -0.202085 0.014878
8.64669 2.90933 4.44014 0.543920 -0.093750 0.107088
6.64542 19.60483 12.86580 0.491958 -0.431183 -0.239424
6.72463 2.90993 12.69969 0.545845 -0.117754 -0.119461
8.53461 19.60588 15.22779 0.633302 -0.572507 0.339833
8.64856 2.90895 9.90791 0.532219 -0.084807 0.101041
9.24550 26.04838 10.83979 -0.392122 -0.400476 0.115106
8.08812 24.11854 12.16362 -0.188896 -0.389935 0.535707
6.40378 25.96638 11.37812 0.739816 -1.157662 0.315588
6.29987 23.80406 5.48207 0.911493 -0.365604 1.144797
4.91747 22.09763 7.26232 0.417189 0.353799 -0.089722
7.57732 22.12788 7.08626 0.422280 -0.032891 -0.308480
9.86760 20.06864 2.48655 -0.407564 0.307389 0.033643
11.43385 2.40552 1.64030 -0.549409 0.346804 0.280414
0.19249 20.05356 3.66433 -0.318667 0.250965 0.007272
1.76916 2.42022 15.44153 -0.517272 0.326364 -0.242991
9.85900 20.04519 7.97907 -0.408803 0.273202 0.061573
11.43538 2.40810 7.10945 -0.547262 0.345103 0.279717
0.19366 20.04601 9.14780 -0.411327 0.294390 -0.076862
1.77081 2.42163 4.50301 -0.524777 0.327406 -0.243845
9.87773 20.07705 13.41697 -0.454169 0.365364 0.075578
11.43387 2.40623 12.58072 -0.541028 0.346017 0.276084
0.19543 20.05944 14.60962 -0.343770 0.289773 -0.006006
1.77029 2.42140 9.97371 -0.502679 0.314914 -0.241755
2.12784 20.06726 2.48787 -0.374302 0.282543 0.000918
3.70049 2.40599 1.64055 -0.545622 0.344326 0.279839
4.05264 20.04379 3.64476 -0.324102 0.252416 -0.018774
5.63693 2.42080 15.44235 -0.518340 0.325856 -0.243530
2.11166 19.91656 7.99940 -0.428135 0.356706 0.055914
3.70169 2.40855 7.10852 -0.542341 0.339529 0.278945
4.10910 20.03651 9.17593 -0.725841 0.807413 -0.649212
5.63816 2.42179 4.50237 -0.522967 0.326592 -0.243192
2.13471 20.07164 13.42633 -0.410940 0.318479 0.037256
3.70051 2.40767 12.58129 -0.527994 0.335832 0.274208
4.05837 20.05580 14.60878 -0.356408 0.281631 -0.015083
5.64062 2.42408 9.97279 -0.494808 0.307995 -0.240176
5.99908 20.06551 2.49270 -0.365494 0.285217 0.009443
7.56731 2.40558 1.64054 -0.549311 0.346878 0.280031
7.92177 20.04958 3.66047 -0.348031 0.254391 -0.017234
9.50316 2.41994 15.44179 -0.524002 0.329991 -0.243758
5.99525 20.06476 7.81756 -1.435868 1.287762 0.528369
7.56987 2.40929 7.10772 -0.542883 0.339345 0.279215
7.93002 20.04616 9.09551 -0.154976 0.132690 0.138681
9.50481 2.42148 4.50254 -0.528061 0.330207 -0.243634
5.99791 20.05574 13.43210 -0.379548 0.299025 0.026874
7.56945 2.40814 12.58187 -0.537327 0.342312 0.275079
7.92834 20.05380 14.61956 -0.481107 0.389911 -0.140893
9.50609 2.42129 9.97405 -0.512413 0.321585 -0.240971
10.61541 27.42991 10.28318 -0.155729 0.231852 -0.018428
9.69212 26.80880 8.91604 0.019910 -0.492823 -0.569693
8.54395 29.09997 9.47922 0.455619 -0.228130 -0.026324
8.35464 28.44400 11.12233 0.184689 0.145619 0.300566
7.58952 27.65877 9.77025 0.058712 0.114528 -0.387776
6.54742 27.98841 11.23187 -0.198202 -0.119224 0.024366
5.88583 27.18199 9.81298 -0.162606 -0.052965 -0.351667
4.49916 28.61697 10.85205 -0.450971 0.563281 0.033557
4.43259 27.82655 12.43359 0.044745 0.038557 0.614220
3.60154 27.10084 11.02872 0.502953 -0.078049 0.092840
7.52317 22.43538 13.13225 -0.116652 -0.118613 0.111065
6.43219 23.83443 13.40383 0.111175 0.047132 0.056644
5.17481 22.27185 11.94783 0.102059 0.015211 0.246973
6.54091 22.09136 10.86144 0.089230 -0.085503 -0.025047
5.68024 23.64993 10.98007 -0.085789 -0.053248 0.098174
9.55538 21.85006 6.89061 0.354457 -0.021007 -0.139538
8.71541 21.97318 5.33825 -0.102782 -0.079182 -0.049878
9.98013 24.12250 5.59725 0.029838 -0.313869 -0.069162
9.42094 24.27890 7.25640 0.145748 0.020953 0.050453
8.28525 24.48181 5.91223 0.038888 0.024323 -0.089964
3.04890 21.60674 7.83857 -0.134860 0.229812 -0.159259
3.41769 23.30756 8.14653 0.210001 0.443265 0.503348
1.89389 23.20581 6.04323 0.108469 -0.145872 0.469455
3.12693 22.17074 5.32069 -0.041301 -0.262094 0.026644
3.52791 23.82532 5.74832 -0.513778 -0.054650 0.276199
4.70730 22.98865 4.48182 0.231833 0.024574 0.037511
4.60884 24.70496 4.86254 -0.176289 0.341383 -0.093142
4.59215 24.22497 2.67673 0.014209 0.072356 -0.544290
6.19907 23.49909 2.53734 0.321145 -0.373783 -0.076517
6.02273 25.24050 2.86821 0.188999 0.105347 0.186923
6.23541 25.31049 8.11058 -0.044621 0.007238 0.065247
5.48475 24.05766 9.12677 0.327642 0.191838 -0.331897
8.56493 24.46037 8.72243 -0.422767 -0.009661 0.177915
7.88703 23.12629 9.63083 -0.143356 0.376178 -0.254289
6.36443 24.27553 8.47212 0.112199 0.136858 0.238307
7.67646 24.17632 9.32389 -0.129790 0.077539 -0.206105
9.61044 27.11586 9.95350 -0.584184 0.569496 0.996852
8.49453 28.17033 10.07803 0.934150 0.114409 -0.539093
5.89318 27.16096 10.90978 -1.053034 1.349468 0.271842
4.50272 27.65863 11.36894 0.094635 -0.879368 -0.784658
7.01078 23.27718 12.64839 0.010567 -0.005598 -0.183828
6.06029 22.79183 11.55015 -0.045862 -0.101614 0.203470
8.79172 22.40680 6.34319 -0.082634 0.222364 0.184266
9.13896 23.89722 6.27176 0.200931 -0.026713 -0.004796
3.53601 22.50165 7.42905 0.046526 -0.437030 -0.812468
2.96792 22.94361 6.07782 -0.352789 -0.006879 0.306053
5.29852 23.91792 4.53675 -0.730048 -0.005085 -1.254997
5.61726 24.24333 3.07072 -0.254942 0.231979 0.574813
-----------------------------------------------------------------------------------
total drift: -0.386949 -0.067111 0.082348
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1486.4889303995 eV
energy without entropy= -1486.5042407345 energy(sigma->0) = -1486.49403384
d Force = 0.2897080E+00[-0.159E-01, 0.595E+00] d Energy = 0.2908758E+00-0.117E-02
d Force =-0.2844004E+03[-0.286E+03,-0.282E+03] d Ewald =-0.2844172E+03 0.168E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 1) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) :-0.2920656E+00 (-0.5735298E+01)
number of electron 962.0000173 magnetization
augmentation part -3.2285686 magnetization
free energy = -0.148678098854E+04 energy without entropy= -0.148679568979E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
eigenvalue-minimisations : 2776
total energy-change (2. order) :-0.1670109E+00 (-0.1867980E+00)
number of electron 962.0000172 magnetization
augmentation part -3.2473941 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8308
0.8308
free energy = -0.148694799943E+04 energy without entropy= -0.148696270021E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
eigenvalue-minimisations : 3112
total energy-change (2. order) : 0.1049404E-01 (-0.3481246E-02)
number of electron 962.0000172 magnetization
augmentation part -3.2591999 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4739
1.0617 1.8861
free energy = -0.148693750539E+04 energy without entropy= -0.148695222438E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 4) ---------------------------------------
eigenvalue-minimisations : 3016
total energy-change (2. order) : 0.4450135E-02 (-0.3069874E-02)
number of electron 962.0000172 magnetization
augmentation part -3.2663021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3698
2.0258 0.9501 1.1334
free energy = -0.148693305526E+04 energy without entropy= -0.148694779705E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 5) ---------------------------------------
eigenvalue-minimisations : 2888
total energy-change (2. order) :-0.1541844E-02 (-0.1649440E-02)
number of electron 962.0000173 magnetization
augmentation part -3.2489221 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2078
2.1349 0.8559 0.9203 0.9203
free energy = -0.148693459710E+04 energy without entropy= -0.148694932471E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 6) ---------------------------------------
eigenvalue-minimisations : 3064
total energy-change (2. order) : 0.1294661E-03 (-0.1075665E-03)
number of electron 962.0000173 magnetization
augmentation part -3.2517651 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2326
2.2185 0.9608 0.9608 1.0115 1.0115
free energy = -0.148693446763E+04 energy without entropy= -0.148694919594E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 7) ---------------------------------------
eigenvalue-minimisations : 2920
total energy-change (2. order) : 0.5611116E-04 (-0.2800342E-04)
number of electron 962.0000173 magnetization
augmentation part -3.2535698 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
2.3493 1.3444 1.3444 0.8087 0.9068 0.9068
free energy = -0.148693441152E+04 energy without entropy= -0.148694913836E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 8) ---------------------------------------
eigenvalue-minimisations : 3032
total energy-change (2. order) : 0.2796846E-04 (-0.9439995E-05)
number of electron 962.0000172 magnetization
augmentation part -3.2540948 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2918
2.4390 1.4313 1.4313 0.9632 0.9632 0.9072 0.9072
free energy = -0.148693438355E+04 energy without entropy= -0.148694910887E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 9) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.6398819E-05 (-0.6874431E-05)
number of electron 962.0000172 magnetization
augmentation part -3.2540948 magnetization
free energy = -0.148693438995E+04 energy without entropy= -0.148694911449E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
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E-fermi : 1.6244 XC(G=0): -6.7037 alpha+bet : -7.1565
k-point 1 : 0.0000 0.0000 0.0000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 441.19772 441.19772 441.19772
Ewald 37729.40894-46619.17429 33506.27812 -652.77270 442.33875 47.68819
Hartree 48899.56700-34414.04591 46002.76829 279.95917 690.74098 118.68491
E(xc) -3546.50178 -3542.92853 -3550.30353 -4.39690 -0.97390 -0.60048
Local -98503.91214 69313.56953-91675.19300 45.64410 -1176.03668 -189.73626
n-local 4336.20143 4346.78699 4266.75040 -18.91618 -4.18593 -0.94769
augment -570.93311 -570.05094 -542.25234 21.12253 2.35121 1.43619
Kinetic 11216.37588 10979.06765 11552.23941 338.53666 43.64437 24.06088
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.4039266 -65.5777827 1.4850733 9.1766867 -2.1211964 0.5857336
in kB 0.3879042 -18.1191082 0.4103250 2.5355139 -0.5860855 0.1618379
external PRESSURE = -5.7736263 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5798.70
direct lattice vectors reciprocal lattice vectors
11.600790000 0.000000000 0.000000000 0.086201026 0.000000000 0.000000000
0.000000000 30.467720000 0.000000000 0.000000000 0.032821622 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
11.600790000 30.467720000 16.406010000 0.086201026 0.032821622 0.060953273
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.157E+00 0.546E+02 0.171E+01 0.152E+00 -.545E+02 -.165E+01 0.130E-01 -.601E-01 -.152E-01 -.510E-04 0.543E-03 0.908E-04
-.320E+00 0.969E+01 0.153E+01 0.325E+00 -.975E+01 -.159E+01 -.100E-01 0.659E-01 0.167E-01 -.345E-04 -.477E-03 0.694E-04
0.652E-01 0.552E+02 0.234E+01 -.751E-01 -.552E+02 -.240E+01 0.100E-02 -.375E-01 0.285E-01 -.689E-04 0.602E-03 0.642E-04
0.930E-01 0.908E+01 -.439E+00 -.957E-01 -.912E+01 0.488E+00 -.139E-01 0.615E-01 0.319E-02 -.645E-04 -.407E-03 0.560E-04
-.927E+01 -.874E+02 0.330E+02 0.876E+01 0.865E+02 -.285E+02 0.424E+00 0.710E+00 -.462E+01 0.397E-03 0.651E-02 -.637E-03
-.148E+01 0.152E+03 0.108E+02 0.203E+01 -.151E+03 -.142E+02 -.589E+00 -.477E+00 0.352E+01 -.641E-04 -.863E-03 -.144E-03
-.280E+01 -.780E+02 0.210E+02 0.211E+01 0.772E+02 -.255E+02 0.639E+00 0.671E+00 0.469E+01 0.350E-03 0.578E-02 -.231E-03
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0.276E+02 -.441E+02 0.175E+02 -.281E+02 0.497E+02 -.201E+02 0.710E-01 -.497E+01 0.269E+01 0.106E-03 -.168E-02 -.531E-03
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0.406E+02 -.758E+02 -.879E+02 -.435E+02 0.787E+02 0.918E+02 0.296E+01 -.284E+01 -.388E+01 -.288E-03 -.241E-06 -.328E-03
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0.518E+02 -.410E+02 -.323E+02 -.544E+02 0.365E+02 0.342E+02 0.244E+01 0.470E+01 -.211E+01 0.540E-03 0.456E-02 -.426E-03
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0.710E+02 -.874E+02 0.187E+02 -.763E+02 0.885E+02 -.185E+02 0.529E+01 -.122E+01 0.267E+00 0.123E-02 0.127E-02 0.163E-03
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-----------------------------------------------------------------------------------------------
-.127E+03 -.291E+02 0.871E+02 -.497E-12 -.506E-11 0.284E-13 0.126E+03 0.286E+02 -.870E+02 -.314E-01 0.463E+00 -.462E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.60079 10.26713 2.41792 0.009031 -0.004412 0.038160
10.60079 12.20059 1.05075 -0.003971 0.006790 -0.043678
0.93346 10.26713 3.78509 -0.007847 -0.006475 -0.033162
0.93346 12.20059 16.08959 -0.015633 0.022722 0.051567
10.57591 17.98281 2.46155 -0.086129 -0.189331 -0.186160
10.65113 4.44145 1.02689 -0.039561 0.010941 0.131063
0.90538 17.98877 3.74152 -0.048647 -0.194144 0.198197
0.98459 4.44466 16.11227 -0.061296 -0.018869 -0.134287
10.62667 6.38264 2.42111 -0.000673 -0.055310 -0.092156
10.57280 16.09099 1.02909 -0.015385 -0.006260 0.163020
0.95885 6.38328 3.77938 0.008818 -0.044203 0.105298
0.90608 16.09382 16.09932 -0.033172 -0.012562 -0.118307
10.60079 14.13406 2.41792 -0.015640 0.232313 -0.012341
10.60079 8.33366 1.05075 0.025846 -0.143805 -0.024391
0.93346 14.13406 3.78509 -0.050544 0.212971 -0.047184
0.93346 8.33366 16.08959 0.020974 -0.140252 0.015833
10.60079 10.26713 7.88659 -0.005599 -0.007957 0.036027
10.60079 12.20059 6.51942 -0.002836 0.012106 -0.036567
0.93346 10.26713 9.25376 0.007726 -0.009932 -0.037391
0.93346 12.20059 5.15225 0.000786 0.014406 0.040487
10.56341 17.96711 7.93611 -0.109772 -0.240013 -0.142655
10.64907 4.44216 6.49590 -0.059600 0.000725 0.125173
0.88188 17.95530 9.22647 -0.010275 -0.204838 0.152739
0.98134 4.44290 5.17517 -0.053149 -0.015196 -0.141116
10.62645 6.38274 7.88999 0.006704 -0.046075 -0.091114
10.57312 16.08571 6.49699 -0.033996 -0.003340 0.156886
0.96035 6.38397 9.24823 -0.001816 -0.051087 0.093042
0.90213 16.08986 5.16039 -0.016162 -0.016123 -0.116217
10.60079 14.13406 7.88659 -0.029864 0.215361 -0.000102
10.60079 8.33366 6.51942 0.023136 -0.141155 -0.023172
0.93346 14.13406 9.25376 -0.036731 0.217354 -0.008387
0.93346 8.33366 5.15225 0.028878 -0.144389 0.012529
10.60079 10.26713 13.35526 0.008311 -0.009114 0.031206
10.60079 12.20059 11.98809 -0.010906 0.018392 -0.032247
0.93346 10.26713 14.72243 0.010534 -0.004674 -0.027862
0.93346 12.20059 10.62092 -0.001279 0.008641 0.032096
10.57342 17.98450 13.39947 -0.106862 -0.188883 -0.159724
10.65074 4.44247 11.96306 -0.057573 0.007448 0.131048
0.90241 17.98920 14.67545 -0.043240 -0.212811 0.194413
0.98273 4.44356 10.64334 -0.046362 -0.002979 -0.147015
10.62964 6.38359 13.35772 0.000861 -0.058172 -0.087502
10.56809 16.08295 11.98186 -0.030657 0.000724 0.159989
0.96214 6.38438 14.71727 0.007684 -0.052335 0.093785
0.89531 16.07817 10.65320 -0.029941 -0.013759 -0.125110
10.60079 14.13406 13.35526 -0.032701 0.172986 0.070496
10.60079 8.33366 11.98809 0.021483 -0.140871 -0.028502
0.93346 14.13406 14.72243 -0.011567 0.204160 -0.007022
0.93346 8.33366 10.62092 0.023969 -0.136758 0.013073
2.86693 10.26713 2.41792 0.011141 -0.005776 0.038701
2.86693 12.20059 1.05075 -0.006347 0.009270 -0.044883
4.80039 10.26713 3.78509 -0.006931 -0.006746 -0.032671
4.80039 12.20059 16.08959 -0.009703 0.019192 0.050289
2.84194 17.98241 2.46282 -0.094054 -0.171718 -0.189669
2.91715 4.44150 1.02687 -0.039445 0.008240 0.132156
4.77260 17.98831 3.74144 -0.051417 -0.180392 0.205871
4.85146 4.44477 16.11240 -0.060743 -0.022677 -0.137060
2.89285 6.38265 2.42119 -0.000824 -0.054806 -0.091991
2.83755 16.09156 1.02967 -0.022190 -0.010585 0.162345
4.82594 6.38308 3.77928 0.008599 -0.041987 0.106846
4.77162 16.09308 16.10095 -0.033915 -0.015828 -0.119908
2.86693 14.13406 2.41792 -0.019202 0.239603 -0.007668
2.86693 8.33366 1.05075 0.025677 -0.144260 -0.025095
4.80039 14.13406 3.78509 -0.023300 0.213776 -0.054108
4.80039 8.33366 16.08959 0.021538 -0.140222 0.016642
2.86693 10.26713 7.88659 -0.004703 -0.013360 0.018360
2.86693 12.20059 6.51942 -0.005086 -0.010847 0.001790
4.80039 10.26713 9.25376 0.005745 -0.012560 -0.031741
4.80039 12.20059 5.15225 -0.001395 0.015096 0.041327
2.82317 17.88354 7.95450 -0.066505 -0.272347 -0.204040
2.91509 4.44228 6.49605 -0.058735 -0.006235 0.128640
4.73795 17.94545 9.25834 -0.011948 -0.274081 0.040882
4.84806 4.44283 5.17525 -0.054366 -0.018290 -0.142891
2.89286 6.38263 7.88941 0.005281 -0.044596 -0.090195
2.83756 16.04609 6.48628 -0.006515 0.081266 0.137346
4.82706 6.38345 9.24837 -0.001431 -0.046780 0.091388
4.77642 16.08818 5.16080 -0.019981 -0.014879 -0.080793
2.86693 14.13406 7.88659 -0.027046 0.031616 0.027681
2.86693 8.33366 6.51942 0.023995 -0.141423 -0.016079
4.80039 14.13406 9.25376 -0.028520 0.146356 -0.023040
4.80039 8.33366 5.15225 0.027094 -0.145421 0.012096
2.86693 10.26713 13.35526 0.006422 -0.008569 0.032335
2.86693 12.20059 11.98809 -0.007748 0.017786 -0.034189
4.80039 10.26713 14.72243 0.010365 -0.005201 -0.029328
4.80039 12.20059 10.62092 -0.005719 0.002974 0.019483
2.83925 17.98621 13.39794 -0.108569 -0.188805 -0.163568
2.91673 4.44293 11.96331 -0.059814 -0.002267 0.134277
4.76848 17.98552 14.67528 -0.045286 -0.207975 0.196273
4.84903 4.44349 10.64347 -0.043231 -0.016089 -0.149020
2.89590 6.38380 13.35792 0.000354 -0.057994 -0.087516
2.82894 16.08432 11.98100 -0.015667 -0.016739 0.157575
4.82926 6.38437 14.71724 0.007521 -0.051870 0.093376
4.76476 16.05838 10.66235 -0.019899 0.054130 -0.133604
2.86693 14.13406 13.35526 -0.053272 0.183178 0.068578
2.86693 8.33366 11.98809 0.022303 -0.139824 -0.029080
4.80039 14.13406 14.72243 -0.019539 0.224606 -0.015036
4.80039 8.33366 10.62092 0.025004 -0.138627 0.009413
6.73386 10.26713 2.41792 0.008184 -0.005193 0.038785
6.73386 12.20059 1.05075 0.003004 0.009445 -0.044635
8.66732 10.26713 3.78509 -0.005661 -0.007484 -0.031513
8.66732 12.20059 16.08959 -0.010345 0.020302 0.049570
6.70756 17.98241 2.45958 -0.098199 -0.178686 -0.189160
6.78421 4.44142 1.02677 -0.038408 0.008936 0.132386
8.63740 17.98359 3.73724 -0.041565 -0.204393 0.197172
8.71854 4.44456 16.11222 -0.058672 -0.018170 -0.135071
6.75983 6.38255 2.42112 -0.000374 -0.054411 -0.092040
6.70432 16.09126 1.02876 -0.013369 -0.013626 0.158419
8.69285 6.38314 3.77947 0.008746 -0.043610 0.105158
8.63993 16.09179 16.10085 -0.028719 -0.011328 -0.116107
6.73386 14.13406 2.41792 -0.024551 0.236262 -0.010575
6.73386 8.33366 1.05075 0.026199 -0.144017 -0.024668
8.66732 14.13406 3.78509 -0.028504 0.234390 -0.017857
8.66732 8.33366 16.08959 0.021232 -0.140609 0.014985
6.73386 10.26713 7.88659 -0.006416 -0.012952 0.019734
6.73386 12.20059 6.51942 -0.004888 -0.002728 -0.002138
8.66732 10.26713 9.25376 0.003439 -0.009929 -0.038214
8.66732 12.20059 5.15225 -0.004360 0.014083 0.036836
6.67559 17.92421 7.97995 -0.153655 -0.149146 -0.245219
6.78182 4.44217 6.49609 -0.057548 -0.008132 0.129807
8.62915 17.97110 9.22023 -0.096557 -0.272589 0.109958
8.71491 4.44283 5.17539 -0.052865 -0.015045 -0.142357
6.75959 6.38241 7.88944 0.004837 -0.044169 -0.088693
6.70289 16.06822 6.50621 -0.019850 0.077882 0.148141
8.69373 6.38326 9.24843 -0.002036 -0.047802 0.091592
8.64036 16.09113 5.16631 -0.086993 -0.012222 -0.102909
6.73386 14.13406 7.88659 -0.029927 0.092302 0.012467
6.73386 8.33366 6.51942 0.023903 -0.142348 -0.016007
8.66732 14.13406 9.25376 -0.021644 0.215531 -0.015283
8.66732 8.33366 5.15225 0.025563 -0.144776 0.011745
6.73386 10.26713 13.35526 0.008280 -0.010120 0.030184
6.73386 12.20059 11.98809 -0.011457 0.016403 -0.029532
8.66732 10.26713 14.72243 0.009826 -0.003964 -0.027527
8.66732 12.20059 10.62092 -0.000196 0.012244 0.034533
6.70653 17.97503 13.40014 -0.092984 -0.219857 -0.157414
6.78344 4.44247 11.96275 -0.055129 -0.002362 0.134953
8.63700 17.98590 14.67709 -0.048890 -0.217524 0.187249
8.71635 4.44270 10.64322 -0.042898 -0.002445 -0.143651
6.76288 6.38323 13.35757 0.001090 -0.054875 -0.086277
6.70792 16.08211 11.97284 -0.027409 -0.010789 0.173218
8.69601 6.38431 14.71726 0.008138 -0.052166 0.094200
8.64437 16.08345 10.64452 -0.045750 0.004776 -0.133449
6.73386 14.13406 13.35526 -0.001772 0.191079 0.042222
6.73386 8.33366 11.98809 0.020352 -0.141949 -0.027597
8.66732 14.13406 14.72243 -0.015957 0.198307 -0.006786
8.66732 8.33366 10.62092 0.024730 -0.139689 0.012641
6.25971 23.08732 7.01401 -0.491814 0.214877 -0.292773
7.81997 25.15292 10.93414 0.002577 0.654286 -0.517060
10.51948 19.60126 1.91978 0.414662 -0.281551 -0.187800
10.59372 2.91758 1.77769 0.414999 -0.056362 -0.127382
0.80438 19.60241 4.28959 0.529959 -0.352005 0.276860
0.91500 2.91862 15.36592 0.394929 -0.021962 0.107203
10.51327 19.58723 7.40738 0.436718 -0.262391 -0.224991
10.59291 2.91669 7.24496 0.413773 -0.052962 -0.125504
0.82779 19.58392 9.74024 0.595964 -0.416693 0.272156
0.91397 2.91593 4.42947 0.400962 -0.016530 0.116286
10.51971 19.59818 12.85006 0.419953 -0.301778 -0.230966
10.59276 2.91803 12.71128 0.401826 -0.060836 -0.113052
0.80512 19.59826 15.22873 0.546169 -0.356000 0.314917
0.91536 2.91733 9.89676 0.384522 -0.012716 0.107481
2.78483 19.60382 1.92268 0.398155 -0.277882 -0.155505
2.85995 2.91730 1.77746 0.412713 -0.050099 -0.128384
4.66848 19.60744 4.27621 0.514653 -0.359231 0.234788
4.78241 2.91849 15.36559 0.397990 -0.018154 0.110083
2.69991 19.46583 7.35050 0.386641 -0.267681 -0.301002
2.85932 2.91661 7.24528 0.411145 -0.043952 -0.128625
4.61300 19.53142 9.83721 0.603164 -0.528168 0.646615
4.78089 2.91542 4.43004 0.399733 -0.010914 0.116386
2.78311 19.60345 12.85663 0.413648 -0.266884 -0.199221
2.85883 2.91796 12.71150 0.392905 -0.043888 -0.114839
4.67427 19.59792 15.22391 0.556104 -0.362477 0.293217
4.78304 2.91526 9.89872 0.380973 0.006381 0.110476
6.64803 19.60181 1.91780 0.387039 -0.274518 -0.160375
6.72685 2.91726 1.77736 0.415271 -0.051489 -0.128051
8.54092 19.59880 4.27769 0.544644 -0.333566 0.265641
8.64899 2.91862 15.36552 0.400938 -0.024980 0.107435
6.63704 19.49414 7.37574 0.798725 -0.797338 -0.506347
6.72690 2.91611 7.24555 0.413121 -0.041965 -0.130552
8.52366 19.58677 9.73796 0.508813 -0.239032 0.313037
8.64767 2.91560 4.43015 0.403267 -0.017629 0.116090
6.64411 19.58968 12.85682 0.408114 -0.230432 -0.214743
6.72609 2.91660 12.70964 0.402139 -0.047771 -0.115732
8.53574 19.59215 15.23578 0.576232 -0.385182 0.351686
8.64975 2.91541 9.89792 0.394774 -0.016051 0.106968
9.24006 26.04446 10.84492 -0.395591 -0.294460 0.009660
8.08350 24.12479 12.16695 -0.173040 -0.329408 0.375293
6.40029 25.96610 11.38276 0.605394 -0.980203 0.247673
6.30580 23.80443 5.47936 0.707586 -0.269424 0.935317
4.92295 22.10407 7.25840 0.320199 0.384487 -0.068629
7.57571 22.12926 7.07945 0.333640 0.037863 -0.233791
9.87140 20.06966 2.47456 -0.301919 0.205890 -0.053981
11.42870 2.40917 1.64844 -0.404277 0.270543 0.263467
0.19960 20.05583 3.67895 -0.391455 0.280742 -0.062082
1.76423 2.42409 15.43347 -0.375010 0.254013 -0.236328
9.86260 20.04460 7.96808 -0.338352 0.200580 0.000916
11.43032 2.41188 7.11762 -0.402127 0.269030 0.263379
0.20089 20.04756 9.16209 -0.410179 0.268512 -0.071681
1.76597 2.42551 4.49486 -0.382518 0.256402 -0.237315
9.88179 20.07862 13.40476 -0.308542 0.235270 -0.047636
11.42870 2.41005 12.58901 -0.394921 0.268626 0.260412
0.20281 20.06212 14.62482 -0.398225 0.308916 -0.056486
1.76550 2.42519 9.96569 -0.363538 0.246004 -0.234925
2.13144 20.06820 2.47574 -0.282090 0.190053 -0.076247
3.69538 2.40964 1.64871 -0.401554 0.268802 0.263118
4.05922 20.04592 3.65759 -0.371138 0.262762 -0.063776
5.63204 2.42467 15.43433 -0.377075 0.254292 -0.236719
2.11401 19.91149 7.98772 -0.377115 0.305706 0.003325
3.69665 2.41228 7.11662 -0.398440 0.264147 0.262583
4.11634 20.04160 9.18895 -0.447728 0.530162 -0.298201
5.63335 2.42567 4.49418 -0.381836 0.256531 -0.236867
2.13850 20.07292 13.41435 -0.304544 0.217130 -0.052403
3.69541 2.41148 12.58959 -0.384490 0.260691 0.258945
4.06545 20.05827 14.62368 -0.402470 0.293117 -0.057467
5.63602 2.42787 9.96470 -0.359010 0.242601 -0.233786
6.00300 20.06647 2.48094 -0.276648 0.195540 -0.065070
7.56218 2.40923 1.64870 -0.404877 0.271252 0.263235
7.92847 20.05161 3.67443 -0.399009 0.268982 -0.062241
9.49821 2.42379 15.43374 -0.381200 0.257342 -0.236962
5.99591 20.06866 7.79972 -0.677388 0.661655 0.020542
7.56490 2.41304 7.11579 -0.400090 0.265012 0.262800
7.93872 20.04659 9.11024 -0.375281 0.288229 -0.094574
9.49997 2.42538 4.49437 -0.385495 0.259147 -0.237235
6.00208 20.05652 13.42024 -0.290925 0.210803 -0.048928
7.56444 2.41197 12.59023 -0.393596 0.267511 0.260083
7.93464 20.05723 14.63387 -0.432415 0.333483 -0.091488
9.50137 2.42506 9.96606 -0.373051 0.253799 -0.234117
10.62004 27.41360 10.28999 -0.212914 0.263468 -0.027405
9.70612 26.79854 8.91519 -0.034473 -0.436984 -0.388465
8.57629 29.10031 9.47458 0.467426 -0.165907 -0.079348
8.36147 28.45032 11.11376 0.211098 0.126644 0.228964
7.59405 27.67977 9.75923 0.078844 0.091519 -0.389642
6.53993 27.98674 11.22850 -0.132424 -0.019353 0.079206
5.87871 27.18145 9.81559 -0.177448 -0.050997 -0.290337
4.48175 28.61392 10.85765 -0.448728 0.625843 0.004064
4.41991 27.81627 12.44396 0.083322 0.028006 0.325860
3.59638 27.08945 11.03601 0.532425 -0.048778 0.062513
7.53156 22.44416 13.13051 -0.139642 -0.177909 0.133385
6.43219 23.83371 13.40502 0.081784 0.064206 0.088518
5.17856 22.26852 11.96078 0.066341 -0.002947 0.249738
6.53643 22.08822 10.86582 0.093001 -0.082022 -0.018283
5.66926 23.64279 10.98155 -0.069128 -0.049121 0.120122
9.55094 21.84902 6.89099 0.371248 -0.001459 -0.155007
8.71364 21.97646 5.33700 -0.080285 -0.080500 -0.066472
9.98544 24.11307 5.59129 0.074338 -0.297453 -0.096479
9.43293 24.28132 7.24930 0.143010 0.021614 0.070870
8.29817 24.49301 5.90611 0.032919 -0.020574 -0.077095
3.06054 21.60922 7.84688 -0.172689 0.167793 -0.158503
3.42014 23.30862 8.15776 0.238146 0.355182 0.398065
1.88165 23.18987 6.06858 -0.019833 -0.107387 0.462672
3.11567 22.17185 5.32886 -0.062009 -0.213653 0.087147
3.49948 23.83081 5.74511 -0.480646 -0.055543 0.309390
4.71028 22.99423 4.48068 0.168058 -0.075789 0.005938
4.60966 24.70599 4.85524 -0.150486 0.332982 -0.093836
4.60392 24.22963 2.66529 -0.094822 0.074643 -0.595569
6.21490 23.50156 2.53110 0.185730 -0.260810 0.025076
6.03837 25.24112 2.86790 0.130521 0.068768 0.197033
6.23224 25.31251 8.10912 -0.038052 0.145200 0.034538
5.48844 24.06268 9.11625 0.209736 0.160642 -0.201504
8.56025 24.46743 8.72494 -0.355421 0.019679 0.086883
7.88479 23.14044 9.62989 -0.157024 0.238464 -0.257806
6.36892 24.28427 8.47362 -0.031816 0.036331 -0.010711
7.66755 24.18247 9.31364 0.075433 0.170083 0.099886
9.61046 27.11304 9.95561 -0.340519 0.300388 0.851956
8.51107 28.17229 10.06880 0.662487 0.167632 -0.333443
5.88033 27.16516 10.91477 -0.765876 1.047829 0.082053
4.49602 27.65600 11.36962 -0.091736 -0.929399 -0.364195
7.01062 23.28038 12.64839 0.024566 -0.006075 -0.161833
6.05806 22.79015 11.55534 -0.024174 -0.102573 0.144793
8.79188 22.41053 6.34128 -0.122308 0.157303 0.179329
9.14497 23.89781 6.26726 0.175239 0.015245 0.021335
3.53902 22.50466 7.43158 0.121945 -0.336658 -0.619446
2.95495 22.94385 6.09089 -0.171336 -0.076830 0.084614
5.30034 23.92071 4.52495 -0.588404 0.016235 -0.850537
5.62212 24.24542 3.06547 0.065494 0.164311 0.441208
-----------------------------------------------------------------------------------
total drift: -0.304080 -0.016179 0.030976
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1486.9343899538 eV
energy without entropy= -1486.9491144854 energy(sigma->0) = -1486.93929813
d Force = 0.4457675E+00[ 0.377E+00, 0.515E+00] d Energy = 0.4454596E+00 0.308E-03
d Force =-0.1714025E+03[-0.172E+03,-0.171E+03] d Ewald =-0.1714023E+03-0.196E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.445460 1 .order -0.445767 -0.515028 -0.376507
(g-gl).g = 0.336E+01 g.g = 0.332E+01 gl.gl = 0.220E+01
g(Force) = 0.332E+01 g(Stress)= 0.000E+00 ortho =-0.345E-01
gamma = 1.52550
trial = 0.15767
opt step = 0.58621 (harmonic = 0.58621) maximal distance =0.12023059
next E = -1487.446377 (d E = -0.95745)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 1) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) : 0.6765345E+00 (-0.4222109E+02)
number of electron 962.0000129 magnetization
augmentation part -3.0872022 magnetization
free energy = -0.148625784904E+04 energy without entropy= -0.148627151488E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
eigenvalue-minimisations : 2792
total energy-change (2. order) :-0.1300138E+01 (-0.1439590E+01)
number of electron 962.0000128 magnetization
augmentation part -3.1230364 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8120
0.8120
free energy = -0.148755798658E+04 energy without entropy= -0.148757152795E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
eigenvalue-minimisations : 3112
total energy-change (2. order) : 0.8846433E-01 (-0.2747736E-01)
number of electron 962.0000127 magnetization
augmentation part -3.1483980 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4528
1.0491 1.8566
free energy = -0.148746952224E+04 energy without entropy= -0.148748298437E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 4) ---------------------------------------
eigenvalue-minimisations : 3016
total energy-change (2. order) : 0.3742050E-01 (-0.3102554E-01)
number of electron 962.0000128 magnetization
augmentation part -3.2224596 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2735
1.9280 1.0384 0.8541
free energy = -0.148743210175E+04 energy without entropy= -0.148744567381E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 5) ---------------------------------------
eigenvalue-minimisations : 2968
total energy-change (2. order) :-0.7201998E-02 (-0.1162411E-01)
number of electron 962.0000127 magnetization
augmentation part -3.1890057 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2380
2.1550 0.8873 0.9548 0.9548
free energy = -0.148743930374E+04 energy without entropy= -0.148745290141E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 6) ---------------------------------------
eigenvalue-minimisations : 3016
total energy-change (2. order) : 0.4674543E-03 (-0.1515415E-02)
number of electron 962.0000127 magnetization
augmentation part -3.1732880 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2328
2.2014 1.0136 1.0136 0.9678 0.9678
free energy = -0.148743883629E+04 energy without entropy= -0.148745243863E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 7) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) : 0.3872456E-03 (-0.2240961E-03)
number of electron 962.0000127 magnetization
augmentation part -3.1734602 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2853
2.3628 1.3025 1.3025 0.8374 0.9533 0.9533
free energy = -0.148743844904E+04 energy without entropy= -0.148745205790E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 8) ---------------------------------------
eigenvalue-minimisations : 3160
total energy-change (2. order) : 0.2281579E-03 (-0.6468146E-04)
number of electron 962.0000127 magnetization
augmentation part -3.1728188 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2943
2.4281 1.4373 1.4373 0.9431 0.9431 0.9718 0.8991
free energy = -0.148743822089E+04 energy without entropy= -0.148745183633E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 9) ---------------------------------------
eigenvalue-minimisations : 3040
total energy-change (2. order) : 0.1453217E-04 (-0.4677227E-04)
number of electron 962.0000127 magnetization
augmentation part -3.1727109 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2822
2.5220 1.6422 1.1220 0.8701 1.0956 1.0956 0.9550 0.9550
free energy = -0.148743820635E+04 energy without entropy= -0.148745182611E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 10) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.4514513E-06 (-0.1788234E-04)
number of electron 962.0000127 magnetization
augmentation part -3.1732133 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3155
2.5675 1.9714 1.2157 1.2157 0.9552 0.9552 1.0413 1.0413 0.8760
free energy = -0.148743820590E+04 energy without entropy= -0.148745182870E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 11) ---------------------------------------
eigenvalue-minimisations : 3064
total energy-change (2. order) :-0.4099148E-04 (-0.9500617E-05)
number of electron 962.0000127 magnetization
augmentation part -3.1732804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4048
3.0985 2.4460 1.3691 1.3691 0.9761 0.8957 0.9437 0.9437 1.0031 1.0031
free energy = -0.148743824689E+04 energy without entropy= -0.148745187235E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 12) ---------------------------------------
eigenvalue-minimisations : 2960
total energy-change (2. order) :-0.5194969E-04 (-0.7287507E-05)
number of electron 962.0000127 magnetization
augmentation part -3.1730810 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4312
3.4701 2.5106 1.4493 1.4493 1.1042 1.1042 0.9472 0.9472 0.8676 0.9470
0.9470
free energy = -0.148743829884E+04 energy without entropy= -0.148745192702E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 13) ---------------------------------------
eigenvalue-minimisations : 2928
total energy-change (2. order) :-0.4046389E-04 (-0.1303561E-04)
number of electron 962.0000127 magnetization
augmentation part -3.1722917 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3748
3.7142 2.5263 1.4320 1.4320 1.0784 1.0784 0.8949 0.8949 0.9310 0.9310
0.8505 0.7331
free energy = -0.148743833931E+04 energy without entropy= -0.148745196873E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 14) ---------------------------------------
eigenvalue-minimisations : 2592
total energy-change (2. order) :-0.1555237E-04 (-0.4679737E-05)
number of electron 962.0000127 magnetization
augmentation part -3.1722252 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4339
4.3692 2.5245 1.0273 1.0273 1.4484 1.4484 0.9531 0.9531 1.0820 1.0820
0.8565 0.9347 0.9347
free energy = -0.148743835486E+04 energy without entropy= -0.148745198477E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 15) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2072359E-04 (-0.6939617E-06)
number of electron 962.0000127 magnetization
augmentation part -3.1724454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4822
4.8998 2.5229 1.6201 1.6201 1.1270 1.1270 0.9392 0.9392 1.1302 1.1302
0.9997 0.9997 0.8478 0.8478
free energy = -0.148743837558E+04 energy without entropy= -0.148745200564E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 16) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2508546E-04 (-0.1446676E-05)
number of electron 962.0000127 magnetization
augmentation part -3.1728326 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4798
5.2699 2.5311 1.6703 1.6703 1.1348 1.1348 1.3215 1.1229 1.1229 0.9444
0.9444 0.8872 0.8872 0.7780 0.7780
free energy = -0.148743840067E+04 energy without entropy= -0.148745203098E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 17) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1136450E-04 (-0.4295353E-06)
number of electron 962.0000127 magnetization
augmentation part -3.1727353 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5506
6.0968 2.6500 2.2043 1.1433 1.1433 1.5144 1.5144 1.0237 1.0237 0.9034
0.9034 0.9979 0.9979 1.0105 0.8877 0.7944
free energy = -0.148743841203E+04 energy without entropy= -0.148745204271E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 18) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1295141E-04 (-0.3438305E-06)
number of electron 962.0000127 magnetization
augmentation part -3.1726328 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5281
6.1829 2.8332 2.4155 1.1016 1.1016 1.4819 1.4819 1.1365 1.1365 0.9192
0.9192 0.9485 0.9485 0.9163 0.8566 0.8566 0.7402
free energy = -0.148743842498E+04 energy without entropy= -0.148745205566E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 19) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.4720525E-05 (-0.1183798E-06)
number of electron 962.0000127 magnetization
augmentation part -3.1726328 magnetization
free energy = -0.148743842970E+04 energy without entropy= -0.148745206029E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
1 -87.5680 2 -87.5626 3 -87.5712 4 -87.5634 5 -87.5978
6 -87.7217 7 -87.6157 8 -87.7191 9 -87.4711 10 -87.4442
11 -87.4702 12 -87.4476 13 -87.5672 14 -87.5686 15 -87.5707
16 -87.5681 17 -87.5693 18 -87.5700 19 -87.5675 20 -87.5731
21 -87.5672 22 -87.7285 23 -87.5461 24 -87.7248 25 -87.4735
26 -87.4370 27 -87.4700 28 -87.4515 29 -87.5714 30 -87.5681
31 -87.5775 32 -87.5678 33 -87.5709 34 -87.5703 35 -87.5699
36 -87.5712 37 -87.5880 38 -87.7252 39 -87.5889 40 -87.7232
41 -87.4721 42 -87.4080 43 -87.4694 44 -87.4151 45 -87.5490
46 -87.5679 47 -87.5599 48 -87.5677 49 -87.5705 50 -87.5682
51 -87.5700 52 -87.5706 53 -87.6075 54 -87.7227 55 -87.6103
56 -87.7203 57 -87.4719 58 -87.4484 59 -87.4700 60 -87.4486
61 -87.5724 62 -87.5695 63 -87.5659 64 -87.5691 65 -87.5598
66 -87.5565 67 -87.5618 68 -87.5713 69 -87.4550 70 -87.7269
71 -87.4803 72 -87.7252 73 -87.4710 74 -87.3836 75 -87.4695
76 -87.4428 77 -87.5450 78 -87.5631 79 -87.5609 80 -87.5666
81 -87.5711 82 -87.5698 83 -87.5718 84 -87.5619 85 -87.5976
86 -87.7261 87 -87.5949 88 -87.7250 89 -87.4726 90 -87.4232
91 -87.4702 92 -87.3889 93 -87.5512 94 -87.5680 95 -87.5709
96 -87.5654 97 -87.5695 98 -87.5655 99 -87.5695 100 -87.5615
101 -87.5987 102 -87.7226 103 -87.5988 104 -87.7191 105 -87.4716
106 -87.4468 107 -87.4698 108 -87.4432 109 -87.5695 110 -87.5692
111 -87.5705 112 -87.5680 113 -87.5592 114 -87.5553 115 -87.5681
116 -87.5710 117 -87.3839 118 -87.7281 119 -87.5258 120 -87.7252
121 -87.4712 122 -87.3586 123 -87.4711 124 -87.4436 125 -87.5334
126 -87.5630 127 -87.5725 128 -87.5668 129 -87.5704 130 -87.5695
131 -87.5691 132 -87.5705 133 -87.5859 134 -87.7269 135 -87.5807
136 -87.7260 137 -87.4727 138 -87.4228 139 -87.4690 140 -87.4257
141 -87.5529 142 -87.5677 143 -87.5584 144 -87.5686 145 -88.1333
146 -87.9371 147 -74.6739 148 -74.6405 149 -74.6808 150 -74.6368
151 -74.6691 152 -74.6522 153 -74.6738 154 -74.6423 155 -74.6667
156 -74.6468 157 -74.6554 158 -74.6486 159 -74.6976 160 -74.6414
161 -74.6623 162 -74.6380 163 -74.5971 164 -74.6493 165 -74.6334
166 -74.6428 167 -74.6709 168 -74.6473 169 -74.6652 170 -74.6515
171 -74.6752 172 -74.6414 173 -74.6655 174 -74.6371 175 -74.4284
176 -74.6524 177 -74.6162 178 -74.6430 179 -74.6722 180 -74.6489
181 -74.6533 182 -74.6557 183 -74.2731 184 -74.1226 185 -74.4227
186 -74.4997 187 -74.6232 188 -74.2357 189 -38.8051 190 -38.7831
191 -39.0211 192 -38.7766 193 -38.8391 194 -38.7977 195 -38.9072
196 -38.7799 197 -38.7722 198 -38.7937 199 -38.9787 200 -38.7926
201 -38.8388 202 -38.7845 203 -38.9736 204 -38.7764 205 -38.8416
206 -38.7972 207 -38.7278 208 -38.7796 209 -38.8029 210 -38.7967
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FORCE on cell =-STRESS in cart. coord. units (eV):
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0.234E+02 -.118E+03 0.357E+02 -.214E+02 0.122E+03 -.373E+02 -.245E+01 -.439E+01 0.204E+01 -.651E-04 0.258E-03 -.823E-04
0.454E+02 -.244E+02 0.460E+02 -.485E+02 0.191E+02 -.461E+02 0.316E+01 0.490E+01 0.494E-01 0.557E-05 0.110E-03 -.126E-03
0.553E+02 -.116E+03 0.145E+02 -.589E+02 0.120E+03 -.129E+02 0.350E+01 -.399E+01 -.173E+01 -.689E-04 0.226E-03 -.117E-03
0.585E+02 -.646E+02 0.588E+02 -.642E+02 0.646E+02 -.617E+02 0.528E+01 0.439E-01 0.220E+01 -.123E-03 0.204E-03 -.175E-03
-.324E+02 -.360E+02 0.624E+02 0.353E+02 0.325E+02 -.648E+02 -.304E+01 0.354E+01 0.267E+01 0.412E-04 0.152E-03 -.126E-03
-.227E+02 -.102E+03 0.420E+02 0.249E+02 0.107E+03 -.428E+02 -.222E+01 -.488E+01 0.986E+00 0.890E-05 0.145E-03 -.139E-03
0.247E+02 -.112E+03 0.334E+02 -.255E+02 0.118E+03 -.354E+02 0.840E+00 -.515E+01 0.194E+01 -.338E-04 0.239E-03 -.222E-04
0.688E+02 -.549E+02 -.319E+02 -.733E+02 0.539E+02 0.351E+02 0.437E+01 0.114E+01 -.301E+01 -.853E-04 0.171E-03 0.777E-04
-.682E+02 -.638E+02 0.268E+02 0.726E+02 0.652E+02 -.296E+02 -.451E+01 -.135E+01 0.265E+01 0.132E-03 0.177E-03 -.473E-05
-.360E+02 -.136E+01 -.235E+02 0.371E+02 -.378E+01 0.249E+02 -.126E+01 0.502E+01 -.170E+01 0.583E-04 0.693E-04 0.204E-04
0.829E+02 -.278E+03 0.257E+02 -.829E+02 0.276E+03 -.279E+02 -.586E+00 0.157E+01 0.136E+01 0.488E-04 0.602E-03 0.417E-04
-.866E+02 -.195E+03 -.933E+01 0.869E+02 0.196E+03 0.118E+02 0.473E+00 -.102E+01 -.150E+01 0.269E-03 0.573E-03 0.102E-03
-.187E+03 -.133E+03 0.725E+02 0.190E+03 0.138E+03 -.757E+02 -.230E+01 -.496E+01 0.368E+01 0.542E-03 -.295E-03 0.292E-03
-.300E+02 -.133E+03 0.266E+02 0.303E+02 0.133E+03 -.264E+02 -.468E+00 0.231E+00 -.388E-01 0.294E-03 -.323E-03 0.652E-04
0.961E+02 -.167E+03 -.914E+01 -.980E+02 0.173E+03 0.718E+01 0.191E+01 -.539E+01 0.151E+01 -.382E-03 0.156E-03 0.235E-03
0.165E+03 -.612E+02 -.784E+02 -.165E+03 0.598E+02 0.794E+02 -.518E-01 0.378E+00 -.225E+00 -.510E-03 -.404E-03 0.194E-03
0.418E+02 -.154E+03 -.231E+03 -.462E+02 0.151E+03 0.233E+03 0.442E+01 0.373E+01 -.296E+01 -.771E-05 0.781E-03 0.442E-03
0.121E+03 -.169E+03 -.765E+02 -.121E+03 0.169E+03 0.763E+02 -.362E+00 0.134E+00 0.164E+00 -.910E-04 0.449E-03 0.389E-03
-.190E+03 -.232E+03 0.125E+03 0.195E+03 0.232E+03 -.129E+03 -.582E+01 -.125E+00 0.386E+01 -.238E-04 0.108E-03 -.121E-03
-.162E+03 -.339E+03 0.112E+03 0.162E+03 0.339E+03 -.112E+03 0.876E+00 0.193E+00 0.160E+00 0.326E-03 0.593E-03 -.277E-03
0.188E+03 -.299E+03 -.714E+02 -.194E+03 0.300E+03 0.723E+02 0.661E+01 -.975E+00 -.101E+01 0.244E-05 0.270E-03 -.606E-04
0.169E+03 -.317E+03 0.104E+03 -.169E+03 0.317E+03 -.104E+03 0.483E-01 0.259E-01 -.115E+00 -.244E-03 0.552E-03 -.114E-03
0.102E+03 -.294E+03 0.175E+03 -.107E+03 0.294E+03 -.179E+03 0.460E+01 0.155E-01 0.421E+01 -.589E-04 0.603E-03 -.508E-03
-.647E+01 -.275E+03 0.207E+03 0.811E+01 0.275E+03 -.207E+03 -.685E+00 -.471E-01 0.643E-01 -.524E-04 0.712E-03 -.563E-03
-----------------------------------------------------------------------------------------------
-.128E+03 -.219E+02 0.823E+02 0.117E-11 -.932E-11 -.102E-11 0.128E+03 0.219E+02 -.823E+02 -.930E-04 0.611E-02 0.175E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.60079 10.26713 2.41792 0.009393 -0.003172 0.037205
10.60079 12.20059 1.05075 -0.005689 0.003115 -0.041335
0.93346 10.26713 3.78509 -0.007716 -0.005121 -0.033810
0.93346 12.20059 16.08959 -0.018158 0.021835 0.052846
10.57276 17.96603 2.45424 -0.177819 -0.457229 0.109933
10.65451 4.44887 1.03334 -0.032951 -0.017825 0.032940
0.89639 17.97470 3.75181 0.030425 -0.446789 -0.104627
0.98853 4.45204 16.10594 -0.070169 -0.060370 -0.040497
10.63017 6.39245 2.41544 0.001220 -0.095157 0.052556
10.56680 16.07404 1.03684 0.010100 0.047532 -0.038070
0.96266 6.39287 3.78531 0.003520 -0.077898 -0.037958
0.90100 16.07943 16.09230 -0.045529 0.009373 0.089995
10.60079 14.13406 2.41792 -0.020267 0.129011 0.046659
10.60079 8.33366 1.05075 0.026784 -0.075803 -0.062949
0.93346 14.13406 3.78509 -0.054484 0.120720 -0.107770
0.93346 8.33366 16.08959 0.022184 -0.073824 0.055227
10.60079 10.26713 7.88659 -0.004923 -0.006772 0.034731
10.60079 12.20059 6.51942 -0.004799 0.008252 -0.033234
0.93346 10.26713 9.25376 0.008349 -0.009044 -0.036912
0.93346 12.20059 5.15225 -0.000878 0.013231 0.041957
10.55602 17.94663 7.93059 -0.160270 -0.469537 0.158444
10.65239 4.44943 6.50240 -0.062686 -0.029327 0.024501
0.87112 17.93505 9.23767 0.062763 -0.455729 -0.174232
0.98455 4.45046 5.16881 -0.050840 -0.068542 -0.054651
10.62983 6.39315 7.88440 0.014847 -0.094226 0.057609
10.56705 16.06732 6.50348 -0.029577 0.062033 -0.035013
0.96418 6.39346 9.25369 -0.013165 -0.090675 -0.051644
0.89621 16.07496 5.15339 -0.012409 0.029992 0.098757
10.60079 14.13406 7.88659 -0.034057 0.107913 0.061298
10.60079 8.33366 6.51942 0.023705 -0.070484 -0.063417
0.93346 14.13406 9.25376 -0.040576 0.122947 -0.062672
0.93346 8.33366 5.15225 0.030209 -0.077451 0.052473
10.60079 10.26713 13.35526 0.009012 -0.007778 0.030855
10.60079 12.20059 11.98809 -0.012371 0.015467 -0.031115
0.93346 10.26713 14.72243 0.011020 -0.003414 -0.028006
0.93346 12.20059 10.62092 -0.003123 0.005663 0.030468
10.56899 17.96880 13.39255 -0.178502 -0.488292 0.146632
10.65423 4.44955 11.96961 -0.061299 -0.006030 0.024813
0.89322 17.97572 14.68586 0.038537 -0.491444 -0.131855
0.98586 4.45120 10.63652 -0.049016 -0.040352 -0.040451
10.63341 6.39356 13.35161 -0.002706 -0.108858 0.068449
10.56117 16.06496 11.99371 -0.021496 0.070022 -0.063458
0.96605 6.39381 14.72321 0.002311 -0.083981 -0.060916
0.88767 16.06020 10.65002 -0.027290 0.028011 0.085280
10.60079 14.13406 13.35526 -0.038140 0.046244 0.152329
10.60079 8.33366 11.98809 0.022743 -0.071008 -0.069645
0.93346 14.13406 14.72243 -0.012427 0.111875 -0.061277
0.93346 8.33366 10.62092 0.025108 -0.071373 0.051169
2.86693 10.26713 2.41792 0.012052 -0.004616 0.037823
2.86693 12.20059 1.05075 -0.008544 0.006001 -0.042893
4.80039 10.26713 3.78509 -0.006840 -0.005385 -0.032720
4.80039 12.20059 16.08959 -0.011179 0.017728 0.051144
2.83830 17.96534 2.45593 -0.184206 -0.427804 0.102299
2.92054 4.44897 1.03328 -0.033178 -0.020679 0.034412
4.76317 17.97405 3.75124 0.038012 -0.471365 -0.095993
4.85543 4.45227 16.10610 -0.069407 -0.066460 -0.044248
2.89635 6.39248 2.41553 0.001486 -0.094616 0.052676
2.83110 16.07455 1.03747 0.003856 0.044780 -0.040346
4.82978 6.39271 3.78522 0.003242 -0.076145 -0.036559
4.76618 16.07849 16.09415 -0.047651 0.005304 0.090868
2.86693 14.13406 2.41792 -0.023379 0.136081 0.052076
2.86693 8.33366 1.05075 0.026235 -0.076267 -0.063827
4.80039 14.13406 3.78509 -0.023713 0.124685 -0.111875
4.80039 8.33366 16.08959 0.023026 -0.073882 0.055969
2.86693 10.26713 7.88659 -0.004059 -0.012614 0.016736
2.86693 12.20059 6.51942 -0.006781 -0.015651 0.006395
4.80039 10.26713 9.25376 0.006594 -0.012220 -0.029349
4.80039 12.20059 5.15225 -0.002710 0.013817 0.041853
2.81492 17.85937 7.94270 -0.089087 -0.636866 0.239259
2.91840 4.44952 6.50262 -0.064005 -0.035764 0.026259
4.72442 17.93227 9.27456 0.120134 -0.946637 -0.470390
4.85121 4.45048 5.16897 -0.051710 -0.072709 -0.057675
2.89631 6.39300 7.88373 0.013041 -0.093114 0.058885
2.83199 16.02611 6.49237 -0.002091 0.126396 -0.106123
4.83084 6.39303 9.25377 -0.012239 -0.086918 -0.051917
4.77233 16.07294 5.15483 -0.018928 0.039164 0.123982
2.86693 14.13406 7.88659 -0.030117 -0.093976 0.103767
2.86693 8.33366 6.51942 0.024732 -0.070606 -0.056325
4.80039 14.13406 9.25376 -0.029125 0.046293 -0.074413
4.80039 8.33366 5.15225 0.028337 -0.078237 0.051886
2.86693 10.26713 13.35526 0.006485 -0.007043 0.032118
2.86693 12.20059 11.98809 -0.008417 0.014572 -0.033439
4.80039 10.26713 14.72243 0.010436 -0.003620 -0.029694
4.80039 12.20059 10.62092 -0.008897 -0.000513 0.014376
2.83463 17.97037 13.39133 -0.175493 -0.468168 0.129188
2.92019 4.45013 11.96979 -0.064182 -0.017426 0.028430
4.75924 17.97080 14.68535 0.029486 -0.465365 -0.124781
4.85230 4.45146 10.63693 -0.046683 -0.055956 -0.049200
2.89970 6.39381 13.35180 -0.004875 -0.107481 0.069219
2.82108 16.06620 11.99231 0.001325 0.056752 -0.063938
4.83324 6.39380 14.72317 0.001145 -0.083133 -0.061416
4.75879 16.03876 10.66142 -0.028458 0.125506 0.034486
2.86693 14.13406 13.35526 -0.059710 0.058696 0.149628
2.86693 8.33366 11.98809 0.023633 -0.069655 -0.070366
4.80039 14.13406 14.72243 -0.022025 0.134233 -0.070406
4.80039 8.33366 10.62092 0.025990 -0.072836 0.046417
6.73386 10.26713 2.41792 0.008618 -0.003844 0.037738
6.73386 12.20059 1.05075 0.001776 0.006589 -0.042452
8.66732 10.26713 3.78509 -0.004958 -0.006116 -0.031223
8.66732 12.20059 16.08959 -0.012303 0.019267 0.050092
6.70345 17.96515 2.45210 -0.183416 -0.433341 0.109067
6.78762 4.44891 1.03316 -0.031733 -0.020199 0.034741
8.62808 17.96872 3.74642 0.045002 -0.462057 -0.092265
8.72252 4.45197 16.10587 -0.069748 -0.060621 -0.041177
6.76338 6.39237 2.41545 0.001120 -0.094047 0.052641
6.69801 16.07412 1.03606 0.012058 0.040112 -0.039944
8.69666 6.39272 3.78541 0.003913 -0.077127 -0.037970
8.63497 16.07736 16.09402 -0.042518 0.012421 0.087997
6.73386 14.13406 2.41792 -0.029167 0.131698 0.047238
6.73386 8.33366 1.05075 0.027015 -0.075955 -0.063139
8.66732 14.13406 3.78509 -0.033217 0.153648 -0.067317
8.66732 8.33366 16.08959 0.022610 -0.074220 0.054095
6.73386 10.26713 7.88659 -0.006335 -0.012368 0.016529
6.73386 12.20059 6.51942 -0.006084 -0.005932 0.005001
8.66732 10.26713 9.25376 0.003618 -0.008794 -0.038719
8.66732 12.20059 5.15225 -0.006947 0.012581 0.036373
6.66826 17.91574 7.96825 -0.215095 -1.159839 0.370097
6.78513 4.44955 6.50259 -0.062632 -0.039887 0.029600
8.61681 17.95610 9.23097 -0.050872 -0.564212 -0.204949
8.71807 4.45045 5.16906 -0.050946 -0.069937 -0.055186
6.76299 6.39279 7.88384 0.011270 -0.092839 0.058065
6.69654 16.05368 6.51662 0.000824 0.117442 -0.050936
8.69749 6.39277 9.25379 -0.012966 -0.086147 -0.051811
8.63294 16.07677 5.16123 -0.074279 0.026659 0.091637
6.73386 14.13406 7.88659 -0.034832 -0.015719 0.071550
6.73386 8.33366 6.51942 0.024834 -0.071857 -0.055165
8.66732 14.13406 9.25376 -0.026155 0.124507 -0.072241
8.66732 8.33366 5.15225 0.026534 -0.077956 0.051173
6.73386 10.26713 13.35526 0.009175 -0.008800 0.029741
6.73386 12.20059 11.98809 -0.013515 0.013489 -0.028470
8.66732 10.26713 14.72243 0.010214 -0.002463 -0.027319
8.66732 12.20059 10.62092 -0.000891 0.011158 0.035186
6.70188 17.95756 13.39343 -0.153573 -0.473006 0.136058
6.78697 4.44976 11.96913 -0.058686 -0.020462 0.032065
8.62740 17.97219 14.68787 0.044257 -0.529984 -0.151381
8.71957 4.45045 10.63658 -0.045422 -0.042393 -0.040594
6.76668 6.39319 13.35144 -0.002201 -0.104794 0.069911
6.70330 16.06359 11.98336 -0.025667 0.059519 -0.042668
8.69992 6.39374 14.72320 0.002645 -0.083775 -0.060282
8.63864 16.06686 10.64030 -0.034053 0.071908 0.072408
6.73386 14.13406 13.35526 -0.003028 0.068377 0.121711
6.73386 8.33366 11.98809 0.021309 -0.072010 -0.068699
8.66732 14.13406 14.72243 -0.017178 0.105075 -0.059026
8.66732 8.33366 10.62092 0.025949 -0.074240 0.050869
6.26470 23.12137 7.01948 -0.229076 -0.226584 -0.695055
7.79873 25.15293 10.91903 0.072290 0.700164 -0.080071
10.51689 19.56010 1.89543 0.110263 0.361091 -0.088863
10.59794 2.93552 1.80526 0.013379 0.173329 -0.109819
0.80555 19.56985 4.30570 0.670654 -0.117431 0.576758
0.91790 2.93619 15.33864 0.005289 0.198337 0.123681
10.51021 19.54514 7.38731 0.228228 0.284586 -0.186977
10.59686 2.93438 7.27256 0.014648 0.172200 -0.112390
0.83564 19.54593 9.75624 0.533062 0.001960 0.349306
0.91666 2.93301 4.40225 0.008755 0.208249 0.137989
10.51768 19.55606 12.82257 0.018822 0.451861 -0.048799
10.59668 2.93619 12.73848 -0.001458 0.154643 -0.095065
0.80665 19.56430 15.24648 0.629862 -0.050580 0.568190
0.91840 2.93485 9.86948 0.001070 0.194511 0.122094
2.78246 19.56319 1.89979 0.125663 0.335256 -0.084586
2.86416 2.93529 1.80500 0.014469 0.175651 -0.111706
4.66973 19.57413 4.29053 0.583768 -0.036417 0.484272
4.78541 2.93610 15.33829 0.010917 0.200628 0.126840
2.68304 19.41019 7.32144 0.224845 0.463059 -0.330892
2.86331 2.93426 7.27291 0.015459 0.180322 -0.115312
4.61300 19.47915 9.87361 -0.140791 1.002724 0.018323
4.78355 2.93256 4.40282 0.010195 0.210746 0.139175
2.78037 19.56333 12.83202 0.108999 0.375565 -0.083855
2.86272 2.93621 12.73881 -0.002242 0.166043 -0.098687
4.67654 19.56358 15.24103 0.620328 -0.052776 0.519140
4.78620 2.93288 9.87157 0.007096 0.205988 0.129077
6.64426 19.56089 1.89415 0.126225 0.332524 -0.093880
6.73107 2.93528 1.80490 0.015709 0.173406 -0.111272
8.54348 19.56554 4.29280 0.626726 -0.046407 0.499642
8.65194 2.93620 15.33820 0.009259 0.196771 0.123657
6.64706 19.42455 7.33016 -0.848389 1.884074 0.059461
6.73100 2.93379 7.27320 0.020269 0.181152 -0.117868
8.51816 19.55714 9.74508 1.141826 -0.426670 1.138146
8.65034 2.93265 4.40300 0.009311 0.207593 0.138792
6.64057 19.54849 12.83242 0.150741 0.372919 -0.129183
6.73005 2.93474 12.73670 0.004371 0.162188 -0.101275
8.53879 19.55486 15.25747 0.375200 0.200366 0.345294
8.65299 2.93295 9.87078 0.010764 0.186365 0.122081
9.22526 26.03381 10.85887 -0.403127 -0.011612 -0.276514
8.07096 24.14179 12.17599 -0.138125 -0.168287 -0.065430
6.39081 25.96534 11.39538 0.250613 -0.536450 0.082442
6.32192 23.80543 5.47200 0.207698 -0.020332 0.420485
4.93783 22.12157 7.24775 0.044310 0.470593 -0.013152
7.57134 22.13300 7.06094 0.097545 0.256764 -0.033664
9.88174 20.07244 2.44194 0.007704 -0.116768 -0.310323
11.41470 2.41908 1.67058 -0.000785 0.047304 0.209648
0.21893 20.06201 3.71871 -0.546677 0.349767 -0.209632
1.75082 2.43461 15.41158 0.022393 0.043448 -0.212701
9.87239 20.04298 7.93821 -0.118292 -0.037903 -0.185747
11.41655 2.42216 7.13981 0.002124 0.047479 0.211079
0.22056 20.05177 9.20094 -0.359557 0.158284 -0.016170
1.75282 2.43607 4.47271 0.016357 0.049233 -0.214849
9.89281 20.08287 13.37157 0.094453 -0.168159 -0.391581
11.41464 2.42042 12.61151 0.012916 0.042469 0.210018
0.22286 20.06939 14.66614 -0.496522 0.338114 -0.147196
1.75247 2.43547 9.94389 0.024807 0.045968 -0.210921
2.14123 20.07076 2.44277 -0.004883 -0.106780 -0.305455
3.68149 2.41958 1.67089 -0.001102 0.048230 0.210046
4.07709 20.05169 3.69246 -0.457751 0.272418 -0.146428
5.61878 2.43516 15.41252 0.017693 0.046040 -0.212748
2.12037 19.89771 7.95599 -0.206582 0.121917 -0.180863
3.68296 2.42244 7.13865 0.002038 0.044879 0.210083
4.13602 20.05545 9.22433 0.229509 -0.299560 0.602120
5.62027 2.43623 4.47193 0.013934 0.052183 -0.215100
2.14882 20.07640 13.38181 0.005648 -0.105081 -0.314221
3.68152 2.42183 12.61215 0.015678 0.041461 0.209976
4.08471 20.06501 14.66416 -0.478930 0.299339 -0.127057
5.62353 2.43817 9.94272 0.019446 0.053137 -0.211786
6.01364 20.06909 2.44899 -0.008398 -0.093690 -0.290931
7.54823 2.41915 1.67087 -0.003512 0.050018 0.209926
7.94670 20.05712 3.71239 -0.495249 0.289942 -0.144127
9.48475 2.43428 15.41185 0.017960 0.045483 -0.212911
5.99772 20.07925 7.75124 0.912226 -0.865714 -1.016113
7.55141 2.42322 7.13772 -0.002510 0.048893 0.210021
7.96238 20.04778 9.15027 -0.996611 0.801740 -0.752757
9.48682 2.43596 4.47214 0.014483 0.051925 -0.215175
6.01343 20.05863 13.38803 -0.022347 -0.074810 -0.278416
7.55084 2.42238 12.61295 0.008017 0.048897 0.212214
7.95177 20.06655 14.67276 -0.253481 0.125692 0.085398
9.48855 2.43530 9.94432 0.015608 0.057027 -0.210089
10.63261 27.36928 10.30851 -0.389514 0.350718 -0.059653
9.74418 26.77067 8.91289 -0.201292 -0.278643 0.087324
8.66418 29.10122 9.46197 0.501104 -0.025922 -0.201954
8.38006 28.46749 11.09049 0.297254 0.074207 0.031319
7.60637 27.73687 9.72930 0.213297 0.052574 -0.387801
6.51958 27.98221 11.21933 0.038700 0.247235 0.225895
5.85934 27.18000 9.82270 -0.225248 -0.044251 -0.122456
4.43441 28.60563 10.87287 -0.446598 0.786245 -0.071040
4.38545 27.78834 12.47213 0.194978 0.027782 -0.397573
3.58236 27.05851 11.05582 0.619092 0.040524 -0.017045
7.55437 22.46801 13.12577 -0.206889 -0.330087 0.187090
6.43222 23.83177 13.40826 0.004414 0.108310 0.174203
5.18877 22.25946 11.99595 -0.016476 -0.045554 0.252753
6.52424 22.07968 10.87774 0.102059 -0.071143 0.003167
5.63943 23.62337 10.98560 -0.017594 -0.050529 0.189760
9.53887 21.84616 6.89200 0.412443 0.055745 -0.200923
8.70881 21.98538 5.33358 -0.018433 -0.083038 -0.109577
9.99986 24.08745 5.57511 0.183911 -0.257213 -0.164744
9.46554 24.28789 7.23001 0.134735 0.019564 0.116902
8.33328 24.52344 5.88948 0.034754 -0.152064 -0.036927
3.09218 21.61596 7.86947 -0.263692 0.017803 -0.163846
3.42678 23.31150 8.18830 0.314747 0.131014 0.111204
1.84838 23.14655 6.13749 -0.328160 -0.024142 0.452498
3.08508 22.17488 5.35109 -0.120097 -0.087363 0.252160
3.42222 23.84572 5.73637 -0.436547 -0.119790 0.440026
4.71840 23.00939 4.47758 0.006811 -0.343984 -0.078668
4.61190 24.70878 4.83539 -0.074866 0.314312 -0.103909
4.63590 24.24229 2.63419 -0.394491 0.085548 -0.744612
6.25790 23.50825 2.51412 -0.178563 0.019790 0.284394
6.08087 25.24283 2.86704 -0.037857 -0.039811 0.221210
6.22364 25.31801 8.10515 -0.026476 0.528189 -0.055387
5.49846 24.07630 9.08767 -0.127496 0.066302 0.149762
8.54754 24.48663 8.73177 -0.178374 0.101441 -0.146682
7.87870 23.17890 9.62734 -0.193126 -0.127847 -0.264361
6.38114 24.30803 8.47771 -0.563455 -0.216232 -0.774538
7.64331 24.19919 9.28576 0.798900 0.392427 1.021018
9.61052 27.10537 9.96136 0.377417 -0.470302 0.483329
8.55602 28.17761 10.04372 -0.146227 0.372961 0.182371
5.84539 27.17657 10.92836 0.023851 0.256977 -0.448284
4.47782 27.64885 11.37146 -0.656988 -1.068809 0.718954
7.01019 23.28906 12.64839 0.065475 -0.022751 -0.097860
6.05200 22.78559 11.56946 0.016223 -0.104667 -0.022107
8.79233 22.42066 6.33608 -0.222734 -0.024868 0.164926
9.16133 23.89942 6.25503 0.097300 0.148445 0.090769
3.54721 22.51284 7.43845 0.325830 -0.090808 -0.103817
2.91968 22.94451 6.12642 0.312415 -0.196385 -0.528887
5.30530 23.92828 4.49288 -0.267499 0.080968 0.193946
5.63534 24.25110 3.05121 0.952975 0.024698 0.087393
-----------------------------------------------------------------------------------
total drift: -0.221911 -0.006960 0.017551
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1487.4384297045 eV
energy without entropy= -1487.4520602926 energy(sigma->0) = -1487.44297323
d Force = 0.5036751E+00[-0.160E-01, 0.102E+01] d Energy = 0.5040398E+00-0.365E-03
d Force =-0.4713598E+03[-0.475E+03,-0.467E+03] d Ewald =-0.4713551E+03-0.467E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 1) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) :-0.2262673E+00 (-0.6695386E+01)
number of electron 962.0000192 magnetization
augmentation part -3.1233157 magnetization
free energy = -0.148766469227E+04 energy without entropy= -0.148767819083E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
eigenvalue-minimisations : 2792
total energy-change (2. order) :-0.2053975E+00 (-0.2311359E+00)
number of electron 962.0000192 magnetization
augmentation part -3.1778793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8267
0.8267
free energy = -0.148787008974E+04 energy without entropy= -0.148788358135E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
eigenvalue-minimisations : 3112
total energy-change (2. order) : 0.1153137E-01 (-0.4879649E-02)
number of electron 962.0000192 magnetization
augmentation part -3.1878468 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4175
1.1043 1.7308
free energy = -0.148785855838E+04 energy without entropy= -0.148787204705E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 4) ---------------------------------------
eigenvalue-minimisations : 2984
total energy-change (2. order) : 0.3623339E-02 (-0.3711732E-02)
number of electron 962.0000192 magnetization
augmentation part -3.1923527 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3670
1.9762 0.9955 1.1293
free energy = -0.148785493504E+04 energy without entropy= -0.148786844135E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 5) ---------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) :-0.1209591E-02 (-0.1345445E-02)
number of electron 962.0000192 magnetization
augmentation part -3.1771172 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3485
2.2502 1.1451 1.1451 0.8535
free energy = -0.148785614463E+04 energy without entropy= -0.148786964289E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 6) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.9000124E-04 (-0.2682425E-03)
number of electron 962.0000192 magnetization
augmentation part -3.1809491 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2585
2.3224 0.9006 0.9006 1.0844 1.0844
free energy = -0.148785623463E+04 energy without entropy= -0.148786972709E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 7) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.2132877E-04 (-0.3147736E-04)
number of electron 962.0000192 magnetization
augmentation part -3.1816646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3322
2.4463 1.3224 1.3224 0.8150 1.0434 1.0434
free energy = -0.148785621330E+04 energy without entropy= -0.148786970607E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 8) ---------------------------------------
eigenvalue-minimisations : 2784
total energy-change (2. order) :-0.6771734E-05 (-0.2189597E-04)
number of electron 962.0000192 magnetization
augmentation part -3.1805336 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2998
2.5359 1.4719 1.4719 0.8908 0.8908 0.9186 0.9186
free energy = -0.148785622007E+04 energy without entropy= -0.148786971120E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 9) ---------------------------------------
eigenvalue-minimisations : 2656
total energy-change (2. order) :-0.3471228E-05 (-0.4883806E-05)
number of electron 962.0000192 magnetization
augmentation part -3.1805336 magnetization
free energy = -0.148785622354E+04 energy without entropy= -0.148786971341E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
1 -87.5546 2 -87.5497 3 -87.5575 4 -87.5504 5 -87.5796
6 -87.7097 7 -87.5928 8 -87.7067 9 -87.4558 10 -87.4246
11 -87.4546 12 -87.4271 13 -87.5523 14 -87.5541 15 -87.5545
16 -87.5536 17 -87.5553 18 -87.5559 19 -87.5535 20 -87.5590
21 -87.5472 22 -87.7162 23 -87.5263 24 -87.7121 25 -87.4583
26 -87.4160 27 -87.4548 28 -87.4309 29 -87.5548 30 -87.5534
31 -87.5615 32 -87.5532 33 -87.5576 34 -87.5569 35 -87.5565
36 -87.5570 37 -87.5727 38 -87.7135 39 -87.5691 40 -87.7112
41 -87.4570 42 -87.3900 43 -87.4540 44 -87.3941 45 -87.5335
46 -87.5535 47 -87.5445 48 -87.5530 49 -87.5570 50 -87.5551
51 -87.5565 52 -87.5565 53 -87.5889 54 -87.7106 55 -87.5886
56 -87.7079 57 -87.4566 58 -87.4285 59 -87.4545 60 -87.4273
61 -87.5572 62 -87.5549 63 -87.5515 64 -87.5544 65 -87.5458
66 -87.5425 67 -87.5482 68 -87.5578 69 -87.4354 70 -87.7145
71 -87.4748 72 -87.7126 73 -87.4558 74 -87.3615 75 -87.4543
76 -87.4250 77 -87.5289 78 -87.5484 79 -87.5464 80 -87.5522
81 -87.5576 82 -87.5563 83 -87.5579 84 -87.5484 85 -87.5800
86 -87.7143 87 -87.5734 88 -87.7129 89 -87.4573 90 -87.4051
91 -87.4547 92 -87.3731 93 -87.5354 94 -87.5535 95 -87.5545
96 -87.5509 97 -87.5558 98 -87.5516 99 -87.5559 100 -87.5476
101 -87.5797 102 -87.7104 103 -87.5763 104 -87.7067 105 -87.4563
106 -87.4269 107 -87.4543 108 -87.4232 109 -87.5534 110 -87.5545
111 -87.5559 112 -87.5534 113 -87.5462 114 -87.5429 115 -87.5542
116 -87.5573 117 -87.3883 118 -87.7160 119 -87.5075 120 -87.7125
121 -87.4563 122 -87.3464 123 -87.4559 124 -87.4256 125 -87.5202
126 -87.5489 127 -87.5566 128 -87.5524 129 -87.5568 130 -87.5558
131 -87.5554 132 -87.5563 133 -87.5662 134 -87.7150 135 -87.5618
136 -87.7141 137 -87.4574 138 -87.4034 139 -87.4535 140 -87.4059
141 -87.5369 142 -87.5532 143 -87.5425 144 -87.5539 145 -88.1033
146 -87.9098 147 -74.6440 148 -74.6461 149 -74.6492 150 -74.6445
151 -74.6301 152 -74.6582 153 -74.6399 154 -74.6501 155 -74.6317
156 -74.6527 157 -74.6247 158 -74.6556 159 -74.6700 160 -74.6475
161 -74.6318 162 -74.6462 163 -74.5388 164 -74.6561 165 -74.5620
166 -74.6509 167 -74.6357 168 -74.6542 169 -74.6328 170 -74.6595
171 -74.6459 172 -74.6473 173 -74.6303 174 -74.6445 175 -74.3618
176 -74.6593 177 -74.5791 178 -74.6507 179 -74.6281 180 -74.6556
181 -74.6146 182 -74.6623 183 -74.3244 184 -74.0643 185 -74.4090
186 -74.4978 187 -74.6383 188 -74.2166 189 -38.7766 190 -38.8385
191 -38.8148 192 -38.8240 193 -38.7659 194 -38.8538 195 -38.7531
196 -38.8280 197 -38.7580 198 -38.8468 199 -38.7849 200 -38.8376
201 -38.8135 202 -38.8399 203 -38.8005 204 -38.8252 205 -38.7356
206 -38.8530 207 -38.7045 208 -38.8280 209 -38.7715 210 -38.8487
211 -38.7887 212 -38.8415 213 -38.7836 214 -38.8390 215 -38.7930
216 -38.8229 217 -38.2444 218 -38.8568 219 -38.6983 220 -38.8280
221 -38.7762 222 -38.8493 223 -38.7560 224 -38.8441 225 -36.0206
226 -36.0239 227 -36.2389 228 -36.0403 229 -36.2581 230 -36.1380
231 -36.1744 232 -36.1802 233 -35.8660 234 -35.9237 235 -35.7439
236 -35.6059 237 -35.7387 238 -35.5603 239 -35.7509 240 -35.8226
241 -35.6261 242 -35.9576 243 -35.9075 244 -35.7290 245 -36.2693
246 -36.1973 247 -36.1399 248 -35.8841 249 -36.1231 250 -36.1571
251 -36.2103 252 -36.2232 253 -35.9369 254 -35.9735 255 -36.1877
256 -36.1472 257 -35.9948 258 -35.8686 259 -52.5013 260 -52.3154
261 -54.0592 262 -52.6945 263 -53.9371 264 -52.7054 265 -53.5848
266 -52.2700 267 -53.6756 268 -52.3906 269 -54.1343 270 -52.6118
271 -53.9781 272 -52.7171
E-fermi : 1.8009 XC(G=0): -6.7036 alpha+bet : -7.1565
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.5791 2.00000
2 -19.4373 2.00000
3 -19.2248 2.00000
4 -19.1950 2.00000
5 -19.1715 2.00000
6 -19.0866 2.00000
7 -19.0826 2.00000
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275 -2.8034 2.00000
276 -2.7937 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 441.19772 441.19772 441.19772
Ewald 38227.27229-47363.26567 34393.85434 -693.00860 469.45953 19.35804
Hartree 49567.39060-35266.89311 46866.08676 270.62838 711.18630 98.96448
E(xc) -3547.88137 -3544.81787 -3551.93755 -4.66013 -0.96984 -0.65659
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augment -568.12522 -571.70705 -541.52007 21.92785 2.33711 1.45813
Kinetic 11248.60960 10961.07386 11557.39265 351.36350 44.48437 25.16612
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.4750434 -43.6744304 -1.7729612 9.5284135 -1.7745788 0.2091382
in kB -0.4075537 -12.0672230 -0.4898683 2.6326958 -0.4903152 0.0577848
external PRESSURE = -4.3215483 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5798.70
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length of vectors
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-----------------------------------------------------------------------------------------------
-.125E+03 -.289E+02 0.814E+02 -.258E-12 0.273E-11 -.568E-13 0.125E+03 0.288E+02 -.813E+02 -.727E-01 0.329E-01 -.783E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.60079 10.26713 2.41792 0.009616 -0.002902 0.036347
10.60079 12.20059 1.05075 -0.007582 0.001756 -0.039856
0.93346 10.26713 3.78509 -0.007549 -0.004814 -0.032400
0.93346 12.20059 16.08959 -0.019025 0.021284 0.051016
10.56947 17.95425 2.45274 -0.177947 -0.322588 0.142999
10.65542 4.45150 1.03619 -0.031620 0.014724 -0.040156
0.89331 17.96407 3.75452 0.032562 -0.363819 -0.158653
0.98922 4.45416 16.10304 -0.060017 -0.009171 0.034297
10.63153 6.39509 2.41389 0.005331 -0.097718 0.098594
10.56462 16.06812 1.03935 0.018998 0.042702 -0.119507
0.96416 6.39562 3.78713 0.000522 -0.087399 -0.082774
0.89852 16.07403 16.09067 -0.045002 -0.002313 0.164638
10.60079 14.13406 2.41792 -0.020423 0.092666 0.068567
10.60079 8.33366 1.05075 0.026984 -0.057038 -0.073279
0.93346 14.13406 3.78509 -0.055279 0.086775 -0.123144
0.93346 8.33366 16.08959 0.022537 -0.055050 0.065275
10.60079 10.26713 7.88659 -0.004814 -0.006402 0.033265
10.60079 12.20059 6.51942 -0.005539 0.006747 -0.030849
0.93346 10.26713 9.25376 0.008386 -0.008994 -0.035351
0.93346 12.20059 5.15225 -0.001738 0.012297 0.039981
10.55131 17.93328 7.93034 -0.161575 -0.324891 0.178721
10.65292 4.45187 6.50517 -0.060361 0.011488 -0.046650
0.86774 17.92196 9.23991 0.058293 -0.349172 -0.207282
0.98518 4.45255 5.16573 -0.052790 -0.013386 0.026407
10.63130 6.39602 7.88294 0.012268 -0.102140 0.099661
10.56439 16.06102 6.50555 -0.023009 0.055961 -0.115990
0.96550 6.39603 9.25517 -0.013955 -0.091448 -0.089811
0.89379 16.06961 5.15187 -0.010471 0.018568 0.169420
10.60079 14.13406 7.88659 -0.035651 0.068075 0.081518
10.60079 8.33366 6.51942 0.024075 -0.050493 -0.073710
0.93346 14.13406 9.25376 -0.042757 0.087491 -0.077321
0.93346 8.33366 5.15225 0.030604 -0.057507 0.063591
10.60079 10.26713 13.35526 0.008927 -0.007203 0.030265
10.60079 12.20059 11.98809 -0.013073 0.014541 -0.030649
0.93346 10.26713 14.72243 0.011051 -0.003453 -0.026629
0.93346 12.20059 10.62092 -0.003760 0.003945 0.027674
10.56520 17.95706 13.39163 -0.173837 -0.311219 0.164667
10.65485 4.45219 11.97240 -0.054220 0.025486 -0.047675
0.89016 17.96479 14.68830 0.024279 -0.392078 -0.179059
0.98648 4.45364 10.63343 -0.046919 0.002674 0.034025
10.63481 6.39610 13.35008 -0.001914 -0.110772 0.106274
10.55827 16.05890 11.99750 -0.015856 0.073423 -0.159888
0.96758 6.39643 14.72477 -0.003305 -0.091694 -0.100786
0.88443 16.05365 10.64980 -0.015125 0.016734 0.160847
10.60079 14.13406 13.35526 -0.041731 -0.000883 0.180270
10.60079 8.33366 11.98809 0.023148 -0.052626 -0.079896
0.93346 14.13406 14.72243 -0.013486 0.078675 -0.076985
0.93346 8.33366 10.62092 0.025278 -0.053137 0.060863
2.86693 10.26713 2.41792 0.011924 -0.004358 0.036881
2.86693 12.20059 1.05075 -0.008045 0.004808 -0.041456
4.80039 10.26713 3.78509 -0.006577 -0.005164 -0.031538
4.80039 12.20059 16.08959 -0.011743 0.016424 0.048865
2.83475 17.95378 2.45449 -0.183488 -0.309349 0.137023
2.92145 4.45158 1.03613 -0.032359 0.014715 -0.039679
4.76000 17.96306 3.75387 0.036089 -0.374476 -0.147757
4.85613 4.45436 16.10316 -0.059213 -0.013433 0.031564
2.89770 6.39513 2.41398 0.005589 -0.097364 0.098610
2.82867 16.06857 1.03998 0.010193 0.041951 -0.118499
4.83128 6.39551 3.78707 0.000316 -0.086183 -0.081730
4.76354 16.07297 16.09261 -0.046468 -0.005018 0.165999
2.86693 14.13406 2.41792 -0.026086 0.099097 0.073864
2.86693 8.33366 1.05075 0.026578 -0.057512 -0.074160
4.80039 14.13406 3.78509 -0.021837 0.091267 -0.125589
4.80039 8.33366 16.08959 0.023377 -0.055093 0.065821
2.86693 10.26713 7.88659 -0.003980 -0.012368 0.015031
2.86693 12.20059 6.51942 -0.007594 -0.017868 0.009550
4.80039 10.26713 9.25376 0.006426 -0.011935 -0.028220
4.80039 12.20059 5.15225 -0.003741 0.012696 0.039999
2.81071 17.84264 7.94100 -0.101361 -0.386752 0.249562
2.91892 4.45187 6.50545 -0.059495 0.008186 -0.047031
4.72065 17.91611 9.27524 0.073401 -0.542669 -0.390395
4.85182 4.45256 5.16589 -0.051133 -0.016419 0.025075
2.89778 6.39587 7.88225 0.009949 -0.102450 0.099821
2.82983 16.01995 6.49346 -0.000204 0.096457 -0.190980
4.83215 6.39568 9.25523 -0.013241 -0.088865 -0.089550
4.77054 16.06757 5.15400 -0.015862 0.032803 0.185184
2.86693 14.13406 7.88659 -0.031122 -0.134920 0.123728
2.86693 8.33366 6.51942 0.025001 -0.050683 -0.066598
4.80039 14.13406 9.25376 -0.030923 0.011909 -0.089424
4.80039 8.33366 5.15225 0.028576 -0.058046 0.063244
2.86693 10.26713 13.35526 0.006817 -0.006560 0.031329
2.86693 12.20059 11.98809 -0.009515 0.013586 -0.032632
4.80039 10.26713 14.72243 0.010508 -0.003386 -0.028175
4.80039 12.20059 10.62092 -0.009416 -0.002280 0.012664
2.83080 17.95881 13.39031 -0.167297 -0.308458 0.146207
2.92076 4.45268 11.97261 -0.058688 0.019622 -0.047412
4.75605 17.95971 14.68774 0.020736 -0.366441 -0.169721
4.85300 4.45385 10.63385 -0.046200 -0.009845 0.029522
2.90110 6.39638 13.35027 -0.002428 -0.109391 0.107212
2.81809 16.05994 11.99589 0.003633 0.061361 -0.154351
4.83478 6.39643 14.72471 -0.004598 -0.091068 -0.101140
4.75617 16.03273 10.66147 -0.020957 0.099758 0.116283
2.86693 14.13406 13.35526 -0.059251 0.011608 0.176978
2.86693 8.33366 11.98809 0.023674 -0.051141 -0.080561
4.80039 14.13406 14.72243 -0.023487 0.099784 -0.085464
4.80039 8.33366 10.62092 0.026265 -0.054282 0.056573
6.73386 10.26713 2.41792 0.008730 -0.003443 0.036626
6.73386 12.20059 1.05075 0.000827 0.005300 -0.041046
8.66732 10.26713 3.78509 -0.005095 -0.005896 -0.029932
8.66732 12.20059 16.08959 -0.013602 0.018224 0.048364
6.69973 17.95345 2.45052 -0.182916 -0.303583 0.136938
6.78855 4.45154 1.03602 -0.030663 0.013259 -0.038759
8.62504 17.95760 3.74885 0.040591 -0.362023 -0.146678
8.72322 4.45409 16.10296 -0.059645 -0.010072 0.033430
6.76475 6.39502 2.41390 0.004997 -0.096798 0.098594
6.69574 16.06803 1.03838 0.018167 0.036032 -0.119972
8.69817 6.39548 3.78724 0.000775 -0.086703 -0.082851
8.63257 16.07199 16.09244 -0.038277 -0.001498 0.165685
6.73386 14.13406 2.41792 -0.030005 0.092726 0.067638
6.73386 8.33366 1.05075 0.027235 -0.057145 -0.073356
8.66732 14.13406 3.78509 -0.039083 0.121508 -0.079154
8.66732 8.33366 16.08959 0.023010 -0.055368 0.064104
6.73386 10.26713 7.88659 -0.006158 -0.011563 0.016678
6.73386 12.20059 6.51942 -0.006964 -0.006623 0.004286
8.66732 10.26713 9.25376 0.003966 -0.008606 -0.037040
8.66732 12.20059 5.15225 -0.007193 0.011464 0.034362
6.66293 17.89889 7.96812 -0.218197 -0.573937 0.224885
6.78566 4.45190 6.50542 -0.058493 0.004336 -0.044363
8.61150 17.94374 9.23267 -0.035085 -0.471216 -0.250350
8.71868 4.45254 5.16599 -0.049536 -0.014478 0.024933
6.76442 6.39567 7.88239 0.008774 -0.100236 0.100438
6.69412 16.04950 6.52000 -0.002974 0.072507 -0.153710
8.69878 6.39540 9.25524 -0.011909 -0.088286 -0.089137
8.62923 16.07160 5.16036 -0.058301 0.014335 0.163466
6.73386 14.13406 7.88659 -0.035635 -0.053248 0.095681
6.73386 8.33366 6.51942 0.025128 -0.051739 -0.066379
8.66732 14.13406 9.25376 -0.026680 0.090717 -0.084012
8.66732 8.33366 5.15225 0.027166 -0.057984 0.062341
6.73386 10.26713 13.35526 0.009065 -0.008353 0.028841
6.73386 12.20059 11.98809 -0.013998 0.012178 -0.027236
8.66732 10.26713 14.72243 0.010307 -0.002171 -0.026026
8.66732 12.20059 10.62092 -0.002016 0.009551 0.032364
6.69830 17.94533 13.39246 -0.153291 -0.301837 0.151830
6.78764 4.45231 11.97195 -0.055096 0.014978 -0.043900
8.62425 17.96072 14.69022 0.027609 -0.383237 -0.181537
8.72027 4.45292 10.63356 -0.044481 0.001236 0.035715
6.76811 6.39577 13.34992 -0.001476 -0.107621 0.107262
6.70123 16.05720 11.98689 -0.026716 0.058079 -0.130444
8.70145 6.39637 14.72476 -0.002927 -0.091448 -0.100222
8.63605 16.06136 10.63953 -0.032571 0.054528 0.139876
6.73386 14.13406 13.35526 -0.004816 0.021251 0.149023
6.73386 8.33366 11.98809 0.021672 -0.053475 -0.078838
8.66732 14.13406 14.72243 -0.017829 0.070533 -0.074356
8.66732 8.33366 10.62092 0.025977 -0.055857 0.060630
6.26392 23.13174 7.01341 -0.027819 -0.335123 -0.573602
7.79145 25.16115 10.91231 0.065689 0.361047 0.265042
10.51720 19.54859 1.88507 0.103696 0.311326 -0.054609
10.59971 2.94442 1.81452 -0.139311 0.206459 -0.070601
0.81387 19.55602 4.31863 0.213663 0.269681 0.137977
0.91907 2.94525 15.32966 -0.116735 0.195269 0.092067
10.51172 19.53238 7.37743 0.123616 0.289793 -0.066155
10.59854 2.94317 7.28180 -0.137961 0.202463 -0.072723
0.84490 19.53142 9.76646 0.197424 0.249348 0.053638
0.91780 2.94199 4.39345 -0.114849 0.204597 0.104786
10.51713 19.54526 12.81148 0.067145 0.329240 -0.043880
10.59817 2.94495 12.74776 -0.146302 0.185543 -0.060622
0.81464 19.55071 15.25994 0.203477 0.299869 0.159567
0.91958 2.94384 9.86048 -0.115559 0.192081 0.093661
2.78302 19.55159 1.89004 0.117662 0.301127 -0.054851
2.86594 2.94424 1.81423 -0.136833 0.206381 -0.071907
4.67706 19.56096 4.30169 0.201562 0.269166 0.117077
4.78668 2.94520 15.32933 -0.115046 0.197987 0.093940
2.67923 19.39434 7.30644 0.121424 0.438296 -0.146148
2.86502 2.94313 7.28213 -0.133510 0.206452 -0.073854
4.61134 19.47092 9.88775 -0.035355 0.602983 0.020962
4.78469 2.94159 4.39404 -0.113608 0.204823 0.105477
2.78061 19.55239 12.82162 0.102662 0.309015 -0.038879
2.86418 2.94514 12.74811 -0.139272 0.185915 -0.063309
4.68469 19.54982 15.25367 0.204801 0.282265 0.133312
4.78748 2.94204 9.86269 -0.109058 0.196733 0.098937
6.64429 19.54914 1.88400 0.114433 0.295208 -0.058398
6.73287 2.94422 1.81414 -0.138345 0.206164 -0.071286
8.55182 19.55228 4.30444 0.216611 0.274766 0.110866
8.65317 2.94523 15.32920 -0.118327 0.197174 0.091518
6.64094 19.42005 7.31343 -0.376104 0.987222 -0.018408
6.73281 2.94268 7.28239 -0.132926 0.208333 -0.075339
8.52946 19.54080 9.76117 0.282629 0.317369 0.250338
8.65147 2.94161 4.39424 -0.116621 0.204471 0.105619
6.64098 19.53711 12.82156 0.123515 0.303921 -0.063229
6.73162 2.94358 12.74586 -0.142925 0.187706 -0.064849
8.54436 19.54294 15.26983 0.139296 0.345280 0.102816
8.65435 2.94185 9.86184 -0.118620 0.191959 0.093818
9.21486 26.02960 10.86096 -0.222051 0.163425 -0.283095
8.06454 24.14632 12.17867 -0.072215 0.009374 -0.331538
6.39012 25.95875 11.40117 -0.046487 -0.005612 -0.087658
6.33052 23.80557 5.47412 -0.129208 0.149731 -0.038552
4.94405 22.13379 7.24352 -0.088636 0.376655 -0.018885
7.57082 22.13745 7.05346 -0.022372 0.294721 0.080538
9.88579 20.07213 2.42582 0.021082 -0.163462 -0.315857
11.40933 2.42343 1.68151 0.147259 -0.036709 0.186517
0.21990 20.06848 3.73146 -0.095475 -0.068990 0.223179
1.74596 2.43915 15.40070 0.139897 -0.017996 -0.203796
9.87474 20.04192 7.92460 -0.011121 -0.150692 -0.270448
11.41130 2.42665 7.15078 0.150785 -0.035804 0.188487
0.22387 20.05525 9.21562 -0.033535 -0.149672 0.264063
1.74798 2.44068 4.46171 0.137771 -0.013794 -0.206635
9.89813 20.08253 13.35428 0.053475 -0.169193 -0.354061
11.40941 2.42488 12.62259 0.153716 -0.036377 0.189232
0.22470 20.07614 14.68022 -0.075992 -0.065270 0.251224
1.74777 2.43995 9.93308 0.137783 -0.011288 -0.201995
2.14491 20.07048 2.42658 0.010848 -0.155307 -0.313302
3.67617 2.42395 1.68184 0.145929 -0.034875 0.187261
4.07855 20.05710 3.70408 -0.081148 -0.072453 0.216010
5.61391 2.43972 15.40168 0.138745 -0.017354 -0.203328
2.12038 19.89387 7.94173 -0.077634 -0.011912 -0.302763
3.67774 2.42686 7.14954 0.147007 -0.036069 0.187905
4.14625 20.05723 9.24494 0.152160 -0.248236 0.478600
5.61543 2.44089 4.46089 0.135641 -0.010757 -0.207158
2.15283 20.07650 13.36567 0.016849 -0.149179 -0.318485
3.67639 2.42627 12.62325 0.148652 -0.031775 0.190541
4.08645 20.07110 14.67816 -0.071200 -0.084375 0.249515
5.61898 2.44273 9.93182 0.132099 -0.002672 -0.203580
6.01761 20.06899 2.43335 0.011754 -0.146669 -0.302465
7.54285 2.42353 1.68182 0.146330 -0.034962 0.186676
7.94786 20.06263 3.72521 -0.089514 -0.081455 0.234312
9.47982 2.43882 15.40097 0.140814 -0.019156 -0.203445
6.00912 20.07313 7.72076 0.471012 -0.480188 -0.708139
7.54621 2.42768 7.14857 0.146166 -0.034062 0.187255
7.95974 20.05765 9.15675 -0.159951 0.021819 0.115866
9.48196 2.44062 4.46111 0.138185 -0.012434 -0.207007
6.01750 20.05855 13.37244 0.013089 -0.133635 -0.302237
7.54573 2.42694 12.62414 0.150421 -0.029855 0.191948
7.95534 20.07159 14.68864 -0.016444 -0.117534 0.302581
9.48383 2.43989 9.93354 0.141539 -0.007417 -0.200090
10.63285 27.35644 10.31490 -0.249939 0.371185 0.020002
9.75638 26.75674 8.91303 -0.247858 -0.190839 0.335543
8.70369 29.10126 9.45478 0.500726 0.041551 -0.227714
8.39066 28.47493 11.08195 0.284426 0.096281 0.034648
7.61359 27.75933 9.71329 0.281587 0.062116 -0.356310
6.51224 27.98337 11.21847 0.034969 0.272071 0.239302
5.84928 27.17892 9.82398 -0.237883 -0.042173 -0.124366
4.41106 28.61169 10.87786 -0.426017 0.180510 0.228328
4.37455 27.77798 12.47825 0.187811 0.005469 -0.326617
3.58426 27.04715 11.06320 0.292442 -0.182377 -0.121162
7.56067 22.47326 13.12615 -0.251307 -0.319142 0.166694
6.43228 23.83229 13.41154 0.010562 0.071865 0.137228
5.19248 22.25546 12.01238 -0.011822 -0.050027 0.225378
6.52078 22.07558 10.88233 0.091708 -0.065696 0.010036
5.62781 23.61535 10.98938 -0.000519 -0.050773 0.197015
9.53909 21.84573 6.89003 0.351947 0.103309 -0.231535
8.70674 21.98782 5.33099 0.007617 -0.041534 -0.051492
10.00754 24.07462 5.56698 0.175530 -0.240352 -0.141341
9.47960 24.29063 7.22400 0.131676 0.026867 0.126335
8.34712 24.53330 5.88268 0.035621 -0.169875 -0.018701
3.10118 21.61875 7.87619 -0.236593 -0.004612 -0.181330
3.43301 23.31413 8.20129 0.328428 -0.014961 -0.081679
1.83180 23.12969 6.16917 -0.178293 -0.056788 0.410797
3.07197 22.17501 5.36255 -0.102064 -0.175566 0.134100
3.38754 23.85002 5.73819 -0.327001 -0.022498 0.383896
4.72158 23.01115 4.47548 -0.009170 -0.343627 -0.095295
4.61188 24.71354 4.82658 -0.037853 0.285508 -0.093021
4.64351 24.24814 2.61355 0.024597 0.092373 -0.554116
6.27226 23.51104 2.51096 -0.142883 -0.016710 0.280578
6.09668 25.24301 2.86931 0.001782 0.043006 0.202414
6.22003 25.32631 8.10298 -0.024008 0.525997 -0.068525
5.50080 24.08229 9.07849 -0.238900 0.031022 0.227438
8.54058 24.49517 8.73267 -0.000924 0.152420 -0.242943
7.87410 23.19212 9.62326 -0.152362 -0.258768 -0.201946
6.37920 24.31458 8.47018 -0.360471 -0.139420 -0.693006
7.64342 24.21020 9.28709 0.467093 0.398419 0.833277
9.61498 27.09691 9.96923 0.244730 -0.542360 0.099231
8.57150 28.18402 10.03627 -0.232909 0.215283 0.236110
5.83231 27.18395 10.92829 0.243030 -0.219707 -0.287742
4.46315 27.63357 11.38061 -0.324313 -0.158011 0.419753
7.01079 23.29211 12.64724 0.032719 -0.048818 0.038386
6.04987 22.78261 11.57461 -0.000270 -0.116072 -0.037585
8.78988 22.42424 6.33603 -0.111924 -0.091980 0.059611
9.16872 23.90178 6.25141 0.103161 0.121350 0.059903
3.55417 22.51490 7.43985 0.278717 0.090306 0.102075
2.90986 22.94245 6.13380 0.092700 -0.164812 -0.343708
5.30406 23.93213 4.48289 0.015699 0.041933 0.474146
5.65158 24.25356 3.04678 0.408126 -0.028446 -0.058154
-----------------------------------------------------------------------------------
total drift: -0.167577 -0.051406 0.015022
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1487.8562235433 eV
energy without entropy= -1487.8697134146 energy(sigma->0) = -1487.86072017
d Force = 0.4189971E+00[ 0.291E+00, 0.547E+00] d Energy = 0.4177938E+00 0.120E-02
d Force =-0.1699934E+03[-0.171E+03,-0.169E+03] d Ewald =-0.1699943E+03 0.890E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.417794 1 .order -0.418997 -0.547167 -0.290827
(g-gl).g = 0.224E+01 g.g = 0.227E+01 gl.gl = 0.332E+01
g(Force) = 0.227E+01 g(Stress)= 0.000E+00 ortho =-0.374E-01
gamma = 0.67364
trial = 0.24338
opt step = 0.53782 (harmonic = 0.51950) maximal distance =0.08730804
next E = -1488.030019 (d E = -0.59159)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 1) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) : 0.1059815E+00 (-0.9799143E+01)
number of electron 962.0000276 magnetization
augmentation part -3.1240416 magnetization
free energy = -0.148775023855E+04 energy without entropy= -0.148776362141E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
eigenvalue-minimisations : 2768
total energy-change (2. order) :-0.2971929E+00 (-0.3344054E+00)
number of electron 962.0000277 magnetization
augmentation part -3.1848932 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8264
0.8264
free energy = -0.148804743147E+04 energy without entropy= -0.148806080788E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 3) ---------------------------------------
eigenvalue-minimisations : 3136
total energy-change (2. order) : 0.1667017E-01 (-0.7180683E-02)
number of electron 962.0000276 magnetization
augmentation part -3.1967796 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4155
1.1005 1.7305
free energy = -0.148803076130E+04 energy without entropy= -0.148804412882E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 4) ---------------------------------------
eigenvalue-minimisations : 3000
total energy-change (2. order) : 0.5611618E-02 (-0.5386738E-02)
number of electron 962.0000276 magnetization
augmentation part -3.2069980 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3630
1.9910 1.0038 1.0942
free energy = -0.148802514968E+04 energy without entropy= -0.148803853363E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 5) ---------------------------------------
eigenvalue-minimisations : 2928
total energy-change (2. order) :-0.1777186E-02 (-0.1983939E-02)
number of electron 962.0000276 magnetization
augmentation part -3.1885284 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3299
2.2338 1.1201 1.1201 0.8457
free energy = -0.148802692687E+04 energy without entropy= -0.148804030468E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 6) ---------------------------------------
eigenvalue-minimisations : 3000
total energy-change (2. order) :-0.1033405E-03 (-0.3650971E-03)
number of electron 962.0000276 magnetization
augmentation part -3.1911012 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2547
2.3213 0.9011 0.9011 1.0750 1.0750
free energy = -0.148802703021E+04 energy without entropy= -0.148804040145E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 7) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1231348E-04 (-0.4529134E-04)
number of electron 962.0000276 magnetization
augmentation part -3.1927677 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3316
2.4527 1.3459 1.3459 0.8173 1.0138 1.0138
free energy = -0.148802701789E+04 energy without entropy= -0.148804038913E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 8) ---------------------------------------
eigenvalue-minimisations : 2808
total energy-change (2. order) :-0.1926494E-04 (-0.2682646E-04)
number of electron 962.0000276 magnetization
augmentation part -3.1916348 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2965
2.5273 1.5819 1.3465 0.8904 0.8904 0.9194 0.9194
free energy = -0.148802703716E+04 energy without entropy= -0.148804040643E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 9) ---------------------------------------
eigenvalue-minimisations : 3040
total energy-change (2. order) :-0.1958472E-04 (-0.7853495E-05)
number of electron 962.0000276 magnetization
augmentation part -3.1922773 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2601
2.5629 1.6259 1.2312 0.8219 0.9880 0.9880 0.9313 0.9313
free energy = -0.148802705674E+04 energy without entropy= -0.148804042475E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 10) ---------------------------------------
eigenvalue-minimisations : 2768
total energy-change (2. order) :-0.2713376E-04 (-0.7566967E-05)
number of electron 962.0000276 magnetization
augmentation part -3.1929565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2670
2.5521 1.9276 1.1083 1.1083 0.9069 0.9981 0.9981 0.9016 0.9016
free energy = -0.148802708388E+04 energy without entropy= -0.148804045175E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 11) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2928323E-04 (-0.6774600E-06)
number of electron 962.0000276 magnetization
augmentation part -3.1926517 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3516
2.4773 2.3527 1.5021 1.5021 0.9189 0.9189 0.9074 0.9074 1.0146 1.0146
free energy = -0.148802711316E+04 energy without entropy= -0.148804048122E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 12) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.4885092E-04 (-0.1062356E-05)
number of electron 962.0000276 magnetization
augmentation part -3.1926109 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3715
2.9535 2.5009 1.4322 1.4322 0.9009 0.9009 1.0597 1.0597 1.0097 1.0097
0.8275
free energy = -0.148802716201E+04 energy without entropy= -0.148804053039E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 13) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2277769E-04 (-0.1101342E-05)
number of electron 962.0000276 magnetization
augmentation part -3.1924772 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3350
3.1313 2.4699 1.4654 1.4654 0.8952 0.8952 1.0513 1.0513 1.0136 1.0136
0.7838 0.7838
free energy = -0.148802718479E+04 energy without entropy= -0.148804055337E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 14) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.9397736E-05 (-0.3929113E-06)
number of electron 962.0000276 magnetization
augmentation part -3.1924772 magnetization
free energy = -0.148802719419E+04 energy without entropy= -0.148804056300E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
1 -87.5346 2 -87.5302 3 -87.5372 4 -87.5308 5 -87.5543
6 -87.6912 7 -87.5620 8 -87.6879 9 -87.4333 10 -87.3969
11 -87.4317 12 -87.3984 13 -87.5303 14 -87.5326 15 -87.5309
16 -87.5321 17 -87.5346 18 -87.5352 19 -87.5328 20 -87.5382
21 -87.5200 22 -87.6974 23 -87.4993 24 -87.6928 25 -87.4359
26 -87.3867 27 -87.4322 28 -87.4021 29 -87.5308 30 -87.5317
31 -87.5384 32 -87.5316 33 -87.5376 34 -87.5370 35 -87.5365
36 -87.5362 37 -87.5508 38 -87.6955 39 -87.5418 40 -87.6928
41 -87.4346 42 -87.3645 43 -87.4313 44 -87.3651 45 -87.5110
46 -87.5321 47 -87.5220 48 -87.5312 49 -87.5370 50 -87.5354
51 -87.5364 52 -87.5356 53 -87.5634 54 -87.6922 55 -87.5594
56 -87.6890 57 -87.4341 58 -87.4005 59 -87.4318 60 -87.3975
61 -87.5348 62 -87.5334 63 -87.5301 64 -87.5327 65 -87.5251
66 -87.5218 67 -87.5280 68 -87.5377 69 -87.4087 70 -87.6957
71 -87.4646 72 -87.6934 73 -87.4334 74 -87.3310 75 -87.4318
76 -87.3996 77 -87.5057 78 -87.5267 79 -87.5250 80 -87.5308
81 -87.5375 82 -87.5363 83 -87.5373 84 -87.5283 85 -87.5553
86 -87.6963 87 -87.5439 88 -87.6945 89 -87.4348 90 -87.3792
91 -87.4319 92 -87.3500 93 -87.5123 94 -87.5320 95 -87.5308
96 -87.5294 97 -87.5355 98 -87.5311 99 -87.5358 100 -87.5271
101 -87.5536 102 -87.6919 103 -87.5458 104 -87.6879 105 -87.4337
106 -87.3990 107 -87.4315 108 -87.3949 109 -87.5301 110 -87.5329
111 -87.5344 112 -87.5318 113 -87.5268 114 -87.5243 115 -87.5337
116 -87.5370 117 -87.3900 118 -87.6974 119 -87.4821 120 -87.6933
121 -87.4343 122 -87.3275 123 -87.4334 124 -87.3999 125 -87.5004
126 -87.5278 127 -87.5337 128 -87.5309 129 -87.5365 130 -87.5356
131 -87.5351 132 -87.5355 133 -87.5388 134 -87.6969 135 -87.5354
136 -87.6958 137 -87.4348 138 -87.3760 139 -87.4309 140 -87.3784
141 -87.5136 142 -87.5316 143 -87.5194 144 -87.5322 145 -88.0710
146 -87.8811 147 -74.6047 148 -74.6506 149 -74.6081 150 -74.6513
151 -74.5774 152 -74.6631 153 -74.5958 154 -74.6568 155 -74.5861
156 -74.6572 157 -74.5843 158 -74.6612 159 -74.6348 160 -74.6524
161 -74.5914 162 -74.6536 163 -74.4652 164 -74.6619 165 -74.4730
166 -74.6582 167 -74.5885 168 -74.6601 169 -74.5901 170 -74.6662
171 -74.6078 172 -74.6520 173 -74.5834 174 -74.6513 175 -74.2790
176 -74.6655 177 -74.5285 178 -74.6575 179 -74.5690 180 -74.6612
181 -74.5639 182 -74.6675 183 -74.3950 184 -73.9931 185 -74.3993
186 -74.5054 187 -74.6609 188 -74.1929 189 -38.7359 190 -38.9028
191 -38.5839 192 -38.8781 193 -38.6716 194 -38.9191 195 -38.5721
196 -38.8830 197 -38.7341 198 -38.9083 199 -38.5663 200 -38.8888
201 -38.7777 202 -38.9044 203 -38.6031 204 -38.8812 205 -38.6055
206 -38.9180 207 -38.6701 208 -38.8837 209 -38.7266 210 -38.9088
211 -38.5743 212 -38.8934 213 -38.7437 214 -38.9043 215 -38.5772
216 -38.8787 217 -38.3927 218 -38.9232 219 -38.3062 220 -38.8837
221 -38.7077 222 -38.9122 223 -38.6003 224 -38.8995 225 -36.1302
226 -35.9632 227 -36.3206 228 -36.0970 229 -36.2768 230 -36.2395
231 -36.2759 232 -36.0677 233 -35.9729 234 -36.1626 235 -35.6823
236 -35.5349 237 -35.7201 238 -35.5401 239 -35.7293 240 -35.7818
241 -35.5787 242 -35.9543 243 -35.9142 244 -35.7307 245 -36.2761
246 -36.1266 247 -36.1186 248 -35.9724 249 -36.1913 250 -36.2433
251 -36.2878 252 -36.1584 253 -36.0258 254 -36.0782 255 -36.1976
256 -36.1923 257 -36.0672 258 -35.9282 259 -52.4968 260 -52.3074
261 -54.1208 262 -52.7648 263 -54.0127 264 -52.7981 265 -53.5432
266 -52.2559 267 -53.6717 268 -52.4004 269 -54.1716 270 -52.6559
271 -54.0567 272 -52.8044
E-fermi : 1.8369 XC(G=0): -6.7024 alpha+bet : -7.1565
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
18.918 26.396 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
26.396 36.836 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 441.19772 441.19772 441.19772
Ewald 38407.79592-47640.87005 34699.35454 -684.79338 490.94534 -3.90559
Hartree 49793.73174-35560.46739 47155.98754 273.90618 717.84761 90.16333
E(xc) -3547.78179 -3544.77188 -3551.91038 -4.72496 -0.97428 -0.65487
Local ************ 71519.41179-94038.21974 69.13039 -1248.52466 -115.97637
n-local 4318.13606 4363.33841 4275.45846 -18.19821 -4.11033 0.51889
augment -567.47370 -572.33232 -541.47055 22.07210 2.21979 1.52984
Kinetic 11254.66043 10952.81611 11556.16622 353.72848 43.92359 25.30668
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3212395 -41.6776068 -3.4361892 11.1205939 1.3270641 -3.0181014
in kB -0.9176568 -11.5155017 -0.9494173 3.0726145 0.3666671 -0.8338999
external PRESSURE = -4.4608586 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5798.70
direct lattice vectors reciprocal lattice vectors
11.600790000 0.000000000 0.000000000 0.086201026 0.000000000 0.000000000
0.000000000 30.467720000 0.000000000 0.000000000 0.032821622 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
11.600790000 30.467720000 16.406010000 0.086201026 0.032821622 0.060953273
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.122E+03 -.370E+02 0.800E+02 -.764E-12 0.301E-11 0.398E-12 0.122E+03 0.369E+02 -.799E+02 -.178E-01 0.349E-01 -.112E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.60079 10.26713 2.41792 0.009902 -0.002621 0.035006
10.60079 12.20059 1.05075 -0.009827 0.000023 -0.038236
0.93346 10.26713 3.78509 -0.007327 -0.004521 -0.030863
0.93346 12.20059 16.08959 -0.020101 0.020489 0.048521
10.56548 17.93999 2.45092 -0.180320 -0.154727 0.188450
10.65651 4.45468 1.03964 -0.029660 0.062780 -0.124199
0.88959 17.95120 3.75780 0.034410 -0.264769 -0.225931
0.99005 4.45672 16.09954 -0.051658 0.051155 0.132239
10.63316 6.39828 2.41201 0.002490 -0.102935 0.149886
10.56199 16.06095 1.04240 0.018776 0.038398 -0.221974
0.96598 6.39895 3.78934 -0.003332 -0.101217 -0.136486
0.89553 16.06750 16.08869 -0.042520 -0.012737 0.260528
10.60079 14.13406 2.41792 -0.020473 0.047255 0.095728
10.60079 8.33366 1.05075 0.027208 -0.034025 -0.086188
0.93346 14.13406 3.78509 -0.056126 0.044620 -0.142654
0.93346 8.33366 16.08959 0.022935 -0.032024 0.077381
10.60079 10.26713 7.88659 -0.004669 -0.006000 0.031188
10.60079 12.20059 6.51942 -0.006407 0.004786 -0.028108
0.93346 10.26713 9.25376 0.008452 -0.009013 -0.033652
0.93346 12.20059 5.15225 -0.002763 0.011106 0.037306
10.54561 17.91713 7.93003 -0.151720 -0.150109 0.196639
10.65356 4.45482 6.50853 -0.051746 0.059778 -0.133562
0.86366 17.90611 9.24262 0.054799 -0.217812 -0.244461
0.98594 4.45508 5.16201 -0.051326 0.050008 0.125335
10.63308 6.39951 7.88117 0.009516 -0.115726 0.145120
10.56116 16.05339 6.50805 -0.013665 0.050354 -0.215543
0.96708 6.39913 9.25696 -0.012483 -0.094003 -0.137903
0.89088 16.06314 5.15003 -0.011870 0.000628 0.254875
10.60079 14.13406 7.88659 -0.037426 0.018451 0.106563
10.60079 8.33366 6.51942 0.024502 -0.025980 -0.086617
0.93346 14.13406 9.25376 -0.045216 0.043611 -0.095959
0.93346 8.33366 5.15225 0.031055 -0.032986 0.077018
10.60079 10.26713 13.35526 0.008838 -0.006593 0.029259
10.60079 12.20059 11.98809 -0.013890 0.013333 -0.030251
0.93346 10.26713 14.72243 0.011126 -0.003519 -0.025162
0.93346 12.20059 10.62092 -0.004520 0.001763 0.023988
10.56061 17.94285 13.39051 -0.161827 -0.099369 0.190836
10.65560 4.45539 11.97578 -0.049318 0.065781 -0.134886
0.88646 17.95158 14.69124 0.015059 -0.263652 -0.235831
0.98723 4.45660 10.62970 -0.041886 0.052995 0.125746
10.63652 6.39917 13.34823 -0.000864 -0.110656 0.155284
10.55476 16.05157 12.00208 -0.012814 0.075643 -0.274955
0.96942 6.39961 14.72666 -0.008535 -0.101843 -0.150073
0.88051 16.04573 10.64954 -0.010824 0.005342 0.246724
10.60079 14.13406 13.35526 -0.045862 -0.059857 0.214974
10.60079 8.33366 11.98809 0.023623 -0.030077 -0.092731
0.93346 14.13406 14.72243 -0.014559 0.037432 -0.096866
0.93346 8.33366 10.62092 0.025470 -0.030800 0.072553
2.86693 10.26713 2.41792 0.011777 -0.004088 0.035450
2.86693 12.20059 1.05075 -0.007424 0.003292 -0.039921
4.80039 10.26713 3.78509 -0.006220 -0.004975 -0.030284
4.80039 12.20059 16.08959 -0.012422 0.014739 0.045813
2.83045 17.93980 2.45276 -0.184805 -0.161119 0.188785
2.92255 4.45475 1.03958 -0.031635 0.063335 -0.123502
4.75618 17.94976 3.75704 0.036648 -0.269987 -0.213198
4.85698 4.45688 16.09962 -0.050821 0.049279 0.130834
2.89934 6.39833 2.41211 0.002730 -0.102816 0.149776
2.82574 16.06134 1.04302 0.015643 0.037931 -0.221241
4.83310 6.39888 3.78930 -0.003444 -0.100664 -0.135880
4.76035 16.06629 16.09075 -0.038442 -0.014909 0.265217
2.86693 14.13406 2.41792 -0.029221 0.052903 0.100937
2.86693 8.33366 1.05075 0.026986 -0.034514 -0.087085
4.80039 14.13406 3.78509 -0.019552 0.049941 -0.143039
4.80039 8.33366 16.08959 0.023780 -0.032048 0.077693
2.86693 10.26713 7.88659 -0.003856 -0.012101 0.012679
2.86693 12.20059 6.51942 -0.008568 -0.020705 0.013197
4.80039 10.26713 9.25376 0.006246 -0.011660 -0.027039
4.80039 12.20059 5.15225 -0.004991 0.011291 0.037478
2.80563 17.82241 7.93893 -0.124523 -0.091728 0.258566
2.91954 4.45471 6.50886 -0.050434 0.061213 -0.136409
4.71610 17.89657 9.27607 0.019352 -0.075265 -0.307587
4.85254 4.45507 5.16216 -0.049342 0.048953 0.125270
2.89956 6.39935 7.88046 0.005910 -0.115326 0.148338
2.82722 16.01250 6.49477 0.003884 0.058003 -0.297127
4.83372 6.39888 9.25700 -0.012035 -0.092897 -0.136996
4.76838 16.06108 5.15299 -0.014441 0.022734 0.266504
2.86693 14.13406 7.88659 -0.032171 -0.185738 0.148452
2.86693 8.33366 6.51942 0.025305 -0.026252 -0.079483
4.80039 14.13406 9.25376 -0.032982 -0.030487 -0.108322
4.80039 8.33366 5.15225 0.028835 -0.033217 0.076982
2.86693 10.26713 13.35526 0.007239 -0.006072 0.030070
2.86693 12.20059 11.98809 -0.010821 0.012318 -0.031793
4.80039 10.26713 14.72243 0.010623 -0.003131 -0.026528
4.80039 12.20059 10.62092 -0.010031 -0.004524 0.010268
2.82617 17.94483 13.38909 -0.155653 -0.117514 0.177332
2.92145 4.45577 11.97601 -0.050827 0.066767 -0.137638
4.75219 17.94629 14.69063 0.015574 -0.241766 -0.230802
4.85385 4.45674 10.63013 -0.041857 0.046900 0.124485
2.90279 6.39948 13.34843 -0.000409 -0.110945 0.154621
2.81448 16.05236 12.00022 0.000263 0.065493 -0.268111
4.83664 6.39961 14.72658 -0.009994 -0.101488 -0.150253
4.75300 16.02543 10.66153 -0.010127 0.067693 0.212042
2.86693 14.13406 13.35526 -0.058557 -0.047242 0.210987
2.86693 8.33366 11.98809 0.023714 -0.028427 -0.093321
4.80039 14.13406 14.72243 -0.025110 0.057044 -0.104555
4.80039 8.33366 10.62092 0.026591 -0.031549 0.068830
6.73386 10.26713 2.41792 0.008894 -0.003010 0.034989
6.73386 12.20059 1.05075 -0.000307 0.003664 -0.039535
8.66732 10.26713 3.78509 -0.005230 -0.005715 -0.028532
8.66732 12.20059 16.08959 -0.015135 0.016849 0.045983
6.69522 17.93931 2.44861 -0.181479 -0.147904 0.188822
6.78968 4.45472 1.03947 -0.029025 0.062534 -0.123364
8.62136 17.94416 3.75179 0.027275 -0.247562 -0.212469
8.72407 4.45666 16.09943 -0.050701 0.049652 0.129312
6.76641 6.39823 2.41203 0.001875 -0.102255 0.149795
6.69300 16.06067 1.04119 0.018467 0.033255 -0.220736
8.69999 6.39881 3.78945 -0.003242 -0.100617 -0.136651
8.62967 16.06549 16.09053 -0.032636 -0.013107 0.265690
6.73386 14.13406 2.41792 -0.030865 0.044193 0.093029
6.73386 8.33366 1.05075 0.027488 -0.034078 -0.086149
8.66732 14.13406 3.78509 -0.045926 0.081830 -0.094186
8.66732 8.33366 16.08959 0.023473 -0.032247 0.076166
6.73386 10.26713 7.88659 -0.005934 -0.010619 0.016590
6.73386 12.20059 6.51942 -0.007981 -0.007587 0.003227
8.66732 10.26713 9.25376 0.004423 -0.008476 -0.035204
8.66732 12.20059 5.15225 -0.007475 0.010058 0.031616
6.65649 17.87850 7.96797 -0.219473 0.079534 0.076448
6.78630 4.45475 6.50885 -0.049872 0.057704 -0.134560
8.60507 17.92879 9.23473 -0.016358 -0.344546 -0.299145
8.71942 4.45507 5.16228 -0.047908 0.048948 0.123821
6.76615 6.39916 7.88062 0.007295 -0.112951 0.147587
6.69119 16.04444 6.52409 0.001076 0.011504 -0.279716
8.70034 6.39859 9.25699 -0.010133 -0.092048 -0.136530
8.62475 16.06533 5.15931 -0.038017 0.000374 0.248496
6.73386 14.13406 7.88659 -0.036483 -0.099771 0.125275
6.73386 8.33366 6.51942 0.025473 -0.027073 -0.080420
8.66732 14.13406 9.25376 -0.027167 0.048959 -0.098964
8.66732 8.33366 5.15225 0.027901 -0.033432 0.075837
6.73386 10.26713 13.35526 0.008957 -0.007912 0.027432
6.73386 12.20059 11.98809 -0.014562 0.010510 -0.025857
8.66732 10.26713 14.72243 0.010437 -0.001849 -0.024652
8.66732 12.20059 10.62092 -0.003373 0.007511 0.028644
6.69397 17.93053 13.39129 -0.156570 -0.097102 0.172572
6.78844 4.45540 11.97535 -0.047785 0.062447 -0.132261
8.62044 17.94684 14.69306 0.015274 -0.196935 -0.220671
8.72112 4.45590 10.62991 -0.039619 0.048788 0.121963
6.76984 6.39889 13.34808 -0.000499 -0.108647 0.155694
6.69872 16.04947 11.99116 -0.018232 0.061793 -0.240851
8.70330 6.39954 14.72666 -0.008120 -0.101554 -0.149597
8.63291 16.05471 10.63860 -0.034845 0.022661 0.220272
6.73386 14.13406 13.35526 -0.006795 -0.037668 0.182930
6.73386 8.33366 11.98809 0.022093 -0.030738 -0.091531
8.66732 14.13406 14.72243 -0.018515 0.027714 -0.093722
8.66732 8.33366 10.62092 0.025984 -0.033338 0.072416
6.26298 23.14429 7.00606 0.206290 -0.475197 -0.396625
7.78265 25.17110 10.90418 0.045117 -0.050647 0.670377
10.51757 19.53467 1.87254 0.092085 0.259456 -0.005635
10.60185 2.95518 1.82572 -0.320936 0.248706 -0.023024
0.82394 19.53929 4.33428 -0.283258 0.710134 -0.326630
0.92048 2.95620 15.31879 -0.261152 0.191179 0.055235
10.51355 19.51694 7.36548 -0.000322 0.303704 0.075874
10.60058 2.95381 7.29297 -0.322476 0.241309 -0.024526
0.85611 19.51386 9.77882 -0.185299 0.546582 -0.265322
0.91917 2.95286 4.38281 -0.264128 0.200642 0.064959
10.51646 19.53218 12.79806 0.118845 0.185279 -0.034459
10.59997 2.95555 12.75900 -0.321119 0.224194 -0.020262
0.82429 19.53427 15.27623 -0.260896 0.707051 -0.275450
0.92100 2.95472 9.84959 -0.254284 0.190487 0.058182
2.78370 19.53754 1.87824 0.102229 0.266211 -0.010605
2.86809 2.95506 1.82540 -0.317563 0.245539 -0.024060
4.68593 19.54502 4.31519 -0.218721 0.623708 -0.278668
4.78822 2.95620 15.31850 -0.263917 0.194292 0.055309
2.67461 19.37516 7.28828 0.002478 0.421684 0.072270
2.86709 2.95386 7.29328 -0.313338 0.237383 -0.023816
4.60934 19.46097 9.90485 0.085661 0.147720 0.023605
4.78607 2.95251 4.38342 -0.263051 0.198687 0.064897
2.78089 19.53916 12.80904 0.090455 0.237981 0.019531
2.86594 2.95595 12.75935 -0.304094 0.210167 -0.021416
4.69455 19.53318 15.26897 -0.250746 0.673861 -0.278217
4.78904 2.95312 9.85196 -0.246258 0.184726 0.062032
6.64434 19.53492 1.87172 0.093159 0.260963 -0.007898
6.73505 2.95502 1.82531 -0.322659 0.248177 -0.023123
8.56191 19.53623 4.31853 -0.233056 0.644417 -0.304219
8.65467 2.95616 15.31831 -0.269478 0.198087 0.054553
6.63353 19.41461 7.29318 0.262307 -0.135490 -0.170772
6.73500 2.95343 7.29352 -0.317389 0.241871 -0.024346
8.54314 19.52102 9.78064 -0.544142 1.072798 -0.577886
8.65283 2.95245 4.38365 -0.268585 0.202196 0.065864
6.64148 19.52335 12.80843 0.089929 0.229174 0.015481
6.73351 2.95428 12.75694 -0.319159 0.219374 -0.023052
8.55110 19.52853 15.28477 -0.132129 0.527965 -0.174048
8.65600 2.95262 9.85101 -0.272273 0.199160 0.059415
9.20229 26.02451 10.86349 0.018902 0.392481 -0.297029
8.05677 24.15179 12.18193 0.019883 0.217019 -0.640143
6.38929 25.95077 11.40818 -0.394636 0.579323 -0.263797
6.34094 23.80575 5.47669 -0.502526 0.358915 -0.585353
4.95157 22.14857 7.23840 -0.259373 0.258117 -0.023822
7.57018 22.14283 7.04442 -0.171467 0.334625 0.224617
9.89068 20.07175 2.40632 0.042487 -0.225802 -0.326523
11.40284 2.42869 1.69474 0.325611 -0.141781 0.158672
0.22108 20.07631 3.74688 0.390050 -0.548488 0.675307
1.74007 2.44463 15.38754 0.280522 -0.093402 -0.193582
9.87759 20.04063 7.90814 0.116023 -0.290837 -0.369569
11.40496 2.43208 7.16405 0.330168 -0.139571 0.160845
0.22787 20.05944 9.23337 0.334302 -0.515700 0.567356
1.74213 2.44627 4.44840 0.283172 -0.091049 -0.197857
9.90457 20.08211 13.33336 0.010598 -0.174149 -0.314037
11.40309 2.43029 12.63599 0.323736 -0.134571 0.163939
0.22693 20.08431 14.69725 0.379316 -0.530752 0.669976
1.74209 2.44536 9.91999 0.273242 -0.081502 -0.191892
2.14938 20.07015 2.40698 0.035601 -0.220602 -0.327370
3.66972 2.42924 1.69509 0.323046 -0.138588 0.159821
4.08031 20.06364 3.71814 0.332957 -0.475477 0.603545
5.60802 2.44524 15.38857 0.283933 -0.095270 -0.192541
2.12039 19.88923 7.92448 0.071732 -0.176717 -0.446508
3.67143 2.43220 7.16272 0.321672 -0.136798 0.160689
4.15861 20.05938 9.26987 0.064198 -0.183940 0.332306
5.60957 2.44652 4.44754 0.281341 -0.087825 -0.198713
2.15769 20.07662 13.34614 0.035101 -0.207517 -0.327079
3.67019 2.43165 12.63668 0.308625 -0.122831 0.167055
4.08856 20.07847 14.69509 0.374635 -0.529600 0.647077
5.61348 2.44826 9.91864 0.267002 -0.071293 -0.194382
6.02242 20.06887 2.41443 0.041816 -0.217162 -0.320581
7.53634 2.42883 1.69507 0.327050 -0.141362 0.158653
7.94926 20.06930 3.74073 0.354646 -0.510868 0.635065
9.47384 2.44432 15.38782 0.287940 -0.098778 -0.192649
6.02292 20.06574 7.68389 -0.129697 0.086165 -0.293056
7.53993 2.43309 7.16170 0.325761 -0.137633 0.159201
7.95653 20.06958 9.16458 0.640646 -0.773485 0.926405
9.47607 2.44625 4.44776 0.286352 -0.091303 -0.198303
6.02243 20.05847 13.35357 0.058706 -0.209116 -0.333390
7.53954 2.43245 12.63767 0.322457 -0.128243 0.167580
7.95967 20.07770 14.70785 0.254679 -0.412974 0.544704
9.47811 2.44545 9.92050 0.292989 -0.086994 -0.188743
10.63314 27.34091 10.32262 -0.077312 0.395661 0.118811
9.77113 26.73988 8.91321 -0.305114 -0.089296 0.616859
8.75149 29.10132 9.44608 0.498616 0.102968 -0.245962
8.40349 28.48393 11.07162 0.271255 0.123710 0.035415
7.62232 27.78650 9.69393 0.381417 0.075934 -0.315227
6.50337 27.98479 11.21744 0.027925 0.302677 0.257098
5.83712 27.17762 9.82552 -0.255036 -0.039306 -0.126919
4.38281 28.61903 10.88389 -0.396375 -0.463585 0.534181
4.36137 27.76544 12.48564 0.179041 -0.019604 -0.242778
3.58656 27.03341 11.07213 -0.138310 -0.479138 -0.267960
7.56828 22.47961 13.12661 -0.305566 -0.307068 0.141613
6.43235 23.83293 13.41551 0.017231 0.028496 0.093303
5.19697 22.25062 12.03225 -0.002145 -0.053017 0.190334
6.51659 22.07061 10.88789 0.079780 -0.059794 0.017997
5.61375 23.60565 10.99395 0.021531 -0.053884 0.207864
9.53936 21.84520 6.88764 0.279577 0.160210 -0.267470
8.70425 21.99077 5.32786 0.039314 0.007489 0.016435
10.01682 24.05911 5.55715 0.158782 -0.220615 -0.107958
9.49660 24.29395 7.21673 0.127786 0.034287 0.135891
8.36386 24.54522 5.87446 0.039784 -0.193492 0.003369
3.11208 21.62212 7.88431 -0.201923 -0.029310 -0.205090
3.44056 23.31733 8.21700 0.343715 -0.179646 -0.307559
1.81174 23.10930 6.20749 0.029029 -0.094743 0.352158
3.05611 22.17517 5.37642 -0.081542 -0.286661 -0.011189
3.34558 23.85522 5.74040 -0.213576 0.078215 0.325531
4.72543 23.01329 4.47293 -0.025112 -0.342267 -0.116833
4.61185 24.71930 4.81591 0.005605 0.253218 -0.082813
4.65271 24.25522 2.58857 0.487361 0.097140 -0.330756
6.28963 23.51442 2.50714 -0.101506 -0.061519 0.275388
6.11582 25.24324 2.87206 0.048853 0.143125 0.179967
6.21567 25.33636 8.10036 -0.021058 0.523015 -0.084471
5.50363 24.08954 9.06739 -0.376784 -0.013427 0.323951
8.53217 24.50550 8.73374 0.220154 0.216335 -0.365209
7.86854 23.20810 9.61832 -0.103524 -0.421108 -0.125814
6.37686 24.32250 8.46107 -0.119836 -0.037149 -0.604158
7.64355 24.22352 9.28869 0.068637 0.396672 0.608125
9.62037 27.08668 9.97876 0.068608 -0.622047 -0.348129
8.59023 28.19178 10.02725 -0.345525 0.033073 0.288537
5.81647 27.19289 10.92821 0.471793 -0.733367 -0.117294
4.44539 27.61508 11.39167 0.121813 0.883803 0.134965
7.01152 23.29580 12.64586 -0.010593 -0.086868 0.203868
6.04729 22.77901 11.58083 -0.021510 -0.128636 -0.055386
8.78692 22.42858 6.33597 0.022719 -0.169795 -0.069192
9.17768 23.90464 6.24704 0.111726 0.087510 0.018794
3.56259 22.51740 7.44156 0.224986 0.296681 0.340462
2.89797 22.93997 6.14272 -0.183197 -0.110794 -0.105781
5.30256 23.93678 4.47080 0.324770 -0.004471 0.773260
5.67123 24.25654 3.04143 -0.206733 -0.094378 -0.227506
-----------------------------------------------------------------------------------
total drift: -0.108373 -0.088775 0.076869
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1488.0271941878 eV
energy without entropy= -1488.0405630032 energy(sigma->0) = -1488.03165046
d Force = 0.1726344E+00[-0.658E-02, 0.352E+00] d Energy = 0.1709706E+00 0.166E-02
d Force =-0.2084176E+03[-0.210E+03,-0.207E+03] d Ewald =-0.2084191E+03 0.148E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 1) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) :-0.2579203E+00 (-0.5424401E+01)
number of electron 962.0000219 magnetization
augmentation part -3.1314089 magnetization
free energy = -0.148828510514E+04 energy without entropy= -0.148829860605E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
eigenvalue-minimisations : 2896
total energy-change (2. order) :-0.1552758E+00 (-0.1807689E+00)
number of electron 962.0000221 magnetization
augmentation part -3.1836220 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8949
0.8949
free energy = -0.148844038092E+04 energy without entropy= -0.148845384913E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 3) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) : 0.5769801E-02 (-0.5110511E-02)
number of electron 962.0000222 magnetization
augmentation part -3.2081273 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4182
1.0470 1.7894
free energy = -0.148843461112E+04 energy without entropy= -0.148844808869E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 4) ---------------------------------------
eigenvalue-minimisations : 3024
total energy-change (2. order) : 0.1811528E-02 (-0.2557601E-02)
number of electron 962.0000222 magnetization
augmentation part -3.2033207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3599
2.2110 0.9343 0.9343
free energy = -0.148843279959E+04 energy without entropy= -0.148844629699E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 5) ---------------------------------------
eigenvalue-minimisations : 2904
total energy-change (2. order) :-0.6275654E-03 (-0.7756096E-03)
number of electron 962.0000222 magnetization
augmentation part -3.1918243 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3520
2.4190 1.0587 1.0587 0.8716
free energy = -0.148843342715E+04 energy without entropy= -0.148844692123E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 6) ---------------------------------------
eigenvalue-minimisations : 3040
total energy-change (2. order) :-0.8656920E-05 (-0.3453278E-03)
number of electron 962.0000222 magnetization
augmentation part -3.1990790 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2845
2.3712 0.9810 0.9810 1.0447 1.0447
free energy = -0.148843343581E+04 energy without entropy= -0.148844693144E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 7) ---------------------------------------
eigenvalue-minimisations : 3024
total energy-change (2. order) : 0.4247332E-04 (-0.4777764E-04)
number of electron 962.0000222 magnetization
augmentation part -3.1990295 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3176
2.4831 1.3156 1.3156 0.8137 0.9889 0.9889
free energy = -0.148843339334E+04 energy without entropy= -0.148844688921E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 8) ---------------------------------------
eigenvalue-minimisations : 2832
total energy-change (2. order) :-0.1236974E-04 (-0.2458645E-04)
number of electron 962.0000222 magnetization
augmentation part -3.1977625 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3003
2.6129 1.4619 1.4619 0.9079 0.9079 0.8748 0.8748
free energy = -0.148843340571E+04 energy without entropy= -0.148844690154E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 9) ---------------------------------------
eigenvalue-minimisations : 2440
total energy-change (2. order) :-0.1073742E-04 (-0.2857120E-05)
number of electron 962.0000222 magnetization
augmentation part -3.1985383 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3214
2.5864 1.9150 0.9728 0.9728 1.1364 1.1364 0.9959 0.8557
free energy = -0.148843341645E+04 energy without entropy= -0.148844691314E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 10) ---------------------------------------
eigenvalue-minimisations : 2680
total energy-change (2. order) :-0.2155428E-04 (-0.5248570E-05)
number of electron 962.0000222 magnetization
augmentation part -3.1992649 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2909
2.6412 2.0348 1.2861 1.2861 0.9044 0.9044 0.8826 0.8395 0.8395
free energy = -0.148843343800E+04 energy without entropy= -0.148844693488E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 11) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1193277E-04 (-0.6258643E-06)
number of electron 962.0000222 magnetization
augmentation part -3.1990715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3291
2.6267 2.3587 1.4186 1.4186 0.9031 0.9031 0.9763 0.9763 0.8547 0.8547
free energy = -0.148843344993E+04 energy without entropy= -0.148844694692E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 12) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1654096E-04 (-0.5054978E-06)
number of electron 962.0000222 magnetization
augmentation part -3.1989266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3575
3.0456 2.4854 1.4426 1.4426 0.9294 0.9294 0.9988 0.9988 0.9282 0.9282
0.8030
free energy = -0.148843346647E+04 energy without entropy= -0.148844696354E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 13) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1584087E-04 (-0.4439649E-06)
number of electron 962.0000222 magnetization
augmentation part -3.1988294 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3677
3.2986 2.4685 1.4363 1.4363 0.9143 0.9143 0.9999 0.9999 1.2603 1.0259
0.8287 0.8287
free energy = -0.148843348231E+04 energy without entropy= -0.148844697945E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 14) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.9116062E-05 (-0.1954310E-06)
number of electron 962.0000222 magnetization
augmentation part -3.1988294 magnetization
free energy = -0.148843349143E+04 energy without entropy= -0.148844698860E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
1 -87.5371 2 -87.5354 3 -87.5397 4 -87.5361 5 -87.5621
6 -87.6907 7 -87.5722 8 -87.6875 9 -87.4324 10 -87.4025
11 -87.4307 12 -87.4056 13 -87.5365 14 -87.5334 15 -87.5373
16 -87.5330 17 -87.5367 18 -87.5397 19 -87.5348 20 -87.5428
21 -87.5319 22 -87.6961 23 -87.5116 24 -87.6920 25 -87.4349
26 -87.3933 27 -87.4313 28 -87.4105 29 -87.5363 30 -87.5323
31 -87.5444 32 -87.5324 33 -87.5400 34 -87.5417 35 -87.5391
36 -87.5405 37 -87.5601 38 -87.6947 39 -87.5542 40 -87.6923
41 -87.4337 42 -87.3723 43 -87.4305 44 -87.3712 45 -87.5171
46 -87.5329 47 -87.5288 48 -87.5319 49 -87.5395 50 -87.5404
51 -87.5390 52 -87.5401 53 -87.5708 54 -87.6917 55 -87.5691
56 -87.6884 57 -87.4331 58 -87.4060 59 -87.4307 60 -87.4042
61 -87.5408 62 -87.5342 63 -87.5371 64 -87.5335 65 -87.5268
66 -87.5257 67 -87.5301 68 -87.5424 69 -87.4193 70 -87.6944
71 -87.4820 72 -87.6925 73 -87.4322 74 -87.3369 75 -87.4306
76 -87.4080 77 -87.5112 78 -87.5271 79 -87.5311 80 -87.5316
81 -87.5399 82 -87.5408 83 -87.5395 84 -87.5325 85 -87.5636
86 -87.6955 87 -87.5553 88 -87.6935 89 -87.4339 90 -87.3862
91 -87.4310 92 -87.3592 93 -87.5180 94 -87.5328 95 -87.5367
96 -87.5300 97 -87.5378 98 -87.5354 99 -87.5383 100 -87.5316
101 -87.5605 102 -87.6913 103 -87.5565 104 -87.6874 105 -87.4327
106 -87.4042 107 -87.4304 108 -87.4016 109 -87.5352 110 -87.5336
111 -87.5415 112 -87.5326 113 -87.5293 114 -87.5295 115 -87.5362
116 -87.5417 117 -87.4151 118 -87.6959 119 -87.5049 120 -87.6923
121 -87.4332 122 -87.3376 123 -87.4324 124 -87.4091 125 -87.5076
126 -87.5286 127 -87.5411 128 -87.5318 129 -87.5388 130 -87.5403
131 -87.5374 132 -87.5405 133 -87.5472 134 -87.6956 135 -87.5467
136 -87.6946 137 -87.4337 138 -87.3834 139 -87.4299 140 -87.3894
141 -87.5197 142 -87.5323 143 -87.5253 144 -87.5331 145 -88.0364
146 -87.8513 147 -74.5393 148 -74.6741 149 -74.5379 150 -74.6750
151 -74.5118 152 -74.6845 153 -74.5294 154 -74.6816 155 -74.5252
156 -74.6772 157 -74.5140 158 -74.6828 159 -74.5701 160 -74.6759
161 -74.5251 162 -74.6776 163 -74.3901 164 -74.6839 165 -74.3940
166 -74.6831 167 -74.5238 168 -74.6803 169 -74.5229 170 -74.6876
171 -74.5445 172 -74.6756 173 -74.5182 174 -74.6753 175 -74.2113
176 -74.6871 177 -74.4507 178 -74.6823 179 -74.5076 180 -74.6812
181 -74.4979 182 -74.6878 183 -74.4260 184 -73.9935 185 -74.4165
186 -74.5189 187 -74.6602 188 -74.2116 189 -38.7271 190 -38.8444
191 -38.6107 192 -38.8334 193 -38.6653 194 -38.8585 195 -38.6010
196 -38.8389 197 -38.7306 198 -38.8466 199 -38.5950 200 -38.8436
201 -38.7660 202 -38.8472 203 -38.6234 204 -38.8364 205 -38.5833
206 -38.8602 207 -38.6899 208 -38.8405 209 -38.7184 210 -38.8521
211 -38.6043 212 -38.8505 213 -38.7338 214 -38.8460 215 -38.6044
216 -38.8321 217 -38.4652 218 -38.8641 219 -38.3340 220 -38.8388
221 -38.6972 222 -38.8518 223 -38.6282 224 -38.8491 225 -36.1207
226 -36.0015 227 -36.2509 228 -36.1291 229 -36.2727 230 -36.1490
231 -36.2736 232 -36.0461 233 -36.0505 234 -36.1281 235 -35.6621
236 -35.5210 237 -35.6907 238 -35.5238 239 -35.7156 240 -35.7570
241 -35.5653 242 -35.9222 243 -35.8942 244 -35.7275 245 -36.1871
246 -36.1171 247 -36.0440 248 -35.9680 249 -36.1605 250 -36.1466
251 -36.2299 252 -36.0695 253 -36.0318 254 -36.0398 255 -36.1095
256 -36.0901 257 -36.0096 258 -35.8703 259 -52.4637 260 -52.2745
261 -54.1012 262 -52.7506 263 -54.0110 264 -52.7809 265 -53.5452
266 -52.2423 267 -53.6706 268 -52.3966 269 -54.1358 270 -52.6174
271 -54.0406 272 -52.7712
E-fermi : 1.8136 XC(G=0): -6.7003 alpha+bet : -7.1565
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6406 2.00000
2 -19.4876 2.00000
3 -19.1090 2.00000
4 -19.0520 2.00000
5 -19.0516 2.00000
6 -19.0497 2.00000
7 -19.0444 2.00000
8 -19.0197 2.00000
9 -19.0195 2.00000
10 -19.0087 2.00000
11 -18.9913 2.00000
12 -18.9903 2.00000
13 -18.9879 2.00000
14 -18.9875 2.00000
15 -18.9630 2.00000
16 -18.9467 2.00000
17 -18.9262 2.00000
18 -18.9258 2.00000
19 -18.9241 2.00000
20 -18.9232 2.00000
21 -18.9218 2.00000
22 -18.9198 2.00000
23 -18.9188 2.00000
24 -18.9095 2.00000
25 -18.8938 2.00000
26 -18.8936 2.00000
27 -18.8884 2.00000
28 -18.8822 2.00000
29 -18.8594 2.00000
30 -18.8252 2.00000
31 -18.8032 2.00000
32 -18.7344 2.00000
33 -18.6947 2.00000
34 -18.6916 2.00000
35 -18.6808 2.00000
36 -18.6716 2.00000
37 -18.6483 2.00000
38 -18.6152 2.00000
39 -18.6035 2.00000
40 -18.6006 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
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0.161E+03 -.631E+02 -.793E+02 -.162E+03 0.625E+02 0.798E+02 0.478E+00 0.129E+01 -.846E+00 -.306E-03 0.556E-03 0.860E-03
0.412E+02 -.151E+03 -.230E+03 -.455E+02 0.147E+03 0.233E+03 0.430E+01 0.370E+01 -.275E+01 0.121E-03 -.602E-03 0.509E-03
0.120E+03 -.169E+03 -.744E+02 -.119E+03 0.169E+03 0.743E+02 -.474E+00 0.989E-01 0.230E+00 0.185E-03 -.619E-03 0.458E-03
-.192E+03 -.231E+03 0.122E+03 0.198E+03 0.232E+03 -.126E+03 -.566E+01 -.189E+00 0.371E+01 0.277E-03 -.913E-03 0.108E-03
-.162E+03 -.337E+03 0.109E+03 0.161E+03 0.337E+03 -.109E+03 0.964E+00 0.127E+00 0.323E-01 0.960E-05 -.402E-03 0.180E-03
0.188E+03 -.297E+03 -.726E+02 -.195E+03 0.298E+03 0.737E+02 0.656E+01 -.952E+00 -.940E+00 -.305E-03 -.102E-02 0.555E-03
0.167E+03 -.316E+03 0.103E+03 -.167E+03 0.316E+03 -.103E+03 -.262E+00 0.230E+00 0.296E+00 -.710E-04 -.976E-03 0.418E-03
0.104E+03 -.292E+03 0.172E+03 -.109E+03 0.292E+03 -.176E+03 0.473E+01 -.108E+00 0.422E+01 0.112E-02 -.459E-03 0.541E-03
-.590E+01 -.272E+03 0.204E+03 0.682E+01 0.272E+03 -.204E+03 -.140E+01 0.210E-01 0.214E-01 0.537E-03 0.347E-04 -.414E-03
-----------------------------------------------------------------------------------------------
-.116E+03 -.535E+02 0.797E+02 -.156E-12 0.216E-11 -.455E-12 0.115E+03 0.535E+02 -.797E+02 0.123E-02 -.563E-01 0.139E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.60079 10.26713 2.41792 0.010352 -0.002560 0.032543
10.60079 12.20059 1.05075 -0.011090 -0.002110 -0.034267
0.93346 10.26713 3.78509 -0.006982 -0.004392 -0.028397
0.93346 12.20059 16.08959 -0.020710 0.018983 0.045388
10.55972 17.92650 2.45223 -0.129633 0.149780 0.101888
10.65695 4.45811 1.04055 -0.033904 0.130851 -0.174561
0.88716 17.93721 3.75708 -0.029767 0.101843 -0.124960
0.98995 4.45948 16.09871 -0.037648 0.129926 0.176779
10.63449 6.39929 2.41271 -0.001032 -0.088943 0.142343
10.56018 16.05586 1.04156 0.006320 0.017404 -0.230740
0.96736 6.40010 3.78909 -0.008715 -0.093318 -0.131914
0.89255 16.06217 16.09094 -0.021480 -0.025017 0.269045
10.60079 14.13406 2.41792 -0.020287 0.021836 0.106249
10.60079 8.33366 1.05075 0.027876 -0.029439 -0.084524
0.93346 14.13406 3.78509 -0.058249 0.020348 -0.148652
0.93346 8.33366 16.08959 0.023568 -0.027300 0.076292
10.60079 10.26713 7.88659 -0.004087 -0.005777 0.028513
10.60079 12.20059 6.51942 -0.007192 0.002374 -0.023781
0.93346 10.26713 9.25376 0.008835 -0.009092 -0.030735
0.93346 12.20059 5.15225 -0.002843 0.009600 0.034586
10.53891 17.90222 7.93266 -0.105358 0.157903 0.086961
10.65332 4.45801 6.50923 -0.041565 0.129672 -0.177419
0.86124 17.89046 9.24119 0.010586 0.110238 -0.137697
0.98579 4.45781 5.16091 -0.045571 0.139436 0.177853
10.63461 6.40056 7.88190 0.000265 -0.105170 0.134700
10.55842 16.04811 6.50689 -0.017865 0.034968 -0.224126
0.96815 6.40021 9.25636 -0.010430 -0.079311 -0.130332
0.88841 16.05806 5.15230 -0.019898 -0.011101 0.252887
10.60079 14.13406 7.88659 -0.038129 -0.009171 0.115866
10.60079 8.33366 6.51942 0.025363 -0.021027 -0.084589
0.93346 14.13406 9.25376 -0.047737 0.018619 -0.100701
0.93346 8.33366 5.15225 0.031934 -0.026257 0.077745
10.60079 10.26713 13.35526 0.009015 -0.006376 0.026935
10.60079 12.20059 11.98809 -0.014334 0.011670 -0.026889
0.93346 10.26713 14.72243 0.011514 -0.003608 -0.022513
0.93346 12.20059 10.62092 -0.004641 -0.000794 0.019857
10.55464 17.93022 13.39242 -0.123450 0.175237 0.085077
10.65546 4.45886 11.97648 -0.039022 0.129354 -0.176267
0.88376 17.93732 14.69012 -0.037150 0.126735 -0.110495
0.98721 4.45971 10.62859 -0.038649 0.124477 0.172953
10.63785 6.39997 13.34904 -0.003985 -0.090189 0.144778
10.55182 16.04689 12.00168 -0.020847 0.065192 -0.283222
0.97075 6.40062 14.72596 -0.011608 -0.091427 -0.138252
0.87726 16.03958 10.65293 -0.001213 -0.005677 0.248814
10.60079 14.13406 13.35526 -0.049448 -0.089516 0.225962
10.60079 8.33366 11.98809 0.024419 -0.026677 -0.090152
0.93346 14.13406 14.72243 -0.016739 0.014049 -0.103500
0.93346 8.33366 10.62092 0.025886 -0.025465 0.071952
2.86693 10.26713 2.41792 0.011975 -0.003978 0.032955
2.86693 12.20059 1.05075 -0.007248 0.001396 -0.036043
4.80039 10.26713 3.78509 -0.005622 -0.004912 -0.027818
4.80039 12.20059 16.08959 -0.012405 0.012821 0.042388
2.82437 17.92644 2.45414 -0.130307 0.138831 0.103176
2.92295 4.45816 1.04050 -0.032484 0.131966 -0.175182
4.75370 17.93535 3.75643 -0.028562 0.085045 -0.123092
4.85691 4.45959 16.09873 -0.036986 0.131381 0.177334
2.90067 6.39936 2.41282 -0.000786 -0.089040 0.142335
2.82366 16.05620 1.04219 0.003546 0.020155 -0.226307
4.83449 6.40008 3.78908 -0.008731 -0.093559 -0.131635
4.75728 16.06081 16.09315 -0.018373 -0.023667 0.268517
2.86693 14.13406 2.41792 -0.030505 0.026647 0.111437
2.86693 8.33366 1.05075 0.027710 -0.029901 -0.085433
4.80039 14.13406 3.78509 -0.019552 0.029560 -0.145792
4.80039 8.33366 16.08959 0.024425 -0.027353 0.076424
2.86693 10.26713 7.88659 -0.003415 -0.012100 0.009474
2.86693 12.20059 6.51942 -0.009267 -0.023740 0.018798
4.80039 10.26713 9.25376 0.006395 -0.011645 -0.023996
4.80039 12.20059 5.15225 -0.005532 0.009792 0.034594
2.79981 17.80513 7.94108 -0.122429 0.284085 0.105825
2.91930 4.45784 6.50957 -0.042275 0.132972 -0.180171
4.71279 17.88007 9.27223 -0.051953 0.361903 -0.118728
4.85240 4.45776 5.16105 -0.044009 0.140095 0.179471
2.90105 6.40041 7.88121 -0.001706 -0.104419 0.135827
2.82522 16.00748 6.49147 0.004197 0.020902 -0.283858
4.83479 6.40005 9.25639 -0.010247 -0.080139 -0.128832
4.76647 16.05629 5.15609 -0.009119 -0.000817 0.255135
2.86693 14.13406 7.88659 -0.032214 -0.208249 0.151364
2.86693 8.33366 6.51942 0.025996 -0.021482 -0.077100
4.80039 14.13406 9.25376 -0.035318 -0.050955 -0.108925
4.80039 8.33366 5.15225 0.029528 -0.026253 0.077925
2.86693 10.26713 13.35526 0.007651 -0.005794 0.027670
2.86693 12.20059 11.98809 -0.011614 0.010484 -0.028320
4.80039 10.26713 14.72243 0.010919 -0.003008 -0.023722
4.80039 12.20059 10.62092 -0.010265 -0.006826 0.006131
2.82025 17.93211 13.39071 -0.116676 0.161234 0.074199
2.92125 4.45917 11.97669 -0.039788 0.130163 -0.178392
4.74938 17.93219 14.68954 -0.028733 0.116160 -0.111497
4.85391 4.45971 10.62901 -0.038621 0.125518 0.175830
2.90412 6.40031 13.34923 -0.003518 -0.091233 0.143750
2.81164 16.04735 11.99972 0.001455 0.061109 -0.274928
4.83796 6.40064 14.72586 -0.011544 -0.090496 -0.136862
4.75036 16.02067 10.66467 -0.003268 0.034824 0.206677
2.86693 14.13406 13.35526 -0.057631 -0.077451 0.222902
2.86693 8.33366 11.98809 0.024225 -0.024928 -0.090802
4.80039 14.13406 14.72243 -0.028052 0.032282 -0.110394
4.80039 8.33366 10.62092 0.027093 -0.025868 0.068425
6.73386 10.26713 2.41792 0.009227 -0.002766 0.032329
6.73386 12.20059 1.05075 -0.000925 0.001587 -0.035563
8.66732 10.26713 3.78509 -0.004845 -0.005640 -0.026080
8.66732 12.20059 16.08959 -0.016086 0.015094 0.042631
6.68903 17.92601 2.44986 -0.127273 0.142361 0.104802
6.79014 4.45814 1.04039 -0.033451 0.131723 -0.174245
8.61887 17.92996 3.75101 -0.029514 0.098690 -0.121976
8.72400 4.45940 16.09854 -0.037570 0.129971 0.177079
6.76774 6.39927 2.41273 -0.001743 -0.088637 0.142311
6.69110 16.05535 1.04019 0.007467 0.018675 -0.228049
8.70138 6.39997 3.78920 -0.008718 -0.092960 -0.132113
8.62691 16.06018 16.09289 -0.015646 -0.025893 0.268214
6.73386 14.13406 2.41792 -0.031275 0.016165 0.102661
6.73386 8.33366 1.05075 0.028198 -0.029443 -0.084419
8.66732 14.13406 3.78509 -0.051319 0.059986 -0.097201
8.66732 8.33366 16.08959 0.024275 -0.027503 0.074992
6.73386 10.26713 7.88659 -0.005562 -0.010170 0.014614
6.73386 12.20059 6.51942 -0.008346 -0.009410 0.006082
8.66732 10.26713 9.25376 0.004843 -0.008257 -0.032947
8.66732 12.20059 5.15225 -0.007534 0.008408 0.028667
6.64821 17.86360 7.96896 -0.166902 0.526795 -0.101647
6.78608 4.45783 6.50958 -0.041935 0.131958 -0.179745
8.59977 17.91199 9.23199 -0.053958 0.167210 -0.140825
8.71930 4.45778 5.16116 -0.043528 0.139848 0.177891
6.76762 6.40026 7.88138 -0.000191 -0.102408 0.135176
6.68890 16.04063 6.52324 -0.008717 -0.035011 -0.290867
8.70142 6.39975 9.25637 -0.008048 -0.078670 -0.128974
8.62066 16.06040 5.16211 -0.008381 -0.011046 0.244794
6.73386 14.13406 7.88659 -0.037512 -0.123843 0.134363
6.73386 8.33366 6.51942 0.026304 -0.022019 -0.078787
8.66732 14.13406 9.25376 -0.029215 0.025850 -0.103981
8.66732 8.33366 5.15225 0.028887 -0.026731 0.076596
6.73386 10.26713 13.35526 0.009322 -0.007637 0.025078
6.73386 12.20059 11.98809 -0.015394 0.008504 -0.022358
8.66732 10.26713 14.72243 0.010890 -0.001759 -0.021832
8.66732 12.20059 10.62092 -0.003841 0.005684 0.026147
6.68827 17.91745 13.39288 -0.114291 0.187764 0.084452
6.78837 4.45874 11.97611 -0.037981 0.131362 -0.175884
8.61766 17.93304 14.69208 -0.034909 0.157077 -0.097925
8.72121 4.45896 10.62882 -0.037657 0.123610 0.170018
6.77119 6.39977 13.34890 -0.003773 -0.090789 0.143851
6.69649 16.04429 11.99100 -0.020274 0.055876 -0.255053
8.70464 6.40056 14.72596 -0.011313 -0.091047 -0.137797
8.62993 16.04980 10.64109 -0.029256 -0.003960 0.226050
6.73386 14.13406 13.35526 -0.007807 -0.070219 0.196592
6.73386 8.33366 11.98809 0.022749 -0.027106 -0.089058
8.66732 14.13406 14.72243 -0.020100 0.003365 -0.098946
8.66732 8.33366 10.62092 0.026437 -0.027582 0.072331
6.26524 23.14724 6.99450 0.143373 -0.249294 -0.246658
7.77638 25.17820 10.90756 -0.018202 -0.053423 0.581886
10.51920 19.52749 1.86259 0.239288 -0.110525 -0.052510
10.59885 2.96729 1.83420 -0.031750 -0.051412 -0.032324
0.82774 19.53646 4.34184 -0.043100 0.201608 -0.202683
0.91779 2.96761 15.31104 -0.019264 -0.073596 0.038027
10.51498 19.50921 7.35717 0.151906 -0.082620 0.023732
10.59748 2.96570 7.30142 -0.035608 -0.053512 -0.035110
0.86223 19.50801 9.78469 0.045498 0.066232 -0.140141
0.91640 2.96434 4.37538 -0.018714 -0.071153 0.043180
10.51767 19.52458 12.78699 0.263009 -0.177486 -0.083166
10.59670 2.96716 12.76756 -0.035678 -0.058592 -0.033245
0.82810 19.53163 15.28504 -0.017803 0.169156 -0.161419
0.91841 2.96606 9.84186 -0.018064 -0.064392 0.042599
2.78573 19.53037 1.86879 0.241603 -0.089242 -0.051578
2.86515 2.96716 1.83384 -0.032641 -0.052136 -0.032031
4.68973 19.54157 4.32176 0.000644 0.158184 -0.163414
4.78558 2.96770 15.31077 -0.020356 -0.073959 0.036898
2.67102 19.36621 7.27504 0.156048 -0.006795 0.052653
2.86415 2.96577 7.30171 -0.034641 -0.054330 -0.032431
4.60901 19.45529 9.91867 0.302375 -0.473887 0.141840
4.78331 2.96401 4.37600 -0.020572 -0.072747 0.041822
2.78243 19.53221 12.79941 0.233428 -0.122103 -0.028517
2.86290 2.96753 12.76789 -0.036136 -0.062713 -0.031675
4.69866 19.52990 15.27696 -0.008023 0.163386 -0.157298
4.78668 2.96454 9.84441 -0.020869 -0.067199 0.040658
6.64573 19.52753 1.86193 0.230461 -0.088155 -0.050905
6.73206 2.96715 1.83377 -0.033815 -0.052645 -0.031564
8.56646 19.53298 4.32519 -0.002064 0.160819 -0.188431
8.65192 2.96766 15.31052 -0.020529 -0.072927 0.036877
6.63151 19.40835 7.27474 0.629464 -0.885044 -0.243749
6.73209 2.96543 7.30192 -0.036235 -0.051738 -0.032789
8.54597 19.52109 9.78754 -0.300072 0.433879 -0.469059
8.64999 2.96394 4.37626 -0.019909 -0.071965 0.043522
6.64318 19.51585 12.79832 0.221781 -0.113957 -0.021513
6.73035 2.96590 12.76533 -0.038521 -0.062502 -0.031146
8.55449 19.52487 15.29401 0.100599 0.027260 -0.062165
8.65333 2.96401 9.84335 -0.023162 -0.063124 0.043980
9.19266 26.02622 10.86115 0.083437 0.283927 -0.118633
8.05094 24.15927 12.17516 0.013189 0.038205 -0.409205
6.38288 25.95294 11.40986 -0.414075 0.578609 -0.249888
6.34181 23.81112 5.47017 -0.418137 0.372791 -0.559383
4.95371 22.16398 7.23402 -0.213191 0.110554 -0.053203
7.56718 22.15195 7.04057 0.000664 0.180006 0.224707
9.89516 20.06817 2.38620 -0.108847 -0.109085 -0.186998
11.40248 2.43077 1.70747 0.035110 0.064502 0.203599
0.22770 20.07448 3.76887 0.160406 -0.362479 0.436743
1.73953 2.44759 15.37436 0.033509 0.075855 -0.211774
9.88153 20.03538 7.88978 -0.046306 -0.169056 -0.217104
11.40478 2.43432 7.17685 0.038610 0.064303 0.204712
0.23589 20.05523 9.25563 0.097014 -0.327280 0.349251
1.74165 2.44934 4.43504 0.032715 0.078060 -0.215465
9.90980 20.07924 13.31230 -0.136615 -0.054223 -0.174315
11.40282 2.43258 12.64894 0.035461 0.068703 0.204800
0.23421 20.08301 14.72044 0.146878 -0.337281 0.430859
1.74161 2.44844 9.90689 0.033022 0.082333 -0.209849
2.15341 20.06667 2.38677 -0.109959 -0.111336 -0.196397
3.66936 2.43138 1.70785 0.036321 0.064747 0.203859
4.08656 20.06186 3.73802 0.125435 -0.317154 0.385903
5.60752 2.44819 15.37543 0.035403 0.074521 -0.211437
2.12145 19.88300 7.90438 -0.056331 -0.061390 -0.282617
3.67115 2.43441 7.17544 0.037740 0.062159 0.204019
4.16929 20.05839 9.29435 -0.128392 0.049803 0.045733
5.60906 2.44967 4.43412 0.033847 0.079002 -0.215640
2.16203 20.07369 13.32600 -0.114447 -0.092036 -0.186889
3.66980 2.43410 12.64969 0.037083 0.068903 0.205310
4.09568 20.07655 14.71786 0.140468 -0.339031 0.412371
5.61303 2.45156 9.90542 0.036853 0.083555 -0.211022
6.02681 20.06561 2.39485 -0.099746 -0.109534 -0.187754
7.53598 2.43094 1.70781 0.036702 0.064492 0.203340
7.95553 20.06710 3.76221 0.132421 -0.337978 0.411111
9.47334 2.44721 15.37465 0.033962 0.074957 -0.211712
6.03189 20.06117 7.65058 -0.490116 0.447739 -0.034507
7.53973 2.43534 7.17437 0.039251 0.061540 0.203968
7.96335 20.06770 9.18426 0.409656 -0.577115 0.668369
9.47562 2.44936 4.43436 0.033121 0.079038 -0.215653
6.02718 20.05535 13.33386 -0.076466 -0.108108 -0.205129
7.53938 2.43492 12.65077 0.039074 0.069141 0.206324
7.96679 20.07648 14.73093 0.033178 -0.229012 0.316556
9.47789 2.44855 9.90747 0.039380 0.082503 -0.208024
10.63224 27.33444 10.33044 -0.006694 0.346290 0.123830
9.77830 26.72530 8.92234 -0.286807 -0.139776 0.450388
8.79641 29.10286 9.43563 0.419109 -0.026848 -0.116296
8.41754 28.49283 11.06401 0.220015 0.151957 0.143417
7.63476 27.80901 9.67408 0.268878 0.048093 -0.288246
6.49679 27.99032 11.22037 -0.077713 0.138574 0.148786
5.82382 27.17602 9.82489 -0.231922 -0.041155 -0.149302
4.35477 28.61804 10.89643 -0.339618 -0.509473 0.532730
4.35360 27.75528 12.48793 0.155762 0.007643 0.037785
3.58636 27.01559 11.07525 -0.137555 -0.413971 -0.210557
7.56983 22.48014 13.12904 -0.292585 -0.239915 0.105141
6.43266 23.83385 13.42000 0.045205 0.010734 0.051466
5.20048 22.24604 12.05068 0.024912 -0.050119 0.136403
6.51445 22.06583 10.89253 0.069354 -0.062535 0.018450
5.60300 23.59722 11.00057 0.022434 -0.035573 0.183630
9.54365 21.84712 6.88187 0.199727 0.157844 -0.251266
8.70285 21.99320 5.32562 0.032135 0.015352 0.029762
10.02645 24.04367 5.54783 0.109496 -0.190282 -0.047692
9.51186 24.29707 7.21299 0.112554 0.021574 0.095430
8.37763 24.55179 5.86803 0.023469 -0.169034 0.005339
3.11771 21.62435 7.88773 -0.112713 0.042555 -0.210128
3.45151 23.31722 8.22490 0.317103 -0.091252 -0.270522
1.79637 23.09185 6.24281 0.133326 -0.120892 0.283396
3.04243 22.17111 5.38718 -0.068520 -0.333378 -0.092369
3.30941 23.86046 5.74688 -0.139660 0.134032 0.235656
4.72810 23.00997 4.46922 0.038580 -0.159223 -0.097336
4.61191 24.72753 4.80631 0.032101 0.184299 -0.062520
4.66706 24.26220 2.56408 0.614362 0.083525 -0.199101
6.30182 23.51618 2.50815 -0.009696 -0.145602 0.212886
6.13160 25.24550 2.87684 0.052243 0.112935 0.151101
6.21193 25.35190 8.09706 -0.011870 0.347820 -0.071056
5.50036 24.09505 9.06337 -0.240592 0.016918 0.166626
8.52875 24.51679 8.72927 0.191647 0.207186 -0.264108
7.86265 23.21456 9.61259 -0.087767 -0.303922 -0.107678
6.37326 24.32820 8.44509 -0.011257 0.155322 -0.162779
7.64466 24.23979 9.29882 -0.198130 0.164666 0.055170
9.62561 27.06955 9.98118 -0.177287 -0.098964 -0.255857
8.59994 28.19837 10.02436 0.043000 -0.049682 -0.031924
5.81089 27.18923 10.92644 0.388054 -0.349876 0.110271
4.43318 27.61340 11.40236 0.285513 0.692888 -0.315567
7.01194 23.29745 12.64773 -0.019667 -0.070201 0.162457
6.04495 22.77430 11.58492 -0.023484 -0.127209 0.065112
8.78493 22.42952 6.33491 0.125752 -0.063721 -0.098812
9.18635 23.90816 6.24388 0.146174 -0.053181 -0.011048
3.57250 22.52369 7.44786 -0.036753 0.151906 0.168763
2.88594 22.93639 6.14821 -0.270875 -0.054299 0.242787
5.30611 23.94038 4.47256 0.149918 -0.103760 0.394032
5.68370 24.25751 3.03389 -0.465528 0.007177 -0.007198
-----------------------------------------------------------------------------------
total drift: -0.152522 -0.126207 0.024117
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1488.4334914306 eV
energy without entropy= -1488.4469885991 energy(sigma->0) = -1488.43799049
d Force = 0.4067901E+00[ 0.274E+00, 0.539E+00] d Energy = 0.4062972E+00 0.493E-03
d Force =-0.1525643E+03[-0.153E+03,-0.152E+03] d Ewald =-0.1525645E+03 0.227E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.406297 1 .order -0.406790 -0.539295 -0.274285
(g-gl).g = 0.174E+01 g.g = 0.180E+01 gl.gl = 0.227E+01
g(Force) = 0.180E+01 g(Stress)= 0.000E+00 ortho =-0.224E-01
gamma = 0.76722
trial = 0.30227
opt step = 0.61511 (harmonic = 0.61511) maximal distance =0.09140666
next E = -1488.575927 (d E = -0.54873)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 1) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) : 0.1579440E-01 (-0.5817526E+01)
number of electron 962.0000137 magnetization
augmentation part -3.1355716 magnetization
free energy = -0.148841768792E+04 energy without entropy= -0.148843110646E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 2) ---------------------------------------
eigenvalue-minimisations : 2904
total energy-change (2. order) :-0.1666157E+00 (-0.1942020E+00)
number of electron 962.0000140 magnetization
augmentation part -3.1877867 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8948
0.8948
free energy = -0.148858430363E+04 energy without entropy= -0.148859765105E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 3) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) : 0.6120248E-02 (-0.5743232E-02)
number of electron 962.0000141 magnetization
augmentation part -3.2151571 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3914
1.0551 1.7277
free energy = -0.148857818338E+04 energy without entropy= -0.148859155681E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 4) ---------------------------------------
eigenvalue-minimisations : 3040
total energy-change (2. order) : 0.1964269E-02 (-0.2709641E-02)
number of electron 962.0000141 magnetization
augmentation part -3.2097506 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3532
2.2036 0.9279 0.9279
free energy = -0.148857621911E+04 energy without entropy= -0.148858963892E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 5) ---------------------------------------
eigenvalue-minimisations : 2912
total energy-change (2. order) :-0.6526059E-03 (-0.8021354E-03)
number of electron 962.0000141 magnetization
augmentation part -3.1981335 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3507
2.4223 1.0511 1.0511 0.8782
free energy = -0.148857687172E+04 energy without entropy= -0.148859028810E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 6) ---------------------------------------
eigenvalue-minimisations : 3080
total energy-change (2. order) : 0.1729801E-05 (-0.3833075E-03)
number of electron 962.0000140 magnetization
augmentation part -3.2055583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
2.3742 0.9746 0.9746 1.0605 1.0605
free energy = -0.148857686999E+04 energy without entropy= -0.148859029057E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 7) ---------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) : 0.3630270E-04 (-0.5514343E-04)
number of electron 962.0000140 magnetization
augmentation part -3.2057349 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3213
2.4869 1.3194 1.3194 0.8156 0.9934 0.9934
free energy = -0.148857683369E+04 energy without entropy= -0.148859025541E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 8) ---------------------------------------
eigenvalue-minimisations : 2848
total energy-change (2. order) :-0.1514576E-04 (-0.2690147E-04)
number of electron 962.0000140 magnetization
augmentation part -3.2042918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3027
2.6084 1.4534 1.4534 0.9176 0.9176 0.8843 0.8843
free energy = -0.148857684883E+04 energy without entropy= -0.148859027018E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 9) ---------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) :-0.1383041E-04 (-0.3114716E-05)
number of electron 962.0000140 magnetization
augmentation part -3.2051222 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3178
2.5819 1.8777 0.9800 0.9800 1.1297 1.1297 1.0037 0.8594
free energy = -0.148857686266E+04 energy without entropy= -0.148859028652E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 10) ---------------------------------------
eigenvalue-minimisations : 2672
total energy-change (2. order) :-0.2374150E-04 (-0.4990169E-05)
number of electron 962.0000140 magnetization
augmentation part -3.2058557 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2903
2.6424 2.0168 1.2669 1.2669 0.9060 0.9060 0.8795 0.8642 0.8642
free energy = -0.148857688640E+04 energy without entropy= -0.148859031085E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 11) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1394300E-04 (-0.5984363E-06)
number of electron 962.0000140 magnetization
augmentation part -3.2056452 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3349
2.6539 2.3301 1.4262 1.4262 0.9114 0.9114 0.9883 0.9883 0.8563 0.8563
free energy = -0.148857690035E+04 energy without entropy= -0.148859032541E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 12) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.2045291E-04 (-0.5623404E-06)
number of electron 962.0000140 magnetization
augmentation part -3.2054949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3621
3.0900 2.4898 1.4336 1.4336 0.9316 0.9316 0.9971 0.9971 0.9410 0.9410
0.7965
free energy = -0.148857692080E+04 energy without entropy= -0.148859034619E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 13) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1715758E-04 (-0.4628302E-06)
number of electron 962.0000140 magnetization
augmentation part -3.2053846 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3634
3.3272 2.4746 1.4139 1.4139 0.9161 0.9161 1.0008 1.0008 1.2079 1.0469
0.8210 0.8210
free energy = -0.148857693796E+04 energy without entropy= -0.148859036367E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 14) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.9686759E-05 (-0.1859450E-06)
number of electron 962.0000140 magnetization
augmentation part -3.2053846 magnetization
free energy = -0.148857694764E+04 energy without entropy= -0.148859037353E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
1 -87.5407 2 -87.5412 3 -87.5433 4 -87.5422 5 -87.5699
6 -87.6924 7 -87.5825 8 -87.6893 9 -87.4334 10 -87.4079
11 -87.4316 12 -87.4126 13 -87.5430 14 -87.5357 15 -87.5439
16 -87.5355 17 -87.5399 18 -87.5449 19 -87.5379 20 -87.5481
21 -87.5440 22 -87.6968 23 -87.5242 24 -87.6932 25 -87.4357
26 -87.3999 27 -87.4322 28 -87.4187 29 -87.5422 30 -87.5344
31 -87.5508 32 -87.5348 33 -87.5436 34 -87.5472 35 -87.5429
36 -87.5455 37 -87.5696 38 -87.6958 39 -87.5667 40 -87.6939
41 -87.4347 42 -87.3801 43 -87.4317 44 -87.3772 45 -87.5235
46 -87.5353 47 -87.5358 48 -87.5341 49 -87.5432 50 -87.5462
51 -87.5427 52 -87.5453 53 -87.5782 54 -87.6933 55 -87.5789
56 -87.6899 57 -87.4341 58 -87.4115 59 -87.4316 60 -87.4109
61 -87.5470 62 -87.5366 63 -87.5444 64 -87.5358 65 -87.5297
66 -87.5303 67 -87.5333 68 -87.5479 69 -87.4301 70 -87.6952
71 -87.4998 72 -87.6935 73 -87.4330 74 -87.3427 75 -87.4313
76 -87.4163 77 -87.5172 78 -87.5291 79 -87.5376 80 -87.5341
81 -87.5433 82 -87.5461 83 -87.5429 84 -87.5375 85 -87.5720
86 -87.6968 87 -87.5669 88 -87.6945 89 -87.4348 90 -87.3931
91 -87.4319 92 -87.3685 93 -87.5239 94 -87.5351 95 -87.5429
96 -87.5322 97 -87.5412 98 -87.5403 99 -87.5420 100 -87.5368
101 -87.5675 102 -87.6928 103 -87.5673 104 -87.6890 105 -87.4336
106 -87.4094 107 -87.4312 108 -87.4083 109 -87.5405 110 -87.5359
111 -87.5490 112 -87.5349 113 -87.5330 114 -87.5354 115 -87.5399
116 -87.5472 117 -87.4412 118 -87.6964 119 -87.5281 120 -87.6933
121 -87.4340 122 -87.3478 123 -87.4332 124 -87.4182 125 -87.5152
126 -87.5309 127 -87.5489 128 -87.5343 129 -87.5423 130 -87.5457
131 -87.5408 132 -87.5463 133 -87.5558 134 -87.6962 135 -87.5581
136 -87.6954 137 -87.4344 138 -87.3906 139 -87.4309 140 -87.4003
141 -87.5260 142 -87.5345 143 -87.5314 144 -87.5354 145 -88.0006
146 -87.8192 147 -74.4718 148 -74.7001 149 -74.4651 150 -74.7012
151 -74.4438 152 -74.7082 153 -74.4604 154 -74.7089 155 -74.4624
156 -74.6994 157 -74.4411 158 -74.7067 159 -74.5032 160 -74.7019
161 -74.4560 162 -74.7040 163 -74.3124 164 -74.7081 165 -74.3122
166 -74.7105 167 -74.4570 168 -74.7026 169 -74.4532 170 -74.7114
171 -74.4791 172 -74.7016 173 -74.4505 174 -74.7017 175 -74.1415
176 -74.7110 177 -74.3697 178 -74.7096 179 -74.4439 180 -74.7034
181 -74.4294 182 -74.7102 183 -74.4575 184 -73.9930 185 -74.4344
186 -74.5342 187 -74.6593 188 -74.2314 189 -38.7194 190 -38.7896
191 -38.6438 192 -38.7909 193 -38.6607 194 -38.8009 195 -38.6346
196 -38.7974 197 -38.7281 198 -38.7880 199 -38.6301 200 -38.8007
201 -38.7544 202 -38.7935 203 -38.6483 204 -38.7939 205 -38.5623
206 -38.8052 207 -38.7153 208 -38.7998 209 -38.7111 210 -38.7982
211 -38.6404 212 -38.8096 213 -38.7243 214 -38.7913 215 -38.6371
216 -38.7880 217 -38.5508 218 -38.8078 219 -38.3706 220 -38.7964
221 -38.6873 222 -38.7944 223 -38.6618 224 -38.8009 225 -36.1086
226 -36.0415 227 -36.1690 228 -36.1626 229 -36.2651 230 -36.0572
231 -36.2710 232 -36.0219 233 -36.1325 234 -36.0878 235 -35.6412
236 -35.5063 237 -35.6587 238 -35.5070 239 -35.7006 240 -35.7307
241 -35.5512 242 -35.8850 243 -35.8725 244 -35.7233 245 -36.0943
246 -36.1061 247 -35.9582 248 -35.9630 249 -36.1232 250 -36.0474
251 -36.1691 252 -35.9765 253 -36.0374 254 -35.9979 255 -36.0180
256 -35.9853 257 -35.9490 258 -35.8079 259 -52.4309 260 -52.2417
261 -54.0817 262 -52.7373 263 -54.0099 264 -52.7638 265 -53.5468
266 -52.2283 267 -53.6693 268 -52.3922 269 -54.0984 270 -52.5784
271 -54.0247 272 -52.7369
E-fermi : 1.7926 XC(G=0): -6.6999 alpha+bet : -7.1565
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6924 2.00000
2 -19.5544 2.00000
3 -19.1094 2.00000
4 -19.1016 2.00000
5 -19.0512 2.00000
6 -19.0492 2.00000
7 -19.0195 2.00000
8 -19.0195 2.00000
9 -19.0159 2.00000
10 -18.9904 2.00000
11 -18.9895 2.00000
12 -18.9877 2.00000
13 -18.9870 2.00000
14 -18.9697 2.00000
15 -18.9347 2.00000
16 -18.9265 2.00000
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20 -18.9215 2.00000
21 -18.9190 2.00000
22 -18.8929 2.00000
23 -18.8928 2.00000
24 -18.8894 2.00000
25 -18.8582 2.00000
26 -18.8567 2.00000
27 -18.8465 2.00000
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30 -18.8116 2.00000
31 -18.7349 2.00000
32 -18.6612 2.00000
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35 -18.6312 2.00000
36 -18.6223 2.00000
37 -18.6109 2.00000
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39 -18.5441 2.00000
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42 -18.3970 2.00000
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46 -12.6550 2.00000
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48 -12.3781 2.00000
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52 -9.8956 2.00000
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57 -9.5854 2.00000
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60 -9.2832 2.00000
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89 -8.1471 2.00000
90 -8.1373 2.00000
91 -7.9897 2.00000
92 -7.9672 2.00000
93 -7.9641 2.00000
94 -7.9135 2.00000
95 -7.9088 2.00000
96 -7.9034 2.00000
97 -7.8922 2.00000
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99 -7.8274 2.00000
100 -7.8265 2.00000
101 -7.8145 2.00000
102 -7.6934 2.00000
103 -7.6930 2.00000
104 -7.6897 2.00000
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106 -7.6411 2.00000
107 -7.6395 2.00000
108 -7.6358 2.00000
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112 -7.3551 2.00000
113 -7.3515 2.00000
114 -7.3497 2.00000
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116 -7.3077 2.00000
117 -7.3061 2.00000
118 -7.2955 2.00000
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128 -6.9874 2.00000
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139 -6.6406 2.00000
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145 -6.5530 2.00000
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148 -6.3265 2.00000
149 -6.3179 2.00000
150 -6.2842 2.00000
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160 -5.7835 2.00000
161 -5.7720 2.00000
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165 -5.6367 2.00000
166 -5.6333 2.00000
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171 -5.5740 2.00000
172 -5.5255 2.00000
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177 -5.3550 2.00000
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187 -5.0257 2.00000
188 -5.0245 2.00000
189 -4.9627 2.00000
190 -4.9625 2.00000
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193 -4.9522 2.00000
194 -4.9141 2.00000
195 -4.9120 2.00000
196 -4.9087 2.00000
197 -4.8946 2.00000
198 -4.8553 2.00000
199 -4.8164 2.00000
200 -4.8147 2.00000
201 -4.7877 2.00000
202 -4.7845 2.00000
203 -4.7705 2.00000
204 -4.7312 2.00000
205 -4.7255 2.00000
206 -4.7188 2.00000
207 -4.7076 2.00000
208 -4.6975 2.00000
209 -4.6928 2.00000
210 -4.6873 2.00000
211 -4.6055 2.00000
212 -4.4768 2.00000
213 -4.4025 2.00000
214 -4.3159 2.00000
215 -4.3110 2.00000
216 -4.3004 2.00000
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218 -4.2694 2.00000
219 -4.1482 2.00000
220 -4.1443 2.00000
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225 -4.0664 2.00000
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230 -3.8906 2.00000
231 -3.8523 2.00000
232 -3.8470 2.00000
233 -3.8428 2.00000
234 -3.8419 2.00000
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236 -3.7154 2.00000
237 -3.7095 2.00000
238 -3.6901 2.00000
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240 -3.6884 2.00000
241 -3.6876 2.00000
242 -3.6293 2.00000
243 -3.6215 2.00000
244 -3.5440 2.00000
245 -3.5238 2.00000
246 -3.4696 2.00000
247 -3.4381 2.00000
248 -3.3693 2.00000
249 -3.3462 2.00000
250 -3.3282 2.00000
251 -3.3137 2.00000
252 -3.2741 2.00000
253 -3.2279 2.00000
254 -3.1580 2.00000
255 -3.1404 2.00000
256 -3.1353 2.00000
257 -3.1263 2.00000
258 -3.1063 2.00000
259 -3.0406 2.00000
260 -3.0392 2.00000
261 -3.0354 2.00000
262 -3.0330 2.00000
263 -3.0045 2.00000
264 -2.9714 2.00000
265 -2.9677 2.00000
266 -2.9084 2.00000
267 -2.9048 2.00000
268 -2.8888 2.00000
269 -2.8842 2.00000
270 -2.8838 2.00000
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272 -2.8735 2.00000
273 -2.8380 2.00000
274 -2.7980 2.00000
275 -2.7123 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 441.19772 441.19772 441.19772
Ewald 38719.20274-48114.58405 35174.05678 -674.42373 506.30836 -28.46799
Hartree 50133.12952-35994.60855 47573.48054 278.05319 734.84013 74.89885
E(xc) -3547.79617 -3544.36124 -3551.90000 -4.82381 -0.91891 -0.61485
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Kinetic 11254.81219 10945.71563 11556.03977 356.45165 42.84603 27.23516
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -7.4143813 -47.3184790 2.3787212 12.1212824 -0.0100446 -2.4280019
in kB -2.0485898 -13.0740718 0.6572395 3.3491042 -0.0027753 -0.6708557
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5798.70
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-----------------------------------------------------------------------------------------------
-.109E+03 -.703E+02 0.793E+02 -.330E-12 0.432E-11 -.796E-12 0.109E+03 0.702E+02 -.793E+02 0.258E-02 -.600E-01 0.153E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.60079 10.26713 2.41792 0.010499 -0.002365 0.029660
10.60079 12.20059 1.05075 -0.012714 -0.004230 -0.030362
0.93346 10.26713 3.78509 -0.006929 -0.004137 -0.025778
0.93346 12.20059 16.08959 -0.021667 0.017492 0.042048
10.55375 17.91254 2.45359 -0.078378 0.449203 0.013333
10.65739 4.46165 1.04149 -0.036065 0.202635 -0.225413
0.88464 17.92273 3.75634 -0.080227 0.449720 -0.032616
0.98984 4.46234 16.09784 -0.022618 0.224976 0.227055
10.63586 6.40034 2.41344 -0.004560 -0.072243 0.135347
10.55832 16.05060 1.04069 -0.001599 0.000766 -0.239243
0.96879 6.40129 3.78883 -0.014609 -0.084923 -0.126626
0.88946 16.05665 16.09326 -0.004184 -0.040672 0.275022
10.60079 14.13406 2.41792 -0.020339 -0.004769 0.117655
10.60079 8.33366 1.05075 0.028274 -0.024524 -0.082489
0.93346 14.13406 3.78509 -0.060773 -0.004842 -0.155516
0.93346 8.33366 16.08959 0.023923 -0.022262 0.074551
10.60079 10.26713 7.88659 -0.003805 -0.005435 0.025394
10.60079 12.20059 6.51942 -0.008319 -0.000037 -0.019472
0.93346 10.26713 9.25376 0.008923 -0.009062 -0.027637
0.93346 12.20059 5.15225 -0.003249 0.008123 0.031640
10.53197 17.88679 7.93538 -0.052602 0.465415 -0.012822
10.65306 4.46132 6.50995 -0.036319 0.201514 -0.226247
0.85874 17.87425 9.23971 -0.042616 0.437197 -0.036032
0.98564 4.46062 5.15977 -0.038473 0.228272 0.235816
10.63620 6.40165 7.88264 -0.005253 -0.089577 0.119452
10.55558 16.04265 6.50568 -0.022499 0.021717 -0.232698
0.96926 6.40132 9.25574 -0.006361 -0.064770 -0.122369
0.88585 16.05279 5.15464 -0.018172 -0.028621 0.253449
10.60079 14.13406 7.88659 -0.039104 -0.038019 0.125941
10.60079 8.33366 6.51942 0.025960 -0.015754 -0.082161
0.93346 14.13406 9.25376 -0.050643 -0.007307 -0.106200
0.93346 8.33366 5.15225 0.032533 -0.019123 0.077899
10.60079 10.26713 13.35526 0.008881 -0.006035 0.024185
10.60079 12.20059 11.98809 -0.015109 0.010050 -0.023593
0.93346 10.26713 14.72243 0.011608 -0.003569 -0.019709
0.93346 12.20059 10.62092 -0.005085 -0.003386 0.015447
10.54846 17.91714 13.39439 -0.072582 0.461600 -0.005223
10.65533 4.46246 11.97720 -0.030365 0.188379 -0.220906
0.88096 17.92256 14.68896 -0.086079 0.495625 0.013034
0.98719 4.46292 10.62744 -0.032837 0.196825 0.227191
10.63923 6.40081 13.34987 -0.007116 -0.071099 0.132352
10.54876 16.04206 12.00127 -0.018061 0.060268 -0.291092
0.97213 6.40167 14.72523 -0.012556 -0.079042 -0.123586
0.87390 16.03320 10.65644 0.008528 -0.013769 0.242080
10.60079 14.13406 13.35526 -0.053402 -0.120484 0.237894
10.60079 8.33366 11.98809 0.024949 -0.023002 -0.087156
0.93346 14.13406 14.72243 -0.019265 -0.010302 -0.111038
0.93346 8.33366 10.62092 0.026014 -0.019796 0.070710
2.86693 10.26713 2.41792 0.011858 -0.003736 0.030034
2.86693 12.20059 1.05075 -0.007396 -0.000473 -0.032220
4.80039 10.26713 3.78509 -0.005312 -0.004727 -0.025195
4.80039 12.20059 16.08959 -0.012718 0.010917 0.038739
2.81808 17.91261 2.45558 -0.075093 0.431813 0.016231
2.92337 4.46169 1.04145 -0.035075 0.204050 -0.226249
4.75113 17.92044 3.75580 -0.078542 0.422683 -0.040944
4.85684 4.46239 16.09781 -0.022135 0.230004 0.229739
2.90205 6.40042 2.41355 -0.004305 -0.072563 0.135441
2.82150 16.05087 1.04133 -0.001819 0.003749 -0.239214
4.83592 6.40131 3.78885 -0.014540 -0.085987 -0.126677
4.75409 16.05514 16.09564 -0.004194 -0.037281 0.270087
2.86693 14.13406 2.41792 -0.032072 -0.000826 0.122815
2.86693 8.33366 1.05075 0.028163 -0.024957 -0.083408
4.80039 14.13406 3.78509 -0.019899 0.008502 -0.149211
4.80039 8.33366 16.08959 0.024785 -0.022347 0.074497
2.86693 10.26713 7.88659 -0.003279 -0.011983 0.005820
2.86693 12.20059 6.51942 -0.010310 -0.026810 0.024409
4.80039 10.26713 9.25376 0.006238 -0.011511 -0.020784
4.80039 12.20059 5.15225 -0.006413 0.008332 0.031471
2.79378 17.78725 7.94330 -0.117612 0.663965 -0.053952
2.91904 4.46108 6.51029 -0.035740 0.206574 -0.229145
4.70937 17.86300 9.26826 -0.117043 0.782500 0.069457
4.85224 4.46054 5.15990 -0.036131 0.230315 0.236910
2.90259 6.40150 7.88199 -0.007369 -0.090073 0.121362
2.82315 16.00228 6.48806 0.003079 -0.015536 -0.280763
4.83590 6.40126 9.25577 -0.007572 -0.068922 -0.119983
4.76449 16.05134 5.15930 -0.000378 -0.018096 0.245975
2.86693 14.13406 7.88659 -0.032515 -0.231577 0.154674
2.86693 8.33366 6.51942 0.026417 -0.016400 -0.074314
4.80039 14.13406 9.25376 -0.038062 -0.072133 -0.110090
4.80039 8.33366 5.15225 0.029934 -0.018872 0.078300
2.86693 10.26713 13.35526 0.007760 -0.005393 0.024836
2.86693 12.20059 11.98809 -0.012755 0.008685 -0.024896
4.80039 10.26713 14.72243 0.010916 -0.002756 -0.020749
4.80039 12.20059 10.62092 -0.010827 -0.009150 0.001749
2.81413 17.91894 13.39238 -0.068979 0.452762 -0.012086
2.92104 4.46269 11.97739 -0.030674 0.190609 -0.224135
4.74647 17.91760 14.68841 -0.073909 0.461258 0.001280
4.85398 4.46277 10.62786 -0.032296 0.203997 0.228409
2.90549 6.40117 13.35005 -0.008141 -0.071908 0.133830
2.80869 16.04216 11.99920 0.002758 0.059168 -0.279744
4.83933 6.40170 14.72512 -0.013589 -0.079273 -0.123266
4.74762 16.01574 10.66792 0.005173 -0.006284 0.207026
2.86693 14.13406 13.35526 -0.056935 -0.109001 0.235807
2.86693 8.33366 11.98809 0.024459 -0.021150 -0.087866
4.80039 14.13406 14.72243 -0.031377 0.006531 -0.117115
4.80039 8.33366 10.62092 0.027308 -0.019843 0.067393
6.73386 10.26713 2.41792 0.009249 -0.002385 0.029238
6.73386 12.20059 1.05075 -0.001879 -0.000469 -0.031649
8.66732 10.26713 3.78509 -0.004757 -0.005441 -0.023471
8.66732 12.20059 16.08959 -0.017387 0.013350 0.039076
6.68262 17.91224 2.45115 -0.072018 0.429354 0.015349
6.79062 4.46168 1.04134 -0.035801 0.204669 -0.225629
8.61628 17.91526 3.75020 -0.079157 0.447796 -0.025177
8.72392 4.46224 16.09762 -0.021710 0.225907 0.228227
6.76912 6.40034 2.41346 -0.005365 -0.072320 0.135371
6.68914 16.04985 1.03915 0.000012 0.003885 -0.233341
8.70281 6.40117 3.78894 -0.014716 -0.084811 -0.126856
8.62405 16.05469 16.09535 0.000973 -0.035613 0.272428
6.73386 14.13406 2.41792 -0.031954 -0.013125 0.113158
6.73386 8.33366 1.05075 0.028633 -0.024476 -0.082316
8.66732 14.13406 3.78509 -0.057190 0.037410 -0.100888
8.66732 8.33366 16.08959 0.024801 -0.022442 0.073165
6.73386 10.26713 7.88659 -0.005498 -0.009579 0.012256
6.73386 12.20059 6.51942 -0.009048 -0.011185 0.008801
8.66732 10.26713 9.25376 0.004974 -0.007916 -0.030527
8.66732 12.20059 5.15225 -0.007904 0.006785 0.025482
6.63964 17.84817 7.96999 -0.104852 0.960041 -0.271804
6.78585 4.46102 6.51035 -0.035637 0.208278 -0.230292
8.59428 17.89460 9.22916 -0.102237 0.621580 0.001213
8.71918 4.46058 5.16000 -0.036622 0.229847 0.235216
6.76914 6.40140 7.88217 -0.007740 -0.088642 0.119285
6.68653 16.03668 6.52235 -0.012611 -0.077906 -0.299337
8.70253 6.40096 9.25574 -0.005060 -0.066804 -0.120756
8.61643 16.05530 5.16501 0.016412 -0.026187 0.241001
6.73386 14.13406 7.88659 -0.038828 -0.148851 0.144216
6.73386 8.33366 6.51942 0.026864 -0.016637 -0.076784
8.66732 14.13406 9.25376 -0.031617 0.001863 -0.109717
8.66732 8.33366 5.15225 0.029601 -0.019625 0.076781
6.73386 10.26713 13.35526 0.009380 -0.007235 0.022289
6.73386 12.20059 11.98809 -0.016569 0.006527 -0.018905
8.66732 10.26713 14.72243 0.011049 -0.001538 -0.018853
8.66732 12.20059 10.62092 -0.004651 0.003842 0.023432
6.68238 17.90392 13.39453 -0.072038 0.470690 -0.001821
6.78831 4.46219 11.97689 -0.029797 0.196145 -0.222954
8.61478 17.91876 14.69106 -0.087493 0.498680 0.023567
8.72130 4.46213 10.62768 -0.034210 0.199334 0.222859
6.77259 6.40068 13.34974 -0.007089 -0.072211 0.131950
6.69417 16.03892 11.99085 -0.024114 0.050027 -0.267664
8.70603 6.40162 14.72525 -0.012381 -0.078566 -0.123152
8.62685 16.04471 10.64366 -0.023789 -0.030238 0.243389
6.73386 14.13406 13.35526 -0.009101 -0.104277 0.211365
6.73386 8.33366 11.98809 0.023132 -0.023189 -0.086167
8.66732 14.13406 14.72243 -0.022029 -0.021956 -0.105038
8.66732 8.33366 10.62092 0.026599 -0.021477 0.071616
6.26759 23.15029 6.98253 0.062332 -0.012257 -0.099273
7.76988 25.18554 10.91105 -0.084849 -0.036460 0.497695
10.52089 19.52005 1.85229 0.394608 -0.485352 -0.103055
10.59576 2.97982 1.84298 0.248903 -0.358329 -0.034801
0.83167 19.53354 4.34967 0.222360 -0.324172 -0.062211
0.91500 2.97942 15.30301 0.221782 -0.347407 0.014204
10.51646 19.50121 7.34858 0.315419 -0.473088 -0.033426
10.59427 2.97801 7.31016 0.244760 -0.355831 -0.036818
0.86857 19.50195 9.79076 0.299616 -0.430229 -0.004529
0.91353 2.97622 4.36768 0.226969 -0.353070 0.012800
10.51891 19.51672 12.77553 0.414865 -0.547991 -0.135224
10.59332 2.97919 12.77641 0.242479 -0.348712 -0.039047
0.83203 19.52890 15.29416 0.251915 -0.382646 -0.026089
0.91573 2.97781 9.83386 0.215599 -0.329222 0.020630
2.78783 19.52294 1.85902 0.390296 -0.449967 -0.093747
2.86211 2.97969 1.84258 0.244764 -0.357108 -0.033538
4.69366 19.53799 4.32857 0.241248 -0.319092 -0.034524
4.78285 2.97960 15.30277 0.221603 -0.351421 0.012110
2.66729 19.35694 7.26134 0.318123 -0.435514 0.021242
2.86110 2.97810 7.31044 0.238262 -0.352250 -0.032901
4.60867 19.44940 9.93297 0.527640 -1.105319 0.281974
4.78047 2.97591 4.36832 0.222526 -0.354272 0.010412
2.78403 19.52501 12.78945 0.385324 -0.489815 -0.076591
2.85975 2.97951 12.77673 0.225926 -0.342081 -0.035155
4.70292 19.52650 15.28523 0.260205 -0.363951 -0.017832
4.78424 2.97636 9.83660 0.203157 -0.329356 0.015033
6.64718 19.51988 1.85180 0.374514 -0.444867 -0.097055
6.72896 2.97971 1.84252 0.247240 -0.360462 -0.033447
8.57116 19.52962 4.33209 0.252161 -0.336268 -0.057666
8.64907 2.97956 15.30247 0.227058 -0.353058 0.012921
6.62943 19.40187 7.25566 1.028765 -1.670459 -0.333601
6.72909 2.97785 7.31063 0.238765 -0.353870 -0.033361
8.54891 19.52116 9.79469 -0.026969 -0.208355 -0.324352
8.64705 2.97583 4.36862 0.228711 -0.355921 0.012364
6.64495 19.50808 12.78784 0.360332 -0.463314 -0.060964
6.72708 2.97794 12.77401 0.235847 -0.351859 -0.032796
8.55799 19.52109 15.30357 0.355125 -0.489234 0.067173
8.65057 2.97579 9.83542 0.223258 -0.334860 0.022839
9.18269 26.02800 10.85873 0.143440 0.164858 0.076055
8.04491 24.16701 12.16815 0.007897 -0.156033 -0.159894
6.37625 25.95519 11.41159 -0.433217 0.575556 -0.235440
6.34271 23.81668 5.46343 -0.324321 0.386440 -0.526245
4.95593 22.17993 7.22949 -0.163699 -0.041712 -0.083470
7.56408 22.16138 7.03658 0.186160 0.016127 0.226432
9.89979 20.06445 2.36538 -0.270384 0.018741 -0.042438
11.40210 2.43292 1.72064 -0.250693 0.273707 0.243735
0.23455 20.07258 3.79164 -0.097184 -0.150779 0.179968
1.73896 2.45066 15.36071 -0.212307 0.249167 -0.226334
9.88560 20.02994 7.87078 -0.221429 -0.034933 -0.058103
11.40459 2.43664 7.19009 -0.248381 0.270959 0.244063
0.24419 20.05087 9.27866 -0.166674 -0.115935 0.120147
1.74115 2.45251 4.42120 -0.216697 0.251134 -0.228751
9.91521 20.07627 13.29051 -0.292730 0.076558 -0.029877
11.40255 2.43495 12.66233 -0.248096 0.274283 0.241114
0.24175 20.08165 14.74444 -0.113303 -0.116444 0.173855
1.74110 2.45162 9.89332 -0.206702 0.250381 -0.224945
2.15758 20.06307 2.36586 -0.264591 0.007323 -0.061962
3.66898 2.43360 1.72107 -0.246073 0.271230 0.243158
4.09303 20.06002 3.75859 -0.105890 -0.138079 0.152899
5.60700 2.45124 15.36183 -0.211842 0.248342 -0.226620
2.12254 19.87654 7.88357 -0.195045 0.066150 -0.107460
3.67087 2.43669 7.18861 -0.241993 0.264265 0.242848
4.18034 20.05737 9.31969 -0.332213 0.314350 -0.261757
5.60853 2.45293 4.42024 -0.212922 0.249865 -0.228367
2.16651 20.07066 13.30514 -0.273725 0.033465 -0.041968
3.66940 2.43663 12.66315 -0.230856 0.263557 0.239233
4.10305 20.07456 14.74143 -0.121476 -0.122486 0.161193
5.61258 2.45499 9.89174 -0.193602 0.242533 -0.224272
6.03136 20.06223 2.37458 -0.249900 0.007944 -0.050494
7.53562 2.43313 1.72101 -0.249032 0.273285 0.243229
7.96203 20.06482 3.78445 -0.115512 -0.142441 0.172725
9.47282 2.45021 15.36101 -0.218350 0.252638 -0.227040
6.04118 20.05644 7.61610 -0.886481 0.863116 0.237721
7.53953 2.43767 7.18747 -0.242909 0.263801 0.244196
7.97040 20.06576 9.20463 0.145021 -0.349752 0.382266
9.47514 2.45257 4.42049 -0.219041 0.253313 -0.228672
6.03208 20.05212 13.31345 -0.219605 0.001952 -0.072865
7.53920 2.43748 12.66433 -0.240240 0.269133 0.240307
7.97416 20.07522 14.75481 -0.211725 -0.020531 0.073786
9.47765 2.45176 9.89399 -0.212831 0.255569 -0.223986
10.63130 27.32775 10.33853 0.061787 0.295184 0.129799
9.78573 26.71020 8.93179 -0.266083 -0.193913 0.270849
8.84290 29.10446 9.42483 0.319767 -0.180697 0.033556
8.43209 28.50203 11.05612 0.168070 0.182942 0.259175
7.64763 27.83231 9.65353 0.168441 0.024660 -0.260457
6.48998 27.99604 11.22341 -0.180964 -0.025524 0.039617
5.81005 27.17436 9.82424 -0.209533 -0.043778 -0.171873
4.32576 28.61702 10.90942 -0.281334 -0.561068 0.533634
4.34555 27.74477 12.49029 0.132566 0.034972 0.345530
3.58615 26.99716 11.07848 -0.129090 -0.338518 -0.147593
7.57142 22.48068 13.13156 -0.279609 -0.170988 0.067401
6.43298 23.83480 13.42465 0.073770 -0.007163 0.007911
5.20411 22.24130 12.06975 0.056672 -0.043908 0.077243
6.51224 22.06089 10.89734 0.058373 -0.065453 0.018990
5.59186 23.58850 11.00744 0.023472 -0.018495 0.160281
9.54809 21.84911 6.87588 0.115984 0.156244 -0.234412
8.70141 21.99572 5.32332 0.024305 0.023642 0.043662
10.03642 24.02770 5.53818 0.051207 -0.157613 0.020738
9.52765 24.30029 7.20912 0.096132 0.007601 0.052593
8.39188 24.55859 5.86138 0.007159 -0.144524 0.006901
3.12355 21.62665 7.89126 -0.020732 0.115034 -0.215092
3.46285 23.31711 8.23307 0.288678 0.000866 -0.229948
1.78045 23.07380 6.27937 0.264691 -0.147768 0.205558
3.02826 22.16692 5.39831 -0.055251 -0.384739 -0.177818
3.27198 23.86588 5.75360 -0.075158 0.176565 0.152948
4.73086 23.00655 4.46537 0.101430 0.024233 -0.076519
4.61197 24.73605 4.79637 0.063110 0.112375 -0.042198
4.68192 24.26944 2.53874 0.744810 0.068600 -0.061159
6.31445 23.51801 2.50919 0.086872 -0.235971 0.147715
6.14793 25.24784 2.88180 0.053220 0.078268 0.121712
6.20806 25.36798 8.09365 -0.002316 0.164603 -0.061138
5.49698 24.10075 9.05921 -0.105132 0.046795 0.005418
8.52521 24.52847 8.72463 0.157087 0.199044 -0.155838
7.85655 23.22123 9.60667 -0.073805 -0.174272 -0.088041
6.36954 24.33410 8.42855 0.074761 0.362101 0.278537
7.64580 24.25663 9.30930 -0.440169 -0.095668 -0.513087
9.63104 27.05183 9.98369 -0.402364 0.446605 -0.171307
8.60999 28.20520 10.02136 0.430998 -0.115050 -0.380599
5.80510 27.18544 10.92461 0.303403 0.036495 0.342551
4.42054 27.61167 11.41341 0.430790 0.497511 -0.805314
7.01237 23.29915 12.64968 -0.029924 -0.052046 0.122012
6.04253 22.76942 11.58916 -0.028597 -0.124945 0.188035
8.78286 22.43049 6.33382 0.232668 0.044079 -0.129955
9.19534 23.91181 6.24060 0.187414 -0.195026 -0.047094
3.58276 22.53020 7.45439 -0.319954 -0.001356 -0.011930
2.87349 22.93269 6.15390 -0.370122 0.023563 0.603799
5.30978 23.94411 4.47437 -0.037384 -0.203721 0.000488
5.69660 24.25851 3.02609 -0.729823 0.122667 0.194262
-----------------------------------------------------------------------------------
total drift: -0.115228 -0.194281 0.008148
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1488.5769476433 eV
energy without entropy= -1488.5903735337 energy(sigma->0) = -1488.58142294
d Force = 0.1434701E+00[ 0.305E-02, 0.284E+00] d Energy = 0.1434562E+00 0.139E-04
d Force =-0.1598309E+03[-0.161E+03,-0.159E+03] d Ewald =-0.1598311E+03 0.253E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 1) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) :-0.2201940E+00 (-0.7340581E+01)
number of electron 962.0000157 magnetization
augmentation part -3.1394703 magnetization
free energy = -0.148879713196E+04 energy without entropy= -0.148881076291E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 2) ---------------------------------------
eigenvalue-minimisations : 2912
total energy-change (2. order) :-0.2144851E+00 (-0.2435288E+00)
number of electron 962.0000160 magnetization
augmentation part -3.1750994 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8772
0.8772
free energy = -0.148901161709E+04 energy without entropy= -0.148902527480E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 3) ---------------------------------------
eigenvalue-minimisations : 3088
total energy-change (2. order) : 0.1142349E-01 (-0.6269280E-02)
number of electron 962.0000160 magnetization
augmentation part -3.1927327 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3989
1.0958 1.7019
free energy = -0.148900019360E+04 energy without entropy= -0.148901386070E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 4) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.2967592E-02 (-0.3420768E-02)
number of electron 962.0000160 magnetization
augmentation part -3.2019484 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3708
2.1488 0.9818 0.9818
free energy = -0.148899722601E+04 energy without entropy= -0.148901088393E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 5) ---------------------------------------
eigenvalue-minimisations : 3032
total energy-change (2. order) :-0.1427437E-02 (-0.1400977E-02)
number of electron 962.0000160 magnetization
augmentation part -3.1882119 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3076
2.2806 0.8748 1.0375 1.0375
free energy = -0.148899865344E+04 energy without entropy= -0.148901230407E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 6) ---------------------------------------
eigenvalue-minimisations : 2928
total energy-change (2. order) : 0.3506189E-04 (-0.2910718E-03)
number of electron 962.0000160 magnetization
augmentation part -3.1893478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2708
2.3283 0.9951 0.9951 1.0178 1.0178
free energy = -0.148899861838E+04 energy without entropy= -0.148901226717E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 7) ---------------------------------------
eigenvalue-minimisations : 2984
total energy-change (2. order) : 0.3051425E-04 (-0.4206094E-04)
number of electron 962.0000160 magnetization
augmentation part -3.1911181 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3303
2.4281 1.3818 1.3818 0.8381 0.9758 0.9758
free energy = -0.148899858787E+04 energy without entropy= -0.148901223672E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 8) ---------------------------------------
eigenvalue-minimisations : 2856
total energy-change (2. order) : 0.1817629E-05 (-0.2240954E-04)
number of electron 962.0000160 magnetization
augmentation part -3.1906609 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3060
2.5164 1.4954 1.4954 0.9007 0.9007 0.9168 0.9168
free energy = -0.148899858605E+04 energy without entropy= -0.148901223456E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 9) ---------------------------------------
eigenvalue-minimisations : 2728
total energy-change (2. order) :-0.1376876E-04 (-0.5451511E-05)
number of electron 962.0000160 magnetization
augmentation part -3.1910697 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2702
2.5268 1.6923 0.9496 0.9496 1.1757 0.8695 0.9990 0.9990
free energy = -0.148899859982E+04 energy without entropy= -0.148901224834E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 10) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) :-0.1869792E-04 (-0.3652919E-05)
number of electron 962.0000160 magnetization
augmentation part -3.1910495 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2709
2.5331 1.8065 1.1605 1.1605 0.9346 1.0253 1.0253 0.8960 0.8960
free energy = -0.148899861852E+04 energy without entropy= -0.148901226685E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 11) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1813580E-04 (-0.3759442E-06)
number of electron 962.0000160 magnetization
augmentation part -3.1909400 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3782
2.6103 2.6103 1.4599 1.4599 0.9243 0.9243 0.8968 0.8968 0.9998 0.9998
free energy = -0.148899863665E+04 energy without entropy= -0.148901228471E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 12) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.3082889E-04 (-0.1259715E-05)
number of electron 962.0000160 magnetization
augmentation part -3.1907973 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3745
2.9913 2.5049 0.9018 0.9018 1.4202 1.4202 1.0280 1.0280 0.8395 1.0420
1.0420
free energy = -0.148899866748E+04 energy without entropy= -0.148901231525E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 13) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.1548406E-04 (-0.8900528E-06)
number of electron 962.0000160 magnetization
augmentation part -3.1906860 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3616
3.2481 2.4473 1.5736 1.5736 0.8963 0.8963 1.0079 1.0079 1.0775 1.0775
0.8480 0.6855
free energy = -0.148899868297E+04 energy without entropy= -0.148901233069E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 14) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.7545394E-05 (-0.2893401E-06)
number of electron 962.0000160 magnetization
augmentation part -3.1906860 magnetization
free energy = -0.148899869051E+04 energy without entropy= -0.148901233831E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
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6 -87.6916 7 -87.5826 8 -87.6883 9 -87.4288 10 -87.4012
11 -87.4270 12 -87.4084 13 -87.5325 14 -87.5282 15 -87.5346
16 -87.5281 17 -87.5298 18 -87.5347 19 -87.5276 20 -87.5380
21 -87.5399 22 -87.6957 23 -87.5194 24 -87.6921 25 -87.4308
26 -87.3946 27 -87.4271 28 -87.4156 29 -87.5322 30 -87.5267
31 -87.5409 32 -87.5273 33 -87.5337 34 -87.5368 35 -87.5330
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201 -38.6869 202 -38.8111 203 -38.7140 204 -38.8067 205 -38.5533
206 -38.8197 207 -38.5609 208 -38.8139 209 -38.6491 210 -38.8110
211 -38.7084 212 -38.8199 213 -38.6627 214 -38.8092 215 -38.7129
216 -38.8021 217 -38.1618 218 -38.8216 219 -38.6227 220 -38.8114
221 -38.6477 222 -38.8075 223 -38.6709 224 -38.8128 225 -36.0287
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231 -36.1625 232 -36.1381 233 -36.0333 234 -35.9382 235 -35.7194
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251 -36.1007 252 -36.0442 253 -35.9675 254 -35.9385 255 -35.9783
256 -35.9317 257 -35.8817 258 -35.7545 259 -52.4539 260 -52.2651
261 -54.0638 262 -52.7289 263 -53.9998 264 -52.7219 265 -53.6381
266 -52.2985 267 -53.7430 268 -52.4542 269 -54.1342 270 -52.6162
271 -54.0346 272 -52.7167
E-fermi : 1.7763 XC(G=0): -6.6945 alpha+bet : -7.1565
k-point 1 : 0.0000 0.0000 0.0000
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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0.002 -0.001 0.001 0.001 2.909 -0.000 -0.001 -0.649
-0.001 0.000 -0.648 0.000 -0.000 0.153 -0.000 0.000
0.002 -0.001 0.000 -0.648 -0.001 -0.000 0.153 0.000
-0.001 0.000 -0.000 -0.001 -0.649 0.000 0.000 0.153
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 441.19772 441.19772 441.19772
Ewald 38911.58151-48361.06885 35394.18080 -682.90760 505.28804 -31.45116
Hartree 50312.01661-36216.65468 47783.44127 275.85065 743.71472 68.69265
E(xc) -3548.22238 -3544.47224 -3552.26261 -4.87106 -0.88016 -0.58391
Local ************ 72900.69919-95366.20307 58.39110 -1291.25953 -64.59296
n-local 4324.28054 4358.57206 4282.39437 -16.62015 -4.76454 -2.30096
augment -566.86858 -572.64711 -541.00119 22.36954 2.43073 1.65102
Kinetic 11252.52240 10946.53419 11559.70877 358.04450 42.54264 28.01055
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6833026 -47.8397366 1.4560610 10.2569737 -2.9280830 -0.5747671
in kB -1.0176946 -13.2180950 0.4023089 2.8339966 -0.8090278 -0.1588079
external PRESSURE = -4.6111602 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5798.70
direct lattice vectors reciprocal lattice vectors
11.600790000 0.000000000 0.000000000 0.086201026 0.000000000 0.000000000
0.000000000 30.467720000 0.000000000 0.000000000 0.032821622 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
11.600790000 30.467720000 16.406010000 0.086201026 0.032821622 0.060953273
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.145E+00 0.552E+02 0.171E+01 0.141E+00 -.552E+02 -.167E+01 0.144E-01 -.604E-01 -.709E-02 0.290E-04 0.485E-04 -.202E-04
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0.282E+02 -.116E+02 -.771E+02 -.285E+02 0.122E+02 0.828E+02 0.441E+00 -.576E+00 -.554E+01 0.256E-03 -.475E-03 -.592E-04
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0.396E+02 -.742E+02 -.882E+02 -.424E+02 0.769E+02 0.921E+02 0.289E+01 -.271E+01 -.391E+01 0.128E-03 -.118E-04 0.184E-03
0.627E+02 -.407E+02 -.432E+02 -.668E+02 0.380E+02 0.455E+02 0.416E+01 0.263E+01 -.233E+01 -.253E-04 0.200E-03 0.143E-03
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0.491E+02 -.369E+02 -.345E+02 -.514E+02 0.324E+02 0.365E+02 0.232E+01 0.460E+01 -.215E+01 -.153E-03 0.191E-03 0.131E-03
0.436E+02 -.108E+03 -.531E+02 -.441E+02 0.111E+03 0.570E+02 0.658E+00 -.382E+01 -.393E+01 -.636E-04 -.647E-04 0.168E-03
0.698E+02 -.821E+02 0.893E+01 -.750E+02 0.826E+02 -.813E+01 0.534E+01 -.619E+00 -.628E+00 -.173E-03 -.303E-04 0.929E-04
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0.545E+02 -.642E+02 0.591E+02 -.588E+02 0.643E+02 -.617E+02 0.468E+01 -.773E-01 0.244E+01 0.216E-03 -.187E-03 -.113E-03
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0.112E+03 -.291E+03 0.176E+03 -.117E+03 0.291E+03 -.180E+03 0.479E+01 -.107E+00 0.402E+01 0.172E-02 -.514E-03 0.862E-03
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-----------------------------------------------------------------------------------------------
-.102E+03 -.675E+02 0.784E+02 -.369E-12 0.608E-11 0.313E-12 0.102E+03 0.672E+02 -.784E+02 0.219E-01 0.440E-01 0.192E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.60079 10.26713 2.41792 0.010659 -0.002298 0.025935
10.60079 12.20059 1.05075 -0.013525 -0.006848 -0.025292
0.93346 10.26713 3.78509 -0.006773 -0.004107 -0.022845
0.93346 12.20059 16.08959 -0.022257 0.014871 0.037377
10.54668 17.90560 2.45514 -0.012153 0.403861 -0.039879
10.65729 4.46821 1.03900 -0.032495 0.059053 -0.112025
0.88094 17.91529 3.75512 -0.114128 0.479432 0.045648
0.98939 4.46856 16.10044 -0.012762 0.079766 0.110803
10.63715 6.40027 2.41622 -0.007877 -0.039479 0.087376
10.55646 16.04542 1.03620 -0.010384 0.023411 -0.130807
0.96997 6.40117 3.78665 -0.013168 -0.055895 -0.085411
0.88636 16.05060 16.09973 0.008157 -0.003025 0.155608
10.60079 14.13406 2.41792 -0.021500 -0.020710 0.119706
10.60079 8.33366 1.05075 0.029188 -0.029993 -0.070998
0.93346 14.13406 3.78509 -0.064940 -0.018674 -0.155622
0.93346 8.33366 16.08959 0.024582 -0.027904 0.063672
10.60079 10.26713 7.88659 -0.003367 -0.005386 0.021942
10.60079 12.20059 6.51942 -0.009311 -0.002987 -0.014303
0.93346 10.26713 9.25376 0.009303 -0.009155 -0.023873
0.93346 12.20059 5.15225 -0.003355 0.005818 0.027729
10.52434 17.87864 7.93787 0.012032 0.422742 -0.060498
10.65226 4.46763 6.50723 -0.028345 0.068752 -0.110048
0.85562 17.86492 9.23771 -0.075504 0.418129 0.036530
0.98491 4.46686 5.16223 -0.030519 0.092240 0.129833
10.63769 6.40137 7.88519 -0.011360 -0.060592 0.076960
10.55244 16.03760 6.50095 -0.026107 0.036556 -0.128279
0.97025 6.40143 9.25327 -0.002753 -0.039816 -0.076103
0.88305 16.04717 5.16080 -0.017575 0.003455 0.140775
10.60079 14.13406 7.88659 -0.040713 -0.052336 0.127123
10.60079 8.33366 6.51942 0.026926 -0.021835 -0.070650
0.93346 14.13406 9.25376 -0.053651 -0.021220 -0.103562
0.93346 8.33366 5.15225 0.033431 -0.022964 0.068605
10.60079 10.26713 13.35526 0.009081 -0.005989 0.020464
10.60079 12.20059 11.98809 -0.015881 0.007851 -0.018426
0.93346 10.26713 14.72243 0.011932 -0.003560 -0.016316
0.93346 12.20059 10.62092 -0.005448 -0.006698 0.009606
10.54127 17.91126 13.39625 -0.016540 0.375010 -0.041547
10.65473 4.46886 11.97456 -0.022543 0.045199 -0.106751
0.87690 17.91554 14.68802 -0.112090 0.501544 0.092387
0.98667 4.46908 10.62976 -0.026394 0.063868 0.118815
10.64048 6.40055 13.35270 -0.009669 -0.038406 0.083460
10.54548 16.03821 11.99645 -0.009979 0.071229 -0.172138
0.97329 6.40150 14.72264 -0.015831 -0.049611 -0.074511
0.87071 16.02671 10.66358 0.016036 0.024494 0.122485
10.60079 14.13406 13.35526 -0.056502 -0.128360 0.234752
10.60079 8.33366 11.98809 0.025879 -0.029826 -0.074867
0.93346 14.13406 14.72243 -0.022596 -0.024583 -0.110594
0.93346 8.33366 10.62092 0.026495 -0.023541 0.060749
2.86693 10.26713 2.41792 0.012091 -0.003489 0.026401
2.86693 12.20059 1.05075 -0.008417 -0.003161 -0.027205
4.80039 10.26713 3.78509 -0.005085 -0.004632 -0.022126
4.80039 12.20059 16.08959 -0.013181 0.008510 0.034091
2.81073 17.90554 2.45724 0.000362 0.395133 -0.038853
2.92325 4.46827 1.03896 -0.030700 0.061930 -0.113916
4.74742 17.91215 3.75456 -0.113037 0.446277 0.028640
4.85643 4.46864 16.10040 -0.012479 0.084665 0.113861
2.90334 6.40037 2.41633 -0.007560 -0.039898 0.087622
2.81935 16.04568 1.03685 -0.008386 0.026278 -0.131407
4.83711 6.40122 3.78670 -0.013096 -0.057445 -0.085686
4.75089 16.04899 16.10219 0.010097 -0.002879 0.152335
2.86693 14.13406 2.41792 -0.032823 -0.016918 0.125160
2.86693 8.33366 1.05075 0.028908 -0.030387 -0.071925
4.80039 14.13406 3.78509 -0.022680 0.000700 -0.146221
4.80039 8.33366 16.08959 0.025532 -0.028000 0.063553
2.86693 10.26713 7.88659 -0.002932 -0.012247 0.001685
2.86693 12.20059 6.51942 -0.011298 -0.030274 0.031093
4.80039 10.26713 9.25376 0.006567 -0.011794 -0.016152
4.80039 12.20059 5.15225 -0.006666 0.006245 0.027414
2.78606 17.77971 7.94467 -0.060500 0.590036 -0.132363
2.91825 4.46741 6.50753 -0.026573 0.074968 -0.113410
4.70422 17.85805 9.26540 -0.123717 0.589389 0.107486
4.85155 4.46678 5.16236 -0.028531 0.094364 0.130537
2.90399 6.40121 7.88460 -0.013865 -0.061007 0.076021
2.82115 15.99692 6.48043 0.000818 0.001761 -0.132484
4.83687 6.40140 9.25333 -0.004111 -0.042381 -0.073658
4.76253 16.04619 5.16619 0.009006 -0.003130 0.115598
2.86693 14.13406 7.88659 -0.032688 -0.238123 0.147578
2.86693 8.33366 6.51942 0.027301 -0.022745 -0.062165
4.80039 14.13406 9.25376 -0.040347 -0.081916 -0.101098
4.80039 8.33366 5.15225 0.030785 -0.022530 0.069132
2.86693 10.26713 13.35526 0.007662 -0.005095 0.021280
2.86693 12.20059 11.98809 -0.013270 0.006198 -0.020144
4.80039 10.26713 14.72243 0.011079 -0.002641 -0.017297
4.80039 12.20059 10.62092 -0.011670 -0.011888 -0.005592
2.80704 17.91283 13.39385 -0.010104 0.382220 -0.046578
2.92037 4.46906 11.97467 -0.021586 0.049452 -0.110088
4.74248 17.91022 14.68732 -0.100709 0.462061 0.073599
4.85355 4.46889 10.63018 -0.026167 0.073767 0.121684
2.90672 6.40092 13.35290 -0.010407 -0.042092 0.081658
2.80583 16.03794 11.99445 0.011797 0.078238 -0.171619
4.84047 6.40155 14.72251 -0.012758 -0.050726 -0.074815
4.74500 16.01079 10.67427 0.012239 0.028492 0.067421
2.86693 14.13406 13.35526 -0.057415 -0.118624 0.234886
2.86693 8.33366 11.98809 0.025394 -0.027958 -0.075575
4.80039 14.13406 14.72243 -0.035034 -0.009054 -0.116143
4.80039 8.33366 10.62092 0.027763 -0.023410 0.057069
6.73386 10.26713 2.41792 0.009371 -0.002040 0.025581
6.73386 12.20059 1.05075 -0.002387 -0.003158 -0.026581
8.66732 10.26713 3.78509 -0.004147 -0.005295 -0.020450
8.66732 12.20059 16.08959 -0.018366 0.010841 0.034082
6.67521 17.90519 2.45266 0.007356 0.388352 -0.037552
6.79055 4.46827 1.03886 -0.032560 0.060584 -0.112283
8.61253 17.90757 3.74902 -0.112322 0.461333 0.043692
8.72352 4.46847 16.10018 -0.013391 0.081752 0.113135
6.77040 6.40030 2.41624 -0.008580 -0.039790 0.087665
6.68721 16.04449 1.03459 -0.010281 0.028985 -0.130772
8.70400 6.40107 3.78676 -0.013148 -0.055907 -0.085711
8.62125 16.04873 16.10190 0.013254 -0.000947 0.154190
6.73386 14.13406 2.41792 -0.033299 -0.030269 0.115518
6.73386 8.33366 1.05075 0.029526 -0.029874 -0.070874
8.66732 14.13406 3.78509 -0.060490 0.026658 -0.098576
8.66732 8.33366 16.08959 0.025692 -0.028004 0.062306
6.73386 10.26713 7.88659 -0.005414 -0.009892 0.007341
6.73386 12.20059 6.51942 -0.009417 -0.014330 0.016703
8.66732 10.26713 9.25376 0.004940 -0.007758 -0.027729
8.66732 12.20059 5.15225 -0.008835 0.004435 0.021326
6.62961 17.84754 7.96688 -0.005579 0.551167 -0.187027
6.78509 4.46732 6.50761 -0.026357 0.078721 -0.115405
8.58732 17.88689 9.22638 -0.134808 0.684124 0.089792
8.71850 4.46683 5.16243 -0.029730 0.093806 0.129406
6.77052 6.40117 7.88476 -0.012050 -0.060310 0.075682
6.68400 16.03160 6.51694 -0.019519 -0.054592 -0.152868
8.70356 6.40113 9.25328 -0.001991 -0.040176 -0.075620
8.61250 16.04988 5.17152 0.034664 -0.003964 0.128974
6.73386 14.13406 7.88659 -0.041335 -0.163057 0.139756
6.73386 8.33366 6.51942 0.027854 -0.022662 -0.064507
8.66732 14.13406 9.25376 -0.035586 -0.009758 -0.109490
8.66732 8.33366 5.15225 0.030361 -0.023524 0.067515
6.73386 10.26713 13.35526 0.009807 -0.006946 0.018846
6.73386 12.20059 11.98809 -0.017943 0.004053 -0.014318
8.66732 10.26713 14.72243 0.011358 -0.001489 -0.015255
8.66732 12.20059 10.62092 -0.004958 0.001883 0.019752
6.67547 17.89773 13.39612 -0.007431 0.400072 -0.037674
6.78779 4.46858 11.97428 -0.022283 0.053611 -0.109462
8.61062 17.91225 14.69042 -0.109825 0.453284 0.083145
8.72087 4.46828 10.62995 -0.028377 0.067089 0.115927
6.77386 6.40047 13.35258 -0.009840 -0.040333 0.083121
6.69152 16.03439 11.98663 -0.028709 0.067703 -0.169141
8.70720 6.40146 14.72267 -0.015623 -0.049190 -0.074385
8.62345 16.03925 10.64988 -0.014508 0.007115 0.129109
6.73386 14.13406 13.35526 -0.011193 -0.117566 0.213544
6.73386 8.33366 11.98809 0.023897 -0.029770 -0.074160
8.66732 14.13406 14.72243 -0.024521 -0.036306 -0.102876
8.66732 8.33366 10.62092 0.027311 -0.024800 0.062319
6.27084 23.15312 6.96922 -0.047402 0.343201 -0.001005
7.76219 25.19223 10.92204 -0.162652 0.173099 0.032828
10.52855 19.50536 1.84058 0.171303 -0.272306 0.053016
10.59648 2.98673 1.85111 0.061345 -0.144880 -0.072594
0.83892 19.52574 4.35643 0.404922 -0.540246 0.082072
0.91562 2.98579 15.29532 0.039741 -0.139550 0.070198
10.52271 19.48615 7.33960 0.184775 -0.337530 0.050725
10.59482 2.98475 7.31821 0.061859 -0.143804 -0.077046
0.87936 19.48944 9.79668 0.344674 -0.474579 0.033861
0.91415 2.98258 4.36030 0.041071 -0.147382 0.064126
10.52644 19.50066 12.76219 0.138895 -0.241911 0.055298
10.59367 2.98574 12.78454 0.060861 -0.132534 -0.083369
0.83973 19.52041 15.30275 0.387235 -0.549642 0.078409
0.91636 2.98438 9.82629 0.038280 -0.133595 0.070001
2.79582 19.50879 1.84796 0.174852 -0.256299 0.056561
2.86283 2.98661 1.85068 0.058862 -0.145110 -0.071756
4.70119 19.52963 4.33474 0.372752 -0.477951 0.072700
4.78353 2.98600 15.29507 0.040453 -0.143948 0.067497
2.66845 19.34120 7.24815 0.252302 -0.323062 0.084347
2.86172 2.98491 7.31855 0.057092 -0.142116 -0.073262
4.61635 19.42684 9.95133 0.149929 -0.416257 -0.190690
4.78103 2.98227 4.36091 0.038189 -0.148988 0.062277
2.79145 19.51049 12.77847 0.164899 -0.256187 0.071117
2.86007 2.98613 12.78490 0.050006 -0.130764 -0.080305
4.71106 19.51763 15.29311 0.388435 -0.517029 0.081185
4.78491 2.98301 9.82912 0.031704 -0.139315 0.064676
6.65428 19.50559 1.84034 0.177042 -0.259674 0.048843
6.72966 2.98661 1.85064 0.060793 -0.147075 -0.071817
8.57963 19.52121 4.33800 0.393638 -0.492944 0.053791
8.64970 2.98592 15.29473 0.043285 -0.143808 0.068069
6.64299 19.37014 7.23179 -0.161457 0.022433 0.195194
6.72975 2.98472 7.31869 0.058262 -0.144915 -0.072560
8.55139 19.51807 9.79681 0.496413 -0.798241 0.156451
8.64762 2.98215 4.36128 0.042362 -0.149422 0.063735
6.65216 19.49340 12.77660 0.182806 -0.258861 0.062255
6.72743 2.98445 12.78208 0.056412 -0.138621 -0.077938
8.56683 19.50994 15.31400 0.315022 -0.444602 0.032096
8.65123 2.98232 9.82795 0.048115 -0.139880 0.071560
9.17505 26.03224 10.85749 0.033864 -0.015036 0.300144
8.03908 24.17227 12.15882 -0.017039 -0.452930 0.247682
6.36314 25.96613 11.40973 -0.202401 0.166049 -0.049208
6.33868 23.82802 5.44880 0.008353 0.236832 -0.127445
4.95563 22.19501 7.22376 -0.053279 -0.190125 -0.142640
7.56384 22.17093 7.03609 0.358169 -0.118658 0.160095
9.90025 20.06108 2.34421 -0.076917 -0.145154 -0.196625
11.39793 2.43918 1.73732 -0.070293 0.169808 0.205985
0.23982 20.06843 3.81680 -0.291106 0.025672 0.003773
1.73519 2.45745 15.34383 -0.035819 0.154968 -0.203993
9.88625 20.02405 7.85118 -0.119632 -0.112596 -0.136661
11.40064 2.44304 7.20685 -0.072125 0.171357 0.207279
0.24985 20.04482 9.30318 -0.235404 -0.053067 0.069127
1.73737 2.45946 4.40410 -0.036796 0.156767 -0.206558
9.91611 20.07450 13.26858 -0.045246 -0.147932 -0.232913
11.39852 2.44145 12.67919 -0.072041 0.173810 0.206549
0.24746 20.07856 14.77072 -0.260514 0.022088 0.043392
1.73747 2.45856 9.87654 -0.035296 0.159209 -0.203174
2.15768 20.05964 2.34430 -0.079076 -0.145023 -0.205837
3.66488 2.43990 1.73777 -0.067340 0.168632 0.205870
4.09779 20.05611 3.78118 -0.248910 -0.011635 0.021405
5.60328 2.45802 15.34500 -0.036064 0.154542 -0.203978
2.12066 19.87119 7.86144 -0.143907 0.022963 -0.165413
3.66691 2.44296 7.20527 -0.067982 0.166147 0.206061
4.18619 20.06113 9.34069 0.012537 -0.191659 0.238264
5.60478 2.45994 4.40309 -0.034434 0.156224 -0.206603
2.16678 20.06817 13.28396 -0.081537 -0.132835 -0.195676
3.66550 2.44312 12.68005 -0.060572 0.167404 0.205849
4.10847 20.07075 14.76710 -0.263893 0.007420 0.039736
5.60919 2.46204 9.87486 -0.027949 0.155337 -0.204215
6.03205 20.05903 2.35385 -0.080614 -0.135481 -0.190418
7.53147 2.43943 1.73770 -0.069556 0.169942 0.205848
7.96667 20.06042 3.80898 -0.271502 -0.007002 0.036390
9.46899 2.45699 15.34414 -0.040040 0.157208 -0.204310
6.03688 20.06488 7.58573 0.251924 -0.390142 -0.442174
7.53564 2.44397 7.20410 -0.069938 0.166149 0.207615
7.97956 20.05854 9.23050 -0.376443 0.154766 -0.134363
9.47135 2.45959 4.40335 -0.038386 0.158300 -0.206779
6.03359 20.04897 13.29223 -0.070542 -0.130853 -0.198585
7.53539 2.44409 12.68133 -0.067086 0.171309 0.207047
7.97821 20.07367 14.77946 -0.187504 -0.046889 0.099471
9.47419 2.45881 9.87731 -0.043539 0.165126 -0.202717
10.63132 27.32564 10.34847 -0.063913 0.202562 0.033618
9.78901 26.69239 8.94521 -0.222330 -0.244342 -0.002240
8.89356 29.10329 9.41469 0.246246 -0.253930 0.109541
8.44898 28.51388 11.05229 0.168103 0.118766 0.045445
7.66288 27.85564 9.62934 0.123814 0.040793 -0.209067
6.48052 28.00129 11.22700 -0.122213 -0.037755 -0.025893
5.79331 27.17207 9.82099 -0.125225 -0.010142 -0.002103
4.29290 28.60751 10.93030 -0.231336 -0.111062 0.234383
4.33964 27.73494 12.49786 0.135099 0.015323 0.136633
3.58398 26.97386 11.07943 0.143942 -0.062082 -0.023026
7.56876 22.47862 13.13506 -0.227618 -0.102815 0.046019
6.43442 23.83563 13.42935 0.085512 0.003112 -0.005441
5.20854 22.23595 12.08972 0.040513 -0.069111 0.048539
6.51095 22.05502 10.90236 0.027972 -0.039098 0.057573
5.58125 23.57962 11.01663 0.030812 -0.028385 0.152101
9.55423 21.85344 6.86643 0.087556 0.097146 -0.174723
8.70036 21.99855 5.32170 0.006864 0.011036 0.004387
10.04702 24.00956 5.52899 0.034490 -0.111583 0.052081
9.54467 24.30359 7.20610 0.066235 -0.040778 -0.046415
8.40603 24.56310 5.85493 0.044084 -0.153306 0.018734
3.12898 21.63067 7.89147 0.010218 0.083068 -0.141402
3.47840 23.31702 8.23763 0.221997 0.131933 -0.107279
1.76879 23.05377 6.31851 0.118427 -0.135270 0.177239
3.01347 22.15694 5.40659 -0.110017 -0.141216 0.034042
3.23396 23.87390 5.76253 -0.095101 0.047124 0.158521
4.73512 23.00354 4.46043 0.077052 0.092082 -0.043102
4.61299 24.74615 4.78593 0.076593 -0.023780 -0.030118
4.70786 24.27761 2.51283 0.424500 0.063249 -0.095884
6.32821 23.51623 2.51246 -0.010678 -0.101196 0.221344
6.16483 25.25134 2.88853 -0.025977 -0.066993 0.124841
6.20421 25.38633 8.08936 0.002569 0.013830 -0.043798
5.49206 24.10709 9.05520 0.039998 0.095839 -0.156515
8.52411 24.54300 8.71770 -0.029270 0.147814 0.033726
7.84943 23.22517 9.59950 -0.096154 0.056983 -0.122448
6.36701 24.34541 8.41647 -0.035617 0.414916 0.449436
7.64025 24.27177 9.31185 -0.290635 -0.296026 -0.724504
9.63029 27.04113 9.98357 -0.174125 0.794302 0.076717
8.62644 28.21018 10.01264 0.440762 -0.003552 -0.314595
5.80400 27.18226 10.92799 0.018002 0.538682 0.003064
4.41463 27.61751 11.41209 0.164269 -0.362741 -0.371612
7.01235 23.30003 12.65345 -0.034098 -0.059778 0.027669
6.03971 22.76272 11.59619 0.017988 -0.071963 0.212458
8.78435 22.43212 6.33077 0.243711 0.143389 -0.097671
9.20703 23.91245 6.23665 0.148040 -0.211887 -0.026540
3.58801 22.53660 7.46064 -0.430836 -0.115740 -0.176789
2.85560 22.92941 6.16866 -0.085892 -0.029871 0.372127
5.31284 23.94469 4.47617 -0.435876 -0.050054 -0.434899
5.69824 24.26136 3.02135 -0.175561 0.094208 0.269998
-----------------------------------------------------------------------------------
total drift: -0.132112 -0.213990 0.008550
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1488.9986905114 eV
energy without entropy= -1489.0123383096 energy(sigma->0) = -1489.00323978
d Force = 0.4224980E+00[ 0.269E+00, 0.576E+00] d Energy = 0.4217429E+00 0.755E-03
d Force =-0.1660159E+03[-0.167E+03,-0.165E+03] d Ewald =-0.1660177E+03 0.178E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.421743 1 .order -0.422498 -0.575720 -0.269276
(g-gl).g = 0.177E+01 g.g = 0.182E+01 gl.gl = 0.180E+01
g(Force) = 0.182E+01 g(Stress)= 0.000E+00 ortho = 0.976E-02
gamma = 0.98030
trial = 0.31448
opt step = 0.59082 (harmonic = 0.59082) maximal distance =0.09518174
next E = -1489.117753 (d E = -0.54081)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 1) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) : 0.3341206E-01 (-0.5677887E+01)
number of electron 962.0000121 magnetization
augmentation part -3.1346069 magnetization
free energy = -0.148896527091E+04 energy without entropy= -0.148897915286E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 2) ---------------------------------------
eigenvalue-minimisations : 2920
total energy-change (2. order) :-0.1641484E+00 (-0.1867556E+00)
number of electron 962.0000123 magnetization
augmentation part -3.1654804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8819
0.8819
free energy = -0.148912941929E+04 energy without entropy= -0.148914333254E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 3) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) : 0.8533351E-02 (-0.4825379E-02)
number of electron 962.0000124 magnetization
augmentation part -3.1815224 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3987
1.0977 1.6996
free energy = -0.148912088593E+04 energy without entropy= -0.148913481043E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 4) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.2103259E-02 (-0.2636994E-02)
number of electron 962.0000124 magnetization
augmentation part -3.1882043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3669
2.1504 0.9752 0.9752
free energy = -0.148911878268E+04 energy without entropy= -0.148913270442E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 5) ---------------------------------------
eigenvalue-minimisations : 3032
total energy-change (2. order) :-0.1116991E-02 (-0.1070321E-02)
number of electron 962.0000123 magnetization
augmentation part -3.1761375 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3076
2.2804 0.8788 1.0356 1.0356
free energy = -0.148911989967E+04 energy without entropy= -0.148913381454E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 6) ---------------------------------------
eigenvalue-minimisations : 2952
total energy-change (2. order) : 0.4124027E-04 (-0.2400206E-03)
number of electron 962.0000123 magnetization
augmentation part -3.1777058 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2701
2.3271 0.9956 0.9956 1.0161 1.0161
free energy = -0.148911985843E+04 energy without entropy= -0.148913377250E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 7) ---------------------------------------
eigenvalue-minimisations : 2960
total energy-change (2. order) : 0.1901159E-04 (-0.3529978E-04)
number of electron 962.0000123 magnetization
augmentation part -3.1791509 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3249
2.4245 1.3737 1.3737 0.8378 0.9697 0.9697
free energy = -0.148911983942E+04 energy without entropy= -0.148913375306E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 8) ---------------------------------------
eigenvalue-minimisations : 2848
total energy-change (2. order) :-0.3830413E-05 (-0.1679595E-04)
number of electron 962.0000123 magnetization
augmentation part -3.1787849 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3071
2.5169 1.4932 1.4932 0.9023 0.9023 0.9209 0.9209
free energy = -0.148911984325E+04 energy without entropy= -0.148913375651E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 9) ---------------------------------------
eigenvalue-minimisations : 2632
total energy-change (2. order) :-0.1553551E-04 (-0.4321219E-05)
number of electron 962.0000123 magnetization
augmentation part -3.1791319 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2688
2.5271 1.6780 0.9438 0.9438 1.1796 0.8814 0.9985 0.9985
free energy = -0.148911985878E+04 energy without entropy= -0.148913377233E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 10) ---------------------------------------
eigenvalue-minimisations : 2360
total energy-change (2. order) :-0.1807900E-04 (-0.2469731E-05)
number of electron 962.0000123 magnetization
augmentation part -3.1790574 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2824
2.5390 1.8136 1.1713 1.1713 0.9315 1.0533 1.0533 0.9040 0.9040
free energy = -0.148911987686E+04 energy without entropy= -0.148913379027E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 11) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1965159E-04 (-0.3123888E-06)
number of electron 962.0000123 magnetization
augmentation part -3.1789865 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3916
2.7731 2.5471 1.4568 1.4568 0.9251 0.9251 0.9102 0.9102 1.0059 1.0059
free energy = -0.148911989651E+04 energy without entropy= -0.148913380972E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 12) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.3076248E-04 (-0.9321390E-06)
number of electron 962.0000123 magnetization
augmentation part -3.1789041 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4036
3.1813 2.4972 0.9102 0.9102 1.3939 1.3939 1.0513 1.0513 0.8616 1.0946
1.0946
free energy = -0.148911992727E+04 energy without entropy= -0.148913384024E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 13) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.1645786E-04 (-0.7803495E-06)
number of electron 962.0000123 magnetization
augmentation part -3.1788170 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3850
3.4786 2.4726 1.5754 1.5754 0.9115 0.9115 1.0359 1.0359 1.0458 1.0458
0.8386 0.6933
free energy = -0.148911994373E+04 energy without entropy= -0.148913385665E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 14) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.6610397E-05 (-0.2583651E-06)
number of electron 962.0000123 magnetization
augmentation part -3.1788170 magnetization
free energy = -0.148911995034E+04 energy without entropy= -0.148913386329E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
1 -87.5222 2 -87.5223 3 -87.5252 4 -87.5235 5 -87.5593
6 -87.6912 7 -87.5828 8 -87.6878 9 -87.4252 10 -87.3956
11 -87.4232 12 -87.4049 13 -87.5235 14 -87.5219 15 -87.5266
16 -87.5219 17 -87.5212 18 -87.5260 19 -87.5187 20 -87.5294
21 -87.5364 22 -87.6951 23 -87.5153 24 -87.6915 25 -87.4268
26 -87.3901 27 -87.4230 28 -87.4131 29 -87.5236 30 -87.5202
31 -87.5325 32 -87.5209 33 -87.5251 34 -87.5279 35 -87.5245
36 -87.5259 37 -87.5577 38 -87.6932 39 -87.5670 40 -87.6912
41 -87.4262 42 -87.3679 43 -87.4231 44 -87.3650 45 -87.5043
46 -87.5214 47 -87.5183 48 -87.5199 49 -87.5247 50 -87.5274
51 -87.5243 52 -87.5263 53 -87.5687 54 -87.6919 55 -87.5786
56 -87.6883 57 -87.4259 58 -87.4001 59 -87.4229 60 -87.4037
61 -87.5277 62 -87.5229 63 -87.5258 64 -87.5223 65 -87.5098
66 -87.5096 67 -87.5130 68 -87.5285 69 -87.4172 70 -87.6930
71 -87.4763 72 -87.6915 73 -87.4236 74 -87.3317 75 -87.4214
76 -87.4051 77 -87.4981 78 -87.5143 79 -87.5149 80 -87.5199
81 -87.5248 82 -87.5267 83 -87.5248 84 -87.5156 85 -87.5617
86 -87.6939 87 -87.5670 88 -87.6908 89 -87.4261 90 -87.3820
91 -87.4233 92 -87.3568 93 -87.5054 94 -87.5210 95 -87.5248
96 -87.5173 97 -87.5226 98 -87.5209 99 -87.5237 100 -87.5174
101 -87.5574 102 -87.6916 103 -87.5681 104 -87.6877 105 -87.4254
106 -87.3976 107 -87.4227 108 -87.3993 109 -87.5203 110 -87.5222
111 -87.5311 112 -87.5213 113 -87.5125 114 -87.5131 115 -87.5215
116 -87.5278 117 -87.4045 118 -87.6939 119 -87.5348 120 -87.6915
121 -87.4244 122 -87.3224 123 -87.4242 124 -87.4094 125 -87.4913
126 -87.5157 127 -87.5323 128 -87.5202 129 -87.5240 130 -87.5268
131 -87.5224 132 -87.5280 133 -87.5477 134 -87.6931 135 -87.5541
136 -87.6923 137 -87.4257 138 -87.3794 139 -87.4224 140 -87.3947
141 -87.5077 142 -87.5207 143 -87.5126 144 -87.5216 145 -88.1303
146 -87.8942 147 -74.4708 148 -74.6359 149 -74.4593 150 -74.6342
151 -74.4505 152 -74.6427 153 -74.4681 154 -74.6428 155 -74.4801
156 -74.6322 157 -74.4419 158 -74.6419 159 -74.4996 160 -74.6372
161 -74.4563 162 -74.6368 163 -74.3290 164 -74.6420 165 -74.3728
166 -74.6439 167 -74.4669 168 -74.6351 169 -74.4549 170 -74.6455
171 -74.4772 172 -74.6369 173 -74.4574 174 -74.6352 175 -74.2412
176 -74.6445 177 -74.3744 178 -74.6435 179 -74.4661 180 -74.6353
181 -74.4438 182 -74.6441 183 -74.5213 184 -74.2039 185 -74.5741
186 -74.6884 187 -74.8137 188 -74.4369 189 -38.5900 190 -38.8246
191 -38.8043 192 -38.8161 193 -38.6062 194 -38.8307 195 -38.7061
196 -38.8255 197 -38.5809 198 -38.8165 199 -38.7638 200 -38.8261
201 -38.6269 202 -38.8268 203 -38.7705 204 -38.8186 205 -38.5432
206 -38.8329 207 -38.4376 208 -38.8263 209 -38.5939 210 -38.8228
211 -38.7657 212 -38.8292 213 -38.6080 214 -38.8253 215 -38.7772
216 -38.8150 217 -37.9048 218 -38.8343 219 -38.8696 220 -38.8247
221 -38.6113 222 -38.8196 223 -38.6745 224 -38.8237 225 -35.9597
226 -36.1846 227 -36.0701 228 -36.0451 229 -36.1954 230 -35.9686
231 -36.0677 232 -36.2513 233 -35.9471 234 -35.8101 235 -35.7900
236 -35.6760 237 -35.7940 238 -35.6125 239 -35.7970 240 -35.8847
241 -35.7238 242 -35.9680 243 -35.9159 244 -35.7975 245 -36.1768
246 -36.2842 247 -36.0837 248 -35.8759 249 -36.0582 250 -36.0033
251 -36.0414 252 -36.1072 253 -35.9081 254 -35.8869 255 -35.9440
256 -35.8872 257 -35.8262 258 -35.7095 259 -52.4754 260 -52.2876
261 -54.0503 262 -52.7242 263 -53.9944 264 -52.6903 265 -53.7200
266 -52.3616 267 -53.8084 268 -52.5098 269 -54.1663 270 -52.6522
271 -54.0464 272 -52.7026
E-fermi : 1.7627 XC(G=0): -6.6939 alpha+bet : -7.1565
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.9201 2.00000
2 -19.7608 2.00000
3 -19.3475 2.00000
4 -19.2567 2.00000
5 -19.1005 2.00000
6 -19.0585 2.00000
7 -18.9981 2.00000
8 -18.9978 2.00000
9 -18.9691 2.00000
10 -18.9689 2.00000
11 -18.9506 2.00000
12 -18.9389 2.00000
13 -18.9380 2.00000
14 -18.9366 2.00000
15 -18.9362 2.00000
16 -18.9181 2.00000
17 -18.9011 2.00000
18 -18.8928 2.00000
19 -18.8760 2.00000
20 -18.8757 2.00000
21 -18.8739 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
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-.770E+02 -.189E+03 -.287E+01 0.766E+02 0.190E+03 0.517E+01 0.243E+00 -.209E+01 -.321E+01 0.694E-03 -.151E-04 0.502E-03
-.191E+03 -.137E+03 0.728E+02 0.194E+03 0.142E+03 -.767E+02 -.276E+01 -.429E+01 0.419E+01 -.374E-03 -.115E-02 0.325E-03
-.298E+02 -.125E+03 0.272E+02 0.304E+02 0.125E+03 -.270E+02 -.227E+00 0.352E+00 -.395E+00 0.124E-04 -.109E-02 0.383E-03
0.934E+02 -.173E+03 -.426E+01 -.956E+02 0.180E+03 0.207E+01 0.193E+01 -.523E+01 0.188E+01 0.904E-03 -.168E-02 0.585E-03
0.159E+03 -.623E+02 -.778E+02 -.159E+03 0.610E+02 0.782E+02 -.327E-01 0.879E-01 -.409E+00 0.996E-03 -.147E-02 0.309E-03
0.366E+02 -.151E+03 -.230E+03 -.409E+02 0.148E+03 0.233E+03 0.434E+01 0.381E+01 -.295E+01 0.399E-03 0.256E-03 0.100E-02
0.118E+03 -.170E+03 -.724E+02 -.117E+03 0.169E+03 0.722E+02 -.428E+00 0.210E+00 0.514E+00 0.175E-04 0.460E-03 0.334E-03
-.189E+03 -.230E+03 0.119E+03 0.195E+03 0.230E+03 -.123E+03 -.569E+01 -.868E-01 0.381E+01 0.948E-03 0.683E-03 -.405E-03
-.161E+03 -.336E+03 0.107E+03 0.160E+03 0.336E+03 -.107E+03 0.864E+00 -.128E+00 -.889E-01 0.222E-03 0.338E-03 -.515E-04
0.188E+03 -.295E+03 -.750E+02 -.195E+03 0.296E+03 0.761E+02 0.655E+01 -.141E+01 -.139E+01 -.918E-03 0.456E-03 0.489E-03
0.164E+03 -.314E+03 0.103E+03 -.164E+03 0.314E+03 -.103E+03 -.128E+00 0.297E+00 0.430E+00 -.237E-03 0.711E-04 0.264E-04
0.116E+03 -.290E+03 0.178E+03 -.121E+03 0.290E+03 -.183E+03 0.480E+01 -.352E-01 0.392E+01 0.130E-02 -.311E-03 0.457E-03
-.358E+01 -.270E+03 0.202E+03 0.450E+01 0.270E+03 -.201E+03 -.607E+00 0.135E+00 -.129E+00 0.850E-03 -.447E-03 -.358E-03
-----------------------------------------------------------------------------------------------
-.956E+02 -.650E+02 0.774E+02 0.227E-12 0.443E-11 -.114E-11 0.954E+02 0.647E+02 -.774E+02 0.145E-01 0.316E-01 0.134E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.60079 10.26713 2.41792 0.010940 -0.001954 0.022496
10.60079 12.20059 1.05075 -0.014090 -0.008871 -0.020785
0.93346 10.26713 3.78509 -0.006465 -0.003787 -0.020170
0.93346 12.20059 16.08959 -0.022607 0.012817 0.033120
10.54047 17.89950 2.45649 0.048590 0.351425 -0.083263
10.65719 4.47398 1.03681 -0.030157 -0.062190 -0.009279
0.87769 17.90874 3.75405 -0.147530 0.505513 0.114921
0.98900 4.47404 16.10272 -0.002372 -0.040975 0.016763
10.63828 6.40022 2.41865 -0.009422 -0.013096 0.047310
10.55482 16.04087 1.03226 -0.021869 0.041230 -0.039330
0.97102 6.40106 3.78473 -0.014189 -0.029474 -0.046341
0.88363 16.04528 16.10540 0.025802 0.028203 0.050503
10.60079 14.13406 2.41792 -0.022340 -0.034437 0.121549
10.60079 8.33366 1.05075 0.030169 -0.034423 -0.060835
0.93346 14.13406 3.78509 -0.068449 -0.030430 -0.155708
0.93346 8.33366 16.08959 0.025319 -0.032486 0.053966
10.60079 10.26713 7.88659 -0.002847 -0.005058 0.018733
10.60079 12.20059 6.51942 -0.010023 -0.005305 -0.009693
0.93346 10.26713 9.25376 0.009800 -0.008949 -0.020462
0.93346 12.20059 5.15225 -0.003319 0.004059 0.024151
10.51763 17.87149 7.94005 0.064756 0.390009 -0.098912
10.65155 4.47318 6.50483 -0.019294 -0.049216 -0.012877
0.85288 17.85672 9.23595 -0.111820 0.403954 0.100135
0.98426 4.47234 5.16438 -0.028148 -0.032630 0.031925
10.63900 6.40112 7.88744 -0.019639 -0.032591 0.032649
10.54968 16.03316 6.49680 -0.021167 0.051505 -0.036603
0.97112 6.40153 9.25110 0.000975 -0.015391 -0.037235
0.88059 16.04223 5.16621 -0.017727 0.022391 0.048534
10.60079 14.13406 7.88659 -0.041953 -0.064625 0.128125
10.60079 8.33366 6.51942 0.027955 -0.026795 -0.060467
0.93346 14.13406 9.25376 -0.056180 -0.033013 -0.101215
0.93346 8.33366 5.15225 0.034373 -0.025978 0.060278
10.60079 10.26713 13.35526 0.009393 -0.005663 0.017027
10.60079 12.20059 11.98809 -0.016401 0.006196 -0.013827
0.93346 10.26713 14.72243 0.012373 -0.003263 -0.013241
0.93346 12.20059 10.62092 -0.005628 -0.009357 0.004314
10.53495 17.90608 13.39789 0.041278 0.303542 -0.076482
10.65421 4.47449 11.97223 -0.020601 -0.078014 -0.000952
0.87334 17.90937 14.68719 -0.135586 0.512954 0.157542
0.98622 4.47448 10.63180 -0.020420 -0.052478 0.026245
10.64157 6.40032 13.35518 -0.012216 -0.011172 0.038320
10.54260 16.03482 11.99221 -0.006942 0.082498 -0.067521
0.97431 6.40136 14.72036 -0.011196 -0.026377 -0.031853
0.86792 16.02101 10.66984 0.026268 0.038102 0.028018
10.60079 14.13406 13.35526 -0.059103 -0.134992 0.231946
10.60079 8.33366 11.98809 0.026875 -0.035426 -0.064013
0.93346 14.13406 14.72243 -0.025425 -0.036671 -0.110219
0.93346 8.33366 10.62092 0.027071 -0.026481 0.051833
2.86693 10.26713 2.41792 0.012430 -0.002985 0.023040
2.86693 12.20059 1.05075 -0.009155 -0.005249 -0.022739
4.80039 10.26713 3.78509 -0.004727 -0.004254 -0.019332
4.80039 12.20059 16.08959 -0.013450 0.006654 0.029856
2.80428 17.89932 2.45869 0.061035 0.344430 -0.085031
2.92314 4.47405 1.03676 -0.026832 -0.060475 -0.010724
4.74415 17.90487 3.75347 -0.144999 0.478798 0.091323
4.85607 4.47414 16.10266 -0.002277 -0.036173 0.020159
2.90448 6.40032 2.41878 -0.009052 -0.013603 0.047687
2.81746 16.04112 1.03291 -0.025868 0.041051 -0.043217
4.83816 6.40114 3.78481 -0.014118 -0.031449 -0.046810
4.74808 16.04358 16.10795 0.031100 0.033988 0.054276
2.86693 14.13406 2.41792 -0.033315 -0.030805 0.127239
2.86693 8.33366 1.05075 0.029739 -0.034780 -0.061766
4.80039 14.13406 3.78509 -0.025000 -0.005739 -0.143580
4.80039 8.33366 16.08959 0.026343 -0.032590 0.053788
2.86693 10.26713 7.88659 -0.002492 -0.012188 -0.002111
2.86693 12.20059 6.51942 -0.011998 -0.033050 0.037021
4.80039 10.26713 9.25376 0.007021 -0.011750 -0.011999
4.80039 12.20059 5.15225 -0.006743 0.004681 0.023708
2.77927 17.77308 7.94587 -0.006149 0.530063 -0.200753
2.91755 4.47297 6.50511 -0.017471 -0.042973 -0.015546
4.69970 17.85370 9.26289 -0.128225 0.419625 0.133627
4.85093 4.47226 5.16453 -0.026476 -0.030435 0.032277
2.90523 6.40095 7.88690 -0.019666 -0.033328 0.032608
2.81940 15.99222 6.47373 -0.004083 0.008823 -0.010607
4.83773 6.40153 9.25118 0.000991 -0.019535 -0.034983
4.76081 16.04166 5.17224 0.023007 0.011487 0.004207
2.86693 14.13406 7.88659 -0.032684 -0.243433 0.141216
2.86693 8.33366 6.51942 0.028258 -0.027936 -0.051430
4.80039 14.13406 9.25376 -0.042212 -0.090251 -0.093212
4.80039 8.33366 5.15225 0.031690 -0.025386 0.060914
2.86693 10.26713 13.35526 0.007715 -0.004545 0.017991
2.86693 12.20059 11.98809 -0.013570 0.004285 -0.015917
4.80039 10.26713 14.72243 0.011386 -0.002246 -0.014164
4.80039 12.20059 10.62092 -0.012263 -0.014048 -0.012178
2.80082 17.90746 13.39514 0.043991 0.325239 -0.079442
2.91979 4.47465 11.97229 -0.017517 -0.072231 -0.005016
4.73897 17.90374 14.68636 -0.123348 0.478939 0.140662
4.85317 4.47426 10.63223 -0.020470 -0.040311 0.030535
2.90780 6.40071 13.35540 -0.013032 -0.015321 0.035830
2.80332 16.03424 11.99027 0.017421 0.088382 -0.077779
4.84147 6.40141 14.72022 -0.011255 -0.026695 -0.031849
4.74270 16.00644 10.67984 0.023183 0.056315 -0.059436
2.86693 14.13406 13.35526 -0.057565 -0.126830 0.234013
2.86693 8.33366 11.98809 0.026389 -0.033543 -0.064722
4.80039 14.13406 14.72243 -0.038118 -0.022336 -0.115282
4.80039 8.33366 10.62092 0.028315 -0.026196 0.047843
6.73386 10.26713 2.41792 0.009614 -0.001445 0.022199
6.73386 12.20059 1.05075 -0.002673 -0.005247 -0.022066
8.66732 10.26713 3.78509 -0.003453 -0.004870 -0.017695
8.66732 12.20059 16.08959 -0.019107 0.008893 0.029545
6.66870 17.89900 2.45398 0.067311 0.344203 -0.084782
6.79049 4.47406 1.03667 -0.030517 -0.061070 -0.009599
8.60924 17.90082 3.74798 -0.142134 0.481400 0.103075
8.72317 4.47394 16.10243 -0.003436 -0.039044 0.019496
6.77153 6.40026 2.41868 -0.010037 -0.013612 0.047827
6.68551 16.03977 1.03058 -0.024527 0.044980 -0.040748
8.70505 6.40098 3.78485 -0.014062 -0.029592 -0.046702
8.61879 16.04350 16.10765 0.029937 0.028711 0.045638
6.73386 14.13406 2.41792 -0.034297 -0.045087 0.117611
6.73386 8.33366 1.05075 0.030484 -0.034240 -0.060749
8.66732 14.13406 3.78509 -0.063321 0.017615 -0.096499
8.66732 8.33366 16.08959 0.026629 -0.032517 0.052617
6.73386 10.26713 7.88659 -0.005197 -0.009886 0.002851
6.73386 12.20059 6.51942 -0.009591 -0.016842 0.023728
8.66732 10.26713 9.25376 0.005070 -0.007327 -0.025162
8.66732 12.20059 5.15225 -0.009512 0.002632 0.017529
6.62079 17.84698 7.96414 0.075032 0.174603 -0.096775
6.78441 4.47286 6.50520 -0.017154 -0.037479 -0.018250
8.58120 17.88012 9.22394 -0.166335 0.731483 0.164615
8.71791 4.47232 5.16457 -0.028302 -0.031041 0.031672
6.77174 6.40098 7.88704 -0.017698 -0.033463 0.032445
6.68178 16.02714 6.51218 -0.024949 -0.036437 -0.020001
8.70446 6.40128 9.25112 0.002757 -0.017249 -0.038006
8.60906 16.04511 5.17724 0.056451 0.013832 0.026845
6.73386 14.13406 7.88659 -0.043338 -0.175307 0.135792
6.73386 8.33366 6.51942 0.028903 -0.027583 -0.053653
8.66732 14.13406 9.25376 -0.038945 -0.019537 -0.109211
8.66732 8.33366 5.15225 0.031188 -0.026592 0.059212
6.73386 10.26713 13.35526 0.010318 -0.006402 0.015651
6.73386 12.20059 11.98809 -0.018989 0.002149 -0.010225
8.66732 10.26713 14.72243 0.011797 -0.001156 -0.011997
8.66732 12.20059 10.62092 -0.005089 0.000421 0.016343
6.66941 17.89228 13.39752 0.044852 0.346914 -0.068906
6.78733 4.47419 11.97198 -0.018843 -0.071972 -0.005909
8.60696 17.90653 14.68985 -0.128703 0.432483 0.138050
8.72049 4.47368 10.63194 -0.022937 -0.048647 0.024650
6.77498 6.40029 13.35507 -0.012570 -0.013813 0.038036
6.68919 16.03042 11.98292 -0.030316 0.078807 -0.081488
8.70824 6.40133 14.72041 -0.010951 -0.026000 -0.032000
8.62047 16.03444 10.65535 -0.010885 0.034928 0.031489
6.73386 14.13406 13.35526 -0.012900 -0.128977 0.215435
6.73386 8.33366 11.98809 0.024749 -0.035161 -0.063552
8.66732 14.13406 14.72243 -0.026570 -0.048503 -0.100978
8.66732 8.33366 10.62092 0.028090 -0.027369 0.053980
6.27370 23.15560 6.95754 -0.152997 0.656251 0.078020
7.75544 25.19811 10.93170 -0.241123 0.379418 -0.392407
10.53527 19.49246 1.83028 -0.024980 -0.082768 0.183129
10.59711 2.99280 1.85825 -0.106378 0.046952 -0.108127
0.84529 19.51889 4.36238 0.568729 -0.735066 0.200621
0.91616 2.99139 15.28856 -0.121937 0.044679 0.119873
10.52820 19.47291 7.33171 0.067187 -0.214588 0.122114
10.59531 2.99066 7.32529 -0.101769 0.043111 -0.114145
0.88884 19.47846 9.80188 0.378436 -0.509081 0.056807
0.91469 2.98816 4.35380 -0.124822 0.033549 0.113286
10.53305 19.48654 12.75046 -0.098342 0.026909 0.211505
10.59397 2.99151 12.79169 -0.101328 0.058969 -0.122831
0.84650 19.51295 15.31030 0.506888 -0.698810 0.163002
0.91692 2.99016 9.81964 -0.119413 0.038952 0.116556
2.80285 19.49636 1.83824 -0.015278 -0.082304 0.183547
2.86347 2.99270 1.85779 -0.107357 0.045271 -0.107623
4.70781 19.52227 4.34017 0.489946 -0.619028 0.160337
4.78412 2.99162 15.28831 -0.120720 0.039842 0.117098
2.66947 19.32737 7.23657 0.190456 -0.223141 0.142807
2.86226 2.99089 7.32567 -0.104804 0.042862 -0.110236
4.62309 19.40701 9.96747 -0.148806 0.176530 -0.551643
4.78154 2.98785 4.35440 -0.126162 0.030827 0.111987
2.79796 19.49773 12.76883 -0.029567 -0.046569 0.194193
2.86036 2.99194 12.79209 -0.107304 0.056187 -0.120523
4.71821 19.50984 15.30003 0.500346 -0.653423 0.158552
4.78550 2.98886 9.82256 -0.120451 0.026243 0.111658
6.66052 19.49304 1.83028 0.001438 -0.092627 0.172723
6.73028 2.99268 1.85778 -0.105984 0.044545 -0.107795
8.58706 19.51382 4.34320 0.516268 -0.631312 0.141181
8.65026 2.99152 15.28793 -0.120115 0.041568 0.117668
6.65490 19.34226 7.21082 -0.973882 1.316885 0.463468
6.73033 2.99075 7.32578 -0.103245 0.038668 -0.108717
8.55357 19.51536 9.79867 1.033187 -1.390998 0.626096
8.64813 2.98770 4.35482 -0.123840 0.031770 0.113334
6.65849 19.48050 12.76672 0.024985 -0.074704 0.165298
6.72775 2.99018 12.78916 -0.102576 0.049675 -0.119514
8.57459 19.50014 15.32317 0.272851 -0.397958 -0.004495
8.65181 2.98806 9.82139 -0.107716 0.030610 0.118187
9.16833 26.03598 10.85641 -0.071184 -0.177472 0.503253
8.03396 24.17689 12.15061 -0.033934 -0.733798 0.622753
6.35162 25.97575 11.40809 0.018023 -0.234638 0.132811
6.33514 23.83799 5.43595 0.330752 0.102358 0.248324
4.95536 22.20827 7.21872 0.044209 -0.316592 -0.198172
7.56363 22.17931 7.03566 0.513548 -0.236398 0.103659
9.90065 20.05811 2.32561 0.092938 -0.291465 -0.323939
11.39426 2.44469 1.75198 0.091120 0.075917 0.174374
0.24446 20.06477 3.83891 -0.467297 0.185899 -0.145913
1.73187 2.46343 15.32900 0.121240 0.070845 -0.187294
9.88683 20.01888 7.83395 -0.025551 -0.185999 -0.205315
11.39716 2.44866 7.22157 0.084958 0.081837 0.177570
0.25481 20.03949 9.32473 -0.287982 -0.004786 0.033718
1.73405 2.46556 4.38907 0.123176 0.072484 -0.190003
9.91689 20.07295 13.24931 0.167531 -0.345819 -0.398202
11.39498 2.44716 12.69401 0.085353 0.083408 0.177900
0.25248 20.07583 14.79382 -0.390939 0.144847 -0.064629
1.73427 2.46465 9.86180 0.117604 0.077600 -0.186474
2.15777 20.05662 2.32537 0.085553 -0.282225 -0.325504
3.66127 2.44543 1.75246 0.092604 0.075965 0.174686
4.10198 20.05267 3.80103 -0.375831 0.100425 -0.088020
5.60001 2.46398 15.33020 0.120519 0.070770 -0.186957
2.11901 19.86648 7.84199 -0.094986 -0.019996 -0.218760
3.66343 2.44846 7.21991 0.086953 0.077906 0.176066
4.19133 20.06444 9.35914 0.284801 -0.619150 0.626271
5.60149 2.46610 4.38803 0.124169 0.072778 -0.190510
2.16702 20.06599 13.26534 0.088211 -0.282800 -0.323360
3.66208 2.44883 12.69490 0.091466 0.080829 0.178050
4.11324 20.06739 14.78966 -0.389243 0.121449 -0.059609
5.60621 2.46824 9.86003 0.119339 0.077715 -0.188978
6.03266 20.05621 2.33563 0.069484 -0.265074 -0.307777
7.52784 2.44497 1.75236 0.091099 0.076571 0.174548
7.97076 20.05655 3.83054 -0.409402 0.112239 -0.075859
9.46563 2.46295 15.32930 0.118762 0.071934 -0.187239
6.03311 20.07229 7.55904 1.027628 -1.287282 -0.862588
7.53222 2.44950 7.21870 0.084138 0.078292 0.177820
7.98760 20.05219 9.25324 -0.912111 0.672092 -0.637764
9.46802 2.46575 4.38829 0.122210 0.073573 -0.190639
6.03491 20.04620 13.27358 0.063052 -0.252471 -0.305156
7.53203 2.44989 12.69628 0.087373 0.083414 0.179652
7.98177 20.07230 14.80113 -0.159224 -0.077469 0.126459
9.47115 2.46499 9.86265 0.107555 0.084162 -0.186479
10.63134 27.32378 10.35721 -0.169391 0.120999 -0.050841
9.79189 26.67674 8.95701 -0.179497 -0.294736 -0.251506
8.93808 29.10226 9.40578 0.171011 -0.333974 0.186861
8.46382 28.52429 11.04891 0.168877 0.063423 -0.136736
7.67627 27.87614 9.60808 0.101490 0.059893 -0.162131
6.47221 28.00590 11.23016 -0.072114 -0.050116 -0.081725
5.77859 27.17005 9.81813 -0.049497 0.018933 0.142277
4.26403 28.59915 10.94866 -0.211798 0.325909 -0.040304
4.33444 27.72630 12.50452 0.138365 0.003651 -0.045430
3.58208 26.95338 11.08026 0.366426 0.184483 0.077847
7.56641 22.47681 13.13813 -0.182163 -0.043162 0.027061
6.43568 23.83635 13.43348 0.096037 0.012696 -0.017466
5.21244 22.23126 12.10726 0.029677 -0.088949 0.021663
6.50981 22.04986 10.90677 0.001587 -0.015782 0.091431
5.57192 23.57182 11.02471 0.037983 -0.038660 0.146518
9.55962 21.85724 6.85813 0.063019 0.046153 -0.122661
8.69944 22.00105 5.32029 -0.008448 0.000502 -0.030487
10.05633 23.99363 5.52092 0.014762 -0.070273 0.084382
9.55963 24.30648 7.20345 0.039493 -0.083142 -0.132173
8.41846 24.56706 5.84926 0.077493 -0.161116 0.028822
3.13376 21.63420 7.89166 0.038998 0.055558 -0.078027
3.49207 23.31693 8.24163 0.164114 0.250796 0.004717
1.75854 23.03616 6.35290 0.005928 -0.127537 0.154287
3.00047 22.14818 5.41386 -0.157007 0.062372 0.211065
3.20055 23.88095 5.77038 -0.114562 -0.076466 0.171278
4.73887 23.00089 4.45608 0.057664 0.150768 -0.013507
4.61389 24.75502 4.77676 0.089210 -0.142006 -0.018613
4.73065 24.28478 2.49006 0.141768 0.061191 -0.139201
6.34030 23.51466 2.51533 -0.097539 0.015113 0.282493
6.17969 25.25441 2.89444 -0.099886 -0.195115 0.125755
6.20083 25.40245 8.08559 0.007265 -0.117666 -0.030873
5.48773 24.11265 9.05167 0.161452 0.138840 -0.294944
8.52314 24.55577 8.71161 -0.184282 0.105842 0.195328
7.84316 23.22863 9.59319 -0.114085 0.256020 -0.147667
6.36478 24.35534 8.40586 -0.128946 0.456408 0.598791
7.63537 24.28508 9.31409 -0.161308 -0.470639 -0.913087
9.62962 27.03173 9.98346 0.017213 1.116085 0.298945
8.64089 28.21456 10.00497 0.451474 0.096607 -0.283295
5.80304 27.17947 10.93097 -0.255878 1.027343 -0.309895
4.40943 27.62264 11.41093 -0.030891 -1.172292 0.032003
7.01232 23.30081 12.65676 -0.040679 -0.066865 -0.054264
6.03723 22.75683 11.60236 0.054594 -0.026374 0.237592
8.78566 22.43354 6.32809 0.253011 0.231188 -0.067697
9.21731 23.91301 6.23318 0.118794 -0.225902 -0.013023
3.59263 22.54222 7.46613 -0.532151 -0.214339 -0.327211
2.83988 22.92652 6.18163 0.155970 -0.055958 0.174690
5.31552 23.94520 4.47775 -0.817534 0.087044 -0.844531
5.69968 24.26387 3.01718 0.317933 0.069962 0.355031
-----------------------------------------------------------------------------------
total drift: -0.188210 -0.311481 0.019280
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1489.1199503423 eV
energy without entropy= -1489.1338632902 energy(sigma->0) = -1489.12458799
d Force = 0.1219000E+00[ 0.718E-02, 0.237E+00] d Energy = 0.1212598E+00 0.640E-03
d Force =-0.1469205E+03[-0.147E+03,-0.146E+03] d Ewald =-0.1469218E+03 0.129E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 1) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) :-0.2125324E+00 (-0.8863797E+01)
number of electron 962.0000012 magnetization
augmentation part -3.1314766 magnetization
free energy = -0.148933247614E+04 energy without entropy= -0.148934673582E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 2) ---------------------------------------
eigenvalue-minimisations : 2896
total energy-change (2. order) :-0.2568763E+00 (-0.2933073E+00)
number of electron 962.0000016 magnetization
augmentation part -3.1692936 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8832
0.8832
free energy = -0.148958935241E+04 energy without entropy= -0.148960368225E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 3) ---------------------------------------
eigenvalue-minimisations : 3104
total energy-change (2. order) : 0.1742840E-01 (-0.7015141E-02)
number of electron 962.0000016 magnetization
augmentation part -3.1622214 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4848
1.0613 1.9084
free energy = -0.148957192401E+04 energy without entropy= -0.148958625839E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 4) ---------------------------------------
eigenvalue-minimisations : 2968
total energy-change (2. order) : 0.3133433E-02 (-0.8123468E-02)
number of electron 962.0000016 magnetization
augmentation part -3.1887950 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2597
2.0422 0.9847 0.7523
free energy = -0.148956879057E+04 energy without entropy= -0.148958311717E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 5) ---------------------------------------
eigenvalue-minimisations : 3112
total energy-change (2. order) :-0.5160362E-03 (-0.2138631E-02)
number of electron 962.0000016 magnetization
augmentation part -3.1752904 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2698
2.2185 1.0112 1.0112 0.8381
free energy = -0.148956930661E+04 energy without entropy= -0.148958363137E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 6) ---------------------------------------
eigenvalue-minimisations : 2912
total energy-change (2. order) : 0.1908120E-06 (-0.8931068E-03)
number of electron 962.0000016 magnetization
augmentation part -3.1634476 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2166
2.2704 1.0138 1.0138 0.8924 0.8924
free energy = -0.148956930642E+04 energy without entropy= -0.148958362712E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 7) ---------------------------------------
eigenvalue-minimisations : 2872
total energy-change (2. order) : 0.2587429E-04 (-0.7158327E-04)
number of electron 962.0000016 magnetization
augmentation part -3.1655371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2945
2.4181 1.3365 1.3365 0.8189 0.9287 0.9287
free energy = -0.148956928055E+04 energy without entropy= -0.148958360071E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 8) ---------------------------------------
eigenvalue-minimisations : 2888
total energy-change (2. order) :-0.3840432E-05 (-0.3504798E-04)
number of electron 962.0000016 magnetization
augmentation part -3.1657571 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2591
2.4996 1.4047 1.4047 0.8982 0.8982 0.8541 0.8541
free energy = -0.148956928439E+04 energy without entropy= -0.148958360394E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 9) ---------------------------------------
eigenvalue-minimisations : 2712
total energy-change (2. order) :-0.1777944E-04 (-0.5666085E-05)
number of electron 962.0000016 magnetization
augmentation part -3.1659755 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2437
2.5528 1.7341 1.1515 0.8322 0.9745 0.9745 0.8650 0.8650
free energy = -0.148956930217E+04 energy without entropy= -0.148958362167E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 10) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) :-0.1282406E-04 (-0.2805341E-05)
number of electron 962.0000016 magnetization
augmentation part -3.1668230 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2309
2.6069 1.8255 0.9418 0.9418 0.9600 0.9600 1.1336 0.8750 0.8332
free energy = -0.148956931499E+04 energy without entropy= -0.148958363452E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 11) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.1593764E-04 (-0.1684363E-05)
number of electron 962.0000016 magnetization
augmentation part -3.1666023 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2884
2.6719 2.2538 1.2740 1.2740 0.9250 0.8736 0.9276 0.9276 0.8782 0.8782
free energy = -0.148956933093E+04 energy without entropy= -0.148958365028E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 12) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2375867E-04 (-0.7589517E-06)
number of electron 962.0000016 magnetization
augmentation part -3.1665069 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3660
3.1501 2.5375 1.4501 1.4501 0.9571 0.9571 0.9347 0.9347 0.9175 0.9175
0.8198
free energy = -0.148956935469E+04 energy without entropy= -0.148958367376E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 13) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2094583E-04 (-0.9222579E-06)
number of electron 962.0000016 magnetization
augmentation part -3.1664713 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3234
3.2575 2.5608 1.4619 1.4619 0.9983 0.9983 0.8489 0.8489 0.8815 0.8815
0.8410 0.8410
free energy = -0.148956937563E+04 energy without entropy= -0.148958369445E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 14) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.8837626E-05 (-0.8252599E-06)
number of electron 962.0000016 magnetization
augmentation part -3.1664713 magnetization
free energy = -0.148956938447E+04 energy without entropy= -0.148958370320E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
1 -87.4843 2 -87.4828 3 -87.4870 4 -87.4840 5 -87.5263
6 -87.6685 7 -87.5459 8 -87.6648 9 -87.3966 10 -87.3603
11 -87.3944 12 -87.3693 13 -87.4827 14 -87.4884 15 -87.4845
16 -87.4884 17 -87.4830 18 -87.4861 19 -87.4803 20 -87.4890
21 -87.4948 22 -87.6733 23 -87.4721 24 -87.6691 25 -87.3981
26 -87.3522 27 -87.3941 28 -87.3755 29 -87.4828 30 -87.4863
31 -87.4919 32 -87.4869 33 -87.4875 34 -87.4887 35 -87.4868
36 -87.4856 37 -87.5256 38 -87.6705 39 -87.5320 40 -87.6681
41 -87.3975 42 -87.3348 43 -87.3942 44 -87.3276 45 -87.4650
46 -87.4880 47 -87.4782 48 -87.4862 49 -87.4868 50 -87.4879
51 -87.4864 52 -87.4857 53 -87.5366 54 -87.6691 55 -87.5436
56 -87.6654 57 -87.3974 58 -87.3652 59 -87.3942 60 -87.3678
61 -87.4873 62 -87.4894 63 -87.4849 64 -87.4886 65 -87.4714
66 -87.4694 67 -87.4751 68 -87.4888 69 -87.3753 70 -87.6709
71 -87.4411 72 -87.6691 73 -87.3947 74 -87.2941 75 -87.3927
76 -87.3693 77 -87.4577 78 -87.4802 79 -87.4750 80 -87.4860
81 -87.4871 82 -87.4875 83 -87.4867 84 -87.4761 85 -87.5278
86 -87.6710 87 -87.5297 88 -87.6677 89 -87.3974 90 -87.3479
91 -87.3945 92 -87.3235 93 -87.4659 94 -87.4876 95 -87.4833
96 -87.4838 97 -87.4846 98 -87.4810 99 -87.4857 100 -87.4773
101 -87.5246 102 -87.6689 103 -87.5325 104 -87.6649 105 -87.3969
106 -87.3627 107 -87.3941 108 -87.3643 109 -87.4795 110 -87.4887
111 -87.4906 112 -87.4877 113 -87.4749 114 -87.4743 115 -87.4832
116 -87.4880 117 -87.3830 118 -87.6720 119 -87.4923 120 -87.6692
121 -87.3958 122 -87.2911 123 -87.3955 124 -87.3742 125 -87.4530
126 -87.4821 127 -87.4910 128 -87.4864 129 -87.4861 130 -87.4873
131 -87.4844 132 -87.4876 133 -87.5122 134 -87.6705 135 -87.5199
136 -87.6695 137 -87.3971 138 -87.3428 139 -87.3935 140 -87.3570
141 -87.4672 142 -87.4872 143 -87.4722 144 -87.4880 145 -88.2005
146 -87.9559 147 -74.5130 148 -74.5952 149 -74.5099 150 -74.5915
151 -74.4938 152 -74.6028 153 -74.5126 154 -74.5984 155 -74.5180
156 -74.5943 157 -74.4959 158 -74.6018 159 -74.5414 160 -74.5961
161 -74.5026 162 -74.5936 163 -74.3716 164 -74.6006 165 -74.4199
166 -74.5992 167 -74.5060 168 -74.5963 169 -74.5022 170 -74.6038
171 -74.5166 172 -74.5961 173 -74.5049 174 -74.5925 175 -74.2816
176 -74.6036 177 -74.4455 178 -74.5992 179 -74.5021 180 -74.5966
181 -74.4879 182 -74.6046 183 -74.5597 184 -74.2457 185 -74.6360
186 -74.7409 187 -74.8389 188 -74.4767 189 -38.6436 190 -38.8171
191 -38.6890 192 -38.7913 193 -38.6363 194 -38.8254 195 -38.6464
196 -38.7993 197 -38.6513 198 -38.8115 199 -38.6693 200 -38.8047
201 -38.6805 202 -38.8179 203 -38.6850 204 -38.7940 205 -38.5641
206 -38.8241 207 -38.5498 208 -38.7991 209 -38.6500 210 -38.8128
211 -38.6694 212 -38.8045 213 -38.6577 214 -38.8175 215 -38.6839
216 -38.7922 217 -38.0948 218 -38.8269 219 -38.6034 220 -38.7993
221 -38.6598 222 -38.8126 223 -38.6447 224 -38.8077 225 -36.0439
226 -36.1917 227 -36.1765 228 -36.0382 229 -36.2087 230 -36.1202
231 -36.1184 232 -36.2557 233 -35.9120 234 -35.8854 235 -35.8298
236 -35.7147 237 -35.8635 238 -35.6574 239 -35.8338 240 -35.9671
241 -35.7957 242 -36.0389 243 -35.9586 244 -35.8389 245 -36.3050
246 -36.3392 247 -36.1789 248 -35.9098 249 -36.0993 250 -36.1528
251 -36.1454 252 -36.2047 253 -35.9364 254 -35.9532 255 -35.9913
256 -35.9467 257 -35.8404 258 -35.7268 259 -52.5132 260 -52.3227
261 -54.1029 262 -52.8007 263 -54.0444 264 -52.7281 265 -53.7546
266 -52.4182 267 -53.8597 268 -52.5746 269 -54.2219 270 -52.7452
271 -54.1133 272 -52.7609
E-fermi : 1.7795 XC(G=0): -6.6932 alpha+bet : -7.1565
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -19.3608 2.00000
4 -19.2859 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 441.19772 441.19772 441.19772
Ewald 39313.21615-48846.74542 35819.69016 -682.58655 517.28776 -43.64932
Hartree 50692.88742-36673.75918 48210.72148 274.98534 754.45275 57.55561
E(xc) -3549.13881 -3544.97498 -3553.13510 -4.95020 -0.83355 -0.53081
Local ************ 73848.89159-96235.25531 53.90261 -1313.55516 -41.29390
n-local 4330.11157 4354.49344 4285.82684 -15.72960 -5.05744 -2.83092
augment -567.10860 -572.61893 -540.16777 22.61443 2.45551 1.71228
Kinetic 11246.01912 10950.86988 11569.95011 360.47810 41.43735 28.05856
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.6839422 -42.6458702 -1.1718782 8.7141303 -3.8127849 -0.9784902
in kB 0.4652724 -11.7830324 -0.3237894 2.4077098 -1.0534705 -0.2703564
external PRESSURE = -3.8805164 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5798.70
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length of vectors
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-----------------------------------------------------------------------------------------------
-.885E+02 -.534E+02 0.764E+02 -.355E-13 -.790E-11 -.171E-12 0.883E+02 0.531E+02 -.764E+02 -.890E-02 0.586E-01 0.256E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.60079 10.26713 2.41792 0.011495 -0.001612 0.019227
10.60079 12.20059 1.05075 -0.015400 -0.010695 -0.016610
0.93346 10.26713 3.78509 -0.005966 -0.003983 -0.016476
0.93346 12.20059 16.08959 -0.023138 0.010150 0.027498
10.53409 17.89795 2.45676 0.079812 0.075777 -0.059547
10.65662 4.47963 1.03415 -0.023492 -0.145457 0.086552
0.87167 17.90907 3.75460 -0.114486 0.139763 0.074300
0.98852 4.47968 16.10560 -0.002520 -0.124769 -0.082236
10.63942 6.39995 2.42218 -0.008787 0.009865 -0.013617
10.55261 16.03629 1.02713 -0.021864 0.068598 0.096305
0.97199 6.40049 3.78182 -0.014621 0.002543 0.015565
0.88090 16.03961 16.11270 0.039421 0.086510 -0.102136
10.60079 14.13406 2.41792 -0.023698 -0.043704 0.122344
10.60079 8.33366 1.05075 0.031136 -0.042705 -0.047506
0.93346 14.13406 3.78509 -0.072321 -0.037225 -0.150920
0.93346 8.33366 16.08959 0.026393 -0.041806 0.041088
10.60079 10.26713 7.88659 -0.002475 -0.005168 0.015442
10.60079 12.20059 6.51942 -0.010265 -0.007704 -0.004594
0.93346 10.26713 9.25376 0.010285 -0.009104 -0.016350
0.93346 12.20059 5.15225 -0.003792 0.001646 0.018385
10.51094 17.86932 7.94102 0.073621 0.075493 -0.053810
10.65045 4.47879 6.50189 -0.012495 -0.131018 0.089262
0.84801 17.85357 9.23548 -0.103843 0.064658 0.083667
0.98309 4.47813 5.16735 -0.016009 -0.121245 -0.071129
10.64019 6.40032 7.89051 -0.026738 0.000671 -0.031758
10.54619 16.02887 6.49148 -0.004635 0.079817 0.103523
0.97214 6.40141 9.24803 -0.000806 0.007351 0.024286
0.87750 16.03691 5.17318 -0.019387 0.076606 -0.111627
10.60079 14.13406 7.88659 -0.045146 -0.070602 0.126008
10.60079 8.33366 6.51942 0.029113 -0.036652 -0.047043
0.93346 14.13406 9.25376 -0.058938 -0.041568 -0.094059
0.93346 8.33366 5.15225 0.035305 -0.034198 0.047878
10.60079 10.26713 13.35526 0.009702 -0.005440 0.013910
10.60079 12.20059 11.98809 -0.016815 0.004731 -0.009892
0.93346 10.26713 14.72243 0.012803 -0.003401 -0.009634
0.93346 12.20059 10.62092 -0.006021 -0.012615 -0.002512
10.52834 17.90486 13.39858 0.062586 0.059339 -0.050614
10.65329 4.47973 11.96956 -0.012081 -0.143751 0.088704
0.86714 17.91025 14.68868 -0.102569 0.137740 0.107426
0.98538 4.47987 10.63454 -0.017233 -0.125005 -0.063983
10.64264 6.39989 13.35863 -0.012014 0.011282 -0.030625
10.53918 16.03222 11.98630 0.002262 0.092089 0.078949
0.97531 6.40078 14.71725 -0.013215 0.003252 0.034194
0.86512 16.01505 10.67747 0.034261 0.084890 -0.138084
10.60079 14.13406 13.35526 -0.063824 -0.130207 0.223619
10.60079 8.33366 11.98809 0.028096 -0.044881 -0.050649
0.93346 14.13406 14.72243 -0.027634 -0.043899 -0.105802
0.93346 8.33366 10.62092 0.028006 -0.033049 0.039688
2.86693 10.26713 2.41792 0.012515 -0.002496 0.019889
2.86693 12.20059 1.05075 -0.008907 -0.007458 -0.018491
4.80039 10.26713 3.78509 -0.004208 -0.004419 -0.016055
4.80039 12.20059 16.08959 -0.014175 0.004244 0.024067
2.79783 17.89753 2.45905 0.081714 0.083372 -0.061116
2.92260 4.47975 1.03408 -0.020880 -0.144808 0.085668
4.73815 17.90394 3.75363 -0.109668 0.149025 0.062552
4.85562 4.47988 16.10558 -0.002652 -0.123641 -0.080823
2.90564 6.40005 2.42232 -0.008666 0.009353 -0.013132
2.81489 16.03653 1.02773 -0.020472 0.074109 0.094071
4.83914 6.40057 3.78192 -0.013550 0.000636 0.015895
4.74534 16.03791 16.11539 0.047677 0.089977 -0.102554
2.86693 14.13406 2.41792 -0.036269 -0.039202 0.128520
2.86693 8.33366 1.05075 0.030875 -0.043066 -0.048402
4.80039 14.13406 3.78509 -0.025283 -0.011704 -0.139059
4.80039 8.33366 16.08959 0.027318 -0.041833 0.040684
2.86693 10.26713 7.88659 -0.002127 -0.012518 -0.005918
2.86693 12.20059 6.51942 -0.012762 -0.036252 0.043256
4.80039 10.26713 9.25376 0.007250 -0.011631 -0.008651
4.80039 12.20059 5.15225 -0.007464 0.002439 0.018533
2.77139 17.77368 7.94414 0.056624 0.148847 -0.147716
2.91648 4.47868 6.50208 -0.011097 -0.128346 0.089002
4.69252 17.85522 9.26208 -0.100569 0.059150 0.058941
4.84982 4.47807 5.16751 -0.015204 -0.120701 -0.071854
2.90634 6.40015 7.89003 -0.024098 0.001177 -0.033331
2.81733 15.98695 6.46588 -0.003344 0.058561 0.165543
4.83872 6.40137 9.24818 -0.000670 0.004270 0.025032
4.75920 16.03664 5.17925 0.017465 0.051970 -0.159826
2.86693 14.13406 7.88659 -0.034146 -0.244191 0.134099
2.86693 8.33366 6.51942 0.029356 -0.038125 -0.037421
4.80039 14.13406 9.25376 -0.044960 -0.095612 -0.087947
4.80039 8.33366 5.15225 0.032530 -0.033539 0.048759
2.86693 10.26713 13.35526 0.008297 -0.004300 0.014851
2.86693 12.20059 11.98809 -0.014274 0.002753 -0.011865
4.80039 10.26713 14.72243 0.011864 -0.002347 -0.010229
4.80039 12.20059 10.62092 -0.012375 -0.016310 -0.017217
2.79436 17.90634 13.39539 0.066096 0.060991 -0.048279
2.91884 4.47995 11.96948 -0.008573 -0.141723 0.088917
4.73304 17.90372 14.68743 -0.094484 0.125010 0.096470
4.85242 4.47980 10.63504 -0.017452 -0.119429 -0.061624
2.90883 6.40022 13.35882 -0.015259 0.009399 -0.032750
2.80071 16.03136 11.98427 0.034249 0.102611 0.066239
4.84245 6.40084 14.71711 -0.012905 0.003036 0.033970
4.74042 16.00232 10.68532 0.019268 0.108436 -0.211555
2.86693 14.13406 13.35526 -0.057812 -0.122569 0.226702
2.86693 8.33366 11.98809 0.027390 -0.043113 -0.051144
4.80039 14.13406 14.72243 -0.040201 -0.031940 -0.108863
4.80039 8.33366 10.62092 0.029362 -0.032664 0.036218
6.73386 10.26713 2.41792 0.010082 -0.000876 0.018930
6.73386 12.20059 1.05075 -0.002940 -0.007460 -0.017890
8.66732 10.26713 3.78509 -0.003117 -0.005076 -0.014316
8.66732 12.20059 16.08959 -0.019925 0.006049 0.024123
6.66227 17.89723 2.45418 0.098107 0.077890 -0.059104
6.78995 4.47976 1.03402 -0.022593 -0.146066 0.086538
8.60326 17.90052 3.74839 -0.111046 0.133317 0.067310
8.72271 4.47962 16.10531 -0.003150 -0.125619 -0.081425
6.77266 6.40001 2.42222 -0.009257 0.009228 -0.012934
6.68318 16.03507 1.02534 -0.017209 0.078755 0.095658
8.70604 6.40042 3.78193 -0.013588 0.002405 0.016103
8.61643 16.03794 16.11496 0.040371 0.083409 -0.101027
6.73386 14.13406 2.41792 -0.036545 -0.055144 0.118218
6.73386 8.33366 1.05075 0.031496 -0.042490 -0.047421
8.66732 14.13406 3.78509 -0.066587 0.009697 -0.091121
8.66732 8.33366 16.08959 0.027732 -0.041626 0.039884
6.73386 10.26713 7.88659 -0.004687 -0.009765 0.000501
6.73386 12.20059 6.51942 -0.009981 -0.019187 0.026821
8.66732 10.26713 9.25376 0.005698 -0.007457 -0.020934
8.66732 12.20059 5.15225 -0.009763 0.000221 0.012177
6.61184 17.84905 7.95951 0.094410 -0.033998 -0.065389
6.78338 4.47864 6.50215 -0.010704 -0.124120 0.086523
8.57161 17.88369 9.22369 -0.108893 0.236888 0.094277
8.71679 4.47814 5.16750 -0.016522 -0.120673 -0.071596
6.77286 6.40023 7.89015 -0.023942 -0.000188 -0.031451
6.67884 16.02146 6.50641 -0.011877 0.014790 0.127644
8.70553 6.40119 9.24805 0.000612 0.005417 0.022423
8.60598 16.03986 5.18422 0.068620 0.065899 -0.136044
6.73386 14.13406 7.88659 -0.046023 -0.187929 0.141688
6.73386 8.33366 6.51942 0.029866 -0.037140 -0.040693
8.66732 14.13406 9.25376 -0.040366 -0.025646 -0.099970
8.66732 8.33366 5.15225 0.032350 -0.034802 0.047029
6.73386 10.26713 13.35526 0.010647 -0.006135 0.012353
6.73386 12.20059 11.98809 -0.019237 0.000114 -0.005624
8.66732 10.26713 14.72243 0.012139 -0.001077 -0.008520
8.66732 12.20059 10.62092 -0.006322 -0.002474 0.009439
6.66314 17.89142 13.39807 0.071823 0.066684 -0.038749
6.78652 4.47951 11.96925 -0.012782 -0.139307 0.087961
8.60077 17.90667 14.69134 -0.107826 0.102709 0.099321
8.71970 4.47912 10.63460 -0.017824 -0.123769 -0.064130
6.77607 6.39988 13.35852 -0.012505 0.008536 -0.030736
6.68605 16.02707 11.97741 -0.017632 0.107018 0.062857
8.70926 6.40077 14.71732 -0.012956 0.003607 0.033820
8.61687 16.02947 10.66211 -0.010184 0.104809 -0.150570
6.73386 14.13406 13.35526 -0.017891 -0.128471 0.211006
6.73386 8.33366 11.98809 0.025945 -0.044547 -0.050098
8.66732 14.13406 14.72243 -0.028221 -0.056447 -0.096144
8.66732 8.33366 10.62092 0.028972 -0.033880 0.042035
6.27461 23.16862 6.94533 -0.036226 0.552332 0.250395
7.74395 25.21073 10.93670 -0.204517 -0.020304 -0.462518
10.54260 19.47636 1.82131 -0.061628 0.153785 0.125618
10.59619 3.00050 1.86477 -0.225826 0.163838 -0.133361
0.86141 19.49963 4.37231 0.065983 -0.009657 -0.095692
0.91489 2.99850 15.28266 -0.191236 0.129757 0.160090
10.53554 19.45440 7.32456 -0.041850 0.128685 0.105776
10.59429 2.99812 7.33164 -0.225470 0.163528 -0.140168
0.90559 19.45797 9.80873 0.019269 0.061205 -0.103843
0.91338 2.99509 4.34811 -0.198833 0.123845 0.155033
10.53911 19.47076 12.74029 -0.077605 0.198737 0.115574
10.59275 2.99903 12.79798 -0.218180 0.164467 -0.146765
0.86212 19.49355 15.32149 0.052754 0.005543 -0.083477
0.91570 2.99739 9.81382 -0.192239 0.117842 0.150623
2.81067 19.48082 1.82994 -0.052203 0.141745 0.131951
2.86253 3.00039 1.86429 -0.223846 0.160333 -0.134102
4.72300 19.50424 4.34889 0.071327 -0.015726 -0.091482
4.78293 2.99868 15.28236 -0.192950 0.129417 0.158380
2.67359 19.30804 7.22549 0.055720 0.183788 0.122157
2.86126 2.99842 7.33213 -0.222343 0.160201 -0.138299
4.62851 19.38699 9.97744 -0.099942 0.388413 -0.309807
4.78015 2.99474 4.34867 -0.197644 0.121303 0.155080
2.80499 19.48237 12.76077 -0.055689 0.183603 0.128618
2.85902 2.99949 12.79847 -0.210950 0.154592 -0.147262
4.73417 19.49077 15.31043 0.051297 0.018219 -0.080004
4.78431 2.99597 9.81676 -0.187217 0.104258 0.148383
6.66771 19.47720 1.82140 -0.042352 0.139001 0.124841
6.72935 3.00033 1.86429 -0.225417 0.162357 -0.134052
8.60360 19.49555 4.35136 0.070420 0.018366 -0.100093
8.64904 2.99859 15.28195 -0.195454 0.133211 0.158432
6.65347 19.33068 7.19394 -0.616152 1.084815 0.194807
6.72939 2.99828 7.33223 -0.223285 0.158890 -0.136465
8.57209 19.49068 9.81051 0.119582 -0.147945 -0.061240
8.64678 2.99456 4.34918 -0.200182 0.124653 0.155690
6.66614 19.46455 12.75795 -0.011091 0.161831 0.101929
6.72651 2.99752 12.79544 -0.215548 0.156426 -0.145557
8.58773 19.48273 15.33363 0.012679 0.089619 -0.103245
8.65081 2.99512 9.81570 -0.194453 0.117155 0.151774
9.15952 26.03751 10.86297 0.002341 0.070592 0.472491
8.02756 24.17082 12.15086 0.018352 -0.453204 0.364465
6.33869 25.98314 11.40827 0.084312 -0.233527 0.168661
6.33620 23.85101 5.42505 0.243878 0.058158 0.194738
4.95575 22.21857 7.20987 0.066256 -0.319465 -0.254858
7.57136 22.18527 7.03678 0.277257 -0.052207 0.077933
9.90256 20.05019 2.29925 0.100889 -0.280329 -0.333893
11.39146 2.45219 1.77150 0.203004 0.017325 0.152291
0.24253 20.06346 3.86202 -0.010526 -0.210851 0.247122
1.72994 2.47138 15.30908 0.185915 0.049036 -0.176958
9.88709 20.01006 7.81100 0.062419 -0.232731 -0.279892
11.39449 2.45638 7.24122 0.200779 0.022838 0.155094
0.25605 20.03331 9.34998 0.031922 -0.265784 0.273795
1.73215 2.47368 4.36889 0.190930 0.050322 -0.179828
9.92039 20.06581 13.22102 0.123887 -0.289015 -0.367873
11.39224 2.45501 12.71377 0.195396 0.026786 0.157917
0.25218 20.07495 14.81932 0.018552 -0.226077 0.287871
1.73243 2.47285 9.84199 0.184841 0.054164 -0.176547
2.15919 20.04878 2.29859 0.095512 -0.272531 -0.335711
3.65857 2.45296 1.77201 0.201446 0.019551 0.153122
4.10096 20.05028 3.82244 -0.002488 -0.208938 0.240277
5.59813 2.47191 15.31033 0.187690 0.047577 -0.176256
2.11564 19.86077 7.81629 0.000886 -0.097021 -0.319718
3.66079 2.45598 7.23944 0.196503 0.022731 0.154041
4.20165 20.05864 9.39002 0.204500 -0.491248 0.509438
5.59963 2.47429 4.36778 0.189598 0.051778 -0.180661
2.16866 20.05910 13.23897 0.089831 -0.267128 -0.327724
3.65957 2.45663 12.71470 0.188339 0.033361 0.159431
4.11267 20.06543 14.81462 0.014696 -0.231295 0.276233
5.60464 2.47656 9.84007 0.180548 0.058404 -0.179603
6.03443 20.04887 2.30995 0.084699 -0.261981 -0.323062
7.52507 2.45251 1.77189 0.202948 0.017987 0.152611
7.96910 20.05385 3.85410 -0.008585 -0.219581 0.255225
9.46361 2.47090 15.30938 0.189773 0.046058 -0.176376
6.04470 20.06084 7.51505 0.669311 -0.877398 -0.639942
7.52961 2.45706 7.23822 0.196683 0.021682 0.154913
7.98269 20.05533 9.26944 -0.055157 -0.107640 0.181778
9.46610 2.47396 4.36806 0.192245 0.049849 -0.180722
6.03740 20.03911 13.24746 0.073898 -0.240481 -0.318920
7.52954 2.45784 12.71621 0.193799 0.030102 0.160813
7.98339 20.06954 14.82794 0.062207 -0.272780 0.317291
9.46932 2.47340 9.84294 0.189068 0.052277 -0.176038
10.62873 27.32352 10.36645 -0.108949 0.106696 -0.047396
9.79241 26.65421 8.96665 -0.159398 -0.147406 -0.122055
8.99181 29.09591 9.39845 0.163670 -0.211910 0.123137
8.48346 28.53721 11.04292 0.169175 0.013706 -0.401575
7.69321 27.90059 9.58117 0.216375 0.114851 -0.075926
6.46156 28.01041 11.23251 0.094557 0.144834 -0.074749
5.76094 27.16803 9.81706 0.036048 0.094176 0.151746
4.22762 28.59460 10.96909 -0.155962 0.232675 -0.080681
4.33062 27.71645 12.51145 0.146638 -0.081552 -0.253567
3.58557 26.93274 11.08242 0.317860 0.128759 0.056834
7.56090 22.47406 13.14208 -0.146179 -0.037447 0.043730
6.43861 23.83738 13.43794 0.061664 0.007608 -0.007873
5.21737 22.22450 12.12773 0.002943 -0.118276 0.008488
6.50853 22.04370 10.91325 -0.033677 0.024549 0.144516
5.56180 23.56227 11.03625 0.051088 -0.062972 0.150388
9.56678 21.86232 6.84670 0.095605 -0.019687 -0.065272
8.69824 22.00392 5.31819 -0.000135 0.018023 -0.061582
10.06725 23.97426 5.51296 0.036720 -0.016666 0.080854
9.57740 24.30851 7.19835 0.023419 -0.126195 -0.189658
8.43393 24.56911 5.84321 0.132364 -0.184183 0.040251
3.13984 21.63911 7.89067 -0.011898 -0.099608 0.039294
3.51029 23.32072 8.24630 0.069529 0.207288 -0.025712
1.74687 23.01399 6.39476 -0.050200 -0.116961 0.109568
2.98312 22.13909 5.42548 -0.188584 0.236552 0.342929
3.16044 23.88785 5.78204 -0.112508 -0.193761 0.188342
4.74406 23.00019 4.45088 -0.075154 0.057350 -0.009074
4.61630 24.76300 4.76594 -0.029248 -0.157833 0.005896
4.75900 24.29397 2.46179 -0.020965 0.066357 -0.144383
6.35266 23.51310 2.52301 -0.136853 0.098682 0.339723
6.19518 25.25491 2.90317 -0.097203 -0.197063 0.141087
6.19706 25.41913 8.08079 -0.005528 -0.087737 -0.020247
5.48526 24.12119 9.04304 0.098250 0.151363 -0.245887
8.51917 24.57207 8.70765 -0.219376 0.072161 0.199163
7.83421 23.23656 9.58367 -0.114751 0.273219 -0.168416
6.36023 24.37382 8.40296 -0.121148 0.269682 0.336635
7.62727 24.29306 9.30250 -0.040803 -0.285490 -0.566332
9.62913 27.03825 9.98797 0.149940 0.557746 0.172173
8.66446 28.22107 9.99178 0.048384 0.181389 0.022963
5.79797 27.19219 10.92958 -0.464459 0.683707 -0.413484
4.40298 27.61036 11.41010 -0.098098 -0.851239 0.365071
7.01167 23.30067 12.65971 -0.099676 -0.141533 0.011959
6.03523 22.74967 11.61313 0.043198 0.003393 0.135990
8.79109 22.43877 6.32396 0.183652 0.151204 -0.051758
9.23094 23.91015 6.22900 0.056869 -0.094742 -0.014395
3.58968 22.54535 7.46736 -0.200828 -0.059962 -0.222253
2.82427 22.92233 6.19921 0.172759 -0.034218 -0.134605
5.30593 23.94714 4.46647 -0.494095 0.221996 -0.667891
5.70626 24.26783 3.01790 0.523724 -0.035831 0.165932
-----------------------------------------------------------------------------------
total drift: -0.259980 -0.310960 0.039618
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1489.5693844698 eV
energy without entropy= -1489.5837031991 energy(sigma->0) = -1489.57415738
d Force = 0.4495777E+00[ 0.298E+00, 0.601E+00] d Energy = 0.4494341E+00 0.144E-03
d Force =-0.1945452E+03[-0.195E+03,-0.194E+03] d Ewald =-0.1945465E+03 0.138E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.449434 1 .order -0.449578 -0.601315 -0.297840
(g-gl).g = 0.180E+01 g.g = 0.185E+01 gl.gl = 0.182E+01
g(Force) = 0.185E+01 g(Stress)= 0.000E+00 ortho = 0.260E-01
gamma = 0.98683
trial = 0.32130
opt step = 0.63664 (harmonic = 0.63664) maximal distance =0.10646504
next E = -1489.715683 (d E = -0.59573)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 1) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) : 0.8309902E-01 (-0.8557346E+01)
number of electron 961.9999777 magnetization
augmentation part -3.1225846 magnetization
free energy = -0.148948627661E+04 energy without entropy= -0.148950091835E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 2) ---------------------------------------
eigenvalue-minimisations : 2912
total energy-change (2. order) :-0.2488248E+00 (-0.2836767E+00)
number of electron 961.9999778 magnetization
augmentation part -3.1609988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8849
0.8849
free energy = -0.148973510136E+04 energy without entropy= -0.148974978505E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 3) ---------------------------------------
eigenvalue-minimisations : 3088
total energy-change (2. order) : 0.1663581E-01 (-0.6709231E-02)
number of electron 961.9999778 magnetization
augmentation part -3.1536385 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4916
1.0608 1.9223
free energy = -0.148971846555E+04 energy without entropy= -0.148973314932E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 4) ---------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) : 0.2927598E-02 (-0.7929004E-02)
number of electron 961.9999778 magnetization
augmentation part -3.1793627 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2590
2.0512 0.9924 0.7335
free energy = -0.148971553796E+04 energy without entropy= -0.148973022542E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 5) ---------------------------------------
eigenvalue-minimisations : 3064
total energy-change (2. order) :-0.5344417E-03 (-0.2111898E-02)
number of electron 961.9999778 magnetization
augmentation part -3.1661945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2640
2.2127 0.8434 1.0000 1.0000
free energy = -0.148971607240E+04 energy without entropy= -0.148973075991E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 6) ---------------------------------------
eigenvalue-minimisations : 2936
total energy-change (2. order) : 0.5564955E-04 (-0.9066769E-03)
number of electron 961.9999778 magnetization
augmentation part -3.1547191 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2146
2.2660 1.0153 1.0153 0.8881 0.8881
free energy = -0.148971601675E+04 energy without entropy= -0.148973070211E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 7) ---------------------------------------
eigenvalue-minimisations : 2872
total energy-change (2. order) : 0.1179762E-04 (-0.7438102E-04)
number of electron 961.9999778 magnetization
augmentation part -3.1566881 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
2.4157 1.3296 1.3296 0.8209 0.9169 0.9169
free energy = -0.148971600495E+04 energy without entropy= -0.148973069165E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 8) ---------------------------------------
eigenvalue-minimisations : 2912
total energy-change (2. order) :-0.3539477E-05 (-0.3117745E-04)
number of electron 961.9999778 magnetization
augmentation part -3.1567654 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2617
2.4992 1.4008 1.4008 0.8939 0.8939 0.8719 0.8719
free energy = -0.148971600849E+04 energy without entropy= -0.148973069507E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 9) ---------------------------------------
eigenvalue-minimisations : 2776
total energy-change (2. order) :-0.1976979E-04 (-0.6029336E-05)
number of electron 961.9999778 magnetization
augmentation part -3.1569442 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2413
2.5568 1.7464 1.1309 0.8606 0.8606 0.8282 0.9734 0.9734
free energy = -0.148971602826E+04 energy without entropy= -0.148973071563E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 10) ---------------------------------------
eigenvalue-minimisations : 2344
total energy-change (2. order) :-0.1241834E-04 (-0.2398614E-05)
number of electron 961.9999778 magnetization
augmentation part -3.1577744 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2352
2.6114 1.8393 0.9371 0.9371 0.9785 0.9785 1.1047 0.8971 0.8329
free energy = -0.148971604068E+04 energy without entropy= -0.148973072838E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 11) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.1653530E-04 (-0.1676138E-05)
number of electron 961.9999778 magnetization
augmentation part -3.1576342 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2823
2.6762 2.1988 1.2614 1.2614 0.9428 0.8798 0.9302 0.9302 0.8711 0.8711
free energy = -0.148971605721E+04 energy without entropy= -0.148973074505E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 12) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2314104E-04 (-0.7404065E-06)
number of electron 961.9999778 magnetization
augmentation part -3.1575662 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3655
3.1494 2.5288 1.5676 0.9881 0.9881 0.9168 0.9168 1.3027 0.9169 0.9169
0.8288
free energy = -0.148971608035E+04 energy without entropy= -0.148973076831E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 13) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2154108E-04 (-0.8636099E-06)
number of electron 961.9999778 magnetization
augmentation part -3.1575483 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3356
3.3143 2.5633 1.4562 1.4562 1.0151 1.0151 0.8730 0.8730 0.8766 0.8766
0.8541 0.8541
free energy = -0.148971610189E+04 energy without entropy= -0.148973078982E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 14) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.8758958E-05 (-0.8012935E-06)
number of electron 961.9999778 magnetization
augmentation part -3.1575483 magnetization
free energy = -0.148971611065E+04 energy without entropy= -0.148973079856E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
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6 -87.6464 7 -87.5099 8 -87.6423 9 -87.3688 10 -87.3256
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266 -52.4746 267 -53.9100 268 -52.6390 269 -54.2775 270 -52.8385
271 -54.1806 272 -52.8206
E-fermi : 1.7974 XC(G=0): -6.6920 alpha+bet : -7.1565
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
18.907 26.382 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
26.382 36.816 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 441.19772 441.19772 441.19772
Ewald 39540.52490-49112.57866 36049.75637 -672.85051 529.46945 -51.74718
Hartree 50912.33213-36931.60635 48449.43700 276.19586 757.46708 52.27115
E(xc) -3549.64784 -3545.35642 -3553.65080 -4.98779 -0.82586 -0.50735
Local ************ 74376.24340-96713.81201 42.13901 -1326.51071 -29.37091
n-local 4333.57730 4353.38513 4287.62679 -15.36171 -4.94794 -2.40713
augment -567.35767 -572.65620 -539.72994 22.70994 2.39479 1.73756
Kinetic 11241.58951 10954.39778 11576.44195 361.33856 40.69969 27.37308
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.3238335 -36.9735960 -2.7329249 9.1833569 -2.2535056 -2.6507766
in kB 0.9183735 -10.2157859 -0.7551058 2.5373569 -0.6226425 -0.7324082
external PRESSURE = -3.3508394 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5798.70
direct lattice vectors reciprocal lattice vectors
11.600790000 0.000000000 0.000000000 0.086201026 0.000000000 0.000000000
0.000000000 30.467720000 0.000000000 0.000000000 0.032821622 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
11.600790000 30.467720000 16.406010000 0.086201026 0.032821622 0.060953273
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.380E+02 -.193E+02 0.399E+02 -.424E+02 0.181E+02 -.419E+02 0.476E+01 0.139E+01 0.205E+01 0.947E-05 -.228E-03 0.110E-03
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0.264E+02 -.340E+02 0.656E+02 -.266E+02 0.339E+02 -.708E+02 0.317E+00 0.200E+00 0.536E+01 0.436E-04 -.145E-03 0.730E-04
0.337E+02 -.415E+02 0.116E+02 -.349E+02 0.466E+02 -.138E+02 0.109E+01 -.500E+01 0.206E+01 0.423E-04 -.466E-03 -.198E-04
0.279E+02 -.113E+02 -.766E+02 -.281E+02 0.116E+02 0.814E+02 0.384E+00 -.512E+00 -.522E+01 0.114E-04 -.325E-03 -.283E-03
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0.388E+02 -.744E+02 -.882E+02 -.416E+02 0.771E+02 0.921E+02 0.284E+01 -.273E+01 -.394E+01 0.449E-05 0.282E-03 0.127E-03
0.616E+02 -.411E+02 -.443E+02 -.657E+02 0.383E+02 0.468E+02 0.409E+01 0.261E+01 -.252E+01 -.119E-03 0.512E-03 0.884E-04
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0.601E+02 -.731E+02 0.126E+01 -.624E+02 0.770E+02 -.390E+01 0.243E+01 -.394E+01 0.280E+01 -.840E-04 0.410E-03 -.789E-04
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0.481E+02 -.346E+02 -.353E+02 -.505E+02 0.295E+02 0.377E+02 0.235E+01 0.481E+01 -.219E+01 -.147E-04 0.383E-03 0.706E-04
0.415E+02 -.107E+03 -.541E+02 -.418E+02 0.111E+03 0.580E+02 0.341E+00 -.385E+01 -.401E+01 -.666E-04 0.445E-03 0.183E-03
0.695E+02 -.801E+02 0.474E+01 -.750E+02 0.803E+02 -.366E+01 0.540E+01 -.388E+00 -.101E+01 -.234E-03 0.435E-03 -.273E-04
0.246E+02 -.414E+02 0.607E+02 -.241E+02 0.381E+02 -.639E+02 -.718E+00 0.373E+01 0.363E+01 0.231E-04 0.423E-03 -.251E-03
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0.523E+02 -.640E+02 0.619E+02 -.571E+02 0.642E+02 -.651E+02 0.464E+01 -.159E+00 0.302E+01 -.725E-04 -.374E-04 -.768E-04
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0.765E+02 -.276E+03 0.293E+02 -.760E+02 0.274E+03 -.317E+02 -.689E+00 0.193E+01 0.246E+01 -.267E-04 0.664E-03 0.147E-03
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0.867E+02 -.175E+03 -.155E+01 -.889E+02 0.181E+03 -.831E+00 0.154E+01 -.566E+01 0.186E+01 -.120E-05 -.442E-03 -.179E-03
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0.163E+03 -.315E+03 0.104E+03 -.162E+03 0.315E+03 -.105E+03 -.172E+00 0.250E+00 0.288E+00 -.204E-03 0.154E-02 -.797E-03
0.121E+03 -.285E+03 0.173E+03 -.126E+03 0.285E+03 -.178E+03 0.514E+01 0.213E+00 0.388E+01 -.886E-03 0.575E-03 -.841E-03
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-----------------------------------------------------------------------------------------------
-.816E+02 -.419E+02 0.756E+02 -.451E-12 -.989E-11 -.739E-12 0.814E+02 0.415E+02 -.755E+02 -.124E-01 0.553E-01 0.262E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.60079 10.26713 2.41792 0.011617 -0.001327 0.015989
10.60079 12.20059 1.05075 -0.017144 -0.012576 -0.012337
0.93346 10.26713 3.78509 -0.005922 -0.004239 -0.012681
0.93346 12.20059 16.08959 -0.024077 0.007466 0.021971
10.52783 17.89642 2.45702 0.106003 -0.197295 -0.021670
10.65605 4.48518 1.03154 -0.013818 -0.215991 0.178697
0.86577 17.90939 3.75513 -0.090365 -0.240159 0.021629
0.98804 4.48523 16.10842 0.002444 -0.212161 -0.177488
10.64055 6.39968 2.42565 -0.011463 0.036577 -0.077363
10.55043 16.03180 1.02209 -0.016097 0.103839 0.234090
0.97295 6.39992 3.77896 -0.014172 0.034877 0.074768
0.87822 16.03405 16.11987 0.052280 0.137319 -0.258193
10.60079 14.13406 2.41792 -0.025448 -0.052770 0.123178
10.60079 8.33366 1.05075 0.031663 -0.050722 -0.034266
0.93346 14.13406 3.78509 -0.076567 -0.043840 -0.146058
0.93346 8.33366 16.08959 0.027035 -0.050822 0.028463
10.60079 10.26713 7.88659 -0.002532 -0.005326 0.012178
10.60079 12.20059 6.51942 -0.010950 -0.010153 0.000606
0.93346 10.26713 9.25376 0.010318 -0.009313 -0.012155
0.93346 12.20059 5.15225 -0.004671 -0.000790 0.012725
10.50437 17.86719 7.94198 0.081794 -0.245134 0.001444
10.64936 4.48429 6.49900 -0.004949 -0.213831 0.189231
0.84323 17.85047 9.23502 -0.096973 -0.277655 0.055863
0.98193 4.48381 5.17027 -0.004653 -0.215303 -0.172626
10.64137 6.39955 7.89353 -0.032559 0.033865 -0.095990
10.54277 16.02466 6.48625 0.007022 0.108724 0.240493
0.97314 6.40129 9.24502 0.000900 0.027699 0.083416
0.87446 16.03169 5.18001 -0.016387 0.126214 -0.270842
10.60079 14.13406 7.88659 -0.048723 -0.076417 0.123940
10.60079 8.33366 6.51942 0.029831 -0.046177 -0.033739
0.93346 14.13406 9.25376 -0.062066 -0.049868 -0.086884
0.93346 8.33366 5.15225 0.035810 -0.042145 0.035700
10.60079 10.26713 13.35526 0.009582 -0.005265 0.010828
10.60079 12.20059 11.98809 -0.017666 0.003217 -0.005862
0.93346 10.26713 14.72243 0.012782 -0.003600 -0.005921
0.93346 12.20059 10.62092 -0.006838 -0.015877 -0.009212
10.52185 17.90365 13.39926 0.092063 -0.182679 -0.018455
10.65239 4.48488 11.96693 -0.007195 -0.209852 0.179231
0.86106 17.91110 14.69014 -0.071034 -0.248500 0.043770
0.98455 4.48517 10.63723 -0.009005 -0.199301 -0.157805
10.64369 6.39946 13.36201 -0.016159 0.036562 -0.095528
10.53583 16.02967 11.98050 0.011335 0.104304 0.220808
0.97630 6.40022 14.71420 -0.015391 0.033927 0.099056
0.86237 16.00921 10.68495 0.039137 0.138709 -0.297920
10.60079 14.13406 13.35526 -0.068937 -0.125579 0.215436
10.60079 8.33366 11.98809 0.028875 -0.054020 -0.037396
0.93346 14.13406 14.72243 -0.030225 -0.050928 -0.101288
0.93346 8.33366 10.62092 0.028512 -0.039417 0.027750
2.86693 10.26713 2.41792 0.012176 -0.002065 0.016771
2.86693 12.20059 1.05075 -0.009089 -0.009731 -0.014140
4.80039 10.26713 3.78509 -0.004143 -0.004646 -0.012677
4.80039 12.20059 16.08959 -0.015303 0.001807 0.018382
2.79149 17.89577 2.45940 0.106675 -0.175353 -0.033311
2.92208 4.48534 1.03145 -0.012977 -0.216711 0.176521
4.73226 17.90303 3.75379 -0.080402 -0.180662 0.022856
4.85518 4.48551 16.10844 0.003334 -0.212535 -0.180716
2.90678 6.39979 2.42579 -0.011592 0.036055 -0.076777
2.81237 16.03202 1.02264 -0.017282 0.105621 0.229075
4.84011 6.40000 3.77908 -0.012009 0.034617 0.072792
4.74264 16.03234 16.12269 0.061262 0.138932 -0.258937
2.86693 14.13406 2.41792 -0.039618 -0.047402 0.129831
2.86693 8.33366 1.05075 0.031569 -0.051084 -0.035126
4.80039 14.13406 3.78509 -0.025873 -0.017575 -0.134486
4.80039 8.33366 16.08959 0.027863 -0.050774 0.027837
2.86693 10.26713 7.88659 -0.002187 -0.012898 -0.009685
2.86693 12.20059 6.51942 -0.013962 -0.039474 0.049560
4.80039 10.26713 9.25376 0.007028 -0.011566 -0.005175
4.80039 12.20059 5.15225 -0.008603 0.000176 0.013466
2.76366 17.77428 7.94244 0.117231 -0.241875 -0.077892
2.91543 4.48429 6.49911 -0.003990 -0.214567 0.191340
4.68547 17.85670 9.26128 -0.075691 -0.316300 -0.027769
4.84872 4.48378 5.17044 -0.004120 -0.213960 -0.171967
2.90743 6.39935 7.89311 -0.030644 0.033825 -0.097272
2.81529 15.98178 6.45818 -0.008799 0.102908 0.343577
4.83970 6.40122 9.24524 0.001158 0.025652 0.082669
4.75761 16.03172 5.18613 0.010760 0.093350 -0.324294
2.86693 14.13406 7.88659 -0.036004 -0.244746 0.127030
2.86693 8.33366 6.51942 0.030012 -0.047970 -0.023547
4.80039 14.13406 9.25376 -0.048092 -0.100954 -0.082532
4.80039 8.33366 5.15225 0.032944 -0.041422 0.036822
2.86693 10.26713 13.35526 0.008441 -0.004104 0.011741
2.86693 12.20059 11.98809 -0.015396 0.001168 -0.007720
4.80039 10.26713 14.72243 0.011888 -0.002497 -0.006206
4.80039 12.20059 10.62092 -0.012906 -0.018588 -0.022208
2.78802 17.90524 13.39564 0.094266 -0.201736 -0.004178
2.91791 4.48515 11.96672 -0.001563 -0.209868 0.182238
4.72722 17.90371 14.68849 -0.065214 -0.239670 0.042860
4.85169 4.48524 10.63781 -0.009387 -0.200089 -0.157345
2.90985 6.39975 13.36219 -0.016249 0.035740 -0.099235
2.79815 16.02853 11.97838 0.047698 0.121727 0.200794
4.84341 6.40028 14.71405 -0.014720 0.033801 0.098608
4.73818 15.99828 10.69069 0.022909 0.159283 -0.366512
2.86693 14.13406 13.35526 -0.058487 -0.118439 0.219515
2.86693 8.33366 11.98809 0.027954 -0.052360 -0.037679
4.80039 14.13406 14.72243 -0.042675 -0.041298 -0.102387
4.80039 8.33366 10.62092 0.029980 -0.038933 0.024775
6.73386 10.26713 2.41792 0.010119 -0.000363 0.015693
6.73386 12.20059 1.05075 -0.003643 -0.009722 -0.013618
8.66732 10.26713 3.78509 -0.003231 -0.005338 -0.010837
8.66732 12.20059 16.08959 -0.021157 0.003186 0.018782
6.65596 17.89549 2.45438 0.121319 -0.185315 -0.024260
6.78941 4.48535 1.03142 -0.014067 -0.217235 0.178640
8.59739 17.90024 3.74879 -0.082641 -0.222109 0.019729
8.72226 4.48519 16.10813 0.001609 -0.212204 -0.179508
6.77377 6.39976 2.42569 -0.011783 0.035817 -0.076523
6.68090 16.03044 1.02021 -0.013774 0.113160 0.228351
8.70700 6.39986 3.77906 -0.012635 0.034851 0.073480
8.61412 16.03248 16.12214 0.050159 0.131129 -0.252305
6.73386 14.13406 2.41792 -0.039172 -0.065017 0.118850
6.73386 8.33366 1.05075 0.032067 -0.050476 -0.034180
8.66732 14.13406 3.78509 -0.070279 0.001959 -0.085689
8.66732 8.33366 16.08959 0.028407 -0.050438 0.027401
6.73386 10.26713 7.88659 -0.004610 -0.009692 -0.001833
6.73386 12.20059 6.51942 -0.010785 -0.021576 0.030035
8.66732 10.26713 9.25376 0.005871 -0.007648 -0.016627
8.66732 12.20059 5.15225 -0.010434 -0.002210 0.006926
6.60305 17.85108 7.95496 0.111180 -0.246724 -0.031612
6.78236 4.48431 6.49916 -0.003496 -0.211537 0.189080
8.56219 17.88719 9.22345 -0.055690 -0.305841 -0.003803
8.71569 4.48385 5.17039 -0.004934 -0.213354 -0.170858
6.77396 6.39950 7.89320 -0.030446 0.033219 -0.093356
6.67596 16.01589 6.50075 0.003062 0.069365 0.279983
8.70659 6.40110 9.24504 0.001951 0.025694 0.080473
8.60296 16.03470 5.19106 0.079982 0.110116 -0.296967
6.73386 14.13406 7.88659 -0.049072 -0.200161 0.147539
6.73386 8.33366 6.51942 0.030394 -0.046368 -0.027846
8.66732 14.13406 9.25376 -0.042173 -0.031670 -0.090775
8.66732 8.33366 5.15225 0.033081 -0.042741 0.035065
6.73386 10.26713 13.35526 0.010553 -0.005916 0.009090
6.73386 12.20059 11.98809 -0.019934 -0.001964 -0.000941
8.66732 10.26713 14.72243 0.012029 -0.001048 -0.004941
8.66732 12.20059 10.62092 -0.007937 -0.005384 0.002677
6.65700 17.89056 13.39860 0.099148 -0.217614 0.000871
6.78572 4.48473 11.96658 -0.007814 -0.210796 0.180090
8.59469 17.90681 14.69281 -0.077971 -0.231529 0.048690
8.71893 4.48446 10.63721 -0.010309 -0.198993 -0.157556
6.77713 6.39946 13.36191 -0.016433 0.035846 -0.096318
6.68297 16.02379 11.97200 -0.008450 0.131648 0.202423
8.71025 6.40023 14.71429 -0.015127 0.034257 0.098451
8.61334 16.02459 10.66875 -0.016018 0.166200 -0.326694
6.73386 14.13406 13.35526 -0.023266 -0.127973 0.206653
6.73386 8.33366 11.98809 0.026698 -0.053620 -0.036755
8.66732 14.13406 14.72243 -0.030258 -0.064170 -0.091199
8.66732 8.33366 10.62092 0.029427 -0.040194 0.030295
6.27550 23.18139 6.93336 0.058636 0.445933 0.426327
7.73268 25.22311 10.94160 -0.167033 -0.401675 -0.533805
10.54979 19.46057 1.81251 -0.104435 0.397184 0.069775
10.59529 3.00805 1.87116 -0.338907 0.277392 -0.161781
0.87724 19.48073 4.38206 -0.406342 0.707503 -0.321141
0.91365 3.00549 15.27687 -0.252683 0.209123 0.200774
10.54275 19.43623 7.31753 -0.155792 0.487242 0.083686
10.59329 3.00544 7.33788 -0.342370 0.276180 -0.170001
0.92202 19.43785 9.81545 -0.329378 0.643232 -0.224711
0.91209 3.00189 4.34252 -0.265200 0.207503 0.198189
10.54506 19.45528 12.73030 -0.064027 0.377296 0.024017
10.59155 3.00642 12.80416 -0.326687 0.265259 -0.172973
0.87745 19.47451 15.33247 -0.376931 0.709313 -0.268364
0.91451 3.00449 9.80810 -0.257300 0.188357 0.185607
2.81834 19.46556 1.82179 -0.096062 0.376251 0.083326
2.86161 3.00793 1.87067 -0.333711 0.272074 -0.163460
4.73791 19.48655 4.35744 -0.328366 0.589227 -0.289115
4.78176 3.00562 15.27652 -0.257461 0.213405 0.200317
2.67763 19.28907 7.21462 -0.086816 0.616340 0.091243
2.86027 3.00580 7.33848 -0.333342 0.271110 -0.170247
4.63384 19.36735 9.98723 -0.057519 0.619172 -0.069078
4.77880 3.00149 4.34304 -0.261215 0.204359 0.199260
2.81188 19.46729 12.75286 -0.090697 0.424801 0.065635
2.85771 3.00689 12.80472 -0.305829 0.247698 -0.176108
4.74984 19.47205 15.32064 -0.375382 0.685284 -0.260431
4.78314 3.00295 9.81106 -0.246074 0.174788 0.187559
6.67476 19.46165 1.81270 -0.092157 0.380605 0.079626
6.72843 3.00783 1.87069 -0.338326 0.275859 -0.163294
8.61983 19.47763 4.35936 -0.355804 0.665357 -0.283424
8.64785 3.00552 15.27608 -0.263590 0.218194 0.199820
6.65207 19.31931 7.17737 -0.234644 0.802315 -0.063376
6.72847 3.00566 7.33856 -0.337430 0.272903 -0.167877
8.59027 19.46646 9.82213 -0.648092 1.013558 -0.532471
8.64547 3.00129 4.34363 -0.268282 0.210459 0.199496
6.67365 19.44888 12.74934 -0.056733 0.411417 0.039461
6.72530 3.00473 12.80159 -0.320600 0.256977 -0.175092
8.60063 19.46564 15.34389 -0.245585 0.589628 -0.177750
8.64983 3.00205 9.81011 -0.274100 0.196926 0.188159
9.15087 26.03901 10.86941 0.071894 0.310395 0.445532
8.02128 24.16486 12.15110 0.076117 -0.179018 0.120599
6.32599 25.99040 11.40845 0.147856 -0.229751 0.203862
6.33724 23.86379 5.41435 0.160859 0.015681 0.143725
4.95612 22.22868 7.20119 0.085713 -0.321479 -0.310883
7.57894 22.19112 7.03787 0.058535 0.121745 0.048742
9.90443 20.04242 2.27338 0.119801 -0.279782 -0.351539
11.38871 2.45955 1.79066 0.308318 -0.037095 0.134376
0.24064 20.06218 3.88469 0.419839 -0.585835 0.580345
1.72805 2.47919 15.28952 0.242548 0.032499 -0.168085
9.88735 20.00140 7.78848 0.158975 -0.288263 -0.355291
11.39187 2.46396 7.26050 0.310036 -0.031676 0.136209
0.25727 20.02725 9.37475 0.351376 -0.527113 0.486057
1.73029 2.48165 4.34907 0.249733 0.033553 -0.171456
9.92382 20.05880 13.19327 0.089384 -0.241945 -0.346725
11.38955 2.46271 12.73316 0.297929 -0.024473 0.142178
0.25188 20.07409 14.84434 0.408488 -0.582565 0.590029
1.73063 2.48089 9.82255 0.243090 0.036870 -0.169123
2.16059 20.04108 2.27232 0.117497 -0.274855 -0.354099
3.65592 2.46035 1.79120 0.303700 -0.032616 0.135707
4.09996 20.04794 3.84346 0.355668 -0.507509 0.526604
5.59628 2.47970 15.29082 0.246897 0.029610 -0.167017
2.11233 19.85517 7.79106 0.104505 -0.185408 -0.423422
3.65820 2.46337 7.25860 0.299370 -0.027964 0.135482
4.21177 20.05294 9.42033 0.133560 -0.372574 0.412425
5.59781 2.48233 4.34792 0.246109 0.036299 -0.172501
2.17027 20.05235 13.21308 0.103066 -0.262984 -0.340902
3.65710 2.46428 12.73413 0.277520 -0.008650 0.144641
4.11212 20.06350 14.83912 0.401073 -0.570437 0.564673
5.60311 2.48472 9.82049 0.232574 0.045388 -0.172526
6.03618 20.04167 2.28476 0.110384 -0.269197 -0.345426
7.52236 2.45992 1.79106 0.308190 -0.036502 0.134841
7.96747 20.05120 3.87722 0.379295 -0.539758 0.541627
9.46163 2.47870 15.28983 0.252777 0.025487 -0.167157
6.05608 20.04960 7.47187 0.287708 -0.424860 -0.426338
7.52704 2.46448 7.25737 0.302756 -0.030666 0.135599
7.97788 20.05841 9.28533 0.663879 -0.769844 0.807697
9.46421 2.48202 4.34820 0.253246 0.031638 -0.172599
6.03985 20.03215 13.22183 0.094622 -0.239037 -0.339924
7.52709 2.46565 12.73577 0.292370 -0.017645 0.146117
7.98498 20.06682 14.85426 0.287322 -0.474875 0.493500
9.46754 2.48165 9.82359 0.261936 0.026297 -0.168504
10.62617 27.32327 10.37551 -0.050864 0.091217 -0.041638
9.79292 26.63210 8.97610 -0.143382 0.007029 0.013623
9.04454 29.08968 9.39126 0.152526 -0.111302 0.073256
8.50274 28.54990 11.03705 0.170420 -0.029928 -0.647715
7.70984 27.92459 9.55476 0.342394 0.166950 0.011041
6.45110 28.01485 11.23482 0.261120 0.345189 -0.060123
5.74362 27.16605 9.81600 0.119891 0.169303 0.166999
4.19188 28.59015 10.98915 -0.093635 0.109923 -0.109456
4.32687 27.70678 12.51825 0.154720 -0.163661 -0.447203
3.58900 26.91249 11.08454 0.273814 0.076219 0.035990
7.55549 22.47137 13.14596 -0.110984 -0.031462 0.059942
6.44149 23.83839 13.44233 0.027317 0.002595 0.001952
5.22221 22.21786 12.14781 -0.021219 -0.145497 -0.004826
6.50727 22.03765 10.91961 -0.068070 0.063290 0.196409
5.55188 23.55290 11.04757 0.064290 -0.088216 0.155462
9.57381 21.86730 6.83549 0.127016 -0.084894 -0.009492
8.69707 22.00673 5.31613 0.007360 0.035736 -0.091024
10.07796 23.95524 5.50515 0.053304 0.035654 0.081226
9.59485 24.31050 7.19336 0.006889 -0.169143 -0.245671
8.44911 24.57112 5.83726 0.186736 -0.207383 0.051221
3.14581 21.64393 7.88969 -0.060473 -0.257670 0.156364
3.52818 23.32444 8.25089 -0.024354 0.158694 -0.061431
1.73541 22.99223 6.43583 -0.083196 -0.107875 0.062935
2.96609 22.13017 5.43688 -0.219697 0.399921 0.467074
3.12107 23.89463 5.79349 -0.116045 -0.324447 0.214899
4.74915 22.99951 4.44578 -0.201802 -0.035996 -0.004565
4.61867 24.77083 4.75533 -0.143502 -0.172856 0.029582
4.78682 24.30298 2.43403 -0.150346 0.072269 -0.140614
6.36480 23.51157 2.53054 -0.177182 0.179377 0.395222
6.21039 25.25540 2.91174 -0.098077 -0.202281 0.158112
6.19336 25.43549 8.07607 -0.018144 -0.058444 -0.009990
5.48284 24.12956 9.03458 0.036883 0.162935 -0.199628
8.51527 24.58806 8.70377 -0.256740 0.037762 0.204164
7.82542 23.24435 9.57433 -0.115794 0.290445 -0.188523
6.35576 24.39195 8.40012 -0.108350 0.093353 0.080085
7.61932 24.30088 9.29113 0.082614 -0.111938 -0.241756
9.62864 27.04465 9.99239 0.294495 -0.011991 0.037686
8.68760 28.22747 9.97883 -0.363077 0.305301 0.289497
5.79299 27.20467 10.92822 -0.677506 0.333950 -0.523068
4.39666 27.59830 11.40927 -0.177483 -0.513437 0.670637
7.01102 23.30053 12.66262 -0.162723 -0.218116 0.081905
6.03327 22.74264 11.62370 0.032110 0.032911 0.036652
8.79641 22.44389 6.31991 0.112235 0.066477 -0.028978
9.24432 23.90734 6.22490 0.000658 0.047493 -0.020939
3.58678 22.54842 7.46857 0.126551 0.104893 -0.111055
2.80894 22.91823 6.21648 0.158907 0.008519 -0.440290
5.29652 23.94904 4.45540 -0.186322 0.358944 -0.503285
5.71272 24.27171 3.01861 0.701766 -0.136032 -0.028642
-----------------------------------------------------------------------------------
total drift: -0.212448 -0.299823 0.039793
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1489.7161106536 eV
energy without entropy= -1489.7307985551 energy(sigma->0) = -1489.72100662
d Force = 0.1470769E+00[ 0.184E-02, 0.292E+00] d Energy = 0.1467262E+00 0.351E-03
d Force =-0.1915399E+03[-0.192E+03,-0.191E+03] d Ewald =-0.1915413E+03 0.143E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 1) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) :-0.1854408E+00 (-0.8456992E+01)
number of electron 961.9999813 magnetization
augmentation part -3.0764695 magnetization
free energy = -0.148990154267E+04 energy without entropy= -0.148991638436E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 2) ---------------------------------------
eigenvalue-minimisations : 2928
total energy-change (2. order) :-0.2288775E+00 (-0.2639291E+00)
number of electron 961.9999811 magnetization
augmentation part -3.1017039 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9231
0.9231
free energy = -0.149013042019E+04 energy without entropy= -0.149014527453E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1603668E-01 (-0.1057478E-01)
number of electron 961.9999811 magnetization
augmentation part -3.1204894 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3444
1.0233 1.6654
free energy = -0.149011438351E+04 energy without entropy= -0.149012922670E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 4) ---------------------------------------
eigenvalue-minimisations : 2984
total energy-change (2. order) :-0.5285633E-03 (-0.5333261E-02)
number of electron 961.9999811 magnetization
augmentation part -3.1294287 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3577
2.1073 0.9829 0.9829
free energy = -0.149011491208E+04 energy without entropy= -0.149012973781E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 5) ---------------------------------------
eigenvalue-minimisations : 3176
total energy-change (2. order) :-0.9878622E-03 (-0.1338109E-02)
number of electron 961.9999811 magnetization
augmentation part -3.1169746 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3407
2.3647 1.0701 1.0701 0.8579
free energy = -0.149011589994E+04 energy without entropy= -0.149013071670E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 6) ---------------------------------------
eigenvalue-minimisations : 2912
total energy-change (2. order) :-0.2597831E-03 (-0.3634646E-03)
number of electron 961.9999811 magnetization
augmentation part -3.1166526 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2726
2.3992 0.9230 0.9230 1.0590 1.0590
free energy = -0.149011615972E+04 energy without entropy= -0.149013097492E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 7) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) :-0.4879708E-05 (-0.4438274E-04)
number of electron 961.9999811 magnetization
augmentation part -3.1179684 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3415
2.4807 1.3246 1.3246 0.8465 1.0364 1.0364
free energy = -0.149011616460E+04 energy without entropy= -0.149013098073E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 8) ---------------------------------------
eigenvalue-minimisations : 2816
total energy-change (2. order) :-0.4498733E-04 (-0.2947191E-04)
number of electron 961.9999811 magnetization
augmentation part -3.1176189 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2922
2.5540 1.4583 1.4583 0.9319 0.9319 0.8555 0.8555
free energy = -0.149011620959E+04 energy without entropy= -0.149013102581E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 9) ---------------------------------------
eigenvalue-minimisations : 2704
total energy-change (2. order) :-0.1974225E-04 (-0.5026879E-05)
number of electron 961.9999811 magnetization
augmentation part -3.1178469 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2982
2.5800 1.9224 1.0627 0.8776 1.0390 1.0390 0.9326 0.9326
free energy = -0.149011622933E+04 energy without entropy= -0.149013104535E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 10) ---------------------------------------