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 2025.05.19 17:02:29
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
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 = 3
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: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.918 0.339 0.144- 3 2.37 99 2.37 14 2.37 2 2.37
2 0.918 0.402 0.060- 1 2.37 13 2.37 4 2.37 100 2.37
3 0.085 0.339 0.227- 49 2.37 1 2.37 32 2.37 20 2.37
4 0.085 0.402 0.977- 50 2.37 35 2.37 47 2.37 2 2.37
5 0.920 0.594 0.141- 148 1.70 7 2.37 103 2.37 10 2.38
6 0.915 0.147 0.061- 149 1.69 104 2.38 8 2.38 9 2.39
7 0.086 0.595 0.224- 150 1.66 5 2.37 53 2.37 28 2.41
8 0.082 0.147 0.976- 151 1.69 54 2.38 6 2.38 43 2.39
9 0.917 0.212 0.143- 14 2.36 11 2.38 107 2.38 6 2.39
10 0.917 0.529 0.060- 13 2.36 12 2.38 5 2.38 108 2.38
11 0.084 0.212 0.228- 32 2.37 9 2.38 57 2.38 24 2.39
12 0.084 0.529 0.976- 47 2.36 10 2.38 39 2.38 58 2.38
13 0.918 0.466 0.144- 10 2.36 15 2.37 111 2.37 2 2.37
14 0.918 0.275 0.060- 9 2.36 1 2.37 16 2.37 112 2.37
15 0.085 0.466 0.227- 61 2.37 13 2.37 20 2.37 28 2.38
16 0.085 0.275 0.977- 43 2.37 62 2.37 35 2.37 14 2.37
17 0.918 0.339 0.477- 18 2.37 30 2.37 19 2.37 115 2.37
18 0.918 0.402 0.394- 20 2.37 116 2.37 17 2.37 29 2.37
19 0.085 0.339 0.560- 65 2.37 48 2.37 36 2.37 17 2.37
20 0.085 0.402 0.310- 66 2.37 18 2.37 3 2.37 15 2.37
21 0.924 0.594 0.476- 152 1.69 23 2.38 119 2.38 26 2.39
22 0.915 0.147 0.394- 153 1.70 120 2.38 24 2.38 25 2.39
23 0.090 0.593 0.562- 154 1.70 44 2.38 21 2.38 69 2.38
24 0.081 0.147 0.310- 155 1.69 70 2.38 22 2.38 11 2.39
25 0.917 0.212 0.476- 30 2.36 27 2.38 123 2.38 22 2.39
26 0.920 0.529 0.394- 29 2.37 28 2.38 124 2.39 21 2.39
27 0.084 0.212 0.561- 48 2.37 25 2.38 73 2.38 40 2.39
28 0.086 0.530 0.308- 15 2.38 74 2.38 26 2.38 7 2.41
29 0.918 0.466 0.477- 18 2.37 31 2.37 127 2.37 26 2.37
30 0.918 0.275 0.394- 25 2.36 32 2.37 128 2.37 17 2.37
31 0.085 0.466 0.560- 44 2.37 77 2.37 36 2.37 29 2.37
32 0.085 0.275 0.310- 11 2.37 78 2.37 30 2.37 3 2.37
33 0.918 0.339 0.810- 35 2.37 131 2.37 46 2.37 34 2.37
34 0.918 0.402 0.727- 36 2.37 132 2.37 33 2.37 45 2.37
35 0.085 0.339 0.894- 81 2.37 33 2.37 4 2.37 16 2.37
36 0.085 0.402 0.644- 82 2.37 34 2.37 19 2.37 31 2.37
37 0.921 0.594 0.810- 156 1.70 39 2.38 135 2.38 42 2.39
38 0.915 0.147 0.728- 157 1.69 40 2.38 136 2.38 41 2.39
39 0.087 0.594 0.896- 158 1.69 85 2.37 12 2.38 37 2.38
40 0.081 0.147 0.643- 159 1.69 38 2.38 86 2.38 27 2.39
41 0.918 0.212 0.809- 46 2.37 139 2.38 43 2.38 38 2.39
42 0.919 0.529 0.728- 45 2.36 140 2.38 44 2.38 37 2.39
43 0.084 0.212 0.894- 16 2.37 89 2.38 41 2.38 8 2.39
44 0.087 0.529 0.644- 31 2.37 23 2.38 42 2.38 90 2.39
45 0.918 0.466 0.810- 42 2.36 47 2.37 143 2.37 34 2.37
46 0.918 0.275 0.727- 41 2.37 48 2.37 144 2.37 33 2.37
47 0.085 0.466 0.894- 12 2.36 93 2.37 45 2.37 4 2.37
48 0.085 0.275 0.644- 27 2.37 94 2.37 46 2.37 19 2.37
49 0.251 0.339 0.144- 3 2.37 51 2.37 50 2.37 62 2.37
50 0.251 0.402 0.060- 4 2.37 49 2.37 61 2.37 52 2.37
51 0.418 0.339 0.227- 49 2.37 97 2.37 80 2.37 68 2.37
52 0.418 0.402 0.977- 83 2.37 95 2.37 50 2.37 98 2.37
53 0.253 0.594 0.141- 160 1.70 7 2.37 55 2.38 58 2.38
54 0.248 0.147 0.061- 161 1.69 8 2.38 56 2.38 57 2.39
55 0.419 0.594 0.226- 162 1.70 53 2.38 101 2.38 76 2.39
56 0.415 0.147 0.976- 163 1.69 102 2.38 54 2.38 91 2.39
57 0.251 0.212 0.143- 62 2.36 59 2.38 11 2.38 54 2.39
58 0.251 0.529 0.060- 61 2.36 60 2.38 53 2.38 12 2.38
59 0.417 0.212 0.228- 80 2.37 57 2.38 105 2.38 72 2.39
60 0.419 0.529 0.977- 95 2.36 87 2.38 58 2.38 106 2.38
61 0.251 0.466 0.144- 58 2.36 15 2.37 63 2.37 50 2.37
62 0.251 0.275 0.060- 57 2.36 16 2.37 49 2.37 64 2.37
63 0.418 0.466 0.227- 76 2.36 61 2.37 109 2.37 68 2.37
64 0.418 0.275 0.977- 91 2.37 83 2.37 62 2.37 110 2.37
65 0.251 0.339 0.477- 19 2.37 66 2.37 78 2.37 67 2.37
66 0.251 0.402 0.394- 20 2.37 68 2.37 65 2.37 77 2.37
67 0.418 0.339 0.560- 84 2.37 96 2.37 65 2.37 113 2.37
68 0.418 0.402 0.310- 66 2.37 114 2.37 51 2.37 63 2.37
69 0.259 0.593 0.479- 164 1.72 71 2.36 74 2.38 23 2.38
70 0.248 0.147 0.394- 165 1.69 24 2.38 72 2.38 73 2.39
71 0.427 0.597 0.560- 166 1.65 69 2.36 117 2.38 92 2.43
72 0.415 0.147 0.310- 167 1.69 118 2.38 70 2.38 59 2.39
73 0.251 0.212 0.476- 78 2.36 75 2.38 27 2.38 70 2.39
74 0.252 0.530 0.394- 69 2.38 28 2.38 76 2.38 77 2.39
75 0.417 0.212 0.561- 96 2.37 73 2.38 121 2.38 88 2.39
76 0.419 0.530 0.309- 63 2.36 122 2.38 74 2.38 55 2.39
77 0.251 0.466 0.477- 31 2.37 66 2.37 79 2.37 74 2.39
78 0.251 0.275 0.394- 73 2.36 32 2.37 80 2.37 65 2.37
79 0.418 0.466 0.560- 84 2.37 77 2.37 125 2.37 92 2.41
80 0.418 0.275 0.310- 59 2.37 78 2.37 126 2.37 51 2.37
81 0.251 0.339 0.810- 35 2.37 83 2.37 82 2.37 94 2.37
82 0.251 0.402 0.727- 36 2.37 84 2.37 81 2.37 93 2.37
83 0.418 0.339 0.894- 81 2.37 129 2.37 52 2.37 64 2.37
84 0.418 0.402 0.644- 82 2.37 130 2.37 67 2.37 79 2.37
85 0.254 0.595 0.813- 168 1.66 39 2.37 87 2.37 90 2.40
86 0.248 0.147 0.728- 169 1.69 88 2.38 40 2.38 89 2.39
87 0.420 0.594 0.896- 170 1.70 85 2.37 133 2.38 60 2.38
88 0.415 0.147 0.643- 171 1.70 86 2.38 134 2.38 75 2.39
89 0.251 0.212 0.809- 94 2.37 43 2.38 91 2.38 86 2.39
90 0.254 0.530 0.729- 93 2.37 44 2.39 92 2.39 85 2.40
91 0.418 0.212 0.894- 64 2.37 137 2.38 89 2.38 56 2.39
92 0.420 0.531 0.643- 138 2.38 90 2.39 79 2.41 71 2.43
93 0.251 0.466 0.810- 47 2.37 95 2.37 82 2.37 90 2.37
94 0.251 0.275 0.727- 89 2.37 48 2.37 96 2.37 81 2.37
95 0.418 0.466 0.894- 60 2.36 93 2.37 141 2.37 52 2.37
96 0.418 0.275 0.644- 75 2.37 94 2.37 142 2.37 67 2.37
97 0.585 0.339 0.144- 99 2.37 51 2.37 98 2.37 110 2.37
98 0.585 0.402 0.060- 100 2.37 97 2.37 109 2.37 52 2.37
99 0.751 0.339 0.227- 97 2.37 1 2.37 116 2.37 128 2.37
100 0.751 0.402 0.977- 98 2.37 131 2.37 143 2.37 2 2.37
101 0.587 0.595 0.143- 172 1.70 55 2.38 103 2.38 106 2.39
102 0.582 0.147 0.061- 173 1.69 56 2.38 104 2.38 105 2.39
103 0.755 0.594 0.227- 174 1.69 5 2.37 101 2.38 124 2.39
104 0.748 0.147 0.976- 175 1.69 6 2.38 102 2.38 139 2.39
105 0.584 0.212 0.143- 110 2.36 107 2.38 59 2.38 102 2.39
106 0.585 0.529 0.062- 109 2.36 60 2.38 108 2.39 101 2.39
107 0.751 0.212 0.228- 128 2.37 105 2.38 9 2.38 120 2.39
108 0.751 0.529 0.975- 143 2.36 10 2.38 106 2.39 135 2.40
109 0.585 0.466 0.144- 106 2.36 111 2.37 63 2.37 98 2.37
110 0.585 0.275 0.060- 105 2.36 112 2.37 97 2.37 64 2.37
111 0.751 0.466 0.227- 124 2.35 109 2.37 13 2.37 116 2.37
112 0.751 0.275 0.977- 139 2.37 110 2.37 131 2.37 14 2.37
113 0.585 0.339 0.477- 115 2.37 114 2.37 126 2.37 67 2.37
114 0.585 0.402 0.394- 116 2.37 68 2.37 113 2.37 125 2.37
115 0.751 0.339 0.560- 113 2.37 132 2.37 144 2.37 17 2.37
116 0.751 0.402 0.310- 114 2.37 18 2.37 99 2.37 111 2.37
117 0.590 0.593 0.473- 176 1.71 122 2.37 71 2.38 119 2.38
118 0.581 0.147 0.394- 177 1.70 72 2.38 120 2.38 121 2.39
119 0.756 0.593 0.559- 178 1.70 21 2.38 117 2.38 140 2.39
120 0.748 0.147 0.310- 179 1.70 22 2.38 118 2.38 107 2.39
121 0.584 0.212 0.476- 126 2.36 75 2.38 123 2.38 118 2.39
122 0.587 0.528 0.392- 125 2.36 117 2.37 124 2.37 76 2.38
123 0.751 0.212 0.561- 144 2.37 121 2.38 25 2.38 136 2.39
124 0.754 0.529 0.308- 111 2.35 122 2.37 26 2.39 103 2.39
125 0.585 0.466 0.477- 122 2.36 127 2.37 114 2.37 79 2.37
126 0.585 0.275 0.394- 121 2.36 128 2.37 80 2.37 113 2.37
127 0.751 0.466 0.560- 140 2.36 125 2.37 132 2.37 29 2.37
128 0.751 0.275 0.310- 107 2.37 126 2.37 30 2.37 99 2.37
129 0.585 0.339 0.810- 131 2.37 83 2.37 130 2.37 142 2.37
130 0.585 0.402 0.727- 132 2.37 84 2.37 129 2.37 141 2.37
131 0.751 0.339 0.894- 129 2.37 33 2.37 112 2.37 100 2.37
132 0.751 0.402 0.644- 130 2.37 34 2.37 115 2.37 127 2.37
133 0.585 0.594 0.810- 180 1.70 87 2.38 135 2.38 138 2.39
134 0.581 0.147 0.728- 181 1.69 136 2.38 88 2.38 137 2.39
135 0.753 0.594 0.893- 182 1.70 133 2.38 37 2.38 108 2.40
136 0.748 0.147 0.643- 183 1.70 134 2.38 38 2.38 123 2.39
137 0.584 0.212 0.809- 142 2.37 91 2.38 139 2.38 134 2.39
138 0.586 0.529 0.728- 141 2.36 92 2.38 133 2.39 140 2.39
139 0.751 0.212 0.894- 112 2.37 41 2.38 137 2.38 104 2.39
140 0.752 0.529 0.643- 127 2.36 42 2.38 138 2.39 119 2.39
141 0.585 0.466 0.810- 138 2.36 143 2.37 95 2.37 130 2.37
142 0.585 0.275 0.727- 137 2.37 144 2.37 96 2.37 129 2.37
143 0.751 0.466 0.894- 108 2.36 141 2.37 45 2.37 100 2.37
144 0.751 0.275 0.644- 123 2.37 142 2.37 46 2.37 115 2.37
145 0.724 0.774 0.560- 186 1.63 189 1.65 266 1.85 268 1.91
146 0.610 0.778 0.385- 188 1.65 184 1.67 266 1.86 267 1.90
147 0.459 0.746 0.540- 185 1.62 267 1.87 268 1.87 187 2.10
148 0.925 0.637 0.075- 190 1.00 5 1.70
149 0.908 0.104 0.127- 191 1.00 6 1.69
150 0.093 0.640 0.281- 192 0.99 7 1.66
151 0.075 0.104 0.910- 193 1.00 8 1.69
152 0.933 0.637 0.411- 194 1.00 21 1.69
153 0.908 0.104 0.460- 195 1.00 22 1.70
154 0.098 0.636 0.627- 196 1.00 23 1.70
155 0.075 0.104 0.244- 197 1.00 24 1.69
156 0.929 0.637 0.743- 198 1.00 37 1.70
157 0.908 0.104 0.793- 199 1.00 38 1.69
158 0.093 0.637 0.961- 200 1.00 39 1.69
159 0.075 0.104 0.577- 201 1.00 40 1.69
160 0.261 0.637 0.075- 202 1.00 53 1.70
161 0.241 0.104 0.127- 203 1.00 54 1.69
162 0.422 0.637 0.292- 204 1.00 55 1.70
163 0.408 0.104 0.910- 205 1.00 56 1.69
164 0.266 0.639 0.417- 206 0.98 69 1.72
165 0.241 0.104 0.460- 207 1.00 70 1.69
166 0.423 0.646 0.604- 71 1.65
167 0.408 0.104 0.244- 209 1.00 72 1.69
168 0.262 0.640 0.755- 210 0.99 85 1.66
169 0.241 0.104 0.793- 211 1.00 86 1.69
170 0.429 0.637 0.962- 212 1.01 87 1.70
171 0.408 0.104 0.577- 213 1.00 88 1.70
172 0.594 0.637 0.077- 214 1.01 101 1.70
173 0.575 0.104 0.127- 215 1.00 102 1.69
174 0.766 0.637 0.292- 216 1.00 103 1.69
175 0.741 0.104 0.910- 217 1.00 104 1.69
176 0.595 0.636 0.408- 218 1.00 117 1.71
177 0.575 0.104 0.460- 219 1.00 118 1.70
178 0.759 0.636 0.627- 220 1.00 119 1.70
179 0.742 0.104 0.244- 221 1.00 120 1.70
180 0.589 0.637 0.744- 222 0.99 133 1.70
181 0.575 0.104 0.793- 223 1.00 134 1.69
182 0.760 0.637 0.959- 224 1.00 135 1.70
183 0.741 0.104 0.577- 225 1.00 136 1.70
184 0.593 0.831 0.362- 279 1.44 146 1.67
185 0.412 0.780 0.609- 271 1.43 147 1.62
186 0.707 0.823 0.596- 281 1.43 145 1.63
187 0.313 0.706 0.530- 208 1.18 277 1.55 147 2.10
188 0.639 0.748 0.304- 275 1.43 146 1.65
189 0.848 0.758 0.602- 269 1.44 145 1.65
190 0.860 0.639 0.035- 148 1.00
191 0.973 0.102 0.167- 149 1.00
192 0.044 0.641 0.330- 150 0.99
193 0.140 0.102 0.871- 151 1.00
194 0.871 0.639 0.369- 152 1.00
195 0.973 0.102 0.500- 153 1.00
196 0.034 0.639 0.668- 154 1.00
197 0.140 0.102 0.204- 155 1.00
198 0.863 0.639 0.703- 156 1.00
199 0.973 0.102 0.833- 157 1.00
200 0.027 0.639 0.001- 158 1.00
201 0.140 0.102 0.537- 159 1.00
202 0.195 0.639 0.036- 160 1.00
203 0.307 0.102 0.167- 161 1.00
204 0.354 0.640 0.329- 162 1.00
205 0.473 0.102 0.871- 163 1.00
206 0.272 0.666 0.446- 164 0.98
207 0.307 0.102 0.500- 165 1.00
208 0.341 0.676 0.571- 187 1.18
209 0.473 0.102 0.204- 167 1.00
210 0.211 0.641 0.707- 168 0.99
211 0.307 0.102 0.833- 169 1.00
212 0.363 0.639 0.001- 170 1.01
213 0.473 0.102 0.537- 171 1.00
214 0.529 0.639 0.037- 172 1.01
215 0.640 0.102 0.167- 173 1.00
216 0.700 0.640 0.331- 174 1.00
217 0.807 0.102 0.871- 175 1.00
218 0.529 0.638 0.369- 176 1.00
219 0.640 0.102 0.500- 177 1.00
220 0.692 0.637 0.666- 178 1.00
221 0.807 0.102 0.204- 179 1.00
222 0.519 0.642 0.711- 180 0.99
223 0.640 0.102 0.833- 181 1.00
224 0.695 0.639 0.999- 182 1.00
225 0.807 0.102 0.537- 183 1.00
226 0.797 0.765 0.725- 269 1.10
227 0.924 0.734 0.705- 269 1.10
228 0.972 0.807 0.766- 270 1.10
229 0.897 0.834 0.685- 270 1.10
230 0.025 0.804 0.664- 270 1.10
231 0.321 0.834 0.565- 271 1.10
232 0.236 0.790 0.605- 271 1.10
233 0.237 0.851 0.704- 272 1.10
234 0.392 0.848 0.708- 272 1.10
235 0.305 0.803 0.746- 272 1.11
236 0.294 0.790 0.451- 273 1.10
237 0.401 0.830 0.436- 273 1.10
238 0.262 0.826 0.320- 274 1.10
239 0.301 0.770 0.302- 274 1.10
240 0.404 0.813 0.287- 274 1.10
241 0.522 0.721 0.224- 275 1.10
242 0.529 0.780 0.222- 275 1.11
243 0.626 0.747 0.100- 276 1.10
244 0.724 0.719 0.165- 276 1.10
245 0.726 0.777 0.161- 276 1.10
246 0.142 0.695 0.570- 277 1.10
247 0.190 0.749 0.590- 277 1.09
248 0.033 0.747 0.491- 278 1.12
249 0.119 0.714 0.423- 278 1.09
250 0.159 0.770 0.446- 278 1.10
251 0.767 0.849 0.352- 279 1.11
252 0.690 0.844 0.257- 279 1.11
253 0.724 0.923 0.291- 280 1.10
254 0.653 0.915 0.387- 280 1.10
255 0.574 0.911 0.293- 280 1.10
256 0.601 0.856 0.511- 281 1.11
257 0.550 0.854 0.614- 281 1.11
258 0.717 0.902 0.658- 282 1.10
259 0.629 0.928 0.581- 282 1.10
260 0.766 0.903 0.554- 282 1.11
261 0.774 0.737 0.436- 266 1.10
262 0.809 0.793 0.428- 266 1.10
263 0.442 0.733 0.398- 267 1.11
264 0.639 0.703 0.570- 268 1.10
265 0.591 0.734 0.656- 268 1.11
266 0.742 0.770 0.449- 262 1.10 261 1.10 145 1.85 146 1.86
267 0.465 0.763 0.431- 263 1.11 273 1.55 147 1.87 146 1.90
268 0.602 0.734 0.589- 264 1.10 265 1.11 147 1.87 145 1.91
269 0.876 0.764 0.687- 227 1.10 226 1.10 189 1.44 270 1.52
270 0.947 0.805 0.701- 229 1.10 230 1.10 228 1.10 269 1.52
271 0.315 0.809 0.615- 232 1.10 231 1.10 185 1.43 272 1.50
272 0.312 0.829 0.699- 233 1.10 234 1.10 235 1.11 271 1.50
273 0.370 0.798 0.415- 236 1.10 237 1.10 274 1.52 267 1.55
274 0.332 0.802 0.326- 240 1.10 238 1.10 239 1.10 273 1.52
275 0.581 0.750 0.227- 241 1.10 242 1.11 188 1.43 276 1.52
276 0.670 0.748 0.159- 243 1.10 244 1.10 245 1.10 275 1.52
277 0.189 0.723 0.544- 247 1.09 246 1.10 278 1.52 187 1.55
278 0.123 0.739 0.470- 249 1.09 250 1.10 248 1.12 277 1.52
279 0.683 0.855 0.321- 252 1.11 251 1.11 184 1.44 280 1.52
280 0.657 0.904 0.323- 253 1.10 254 1.10 255 1.10 279 1.52
281 0.628 0.857 0.576- 257 1.11 256 1.11 186 1.43 282 1.52
282 0.689 0.900 0.594- 259 1.10 258 1.10 260 1.11 281 1.52
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)
0.917884860 0.338871970 0.143592560
0.917884860 0.402331430 0.060259230
0.084551530 0.338871970 0.226925890
0.084551530 0.402331430 0.976925890
0.920004040 0.593698850 0.140724420
0.914867450 0.146799610 0.060873610
0.086465480 0.595107420 0.224490250
0.081550980 0.146761150 0.976179660
0.917304090 0.211744290 0.142683970
0.916918640 0.528905120 0.060231070
0.083969940 0.211727590 0.227755610
0.083835490 0.529033790 0.976388320
0.917884860 0.465790890 0.143592560
0.917884860 0.275412510 0.060259230
0.084551530 0.465790890 0.226925890
0.084551530 0.275412510 0.976925890
0.917884860 0.338871970 0.476925890
0.917884860 0.402331430 0.393592560
0.084551530 0.338871970 0.560259230
0.084551530 0.402331430 0.310259230
0.924448670 0.594215120 0.476462260
0.914674110 0.146778950 0.394225900
0.090362040 0.593360700 0.561573020
0.081381080 0.146769020 0.309533830
0.917370320 0.211730020 0.475993740
0.919963920 0.529464330 0.394081080
0.084009590 0.211744430 0.561086890
0.085899900 0.530339500 0.308291770
0.917884860 0.465790890 0.476925890
0.917884860 0.275412510 0.393592560
0.084551530 0.465790890 0.560259230
0.084551530 0.275412510 0.310259230
0.917884860 0.338871970 0.810259230
0.917884860 0.402331430 0.726925890
0.084551530 0.338871970 0.893592560
0.084551530 0.402331430 0.643592560
0.921217110 0.594223920 0.809646250
0.914695220 0.146779930 0.727515210
0.086713820 0.593893750 0.895518170
0.081302600 0.146826390 0.642880630
0.917699270 0.211723910 0.809359880
0.918939070 0.529367160 0.727679790
0.084396780 0.211734310 0.894431560
0.086623900 0.529118330 0.643844330
0.917884860 0.465790890 0.810259230
0.917884860 0.275412510 0.726925890
0.084551530 0.465790890 0.893592560
0.084551530 0.275412510 0.643592560
0.251218190 0.338871970 0.143592560
0.251218190 0.402331430 0.060259230
0.417884860 0.338871970 0.226925890
0.417884860 0.402331430 0.976925890
0.253209980 0.593955290 0.140929800
0.248191060 0.146782010 0.060872930
0.418913130 0.594359510 0.226209130
0.414880440 0.146757810 0.976185550
0.250633010 0.211736910 0.142667360
0.251254700 0.528998800 0.060472880
0.417276500 0.211735650 0.227753800
0.418617920 0.528881110 0.977002270
0.251218190 0.465790890 0.143592560
0.251218190 0.275412510 0.060259230
0.417884860 0.465790890 0.226925890
0.417884860 0.275412510 0.976925890
0.251218190 0.338871970 0.476925890
0.251218190 0.402331430 0.393592560
0.417884860 0.338871970 0.560259230
0.417884860 0.402331430 0.310259230
0.259329840 0.593309620 0.478813050
0.247990190 0.146794610 0.394200210
0.426654630 0.597053490 0.560424290
0.414721690 0.146782500 0.309530660
0.250673340 0.211739200 0.476010640
0.252171330 0.530206900 0.393558090
0.417372950 0.211766750 0.561034850
0.418948010 0.529582260 0.308567780
0.251218190 0.465790890 0.476925890
0.251218190 0.275412510 0.393592560
0.417884860 0.465790890 0.560259230
0.417884860 0.275412510 0.310259230
0.251218190 0.338871970 0.810259230
0.251218190 0.402331430 0.726925890
0.417884860 0.338871970 0.893592560
0.417884860 0.402331430 0.643592560
0.253963430 0.594717290 0.812642880
0.248031370 0.146785740 0.727514990
0.420467000 0.593638350 0.896348240
0.414657620 0.146871420 0.642873790
0.251016390 0.211722930 0.809371700
0.253530630 0.530172250 0.728750550
0.417723080 0.211730170 0.894436230
0.420186570 0.531064740 0.643051570
0.251218190 0.465790890 0.810259230
0.251218190 0.275412510 0.726925890
0.417884860 0.465790890 0.893592560
0.417884860 0.275412510 0.643592560
0.584551530 0.338871970 0.143592560
0.584551530 0.402331430 0.060259230
0.751218190 0.338871970 0.226925890
0.751218190 0.402331430 0.976925890
0.587476360 0.594594620 0.143395650
0.581524990 0.146807130 0.060876080
0.755471040 0.594249530 0.226823190
0.748216430 0.146780100 0.976180330
0.583968520 0.211752110 0.142700080
0.585120410 0.529496440 0.061640770
0.750638420 0.211737690 0.227767000
0.750769180 0.529464600 0.975455710
0.584551530 0.465790890 0.143592560
0.584551530 0.275412510 0.060259230
0.751218190 0.465790890 0.226925890
0.751218190 0.275412510 0.976925890
0.584551530 0.338871970 0.476925890
0.584551530 0.402331430 0.393592560
0.751218190 0.338871970 0.560259230
0.751218190 0.402331430 0.310259230
0.590306180 0.592672360 0.473193030
0.581327890 0.146792220 0.394210210
0.755865850 0.593386350 0.559293640
0.748065420 0.146788290 0.309542820
0.584046140 0.211734310 0.475970660
0.587070320 0.528447230 0.391943400
0.750696010 0.211764580 0.561063610
0.753728090 0.529311400 0.308451650
0.584551530 0.465790890 0.476925890
0.584551530 0.275412510 0.393592560
0.751218190 0.465790890 0.560259230
0.751218190 0.275412510 0.310259230
0.584551530 0.338871970 0.810259230
0.584551530 0.402331430 0.726925890
0.751218190 0.338871970 0.893592560
0.751218190 0.402331430 0.643592560
0.585276090 0.593841240 0.810431300
0.581380010 0.146785480 0.727506390
0.753411580 0.594486140 0.893343100
0.747991900 0.146857670 0.642852800
0.584334650 0.211718720 0.809360060
0.585807500 0.529257690 0.728091540
0.751046370 0.211742670 0.894400170
0.752447870 0.529188120 0.642710200
0.584551530 0.465790890 0.810259230
0.584551530 0.275412510 0.726925890
0.751218190 0.465790890 0.893592560
0.751218190 0.275412510 0.643592560
0.724262690 0.773522960 0.560414670
0.610451960 0.778368940 0.385253980
0.459347430 0.746160780 0.540028670
0.925475950 0.636791850 0.075404540
0.908148130 0.104016690 0.126725560
0.092540020 0.640359890 0.280754310
0.074718540 0.103963690 0.910386940
0.933271650 0.637091080 0.411297720
0.908108380 0.103991090 0.460097740
0.097926410 0.636408740 0.627067040
0.074824170 0.103986800 0.243677320
0.928815510 0.636932140 0.743238540
0.908045740 0.103941120 0.793243080
0.092555130 0.636910850 0.960884520
0.074740260 0.104043630 0.577007590
0.261072550 0.636898590 0.075327490
0.241471830 0.104010100 0.126734860
0.422086380 0.637342550 0.291958810
0.408083920 0.103958630 0.910392320
0.266193710 0.638708500 0.417094920
0.241439830 0.104027660 0.460112400
0.423493710 0.645777710 0.604306620
0.408172220 0.104004840 0.243658990
0.261785070 0.639582800 0.755313660
0.241432750 0.103937150 0.793229740
0.428952450 0.636613710 0.961791110
0.408088710 0.104099020 0.576955370
0.594474490 0.637227500 0.077174890
0.574842080 0.104037300 0.126754850
0.765720950 0.637045470 0.292234410
0.741376290 0.103979810 0.910392960
0.595250090 0.636234750 0.407713920
0.574784520 0.104009290 0.460104680
0.758742690 0.635583280 0.627222740
0.741538040 0.104015020 0.243638050
0.588797380 0.636770020 0.744232180
0.574743780 0.103928520 0.793196570
0.759756080 0.637437780 0.958926990
0.741391960 0.104079680 0.576947850
0.593080280 0.831206420 0.362180890
0.411847170 0.779934690 0.608708390
0.706625130 0.823131970 0.595997460
0.312925580 0.706085270 0.530243040
0.639338610 0.748428910 0.304212330
0.847572470 0.758262850 0.602040440
0.860399620 0.639085950 0.035363750
0.973487700 0.101766690 0.166528390
0.044274060 0.641403620 0.330482200
0.140016250 0.101673170 0.870575940
0.870651860 0.638952180 0.369419220
0.973409800 0.101800180 0.499973680
0.034367680 0.638576810 0.668309800
0.140131750 0.101781780 0.203821980
0.863391550 0.638862400 0.703480980
0.973330460 0.101695700 0.833079540
0.027194120 0.639140350 0.000859970
0.140066980 0.101848130 0.537169790
0.195252120 0.639384150 0.035796590
0.306805460 0.101758970 0.166541360
0.353573860 0.639969370 0.328782000
0.473373960 0.101674260 0.870573000
0.272434780 0.666467600 0.446375030
0.306750710 0.101865710 0.499991470
0.340515860 0.675800260 0.570884700
0.473475510 0.101826770 0.203790970
0.211103840 0.640559800 0.706854780
0.306702840 0.101708040 0.833081990
0.362885240 0.639122890 0.001229810
0.473427950 0.101919890 0.537112790
0.529185830 0.639007980 0.036927090
0.640176640 0.101821880 0.166576850
0.699928280 0.640394280 0.331229810
0.806670750 0.101692750 0.870573660
0.528626010 0.638143950 0.369040350
0.640084310 0.101880210 0.500007820
0.691895390 0.636888390 0.665879640
0.806845850 0.101861750 0.203763710
0.518870190 0.642155370 0.710702100
0.640007520 0.101688650 0.833050170
0.694862270 0.639467800 0.999125700
0.806751070 0.101886190 0.537127140
0.796729620 0.764925060 0.724529710
0.924414620 0.734363580 0.704981620
0.972227800 0.806840440 0.765785420
0.897036260 0.834413740 0.685306090
0.025346870 0.804276580 0.663558410
0.321068920 0.833519130 0.565317020
0.235800130 0.790250450 0.604527240
0.237451480 0.850606720 0.704335620
0.392288920 0.847576970 0.708149010
0.305378560 0.802965130 0.745858580
0.293835080 0.790461090 0.451175900
0.400959150 0.830275260 0.436133970
0.262253320 0.826096870 0.320210890
0.301115740 0.770359580 0.302338410
0.403823280 0.813278060 0.287486000
0.522442170 0.721304740 0.223516280
0.528514050 0.779772750 0.221996570
0.626386140 0.746814140 0.099698950
0.724495170 0.718569490 0.164959280
0.726187300 0.777113350 0.160976500
0.142128680 0.695169150 0.569691390
0.189583780 0.749047890 0.590058010
0.033321490 0.746714990 0.490627710
0.118915550 0.713865930 0.422836810
0.159493640 0.770068790 0.445524820
0.766681700 0.848627290 0.352005170
0.690099490 0.844107250 0.257161990
0.724404990 0.922555340 0.290797040
0.653284190 0.915363970 0.387137900
0.573815120 0.910668420 0.293272970
0.600784330 0.855740750 0.511153930
0.550194970 0.854359310 0.614383240
0.716948130 0.901660560 0.657839160
0.629087340 0.927591260 0.581112190
0.765947260 0.903424350 0.554401770
0.773772180 0.736775470 0.436376110
0.808534570 0.793000190 0.427614700
0.441644460 0.732560800 0.398006180
0.638980700 0.702696680 0.570498630
0.590594720 0.734331950 0.655743240
0.741647320 0.770096630 0.448731570
0.464916020 0.763072300 0.430575950
0.602095430 0.734324890 0.588843290
0.875673710 0.763790830 0.686952750
0.946760840 0.804936390 0.701151450
0.315285200 0.808983370 0.614648170
0.312349680 0.828729800 0.698515950
0.370427800 0.798139480 0.414692620
0.332435050 0.801994870 0.326058160
0.581369590 0.749696050 0.227015980
0.670127310 0.747972310 0.159098210
0.188717990 0.723323710 0.544290280
0.122761170 0.739357230 0.469704360
0.683307980 0.855272430 0.321268660
0.657034250 0.903988320 0.323369540
0.628045540 0.857487620 0.575906050
0.688838930 0.900458270 0.593569090
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
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----------------------------------------------------------------------------------------
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= 636
number of dos NEDOS = 301 number of ions NIONS = 282
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 = 147 42 76 17
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 = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 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 = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 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 = 984.0000 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 = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.39E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 20.56 138.76
Fermi-wavevector in a.u.,A,eV,Ry = 0.906351 1.712755 11.176804 0.821472
Thomas-Fermi vector in A = 2.030028
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
--------------------------------------------------------------------------------------------------------
Static calculation
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 144
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)
0.91788486 0.33887197 0.14359256
0.91788486 0.40233143 0.06025923
0.08455153 0.33887197 0.22692589
0.08455153 0.40233143 0.97692589
0.92000404 0.59369885 0.14072442
0.91486745 0.14679961 0.06087361
0.08646548 0.59510742 0.22449025
0.08155098 0.14676115 0.97617966
0.91730409 0.21174429 0.14268397
0.91691864 0.52890512 0.06023107
0.08396994 0.21172759 0.22775561
0.08383549 0.52903379 0.97638832
0.91788486 0.46579089 0.14359256
0.91788486 0.27541251 0.06025923
0.08455153 0.46579089 0.22692589
0.08455153 0.27541251 0.97692589
0.91788486 0.33887197 0.47692589
0.91788486 0.40233143 0.39359256
0.08455153 0.33887197 0.56025923
0.08455153 0.40233143 0.31025923
0.92444867 0.59421512 0.47646226
0.91467411 0.14677895 0.39422590
0.09036204 0.59336070 0.56157302
0.08138108 0.14676902 0.30953383
0.91737032 0.21173002 0.47599374
0.91996392 0.52946433 0.39408108
0.08400959 0.21174443 0.56108689
0.08589990 0.53033950 0.30829177
0.91788486 0.46579089 0.47692589
0.91788486 0.27541251 0.39359256
0.08455153 0.46579089 0.56025923
0.08455153 0.27541251 0.31025923
0.91788486 0.33887197 0.81025923
0.91788486 0.40233143 0.72692589
0.08455153 0.33887197 0.89359256
0.08455153 0.40233143 0.64359256
0.92121711 0.59422392 0.80964625
0.91469522 0.14677993 0.72751521
0.08671382 0.59389375 0.89551817
0.08130260 0.14682639 0.64288063
0.91769927 0.21172391 0.80935988
0.91893907 0.52936716 0.72767979
0.08439678 0.21173431 0.89443156
0.08662390 0.52911833 0.64384433
0.91788486 0.46579089 0.81025923
0.91788486 0.27541251 0.72692589
0.08455153 0.46579089 0.89359256
0.08455153 0.27541251 0.64359256
0.25121819 0.33887197 0.14359256
0.25121819 0.40233143 0.06025923
0.41788486 0.33887197 0.22692589
0.41788486 0.40233143 0.97692589
0.25320998 0.59395529 0.14092980
0.24819106 0.14678201 0.06087293
0.41891313 0.59435951 0.22620913
0.41488044 0.14675781 0.97618555
0.25063301 0.21173691 0.14266736
0.25125470 0.52899880 0.06047288
0.41727650 0.21173565 0.22775380
0.41861792 0.52888111 0.97700227
0.25121819 0.46579089 0.14359256
0.25121819 0.27541251 0.06025923
0.41788486 0.46579089 0.22692589
0.41788486 0.27541251 0.97692589
0.25121819 0.33887197 0.47692589
0.25121819 0.40233143 0.39359256
0.41788486 0.33887197 0.56025923
0.41788486 0.40233143 0.31025923
0.25932984 0.59330962 0.47881305
0.24799019 0.14679461 0.39420021
0.42665463 0.59705349 0.56042429
0.41472169 0.14678250 0.30953066
0.25067334 0.21173920 0.47601064
0.25217133 0.53020690 0.39355809
0.41737295 0.21176675 0.56103485
0.41894801 0.52958226 0.30856778
0.25121819 0.46579089 0.47692589
0.25121819 0.27541251 0.39359256
0.41788486 0.46579089 0.56025923
0.41788486 0.27541251 0.31025923
0.25121819 0.33887197 0.81025923
0.25121819 0.40233143 0.72692589
0.41788486 0.33887197 0.89359256
0.41788486 0.40233143 0.64359256
0.25396343 0.59471729 0.81264288
0.24803137 0.14678574 0.72751499
0.42046700 0.59363835 0.89634824
0.41465762 0.14687142 0.64287379
0.25101639 0.21172293 0.80937170
0.25353063 0.53017225 0.72875055
0.41772308 0.21173017 0.89443623
0.42018657 0.53106474 0.64305157
0.25121819 0.46579089 0.81025923
0.25121819 0.27541251 0.72692589
0.41788486 0.46579089 0.89359256
0.41788486 0.27541251 0.64359256
0.58455153 0.33887197 0.14359256
0.58455153 0.40233143 0.06025923
0.75121819 0.33887197 0.22692589
0.75121819 0.40233143 0.97692589
0.58747636 0.59459462 0.14339565
0.58152499 0.14680713 0.06087608
0.75547104 0.59424953 0.22682319
0.74821643 0.14678010 0.97618033
0.58396852 0.21175211 0.14270008
0.58512041 0.52949644 0.06164077
0.75063842 0.21173769 0.22776700
0.75076918 0.52946460 0.97545571
0.58455153 0.46579089 0.14359256
0.58455153 0.27541251 0.06025923
0.75121819 0.46579089 0.22692589
0.75121819 0.27541251 0.97692589
0.58455153 0.33887197 0.47692589
0.58455153 0.40233143 0.39359256
0.75121819 0.33887197 0.56025923
0.75121819 0.40233143 0.31025923
0.59030618 0.59267236 0.47319303
0.58132789 0.14679222 0.39421021
0.75586585 0.59338635 0.55929364
0.74806542 0.14678829 0.30954282
0.58404614 0.21173431 0.47597066
0.58707032 0.52844723 0.39194340
0.75069601 0.21176458 0.56106361
0.75372809 0.52931140 0.30845165
0.58455153 0.46579089 0.47692589
0.58455153 0.27541251 0.39359256
0.75121819 0.46579089 0.56025923
0.75121819 0.27541251 0.31025923
0.58455153 0.33887197 0.81025923
0.58455153 0.40233143 0.72692589
0.75121819 0.33887197 0.89359256
0.75121819 0.40233143 0.64359256
0.58527609 0.59384124 0.81043130
0.58138001 0.14678548 0.72750639
0.75341158 0.59448614 0.89334310
0.74799190 0.14685767 0.64285280
0.58433465 0.21171872 0.80936006
0.58580750 0.52925769 0.72809154
0.75104637 0.21174267 0.89440017
0.75244787 0.52918812 0.64271020
0.58455153 0.46579089 0.81025923
0.58455153 0.27541251 0.72692589
0.75121819 0.46579089 0.89359256
0.75121819 0.27541251 0.64359256
0.72426269 0.77352296 0.56041467
0.61045196 0.77836894 0.38525398
0.45934743 0.74616078 0.54002867
0.92547595 0.63679185 0.07540454
0.90814813 0.10401669 0.12672556
0.09254002 0.64035989 0.28075431
0.07471854 0.10396369 0.91038694
0.93327165 0.63709108 0.41129772
0.90810838 0.10399109 0.46009774
0.09792641 0.63640874 0.62706704
0.07482417 0.10398680 0.24367732
0.92881551 0.63693214 0.74323854
0.90804574 0.10394112 0.79324308
0.09255513 0.63691085 0.96088452
0.07474026 0.10404363 0.57700759
0.26107255 0.63689859 0.07532749
0.24147183 0.10401010 0.12673486
0.42208638 0.63734255 0.29195881
0.40808392 0.10395863 0.91039232
0.26619371 0.63870850 0.41709492
0.24143983 0.10402766 0.46011240
0.42349371 0.64577771 0.60430662
0.40817222 0.10400484 0.24365899
0.26178507 0.63958280 0.75531366
0.24143275 0.10393715 0.79322974
0.42895245 0.63661371 0.96179111
0.40808871 0.10409902 0.57695537
0.59447449 0.63722750 0.07717489
0.57484208 0.10403730 0.12675485
0.76572095 0.63704547 0.29223441
0.74137629 0.10397981 0.91039296
0.59525009 0.63623475 0.40771392
0.57478452 0.10400929 0.46010468
0.75874269 0.63558328 0.62722274
0.74153804 0.10401502 0.24363805
0.58879738 0.63677002 0.74423218
0.57474378 0.10392852 0.79319657
0.75975608 0.63743778 0.95892699
0.74139196 0.10407968 0.57694785
0.59308028 0.83120642 0.36218089
0.41184717 0.77993469 0.60870839
0.70662513 0.82313197 0.59599746
0.31292558 0.70608527 0.53024304
0.63933861 0.74842891 0.30421233
0.84757247 0.75826285 0.60204044
0.86039962 0.63908595 0.03536375
0.97348770 0.10176669 0.16652839
0.04427406 0.64140362 0.33048220
0.14001625 0.10167317 0.87057594
0.87065186 0.63895218 0.36941922
0.97340980 0.10180018 0.49997368
0.03436768 0.63857681 0.66830980
0.14013175 0.10178178 0.20382198
0.86339155 0.63886240 0.70348098
0.97333046 0.10169570 0.83307954
0.02719412 0.63914035 0.00085997
0.14006698 0.10184813 0.53716979
0.19525212 0.63938415 0.03579659
0.30680546 0.10175897 0.16654136
0.35357386 0.63996937 0.32878200
0.47337396 0.10167426 0.87057300
0.27243478 0.66646760 0.44637503
0.30675071 0.10186571 0.49999147
0.34051586 0.67580026 0.57088470
0.47347551 0.10182677 0.20379097
0.21110384 0.64055980 0.70685478
0.30670284 0.10170804 0.83308199
0.36288524 0.63912289 0.00122981
0.47342795 0.10191989 0.53711279
0.52918583 0.63900798 0.03692709
0.64017664 0.10182188 0.16657685
0.69992828 0.64039428 0.33122981
0.80667075 0.10169275 0.87057366
0.52862601 0.63814395 0.36904035
0.64008431 0.10188021 0.50000782
0.69189539 0.63688839 0.66587964
0.80684585 0.10186175 0.20376371
0.51887019 0.64215537 0.71070210
0.64000752 0.10168865 0.83305017
0.69486227 0.63946780 0.99912570
0.80675107 0.10188619 0.53712714
0.79672962 0.76492506 0.72452971
0.92441462 0.73436358 0.70498162
0.97222780 0.80684044 0.76578542
0.89703626 0.83441374 0.68530609
0.02534687 0.80427658 0.66355841
0.32106892 0.83351913 0.56531702
0.23580013 0.79025045 0.60452724
0.23745148 0.85060672 0.70433562
0.39228892 0.84757697 0.70814901
0.30537856 0.80296513 0.74585858
0.29383508 0.79046109 0.45117590
0.40095915 0.83027526 0.43613397
0.26225332 0.82609687 0.32021089
0.30111574 0.77035958 0.30233841
0.40382328 0.81327806 0.28748600
0.52244217 0.72130474 0.22351628
0.52851405 0.77977275 0.22199657
0.62638614 0.74681414 0.09969895
0.72449517 0.71856949 0.16495928
0.72618730 0.77711335 0.16097650
0.14212868 0.69516915 0.56969139
0.18958378 0.74904789 0.59005801
0.03332149 0.74671499 0.49062771
0.11891555 0.71386593 0.42283681
0.15949364 0.77006879 0.44552482
0.76668170 0.84862729 0.35200517
0.69009949 0.84410725 0.25716199
0.72440499 0.92255534 0.29079704
0.65328419 0.91536397 0.38713790
0.57381512 0.91066842 0.29327297
0.60078433 0.85574075 0.51115393
0.55019497 0.85435931 0.61438324
0.71694813 0.90166056 0.65783916
0.62908734 0.92759126 0.58111219
0.76594726 0.90342435 0.55440177
0.77377218 0.73677547 0.43637611
0.80853457 0.79300019 0.42761470
0.44164446 0.73256080 0.39800618
0.63898070 0.70269668 0.57049863
0.59059472 0.73433195 0.65574324
0.74164732 0.77009663 0.44873157
0.46491602 0.76307230 0.43057595
0.60209543 0.73432489 0.58884329
0.87567371 0.76379083 0.68695275
0.94676084 0.80493639 0.70115145
0.31528520 0.80898337 0.61464817
0.31234968 0.82872980 0.69851595
0.37042780 0.79813948 0.41469262
0.33243505 0.80199487 0.32605816
0.58136959 0.74969605 0.22701598
0.67012731 0.74797231 0.15909821
0.18871799 0.72332371 0.54429028
0.12276117 0.73935723 0.46970436
0.68330798 0.85527243 0.32126866
0.65703425 0.90398832 0.32336954
0.62804554 0.85748762 0.57590605
0.68883893 0.90045827 0.59356909
position of ions in cartesian coordinates (Angst):
10.64818951 10.32465630 2.35578098
10.64818951 12.25812136 0.98861353
0.98086454 10.32465630 3.72294842
0.98086454 12.25812136 16.02745592
10.67277367 18.08865033 2.30872624
10.61318517 4.47264941 0.99869305
1.00306788 18.13156624 3.68298929
0.94605579 4.47147763 16.01521326
10.64145211 6.45136574 2.34087464
10.63698059 16.11453310 0.98815154
0.97411764 6.45085693 3.73656082
0.97255791 16.11845338 16.01863654
10.64818951 14.19158642 2.35578098
10.64818951 8.39119124 0.98861353
0.98086454 14.19158642 3.72294842
0.98086454 8.39119124 16.02745592
10.64818951 10.32465630 7.82445092
10.64818951 12.25812136 6.45728348
0.98086454 10.32465630 9.19161853
0.98086454 12.25812136 5.09011603
10.72433489 18.10437990 7.81684460
10.61094227 4.47201995 6.46767406
1.04827105 18.07834767 9.21317258
0.94408482 4.47171741 5.07821511
10.64222043 6.45093096 7.80915806
10.67230824 16.13157096 6.46529814
0.97457761 6.45137000 9.20519713
0.99650670 16.15823539 5.05783786
10.64818951 14.19158642 7.82445092
10.64818951 8.39119124 6.45728348
0.98086454 14.19158642 9.19161853
0.98086454 8.39119124 5.09011603
10.64818951 10.32465630 13.29312103
10.64818951 12.25812136 11.92595342
0.98086454 10.32465630 14.66028848
0.98086454 12.25812136 10.55878598
10.68684624 18.10464801 13.28306447
10.61118716 4.47204981 11.93562181
1.00594882 18.09458848 14.69188005
0.94317439 4.47346534 10.54710604
10.64603651 6.45074481 13.27836628
10.66041917 16.12861041 11.93832191
0.97906932 6.45106167 14.67405312
1.00490567 16.12102913 10.56291652
10.64818951 14.19158642 13.29312103
10.64818951 8.39119124 11.92595342
0.98086454 14.19158642 14.66028848
0.98086454 8.39119124 10.55878598
2.91432947 10.32465630 2.35578098
2.91432947 12.25812136 0.98861353
4.84779451 10.32465630 3.72294842
4.84779451 12.25812136 16.02745592
2.93743580 18.09646347 2.31209571
2.87921237 4.47211318 0.99868190
4.85972325 18.10877913 3.71118925
4.81294086 4.47137586 16.01530990
2.90754092 6.45114089 2.34060213
2.91475301 16.11738732 0.99211867
4.84073705 6.45110250 3.73653112
4.85629858 16.11380157 16.02870901
2.91432947 14.19158642 2.35578098
2.91432947 8.39119124 0.98861353
4.84779451 14.19158642 3.72294842
4.84779451 8.39119124 16.02745592
2.91432947 10.32465630 7.82445092
2.91432947 12.25812136 6.45728348
4.84779451 10.32465630 9.19161853
4.84779451 12.25812136 5.09011603
3.00843101 18.07679138 7.85541169
2.87688212 4.47249707 6.46725259
4.94953077 18.19085856 9.19432651
4.81109923 4.47212811 5.07816310
2.90800878 6.45121066 7.80943532
2.92538664 16.15419537 6.45671796
4.84185594 6.45205004 9.20434336
4.86012788 16.13516401 5.06236608
2.91432947 14.19158642 7.82445092
2.91432947 8.39119124 6.45728348
4.84779451 14.19158642 9.19161853
4.84779451 8.39119124 5.09011603
2.91432947 10.32465630 13.29312103
2.91432947 12.25812136 11.92595342
4.84779451 10.32465630 14.66028848
4.84779451 12.25812136 10.55878598
2.94617642 18.11967987 13.33222722
2.87735984 4.47222683 11.93561820
4.87774937 18.08680703 14.70549819
4.81035597 4.47483730 10.54699383
2.91198843 6.45071495 13.27856020
2.94115560 16.15313966 11.95588881
4.84591773 6.45093554 14.67412973
4.87449616 16.18033180 10.54991049
2.91432947 14.19158642 13.29312103
2.91432947 8.39119124 11.92595342
4.84779451 14.19158642 14.66028848
4.84779451 8.39119124 10.55878598
6.78125954 10.32465630 2.35578098
6.78125954 12.25812136 0.98861353
8.71472447 10.32465630 3.72294842
8.71472447 12.25812136 16.02745592
6.81518988 18.11594240 2.35255047
6.74614929 4.47287853 0.99873358
8.76406089 18.10542829 3.72126352
8.67990168 4.47205499 16.01522426
6.77449617 6.45160400 2.34113894
6.78785900 16.13254927 1.01127909
8.70799868 6.45116465 3.73674768
8.70951560 16.13157918 16.00333613
6.78125954 14.19158642 2.35578098
6.78125954 8.39119124 0.98861353
8.71472447 14.19158642 3.72294842
8.71472447 8.39119124 16.02745592
6.78125954 10.32465630 7.82445092
6.78125954 12.25812136 6.45728348
8.71472447 10.32465630 9.19161853
8.71472447 12.25812136 5.09011603
6.84801803 18.05737552 7.76320958
6.74386277 4.47242426 6.46741665
8.76864099 18.07912916 9.17577705
8.67814984 4.47230452 5.07836260
6.77539662 6.45106167 7.80877941
6.81047950 16.10058224 6.43022734
8.70866677 6.45198393 9.20481520
8.74384129 16.12691153 5.06046085
6.78125954 14.19158642 7.82445092
6.78125954 8.39119124 6.45728348
8.71472447 14.19158642 9.19161853
8.71472447 8.39119124 5.09011603
6.78125954 10.32465630 13.29312103
6.78125954 12.25812136 11.92595342
8.71472447 10.32465630 14.66028848
8.71472447 12.25812136 10.55878598
6.78966501 18.09298862 13.29594401
6.74446741 4.47221890 11.93547711
8.74016952 18.11263726 14.65619583
8.67729695 4.47441837 10.54664947
6.77874356 6.45058668 13.27836924
6.79582979 16.12527511 11.94507709
8.71273122 6.45131638 14.67353813
8.72898973 16.12315547 10.54430997
6.78125954 14.19158642 13.29312103
6.78125954 8.39119124 11.92595342
8.71472447 14.19158642 14.66028848
8.71472447 8.39119124 10.55878598
8.40201937 23.56748096 9.19416868
7.08172499 23.71512692 6.32048065
5.32879307 22.73381772 8.85971576
10.73625215 19.40159578 1.23708764
10.53523575 3.16915139 2.07906080
1.07353734 19.51030583 4.60605802
0.86679409 3.16753660 14.93581724
10.82668842 19.41071264 6.74775451
10.53477461 3.16837141 7.54836812
1.13602372 19.38992330 10.28766813
0.86801948 3.16824071 3.99777255
10.77499368 19.40587010 12.19357892
10.53404794 3.16684894 13.01395390
1.07371263 19.40522144 15.76428104
0.86704606 3.16997219 9.46639229
3.02864783 19.40484791 1.23582355
2.80126399 3.16895060 2.07921338
4.89653546 19.41837436 4.78987916
4.73409586 3.16738243 14.93590551
3.08805733 19.45999174 6.84286343
2.80089277 3.16948562 7.54860864
4.91286160 19.67537445 9.91426045
4.73512021 3.16879034 3.99747183
3.03691362 19.48662967 12.39168346
2.80081063 3.16672798 13.01373505
4.97618729 19.39616826 15.77915457
4.73415143 3.17165979 9.46553557
6.89637372 19.41486905 1.26613202
6.66862225 3.16977933 2.07954134
8.88296794 19.40932301 4.79440065
8.60055065 3.16802774 14.93591601
6.90537129 19.38462222 6.68895865
6.66795451 3.16892593 7.54848198
8.80201461 19.36477341 10.29022254
8.60242708 3.16910051 3.99712828
6.83051476 19.40093067 12.20988059
6.66748190 3.16646505 13.01319086
8.81377074 19.42127580 15.73216579
8.60073244 3.17107055 9.46541220
6.88019978 25.32496447 5.94194330
4.77775253 23.76283175 9.98647593
8.19740974 25.07895439 9.77794029
3.63018394 21.51280830 8.69917262
7.41683295 22.80292247 4.99091053
9.83251023 23.10254020 9.87708148
9.98131531 19.47149178 0.58017804
11.29322638 3.10059902 2.73206643
0.51361407 19.54210590 5.42189428
1.62429911 3.09774968 14.28267758
10.10024939 19.46741611 6.06069542
11.29232267 3.10161938 8.20257319
0.39869224 19.45597945 10.96429726
1.62563900 3.10105877 3.34390544
10.01602406 19.46468072 11.54131599
11.29140227 3.09843611 13.66751126
0.31547328 19.47314922 0.01410868
1.62488762 3.10308031 8.81281295
2.26507884 19.48057725 0.58727921
3.55918571 3.10036381 2.73227922
4.10173610 19.49840757 5.39400078
5.49151190 3.09778288 14.28262934
3.16045867 20.30574823 7.32323321
3.55855057 3.10361593 8.20286506
3.95025298 20.59009310 9.36594010
5.49268996 3.10242952 3.34339669
2.44897132 19.51639663 11.59666659
3.55799524 3.09881208 13.66755146
4.20975546 19.47261726 0.02017628
5.49213823 3.10526667 8.81187780
6.13897368 19.46911621 0.60582621
7.42655476 3.10228053 2.73286147
8.11972099 19.51135361 5.43415958
9.35801797 3.09834623 14.28264017
6.13247933 19.44279119 6.05447967
7.42548366 3.10405771 8.20313329
8.02653312 19.40453714 10.92442803
9.36004927 3.10349528 3.34294946
6.01930411 19.56501001 11.65978576
7.42459284 3.09822132 13.66702942
8.06095127 19.48312588 16.39166623
9.35894975 3.10423991 8.81211323
9.24269301 23.30552255 11.88664167
10.72393988 22.37438393 11.56593551
11.27861054 24.58258861 12.56348326
10.40632927 25.42268419 11.24313857
0.29404372 24.50447364 10.88634591
3.72465312 25.39542747 9.27459668
2.73546779 24.07712944 9.91787994
2.75462475 25.91604738 11.55533723
4.55086138 25.82373780 11.61789974
3.54263255 24.46451675 12.23656332
3.40871906 24.08354716 7.40199633
4.65144290 25.29659414 7.15521827
3.04234569 25.16928813 5.25338306
3.49318047 23.47109998 4.96016698
4.68466907 24.77872821 4.71649819
6.06074190 21.97651085 3.66701032
6.13118051 23.75789781 3.64207795
7.26657407 22.75372411 1.63566197
8.40471632 21.89317402 2.70632360
8.42434637 23.67687196 2.64098207
1.64880497 21.18021901 9.34636264
2.19932162 22.82178138 9.68049761
0.38655561 22.75070324 8.04924312
1.37951432 21.74986727 6.93706493
1.85025222 23.46224027 7.30928465
8.89411340 25.85573866 5.77500034
8.00569926 25.71802334 4.21900218
8.40367016 28.10815778 4.77081915
7.57861270 27.88905314 6.35138826
6.65670871 27.74599043 4.81143928
6.96957285 26.07246956 8.38599649
6.38269631 26.03038024 10.07957758
8.31716470 27.47154148 10.79251584
7.29791012 28.26159078 9.53373240
8.88559331 27.52528014 9.09552098
8.97636857 22.44786872 7.15919082
9.37963975 24.16090775 7.01545104
5.12342464 22.31945734 6.52969337
7.41268091 21.40956569 9.35960623
6.85136532 22.37342024 10.75813015
8.60369481 23.46308850 7.36189462
5.39339312 23.24907318 7.06403334
6.98478264 22.37320514 9.66056890
10.15850682 23.27096515 11.27015369
10.98317369 24.52457655 11.50309770
3.65755740 24.64787880 10.08392402
3.62350304 25.24950750 11.45985966
4.29725512 24.31749020 6.80345127
3.85650920 24.43495514 5.34931343
6.74434653 22.84152934 3.72442644
7.77400620 22.78901091 2.61016682
2.18927777 22.03802427 8.92963178
1.42412655 22.52652906 7.70597443
7.92691238 26.05820092 5.27073685
7.62211636 27.54246302 5.30520391
7.28582442 26.12569271 9.44832042
7.99107577 27.43491044 9.73810043
--------------------------------------------------------------------------------------------------------
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 1020928. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 24984. kBytes
fftplans : 68112. kBytes
grid : 168528. kBytes
one-center: 866. kBytes
wavefun : 728438. 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 984.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 1372 (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 : 2580
total energy-change (2. order) : 0.4705640E+04 (-0.3418034E+05)
number of electron 984.0000000 magnetization
augmentation part 984.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 27646.83645220
-Hartree energ DENC = -62298.75018300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.71373705
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = 0.02540740
eigenvalues EBANDS = -566.40766675
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4705.64000932 eV
energy without entropy = 4705.61460192 energy(sigma->0) = 4705.63154019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3189
total energy-change (2. order) :-0.5599115E+04 (-0.5349693E+04)
number of electron 984.0000000 magnetization
augmentation part 984.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 27646.83645220
-Hartree energ DENC = -62298.75018300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.71373705
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = 0.01350951
eigenvalues EBANDS = -6165.51113511
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -893.47535693 eV
energy without entropy = -893.48886643 energy(sigma->0) = -893.47986010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2991
total energy-change (2. order) :-0.7269692E+03 (-0.7188884E+03)
number of electron 984.0000000 magnetization
augmentation part 984.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 27646.83645220
-Hartree energ DENC = -62298.75018300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.71373705
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = 0.01313713
eigenvalues EBANDS = -6892.47993868
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1620.44453287 eV
energy without entropy = -1620.45767000 energy(sigma->0) = -1620.44891192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3162
total energy-change (2. order) :-0.3232257E+02 (-0.3218972E+02)
number of electron 984.0000000 magnetization
augmentation part 984.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 27646.83645220
-Hartree energ DENC = -62298.75018300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.71373705
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = 0.01300749
eigenvalues EBANDS = -6924.80237796
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1652.76710180 eV
energy without entropy = -1652.78010929 energy(sigma->0) = -1652.77143763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3441
total energy-change (2. order) :-0.1239528E+01 (-0.1238791E+01)
number of electron 984.0000255 magnetization
augmentation part 2.4765641 magnetization
Broyden mixing:
rms(total) = 0.70620E+01 rms(broyden)= 0.70573E+01
rms(prec ) = 0.72676E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 27646.83645220
-Hartree energ DENC = -62298.75018300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.71373705
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = 0.01300766
eigenvalues EBANDS = -6926.04190607
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1654.00662974 eV
energy without entropy = -1654.01963740 energy(sigma->0) = -1654.01096562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) : 0.9403350E+02 (-0.3269526E+02)
number of electron 984.0000184 magnetization
augmentation part -1.7950627 magnetization
Broyden mixing:
rms(total) = 0.41969E+01 rms(broyden)= 0.41958E+01
rms(prec ) = 0.42459E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1712
1.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 27646.83645220
-Hartree energ DENC = -63369.47400657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.93830491
PAW double counting = 50882.11922301 -48402.78469247
entropy T*S EENTRO = 0.01478806
eigenvalues EBANDS = -5815.53180817
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1559.97312655 eV
energy without entropy = -1559.98791461 energy(sigma->0) = -1559.97805591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2838
total energy-change (2. order) : 0.3230564E+01 (-0.6932673E+01)
number of electron 984.0000170 magnetization
augmentation part -3.6832583 magnetization
Broyden mixing:
rms(total) = 0.18411E+01 rms(broyden)= 0.18406E+01
rms(prec ) = 0.18766E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2711
1.2711 1.2711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 27646.83645220
-Hartree energ DENC = -63714.02611085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 305.07692173
PAW double counting = 77936.52492968 -75461.62993575
entropy T*S EENTRO = 0.01298159
eigenvalues EBANDS = -5490.44641357
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1556.74256249 eV
energy without entropy = -1556.75554409 energy(sigma->0) = -1556.74688969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3441
total energy-change (2. order) : 0.2338825E+01 (-0.1130651E+01)
number of electron 984.0000185 magnetization
augmentation part -2.8697265 magnetization
Broyden mixing:
rms(total) = 0.76999E+00 rms(broyden)= 0.76981E+00
rms(prec ) = 0.79188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
2.2729 1.0675 1.0675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 27646.83645220
-Hartree energ DENC = -63775.82110304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.04255983
PAW double counting = 87527.92428656 -85052.96540056
entropy T*S EENTRO = 0.01244268
eigenvalues EBANDS = -5433.34158726
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.40373710 eV
energy without entropy = -1554.41617979 energy(sigma->0) = -1554.40788466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3153
total energy-change (2. order) : 0.5818659E+00 (-0.3561936E+00)
number of electron 984.0000184 magnetization
augmentation part -2.7497622 magnetization
Broyden mixing:
rms(total) = 0.20446E+00 rms(broyden)= 0.20434E+00
rms(prec ) = 0.21531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4031
2.4505 1.0881 1.0881 0.9854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 27646.83645220
-Hartree energ DENC = -63977.98185983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.51858441
PAW double counting = 95486.62117185 -93013.83219373
entropy T*S EENTRO = 0.01281984
eigenvalues EBANDS = -5243.90545841
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.82187120 eV
energy without entropy = -1553.83469104 energy(sigma->0) = -1553.82614448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2928
total energy-change (2. order) :-0.1785668E-01 (-0.9154576E-01)
number of electron 984.0000180 magnetization
augmentation part -2.9664164 magnetization
Broyden mixing:
rms(total) = 0.14252E+00 rms(broyden)= 0.14243E+00
rms(prec ) = 0.15119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4239
2.2768 1.7094 1.0646 1.0344 1.0344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 27646.83645220
-Hartree energ DENC = -64030.44674379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.21680339
PAW double counting = 96841.78003269 -94369.01790182
entropy T*S EENTRO = 0.01279502
eigenvalues EBANDS = -5194.12977804
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.83972788 eV
energy without entropy = -1553.85252291 energy(sigma->0) = -1553.84399289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3297
total energy-change (2. order) : 0.1216198E-01 (-0.2711229E-01)
number of electron 984.0000181 magnetization
augmentation part -2.9012381 magnetization
Broyden mixing:
rms(total) = 0.58415E-01 rms(broyden)= 0.58348E-01
rms(prec ) = 0.67515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3380
2.4066 1.6750 1.0017 1.0017 1.0472 0.8960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 27646.83645220
-Hartree energ DENC = -64037.15937924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.40308249
PAW double counting = 95956.81920666 -93483.38296428
entropy T*S EENTRO = 0.01270702
eigenvalues EBANDS = -5187.26528323
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.82756590 eV
energy without entropy = -1553.84027292 energy(sigma->0) = -1553.83180158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2991
total energy-change (2. order) : 0.4373182E-02 (-0.5929781E-02)
number of electron 984.0000181 magnetization
augmentation part -2.8715107 magnetization
Broyden mixing:
rms(total) = 0.46358E-01 rms(broyden)= 0.46347E-01
rms(prec ) = 0.54177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4264
2.3355 2.3355 1.0965 1.1493 1.1493 0.9593 0.9593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 27646.83645220
-Hartree energ DENC = -64055.89720090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.06183397
PAW double counting = 96070.75864382 -93597.31941286
entropy T*S EENTRO = 0.01273273
eigenvalues EBANDS = -5169.18485414
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.82319272 eV
energy without entropy = -1553.83592545 energy(sigma->0) = -1553.82743696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3189
total energy-change (2. order) : 0.1208631E-02 (-0.5332289E-02)
number of electron 984.0000181 magnetization
augmentation part -2.8989923 magnetization
Broyden mixing:
rms(total) = 0.25039E-01 rms(broyden)= 0.24999E-01
rms(prec ) = 0.31420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3959
2.5564 2.3227 1.3681 0.9676 1.0712 1.0712 0.9050 0.9050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 27646.83645220
-Hartree energ DENC = -64083.21424868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.61788060
PAW double counting = 96100.25522908 -93626.72235814
entropy T*S EENTRO = 0.01275642
eigenvalues EBANDS = -5142.51630803
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.82198409 eV
energy without entropy = -1553.83474051 energy(sigma->0) = -1553.82623623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3279
total energy-change (2. order) :-0.9792635E-03 (-0.8155753E-03)
number of electron 984.0000181 magnetization
augmentation part -2.8968144 magnetization
Broyden mixing:
rms(total) = 0.19805E-01 rms(broyden)= 0.19800E-01
rms(prec ) = 0.25034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3789
2.7965 2.4535 1.3493 0.9309 0.9309 1.0563 1.0563 0.9549 0.8810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 27646.83645220
-Hartree energ DENC = -64094.20593610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.81424078
PAW double counting = 96058.55464820 -93585.00445853
entropy T*S EENTRO = 0.01276732
eigenvalues EBANDS = -5131.73928968
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.82296335 eV
energy without entropy = -1553.83573067 energy(sigma->0) = -1553.82721912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3054
total energy-change (2. order) :-0.2560126E-02 (-0.5363484E-03)
number of electron 984.0000181 magnetization
augmentation part -2.8926084 magnetization
Broyden mixing:
rms(total) = 0.94684E-02 rms(broyden)= 0.94575E-02
rms(prec ) = 0.14746E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4270
3.0822 2.5220 1.3738 1.3738 0.9380 0.9380 0.9412 0.9412 1.0802 1.0802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 27646.83645220
-Hartree energ DENC = -64104.48632098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.90497520
PAW double counting = 95983.86733824 -93510.28974339
entropy T*S EENTRO = 0.01277542
eigenvalues EBANDS = -5121.57961263
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.82552348 eV
energy without entropy = -1553.83829890 energy(sigma->0) = -1553.82978195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3036
total energy-change (2. order) :-0.5803796E-02 (-0.3403487E-03)
number of electron 984.0000181 magnetization
augmentation part -2.8901665 magnetization
Broyden mixing:
rms(total) = 0.98678E-02 rms(broyden)= 0.98618E-02
rms(prec ) = 0.12456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4354
3.4742 2.4590 1.7489 1.3951 0.9034 0.9034 0.9415 1.0280 1.0280 0.9538
0.9538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 27646.83645220
-Hartree energ DENC = -64116.91759108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.00534244
PAW double counting = 95953.34870444 -93479.77903264
entropy T*S EENTRO = 0.01278760
eigenvalues EBANDS = -5109.24660270
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.83132727 eV
energy without entropy = -1553.84411487 energy(sigma->0) = -1553.83558981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3207
total energy-change (2. order) :-0.4249611E-02 (-0.1141793E-03)
number of electron 984.0000181 magnetization
augmentation part -2.8903510 magnetization
Broyden mixing:
rms(total) = 0.83752E-02 rms(broyden)= 0.83739E-02
rms(prec ) = 0.98695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5356
4.1862 2.5588 2.2795 1.3645 0.9602 0.9602 1.0727 1.0727 1.0658 1.0658
0.9204 0.9204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 27646.83645220
-Hartree energ DENC = -64125.05154152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.08234686
PAW double counting = 95966.33541307 -93492.77936601
entropy T*S EENTRO = 0.01279460
eigenvalues EBANDS = -5101.18028855
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.83557689 eV
energy without entropy = -1553.84837148 energy(sigma->0) = -1553.83984175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3324
total energy-change (2. order) :-0.4819089E-02 (-0.2039411E-03)
number of electron 984.0000181 magnetization
augmentation part -2.8920126 magnetization
Broyden mixing:
rms(total) = 0.50085E-02 rms(broyden)= 0.50004E-02
rms(prec ) = 0.57109E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5424
4.7842 2.6472 2.2920 1.5387 0.9358 0.9587 0.9587 1.0775 1.0775 0.9374
0.9374 0.9528 0.9528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 27646.83645220
-Hartree energ DENC = -64133.06209820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.12214125
PAW double counting = 95997.06114648 -93523.51722655
entropy T*S EENTRO = 0.01280520
eigenvalues EBANDS = -5093.20222883
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.84039597 eV
energy without entropy = -1553.85320117 energy(sigma->0) = -1553.84466437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3063
total energy-change (2. order) :-0.1335197E-02 (-0.9046653E-04)
number of electron 984.0000181 magnetization
augmentation part -2.8921779 magnetization
Broyden mixing:
rms(total) = 0.54800E-02 rms(broyden)= 0.54776E-02
rms(prec ) = 0.59227E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5518
5.2528 2.7773 2.4270 1.0339 1.0339 1.2809 1.2809 0.9526 0.9526 1.0938
1.0938 0.9161 0.8146 0.8146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 27646.83645220
-Hartree energ DENC = -64135.12279400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.11938965
PAW double counting = 95999.73291347 -93526.18662297
entropy T*S EENTRO = 0.01280883
eigenvalues EBANDS = -5091.14249082
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.84173117 eV
energy without entropy = -1553.85454000 energy(sigma->0) = -1553.84600078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3261
total energy-change (2. order) :-0.9056843E-03 (-0.4112312E-04)
number of electron 984.0000181 magnetization
augmentation part -2.8910562 magnetization
Broyden mixing:
rms(total) = 0.35269E-02 rms(broyden)= 0.35244E-02
rms(prec ) = 0.38852E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5867
5.9570 2.8928 2.4165 1.5178 1.5178 0.9993 0.9993 0.9266 0.9266 1.0284
1.0284 0.9808 0.9808 0.8140 0.8140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 27646.83645220
-Hartree energ DENC = -64136.36560085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.11538505
PAW double counting = 96001.97280207 -93528.42712929
entropy T*S EENTRO = 0.01281065
eigenvalues EBANDS = -5089.89596915
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.84263686 eV
energy without entropy = -1553.85544750 energy(sigma->0) = -1553.84690707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3171
total energy-change (2. order) :-0.8555875E-03 (-0.1469966E-04)
number of electron 984.0000181 magnetization
augmentation part -2.8909774 magnetization
Broyden mixing:
rms(total) = 0.21021E-02 rms(broyden)= 0.21010E-02
rms(prec ) = 0.23734E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5969
6.4201 3.0696 2.4759 1.6226 1.6226 0.9445 0.9445 0.9168 0.9168 1.0444
1.0444 0.9831 0.9831 0.9060 0.8547 0.8012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 27646.83645220
-Hartree energ DENC = -64137.38117418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.10494261
PAW double counting = 95998.60036843 -93525.05083871
entropy T*S EENTRO = 0.01281139
eigenvalues EBANDS = -5088.87466665
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.84349244 eV
energy without entropy = -1553.85630383 energy(sigma->0) = -1553.84776291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2928
total energy-change (2. order) :-0.4532835E-03 (-0.8184182E-05)
number of electron 984.0000181 magnetization
augmentation part -2.8903397 magnetization
Broyden mixing:
rms(total) = 0.10996E-02 rms(broyden)= 0.10981E-02
rms(prec ) = 0.13408E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5848
6.6798 3.0911 2.4793 1.8248 1.4364 0.9974 0.9974 1.0970 1.0970 0.8770
0.8770 0.9344 0.9344 0.9463 0.9463 0.8632 0.8632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 27646.83645220
-Hartree energ DENC = -64137.90373478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.10208420
PAW double counting = 95998.60515189 -93525.05479381
entropy T*S EENTRO = 0.01281142
eigenvalues EBANDS = -5088.35052930
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.84394573 eV
energy without entropy = -1553.85675715 energy(sigma->0) = -1553.84821620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2784
total energy-change (2. order) :-0.3219916E-03 (-0.4161190E-05)
number of electron 984.0000181 magnetization
augmentation part -2.8907083 magnetization
Broyden mixing:
rms(total) = 0.13205E-02 rms(broyden)= 0.13199E-02
rms(prec ) = 0.14703E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6191
7.1149 3.2974 2.5664 2.2172 1.2936 1.2936 0.8930 0.8930 0.9473 0.9473
1.0299 1.0299 0.9720 0.9720 0.9999 0.9999 0.8387 0.8387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 27646.83645220
-Hartree energ DENC = -64138.20560220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.10207016
PAW double counting = 95999.45830149 -93525.90662179
entropy T*S EENTRO = 0.01281142
eigenvalues EBANDS = -5088.05029147
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.84426772 eV
energy without entropy = -1553.85707914 energy(sigma->0) = -1553.84853819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2154
total energy-change (2. order) :-0.2793489E-03 (-0.1209949E-05)
number of electron 984.0000181 magnetization
augmentation part -2.8908646 magnetization
Broyden mixing:
rms(total) = 0.10106E-02 rms(broyden)= 0.10105E-02
rms(prec ) = 0.11058E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6554
7.4552 3.4829 2.7203 2.4415 1.5079 1.5079 0.9521 0.9521 0.9220 0.9220
1.0760 1.0760 0.9255 0.9255 0.9560 0.9560 0.9195 0.9195 0.8351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 27646.83645220
-Hartree energ DENC = -64138.53084457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.10320277
PAW double counting = 96001.61299222 -93528.06077638
entropy T*S EENTRO = 0.01281177
eigenvalues EBANDS = -5087.72699754
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.84454707 eV
energy without entropy = -1553.85735884 energy(sigma->0) = -1553.84881766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2568
total energy-change (2. order) :-0.1588585E-03 (-0.3217198E-05)
number of electron 984.0000181 magnetization
augmentation part -2.8913847 magnetization
Broyden mixing:
rms(total) = 0.53248E-03 rms(broyden)= 0.53138E-03
rms(prec ) = 0.59119E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6664
7.5869 3.7747 2.7438 2.4896 1.6475 1.6475 0.9508 0.9508 1.1421 1.1421
0.9126 0.9126 1.0549 1.0549 0.9375 0.9375 0.9699 0.8265 0.8265 0.8197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 27646.83645220
-Hartree energ DENC = -64138.70030787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.10464289
PAW double counting = 96002.39538471 -93528.84338498
entropy T*S EENTRO = 0.01281223
eigenvalues EBANDS = -5087.55891756
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.84470593 eV
energy without entropy = -1553.85751816 energy(sigma->0) = -1553.84897667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1983
total energy-change (2. order) :-0.8647207E-04 (-0.7604218E-06)
number of electron 984.0000181 magnetization
augmentation part -2.8912066 magnetization
Broyden mixing:
rms(total) = 0.39570E-03 rms(broyden)= 0.39555E-03
rms(prec ) = 0.42912E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7010
7.7922 4.4735 2.8906 2.4496 2.0037 1.4372 0.9499 0.9499 1.1513 1.1513
0.9210 0.9210 0.9139 0.9139 1.0496 1.0496 1.1034 0.9650 0.9650 0.8341
0.8341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 27646.83645220
-Hartree energ DENC = -64138.70825604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.10260549
PAW double counting = 96000.74546078 -93527.19334881
entropy T*S EENTRO = 0.01281258
eigenvalues EBANDS = -5087.54913106
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.84479240 eV
energy without entropy = -1553.85760497 energy(sigma->0) = -1553.84906326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1839
total energy-change (2. order) :-0.3727026E-04 (-0.3673864E-06)
number of electron 984.0000181 magnetization
augmentation part -2.8910284 magnetization
Broyden mixing:
rms(total) = 0.34906E-03 rms(broyden)= 0.34899E-03
rms(prec ) = 0.37085E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7077
7.9308 4.8903 2.8940 2.5264 1.9507 1.5225 1.2128 1.2128 0.9638 0.9638
0.9052 0.9052 1.0621 1.0621 0.9519 0.9519 1.1041 1.1041 0.9943 0.8320
0.8320 0.7958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 27646.83645220
-Hartree energ DENC = -64138.74094688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.10261689
PAW double counting = 96000.41754347 -93526.86548642
entropy T*S EENTRO = 0.01281254
eigenvalues EBANDS = -5087.51643392
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.84482967 eV
energy without entropy = -1553.85764220 energy(sigma->0) = -1553.84910051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1677
total energy-change (2. order) :-0.1451678E-04 (-0.1168124E-06)
number of electron 984.0000181 magnetization
augmentation part -2.8910208 magnetization
Broyden mixing:
rms(total) = 0.23789E-03 rms(broyden)= 0.23786E-03
rms(prec ) = 0.25413E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7483
8.1303 5.4822 3.0373 2.4365 2.2342 1.4184 1.4184 0.9555 0.9555 1.3467
1.3467 0.9164 0.9164 1.1049 1.1049 0.9210 0.9210 1.0638 1.0638 0.9062
0.9062 0.8125 0.8125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 27646.83645220
-Hartree energ DENC = -64138.75375374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.10289072
PAW double counting = 96000.41658533 -93526.86467679
entropy T*S EENTRO = 0.01281237
eigenvalues EBANDS = -5087.50376673
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.84484418 eV
energy without entropy = -1553.85765656 energy(sigma->0) = -1553.84911497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1785
total energy-change (2. order) :-0.1317066E-04 (-0.3007192E-06)
number of electron 984.0000181 magnetization
augmentation part -2.8910318 magnetization
Broyden mixing:
rms(total) = 0.15713E-03 rms(broyden)= 0.15687E-03
rms(prec ) = 0.16690E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7118
8.1544 5.6207 3.0205 2.4934 2.2004 1.5156 1.5156 1.2164 1.2164 0.9547
0.9547 0.9215 0.9215 1.0537 1.0537 0.9253 0.9253 1.0155 1.0155 0.9565
0.9565 0.8388 0.8388 0.7989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 27646.83645220
-Hartree energ DENC = -64138.76686871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.10333505
PAW double counting = 96000.57814850 -93527.02640341
entropy T*S EENTRO = 0.01281222
eigenvalues EBANDS = -5087.49094567
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.84485735 eV
energy without entropy = -1553.85766957 energy(sigma->0) = -1553.84912809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1497
total energy-change (2. order) :-0.1269465E-05 (-0.5719157E-07)
number of electron 984.0000181 magnetization
augmentation part -2.8910318 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 27646.83645220
-Hartree energ DENC = -64138.76048955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.10289531
PAW double counting = 96000.49795821 -93526.94609025
entropy T*S EENTRO = 0.01281228
eigenvalues EBANDS = -5087.49700929
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.84485862 eV
energy without entropy = -1553.85767090 energy(sigma->0) = -1553.84912938
--------------------------------------------------------------------------------------------------------
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 -87.5882 2 -87.5589 3 -87.5960 4 -87.5657 5 -87.8158
6 -88.0093 7 -87.7179 8 -88.0087 9 -87.6017 10 -87.4790
11 -87.6042 12 -87.4842 13 -87.5460 14 -87.6146 15 -87.5678
16 -87.6154 17 -87.5938 18 -87.5785 19 -87.5952 20 -87.5855
21 -87.8662 22 -88.0150 23 -87.8669 24 -88.0142 25 -87.6043
26 -87.5159 27 -87.6039 28 -87.5048 29 -87.5743 30 -87.6169
31 -87.5708 32 -87.6184 33 -87.5944 34 -87.5800 35 -87.5897
36 -87.5781 37 -87.9366 38 -88.0120 39 -87.8275 40 -88.0117
41 -87.6022 42 -87.5210 43 -87.6008 44 -87.4972 45 -87.5639
46 -87.6167 47 -87.5509 48 -87.6170 49 -87.5922 50 -87.5687
51 -87.5963 52 -87.5684 53 -87.8513 54 -88.0089 55 -87.9293
56 -88.0090 57 -87.6019 58 -87.4890 59 -87.6040 60 -87.4861
61 -87.5536 62 -87.6155 63 -87.5642 64 -87.6157 65 -87.6045
66 -87.5934 67 -87.5997 68 -87.5842 69 -87.7664 70 -88.0155
71 -87.3561 72 -88.0140 73 -87.6067 74 -87.5463 75 -87.6051
76 -87.5197 77 -87.6037 78 -87.6213 79 -87.5984 80 -87.6186
81 -87.5943 82 -87.5810 83 -87.5910 84 -87.5893 85 -87.6988
86 -88.0120 87 -87.8471 88 -88.0126 89 -87.6019 90 -87.4765
91 -87.6011 92 -87.4586 93 -87.5561 94 -87.6168 95 -87.5539
96 -87.6194 97 -87.5945 98 -87.5769 99 -87.5919 100 -87.5705
101 -87.9347 102 -88.0095 103 -87.8985 104 -88.0092 105 -87.6028
106 -87.5360 107 -87.6033 108 -87.5345 109 -87.5672 110 -87.6170
111 -87.5400 112 -87.6172 113 -87.5895 114 -87.5678 115 -87.5908
116 -87.5727 117 -87.7442 118 -88.0143 119 -87.8802 120 -88.0140
121 -87.6032 122 -87.4691 123 -87.6029 124 -87.4936 125 -87.5648
126 -87.6147 127 -87.5634 128 -87.6161 129 -87.5923 130 -87.5727
131 -87.5935 132 -87.5745 133 -87.9261 134 -88.0120 135 -87.9407
136 -88.0116 137 -87.6018 138 -87.4690 139 -87.6018 140 -87.5121
141 -87.5377 142 -87.6163 143 -87.5526 144 -87.6151 145 -87.6691
146 -87.7217 147 -88.7720 148 -74.7102 149 -74.8247 150 -74.2040
151 -74.8226 152 -74.6412 153 -74.8298 154 -74.7608 155 -74.8262
156 -74.7819 157 -74.8239 158 -74.6822 159 -74.8280 160 -74.7159
161 -74.8226 162 -74.7827 163 -74.8235 164 -74.7839 165 -74.8292
166 -73.1471 167 -74.8258 168 -74.2063 169 -74.8242 170 -74.7084
171 -74.8301 172 -74.7321 173 -74.8238 174 -74.6986 175 -74.8226
176 -74.7297 177 -74.8298 178 -74.7591 179 -74.8273 180 -74.8511
181 -74.8251 182 -74.7677 183 -74.8291 184 -74.3786 185 -75.0411
186 -74.3001 187 -75.6630 188 -74.1594 189 -74.1812 190 -38.0875
191 -38.2069 192 -37.9040 193 -38.2089 194 -38.0620 195 -38.2074
196 -38.1414 197 -38.2047 198 -38.1628 199 -38.2082 200 -38.0207
201 -38.2088 202 -38.0544 203 -38.2050 204 -38.1490 205 -38.2099
206 -38.7369 207 -38.2066 208 -36.5681 209 -38.2041 210 -37.9372
211 -38.2086 212 -38.0315 213 -38.2089 214 -38.0561 215 -38.2049
216 -38.0927 217 -38.2078 218 -38.1570 219 -38.2055 220 -38.1455
221 -38.2045 222 -38.2785 223 -38.2098 224 -38.1564 225 -38.2078
226 -35.7091 227 -35.5772 228 -35.6261 229 -35.4109 230 -35.6076
231 -36.2046 232 -36.5524 233 -35.9604 234 -35.7834 235 -35.7414
236 -36.0636 237 -35.7741 238 -35.6262 239 -35.5884 240 -35.5725
241 -35.4776 242 -35.6782 243 -35.4219 244 -35.2133 245 -35.3446
246 -36.1572 247 -36.7972 248 -35.9534 249 -35.9961 250 -36.0740
251 -35.8844 252 -35.7973 253 -35.7055 254 -35.5765 255 -35.5531
256 -35.7608 257 -35.6985 258 -35.4944 259 -35.6569 260 -35.4957
261 -36.0551 262 -36.1246 263 -36.3716 264 -36.1068 265 -36.0294
266 -51.9482 267 -52.5647 268 -52.2635 269 -53.5474 270 -52.1877
271 -54.0527 272 -52.5196 273 -52.8476 274 -52.2765 275 -53.4661
276 -51.9896 277 -54.1126 278 -52.7079 279 -53.7584 280 -52.3057
281 -53.6523 282 -52.2180
E-fermi : 1.6779 XC(G=0): -6.7684 alpha+bet : -7.2783
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -19.4826 2.00000
4 -19.4773 2.00000
5 -19.4472 2.00000
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94 -8.1871 2.00000
95 -8.0768 2.00000
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99 -7.9881 2.00000
100 -7.9816 2.00000
101 -7.9776 2.00000
102 -7.9622 2.00000
103 -7.9534 2.00000
104 -7.8902 2.00000
105 -7.7893 2.00000
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111 -7.7009 2.00000
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114 -7.5995 2.00000
115 -7.5476 2.00000
116 -7.5225 2.00000
117 -7.4935 2.00000
118 -7.4901 2.00000
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120 -7.4483 2.00000
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122 -7.3731 2.00000
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124 -7.3679 2.00000
125 -7.3621 2.00000
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128 -7.2099 2.00000
129 -7.1836 2.00000
130 -7.1828 2.00000
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132 -7.1770 2.00000
133 -7.1649 2.00000
134 -7.1385 2.00000
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136 -7.0297 2.00000
137 -6.9999 2.00000
138 -6.9916 2.00000
139 -6.9865 2.00000
140 -6.9563 2.00000
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149 -6.8187 2.00000
150 -6.4887 2.00000
151 -6.4561 2.00000
152 -6.4379 2.00000
153 -6.3797 2.00000
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155 -6.1474 2.00000
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158 -6.1184 2.00000
159 -6.0657 2.00000
160 -6.0481 2.00000
161 -6.0430 2.00000
162 -6.0302 2.00000
163 -6.0229 2.00000
164 -6.0070 2.00000
165 -5.9988 2.00000
166 -5.9507 2.00000
167 -5.8960 2.00000
168 -5.8574 2.00000
169 -5.8490 2.00000
170 -5.8278 2.00000
171 -5.8007 2.00000
172 -5.7585 2.00000
173 -5.6483 2.00000
174 -5.6213 2.00000
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184 -5.1535 2.00000
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186 -5.1268 2.00000
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191 -5.0913 2.00000
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194 -5.0186 2.00000
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196 -5.0156 2.00000
197 -5.0112 2.00000
198 -4.9983 2.00000
199 -4.9915 2.00000
200 -4.9480 2.00000
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202 -4.8907 2.00000
203 -4.8401 2.00000
204 -4.8029 2.00000
205 -4.7939 2.00000
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207 -4.7658 2.00000
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209 -4.6505 2.00000
210 -4.6390 2.00000
211 -4.6163 2.00000
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214 -4.5283 2.00000
215 -4.5025 2.00000
216 -4.4448 2.00000
217 -4.4289 2.00000
218 -4.4086 2.00000
219 -4.3732 2.00000
220 -4.3492 2.00000
221 -4.3291 2.00000
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225 -4.1732 2.00000
226 -4.1259 2.00000
227 -4.0863 2.00000
228 -4.0782 2.00000
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231 -4.0156 2.00000
232 -3.9950 2.00000
233 -3.9776 2.00000
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238 -3.8304 2.00000
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242 -3.7679 2.00000
243 -3.7658 2.00000
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249 -3.6796 2.00000
250 -3.6589 2.00000
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253 -3.5116 2.00000
254 -3.4724 2.00000
255 -3.4066 2.00000
256 -3.3838 2.00000
257 -3.3665 2.00000
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259 -3.3319 2.00000
260 -3.3313 2.00000
261 -3.3291 2.00000
262 -3.3236 2.00000
263 -3.3036 2.00000
264 -3.2814 2.00000
265 -3.2581 2.00000
266 -3.2211 2.00000
267 -3.2087 2.00000
268 -3.2030 2.00000
269 -3.1720 2.00000
270 -3.1646 2.00000
271 -3.1449 2.00000
272 -3.1198 2.00000
273 -3.1189 2.00000
274 -3.1180 2.00000
275 -3.1142 2.00000
276 -3.1043 2.00000
277 -3.0906 2.00000
278 -3.0898 2.00000
279 -3.0847 2.00000
280 -3.0680 2.00000
281 -3.0420 2.00000
282 -3.0222 2.00000
283 -3.0095 2.00000
284 -2.9874 2.00000
285 -2.9618 2.00000
286 -2.9551 2.00000
287 -2.9343 2.00000
288 -2.9011 2.00000
289 -2.8754 2.00000
290 -2.8589 2.00000
291 -2.8490 2.00000
292 -2.8036 2.00000
293 -2.7903 2.00000
294 -2.7332 2.00000
295 -2.7266 2.00000
296 -2.7149 2.00000
297 -2.7138 2.00000
298 -2.7099 2.00000
299 -2.6846 2.00000
300 -2.6670 2.00000
301 -2.6632 2.00000
302 -2.6533 2.00000
303 -2.6394 2.00000
304 -2.6244 2.00000
305 -2.6102 2.00000
306 -2.6015 2.00000
307 -2.5881 2.00000
308 -2.5787 2.00000
309 -2.5654 2.00000
310 -2.5324 2.00000
311 -2.4998 2.00000
312 -2.4625 2.00000
313 -2.4548 2.00000
314 -2.4495 2.00000
315 -2.4371 2.00000
316 -2.4257 2.00000
317 -2.4241 2.00000
318 -2.4207 2.00000
319 -2.4175 2.00000
320 -2.4145 2.00000
321 -2.4074 2.00000
322 -2.3887 2.00000
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324 -2.3689 2.00000
325 -2.3588 2.00000
326 -2.3505 2.00000
327 -2.3365 2.00000
328 -2.3298 2.00000
329 -2.2991 2.00000
330 -2.2893 2.00000
331 -2.2754 2.00000
332 -2.2607 2.00000
333 -2.2526 2.00000
334 -2.2347 2.00000
335 -2.2142 2.00000
336 -2.1886 2.00000
337 -2.1796 2.00000
338 -2.1514 2.00000
339 -2.1414 2.00000
340 -2.1265 2.00000
341 -2.0971 2.00000
342 -2.0936 2.00000
343 -2.0883 2.00000
344 -2.0766 2.00000
345 -2.0686 2.00000
346 -2.0434 2.00000
347 -2.0121 2.00000
348 -2.0075 2.00000
349 -1.9674 2.00000
350 -1.9073 2.00000
351 -1.8897 2.00000
352 -1.8663 2.00000
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354 -1.7430 2.00000
355 -1.7319 2.00000
356 -1.7211 2.00000
357 -1.7170 2.00000
358 -1.7145 2.00000
359 -1.7045 2.00000
360 -1.7033 2.00000
361 -1.6894 2.00000
362 -1.6782 2.00000
363 -1.6690 2.00000
364 -1.6609 2.00000
365 -1.6337 2.00000
366 -1.6143 2.00000
367 -1.6047 2.00000
368 -1.5965 2.00000
369 -1.5947 2.00000
370 -1.5907 2.00000
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372 -1.5721 2.00000
373 -1.5633 2.00000
374 -1.5425 2.00000
375 -1.5294 2.00000
376 -1.4795 2.00000
377 -1.4377 2.00000
378 -1.3603 2.00000
379 -1.2475 2.00000
380 -1.2126 2.00000
381 -1.1905 2.00000
382 -1.1901 2.00000
383 -1.1724 2.00000
384 -1.1643 2.00000
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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 465.65080 465.65080 465.65080
Ewald 42459.59472-51646.44904 36833.28052 246.12500 484.36986 54.63260
Hartree 53991.91289-37121.11751 47267.96347 339.87071 366.35863 -11.99469
E(xc) -3619.23463 -3624.94952 -3616.94183 -0.13423 0.04530 0.28481
Local ************ 76514.52002-96149.14060 -630.73176 -838.56851 -39.53850
n-local 4300.15863 4305.82164 4332.66547 -11.66153 1.36257 2.59567
augment -569.21971 -554.07590 -571.61924 3.33992 -0.44065 -0.69085
Kinetic 11522.14937 11629.85162 11371.99178 52.66009 -9.17862 -7.04298
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -35.6240846 -30.7478822 -66.1496373 -0.5317897 3.9485647 -1.7539241
in kB -9.8429165 -8.4956243 -18.2771113 -0.1469332 1.0909864 -0.4846083
external PRESSURE = -12.2052174 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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-----------------------------------------------------------------------------------------------
0.239E+02 0.331E+01 0.478E+01 0.497E-13 0.512E-11 0.369E-12 -.237E+02 -.333E+01 -.480E+01 -.917E-03 -.360E-02 -.350E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.64819 10.32466 2.35578 0.004310 0.001670 -0.003292
10.64819 12.25812 0.98861 0.011564 0.000264 0.007861
0.98086 10.32466 3.72295 -0.004267 -0.010950 -0.009384
0.98086 12.25812 16.02746 -0.007349 -0.001034 -0.006981
10.67277 18.08865 2.30873 0.001527 -0.003194 0.002937
10.61319 4.47265 0.99869 0.001951 -0.000560 -0.002806
1.00307 18.13157 3.68299 0.002112 -0.010112 -0.006778
0.94606 4.47148 16.01521 0.001876 0.002797 0.003314
10.64145 6.45137 2.34087 0.008318 -0.000734 0.000728
10.63698 16.11453 0.98815 -0.001741 -0.008505 0.002043
0.97412 6.45086 3.73656 0.005595 -0.001531 0.000052
0.97256 16.11845 16.01864 -0.007140 -0.000778 0.000048
10.64819 14.19159 2.35578 -0.035383 -0.090550 0.014699
10.64819 8.39119 0.98861 -0.004952 0.020120 -0.015280
0.98086 14.19159 3.72295 0.011005 0.109080 -0.001524
0.98086 8.39119 16.02746 -0.004924 0.011786 0.012495
10.64819 10.32466 7.82445 -0.004024 -0.009190 0.000592
10.64819 12.25812 6.45728 0.015471 0.003036 0.007397
0.98086 10.32466 9.19162 -0.007051 -0.010258 -0.001409
0.98086 12.25812 5.09012 -0.006995 0.012898 0.011029
10.72433 18.10438 7.81684 -0.004323 0.015996 0.009822
10.61094 4.47202 6.46767 -0.000387 0.000604 -0.006390
1.04827 18.07835 9.21317 0.034817 -0.042440 -0.037332
0.94408 4.47172 5.07822 -0.000520 0.001698 0.002368
10.64222 6.45093 7.80916 -0.001641 -0.007372 0.004955
10.67231 16.13157 6.46530 -0.000038 0.002633 0.005251
0.97458 6.45137 9.20520 -0.000299 -0.007027 0.002476
0.99651 16.15824 5.05784 -0.009817 -0.018224 -0.010818
10.64819 14.19159 7.82445 0.014991 0.015951 -0.013611
10.64819 8.39119 6.45728 0.003184 0.014482 -0.016471
0.98086 14.19159 9.19162 0.012313 -0.007311 0.014067
0.98086 8.39119 5.09012 -0.006591 0.012296 0.019868
10.64819 10.32466 13.29312 -0.002651 -0.010069 -0.001901
10.64819 12.25812 11.92595 -0.006910 0.007895 -0.003499
0.98086 10.32466 14.66029 0.004608 0.002899 -0.000316
0.98086 12.25812 10.55879 0.018981 0.002966 -0.011707
10.68685 18.10465 13.28306 0.003267 -0.002137 -0.003223
10.61119 4.47205 11.93562 0.001415 0.001145 -0.001679
1.00595 18.09459 14.69188 0.003265 -0.003667 -0.003288
0.94317 4.47347 10.54711 0.003686 -0.002960 0.004019
10.64604 6.45074 13.27837 0.001936 -0.001556 0.005874
10.66042 16.12861 11.93832 0.003037 -0.010369 0.003616
0.97907 6.45106 14.67405 0.001144 -0.000087 0.004176
1.00491 16.12103 10.56292 0.004203 -0.016422 0.010300
10.64819 14.19159 13.29312 0.001882 -0.016800 0.023867
10.64819 8.39119 11.92595 -0.006616 0.010277 -0.022427
0.98086 14.19159 14.66029 0.002989 -0.063449 -0.049481
0.98086 8.39119 10.55879 0.003347 0.012068 0.012332
2.91433 10.32466 2.35578 0.004726 -0.001216 -0.001223
2.91433 12.25812 0.98861 0.003589 0.004719 0.002712
4.84779 10.32466 3.72295 -0.005426 -0.009807 -0.007127
4.84779 12.25812 16.02746 0.005982 0.005829 -0.007560
2.93744 18.09646 2.31210 -0.000927 -0.000582 0.004092
2.87921 4.47211 0.99868 0.001065 0.000311 -0.001419
4.85972 18.10878 3.71119 -0.001584 -0.010655 -0.005813
4.81294 4.47138 16.01531 0.002152 0.003356 0.003186
2.90754 6.45114 2.34060 0.006952 -0.001357 0.000103
2.91475 16.11739 0.99212 -0.006862 -0.005540 0.001523
4.84074 6.45110 3.73653 0.005932 -0.002239 0.000179
4.85630 16.11380 16.02871 -0.001046 0.000251 -0.000467
2.91433 14.19159 2.35578 -0.006119 -0.065562 0.027694
2.91433 8.39119 0.98861 -0.006426 0.018528 -0.016786
4.84779 14.19159 3.72295 -0.016326 -0.016015 -0.055775
4.84779 8.39119 16.02746 -0.005294 0.011682 0.012721
2.91433 10.32466 7.82445 -0.004503 -0.005939 0.014728
2.91433 12.25812 6.45728 0.013131 0.027398 -0.024941
4.84779 10.32466 9.19162 -0.002190 -0.004313 -0.018711
4.84779 12.25812 5.09012 0.009072 0.005535 0.007009
3.00843 18.07679 7.85541 0.024432 0.043024 -0.092800
2.87688 4.47250 6.46725 0.000474 -0.000372 -0.005734
4.94953 18.19086 9.19433 -0.185933 0.237628 0.029494
4.81110 4.47213 5.07816 -0.000388 -0.000224 0.002523
2.90801 6.45121 7.80944 -0.000617 -0.007370 0.005441
2.92539 16.15420 6.45672 -0.026648 -0.037600 -0.055171
4.84186 6.45205 9.20434 0.002267 -0.006151 -0.000052
4.86013 16.13516 5.06237 -0.007941 -0.012408 0.012819
2.91433 14.19159 7.82445 0.013615 0.183600 -0.046461
2.91433 8.39119 6.45728 0.001824 0.015963 -0.023519
4.84779 14.19159 9.19162 0.023156 0.322980 0.078187
4.84779 8.39119 5.09012 -0.004918 0.012329 0.019786
2.91433 10.32466 13.29312 -0.003287 -0.011204 -0.001669
2.91433 12.25812 11.92595 0.001771 0.016329 -0.003630
4.84779 10.32466 14.66029 0.004756 -0.001398 0.001642
4.84779 12.25812 10.55879 0.021092 0.023713 0.018638
2.94618 18.11968 13.33223 -0.002114 -0.015068 0.001173
2.87736 4.47223 11.93562 0.002128 0.000670 -0.001821
4.87775 18.08681 14.70550 0.001040 0.005770 -0.013169
4.81036 4.47484 10.54699 0.003063 -0.005449 0.004606
2.91199 6.45071 13.27856 0.002583 -0.001003 0.004973
2.94116 16.15314 11.95589 0.022971 -0.016983 -0.012034
4.84592 6.45094 14.67413 0.001168 0.000240 0.003586
4.87450 16.18033 10.54991 -0.004832 0.064551 -0.023006
2.91433 14.19159 13.29312 0.015076 0.091867 -0.012420
2.91433 8.39119 11.92595 -0.005187 0.009131 -0.021788
4.84779 14.19159 14.66029 0.022056 -0.070853 -0.029269
4.84779 8.39119 10.55879 0.000947 0.014518 0.018743
6.78126 10.32466 2.35578 0.006770 0.001564 0.005066
6.78126 12.25812 0.98861 0.004662 0.001766 -0.004221
8.71472 10.32466 3.72295 -0.000076 -0.009566 -0.003206
8.71472 12.25812 16.02746 0.014455 0.013842 0.008467
6.81519 18.11594 2.35255 0.003960 -0.001751 0.002205
6.74615 4.47288 0.99873 0.002120 -0.000564 -0.002641
8.76406 18.10543 3.72126 0.002841 0.001687 0.003815
8.67990 4.47205 16.01522 0.001294 0.001197 0.003786
6.77450 6.45160 2.34114 0.008195 -0.002208 0.002794
6.78786 16.13255 1.01128 -0.002600 -0.005336 0.003251
8.70800 6.45116 3.73675 0.005657 -0.002896 -0.000280
8.70952 16.13158 16.00334 -0.007125 -0.001709 -0.000531
6.78126 14.19159 2.35578 0.032801 -0.032465 0.045859
6.78126 8.39119 0.98861 -0.006932 0.020461 -0.019341
8.71472 14.19159 3.72295 0.064546 -0.083425 -0.083125
8.71472 8.39119 16.02746 -0.004423 0.013006 0.014470
6.78126 10.32466 7.82445 -0.004128 -0.011794 -0.008715
6.78126 12.25812 6.45728 0.023791 -0.004607 0.024482
8.71472 10.32466 9.19162 -0.004383 -0.009728 -0.000865
8.71472 12.25812 5.09012 -0.001438 0.007748 0.004325
6.84802 18.05738 7.76321 -0.087527 0.077130 0.098658
6.74386 4.47242 6.46742 0.000097 -0.001312 -0.005915
8.76864 18.07913 9.17578 -0.017437 0.007286 -0.015131
8.67815 4.47230 5.07836 -0.001081 -0.002092 0.001369
6.77540 6.45106 7.80878 -0.001730 -0.008406 0.005631
6.81048 16.10058 6.43023 -0.016029 0.018841 0.035151
8.70867 6.45198 9.20482 -0.000706 -0.009631 0.001653
8.74384 16.12691 5.06046 0.002795 0.000130 0.006153
6.78126 14.19159 7.82445 0.000736 -0.050565 -0.028540
6.78126 8.39119 6.45728 0.002504 0.014712 -0.012764
8.71472 14.19159 9.19162 0.001070 -0.060223 -0.026107
8.71472 8.39119 5.09012 -0.007127 0.014626 0.018564
6.78126 10.32466 13.29312 -0.005747 -0.010729 -0.006763
6.78126 12.25812 11.92595 -0.000373 0.012565 0.002093
8.71472 10.32466 14.66029 0.000725 0.003130 -0.003873
8.71472 12.25812 10.55879 0.013950 -0.003815 -0.017083
6.78967 18.09299 13.29594 -0.028126 0.026276 -0.055486
6.74447 4.47222 11.93548 0.002575 0.001716 -0.002538
8.74017 18.11264 14.65620 -0.005054 0.009113 -0.019498
8.67730 4.47442 10.54665 0.003091 -0.006531 0.003080
6.77874 6.45059 13.27837 0.001815 -0.000393 0.004724
6.79583 16.12528 11.94508 -0.026481 -0.014725 -0.014319
8.71273 6.45132 14.67354 0.002088 -0.000183 0.004560
8.72899 16.12316 10.54431 -0.003875 0.006492 0.006881
6.78126 14.19159 13.29312 0.043307 -0.058723 0.037396
6.78126 8.39119 11.92595 -0.004902 0.009479 -0.020212
8.71472 14.19159 14.66029 -0.040592 -0.064454 -0.052140
8.71472 8.39119 10.55879 0.002228 0.015231 0.011474
8.40202 23.56748 9.19417 -0.079727 -0.226807 0.010359
7.08172 23.71513 6.32048 0.064995 0.001898 -0.111252
5.32879 22.73382 8.85972 -0.138465 -0.171637 0.064392
10.73625 19.40160 1.23709 -0.008823 0.003106 0.002735
10.53524 3.16915 2.07906 0.003486 -0.005414 0.001736
1.07354 19.51031 4.60606 -0.026682 0.025386 -0.011851
0.86679 3.16754 14.93582 0.003832 -0.002902 -0.004594
10.82669 19.41071 6.74775 -0.006942 0.027376 0.019625
10.53477 3.16837 7.54837 0.004011 -0.007030 -0.000516
1.13602 19.38992 10.28767 -0.032496 -0.071642 0.033388
0.86802 3.16824 3.99777 0.003471 -0.005084 0.000850
10.77499 19.40587 12.19358 -0.015830 0.005040 0.007246
10.53405 3.16685 13.01395 0.003666 -0.003023 0.003671
1.07371 19.40522 15.76428 -0.007899 0.006011 0.000160
0.86705 3.16997 9.46639 0.004510 -0.010664 -0.000873
3.02865 19.40485 1.23582 -0.010564 0.005534 0.000732
2.80126 3.16895 2.07921 0.003478 -0.004681 0.001776
4.89654 19.41837 4.78988 -0.029027 0.018725 0.001199
4.73410 3.16738 14.93591 0.003938 -0.003282 -0.004597
3.08806 19.45999 6.84286 -0.171193 -0.673051 -0.248093
2.80089 3.16949 7.54861 0.005057 -0.008011 0.000445
4.91286 19.67537 9.91426 -0.703019 0.183731 -0.283722
4.73512 3.16879 3.99747 0.004716 -0.008161 0.001291
3.03691 19.48663 12.39168 -0.055890 0.032806 0.040038
2.80081 3.16673 13.01374 0.004422 -0.003946 0.003268
4.97619 19.39617 15.77915 -0.004414 0.004463 0.003748
4.73415 3.17166 9.46554 0.006663 -0.014696 -0.000214
6.89637 19.41487 1.26613 -0.011776 0.003194 0.006905
6.66862 3.16978 2.07954 0.004612 -0.006754 0.001668
8.88297 19.40932 4.79440 -0.009282 -0.006174 0.000660
8.60055 3.16803 14.93592 0.003963 -0.003701 -0.004339
6.90537 19.38462 6.68896 -0.014055 0.002398 0.007434
6.66795 3.16893 7.54848 0.005738 -0.011035 0.000648
8.80201 19.36477 10.29022 -0.029175 0.026661 -0.012948
8.60243 3.16910 3.99713 0.004851 -0.012375 0.002811
6.83051 19.40093 12.20988 -0.083473 0.022527 -0.101046
6.66748 3.16647 13.01319 0.003737 -0.002097 0.004697
8.81377 19.42128 15.73217 -0.009051 0.004203 0.001972
8.60073 3.17107 9.46541 0.006167 -0.017573 0.000653
6.88020 25.32496 5.94194 0.224576 0.072518 -0.106451
4.77775 23.76283 9.98648 -0.371033 0.331615 0.125367
8.19741 25.07895 9.77794 -0.239882 0.209368 0.078451
3.63018 21.51281 8.69917 0.184433 0.317494 0.640669
7.41683 22.80292 4.99091 -0.022040 -0.001615 -0.060800
9.83251 23.10254 9.87708 -0.072355 -0.187367 0.027189
9.98132 19.47149 0.58018 0.003914 -0.007398 0.002219
11.29323 3.10060 2.73207 -0.003844 0.002362 0.000499
0.51361 19.54211 5.42189 0.005493 -0.017416 -0.002716
1.62430 3.09775 14.28268 -0.004002 0.003758 0.000588
10.10025 19.46742 6.06070 0.018231 -0.007634 0.010992
11.29232 3.10162 8.20257 -0.006115 0.004400 -0.003561
0.39869 19.45598 10.96430 -0.002000 -0.051838 0.009110
1.62564 3.10106 3.34391 -0.004349 0.002944 0.001171
10.01602 19.46468 11.54132 -0.008519 -0.019170 -0.007281
11.29140 3.09844 13.66751 -0.003496 0.003309 0.000306
0.31547 19.47315 0.01411 0.000953 -0.006379 -0.002699
1.62489 3.10308 8.81281 -0.004331 0.002641 0.001035
2.26508 19.48058 0.58728 0.001507 -0.005417 -0.000030
3.55919 3.10036 2.73228 -0.003882 0.002523 0.000432
4.10174 19.49841 5.39400 0.025443 -0.041214 0.015285
5.49151 3.09778 14.28263 -0.004514 0.004141 0.000881
3.16046 20.30575 7.32323 0.234339 0.352055 0.296581
3.55855 3.10362 8.20287 -0.006767 0.003797 -0.003762
3.95025 20.59009 9.36594 0.811086 0.286416 -0.105869
5.49269 3.10243 3.34340 -0.004871 0.001990 0.001367
2.44897 19.51640 11.59667 0.051521 -0.004360 -0.011047
3.55800 3.09881 13.66755 -0.003716 0.002965 0.000235
4.20976 19.47262 0.02018 0.004910 -0.005546 -0.002861
5.49214 3.10527 8.81188 -0.005486 0.002101 0.001234
6.13897 19.46912 0.60583 0.005077 -0.006270 0.001959
7.42655 3.10228 2.73286 -0.004662 0.001059 0.000075
8.11972 19.51135 5.43416 -0.005746 -0.026635 0.011927
9.35802 3.09835 14.28264 -0.004196 0.003549 0.000689
6.13248 19.44279 6.05448 0.010532 -0.014916 0.014612
7.42548 3.10406 8.20313 -0.006727 0.002445 -0.004004
8.02653 19.40454 10.92443 -0.010827 0.026577 -0.018489
9.36005 3.10350 3.34295 -0.005191 0.000983 0.000870
6.01930 19.56501 11.65979 -0.063882 0.032750 -0.071178
7.42459 3.09822 13.66703 -0.003346 0.003953 0.000135
8.06095 19.48313 16.39167 0.002831 -0.003710 -0.001263
9.35895 3.10424 8.81211 -0.005633 0.000872 0.001342
9.24269 23.30552 11.88664 -0.015652 -0.028927 -0.021719
10.72394 22.37438 11.56594 -0.004172 -0.044223 0.064472
11.27861 24.58259 12.56348 0.012637 0.022380 -0.049764
10.40633 25.42268 11.24314 0.026976 -0.003642 0.013032
0.29404 24.50447 10.88635 0.008128 0.013772 0.029154
3.72465 25.39543 9.27460 0.007747 0.148807 0.235950
2.73547 24.07713 9.91788 0.151785 0.553819 0.049769
2.75462 25.91605 11.55534 0.042706 0.084653 0.027869
4.55086 25.82374 11.61790 -0.147322 0.031326 0.225523
3.54263 24.46452 12.23656 0.072997 0.170369 -0.194831
3.40872 24.08355 7.40200 0.056206 0.070333 0.046676
4.65144 25.29659 7.15522 0.055986 0.029425 -0.010388
3.04235 25.16929 5.25338 -0.024914 -0.011189 -0.021566
3.49318 23.47110 4.96017 -0.001064 0.010489 -0.011638
4.68467 24.77873 4.71650 -0.032224 0.002993 -0.026475
6.06074 21.97651 3.66701 -0.001951 0.005139 -0.015480
6.13118 23.75790 3.64208 0.047144 -0.058606 -0.046319
7.26657 22.75372 1.63566 0.022826 0.008979 -0.053270
8.40472 21.89317 2.70632 -0.029084 0.026705 0.002300
8.42435 23.67687 2.64098 -0.008344 -0.032916 -0.031823
1.64880 21.18022 9.34636 0.230592 -0.108211 0.095467
2.19932 22.82178 9.68050 0.159726 -0.414265 0.193379
0.38656 22.75070 8.04924 0.387635 -0.184323 -0.079209
1.37951 21.74987 6.93706 -0.082167 0.047217 -0.247570
1.85025 23.46224 7.30928 -0.263214 -0.248788 -0.164199
8.89411 25.85574 5.77500 -0.067269 0.047312 -0.170103
8.00570 25.71802 4.21900 0.024743 -0.068089 0.155097
8.40367 28.10816 4.77082 -0.041407 -0.050137 0.088821
7.57861 27.88905 6.35139 -0.039080 0.098291 -0.154238
6.65671 27.74599 4.81144 0.087458 0.024195 0.117948
6.96957 26.07247 8.38600 0.084866 -0.019337 0.141869
6.38270 26.03038 10.07958 0.038637 -0.031329 -0.070203
8.31716 27.47154 10.79252 -0.105154 0.053843 -0.157381
7.29791 28.26159 9.53373 0.109240 0.212391 0.038593
8.88559 27.52528 9.09552 -0.156781 0.115906 0.100731
8.97637 22.44787 7.15919 0.035376 -0.107882 -0.108266
9.37964 24.16091 7.01545 0.077728 0.019044 -0.009907
5.12342 22.31946 6.52969 -0.025013 -0.033512 -0.129021
7.41268 21.40957 9.35961 -0.024260 -0.298522 0.038142
6.85137 22.37342 10.75813 -0.053219 -0.135535 -0.161862
8.60369 23.46309 7.36189 -0.063141 -0.026161 0.121750
5.39339 23.24907 7.06403 -0.136338 -0.027503 0.097268
6.98478 22.37321 9.66057 -0.134748 -0.279650 -0.084446
10.15851 23.27097 11.27015 0.017528 -0.039018 -0.025326
10.98317 24.52458 11.50310 0.001012 -0.018492 0.013858
3.65756 24.64788 10.08392 -0.153575 0.116361 -0.134738
3.62350 25.24951 11.45986 0.218243 0.139172 0.231511
4.29726 24.31749 6.80345 0.008152 0.019449 -0.111182
3.85651 24.43496 5.34931 -0.057275 0.040041 -0.034179
6.74435 22.84153 3.72443 0.037556 -0.052616 -0.096290
7.77401 22.78901 2.61017 -0.043796 0.003208 0.024054
2.18928 22.03802 8.92963 0.003893 -0.864473 -0.152390
1.42413 22.52653 7.70597 0.342954 0.088848 0.363770
7.92691 26.05820 5.27074 0.063739 0.035953 -0.047702
7.62212 27.54246 5.30520 -0.106615 -0.014896 0.062740
7.28582 26.12569 9.44832 0.035259 0.073100 0.183396
7.99108 27.43491 9.73810 -0.000477 -0.012351 -0.127322
-----------------------------------------------------------------------------------
total drift: 0.160773 -0.019917 -0.022286
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1553.8448586243 eV
energy without entropy= -1553.8576709016 energy(sigma->0) = -1553.84912938
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volume of typ 1: 14.5 %
volume of typ 2: 1.2 %
volume of typ 3: 0.2 %
volume of typ 4: 0.6 %