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 0.915 0.338 0.146- 3 2.37 99 2.37 14 2.37 2 2.37
2 0.915 0.401 0.063- 13 2.37 1 2.37 4 2.37 100 2.37
3 0.082 0.338 0.229- 49 2.37 1 2.37 32 2.37 20 2.37
4 0.082 0.401 0.979- 50 2.37 47 2.37 35 2.37 2 2.37
5 0.917 0.593 0.144- 148 1.69 7 2.37 103 2.38 10 2.38
6 0.912 0.145 0.063- 149 1.69 104 2.38 8 2.38 9 2.39
7 0.084 0.594 0.227- 150 1.66 53 2.37 5 2.37 28 2.40
8 0.079 0.145 0.979- 151 1.69 54 2.38 6 2.38 43 2.39
9 0.914 0.210 0.145- 14 2.37 11 2.38 107 2.39 6 2.39
10 0.914 0.528 0.063- 13 2.36 12 2.38 5 2.38 108 2.38
11 0.081 0.210 0.230- 32 2.37 9 2.38 57 2.38 24 2.39
12 0.081 0.528 0.979- 47 2.36 10 2.38 39 2.38 58 2.38
13 0.915 0.465 0.146- 10 2.36 15 2.37 111 2.37 2 2.37
14 0.915 0.274 0.063- 9 2.37 1 2.37 16 2.37 112 2.37
15 0.082 0.465 0.229- 61 2.37 13 2.37 20 2.37 28 2.38
16 0.082 0.274 0.979- 43 2.37 62 2.37 35 2.37 14 2.37
17 0.915 0.338 0.479- 30 2.37 18 2.37 19 2.37 115 2.37
18 0.915 0.401 0.396- 20 2.37 116 2.37 29 2.37 17 2.37
19 0.082 0.338 0.563- 65 2.37 48 2.37 36 2.37 17 2.37
20 0.082 0.401 0.313- 66 2.37 18 2.37 15 2.37 3 2.37
21 0.922 0.593 0.479- 152 1.69 23 2.38 119 2.38 26 2.39
22 0.912 0.145 0.397- 153 1.69 120 2.38 24 2.38 25 2.39
23 0.087 0.592 0.564- 154 1.69 21 2.38 69 2.38 44 2.38
24 0.079 0.145 0.312- 155 1.69 70 2.38 22 2.38 11 2.39
25 0.915 0.210 0.479- 30 2.36 27 2.38 123 2.38 22 2.39
26 0.917 0.528 0.397- 29 2.37 28 2.38 124 2.39 21 2.39
27 0.081 0.210 0.564- 48 2.37 73 2.38 25 2.38 40 2.39
28 0.083 0.529 0.311- 15 2.38 26 2.38 74 2.39 7 2.40
29 0.915 0.465 0.479- 18 2.37 31 2.37 127 2.37 26 2.37
30 0.915 0.274 0.396- 25 2.36 32 2.37 128 2.37 17 2.37
31 0.082 0.465 0.563- 44 2.36 77 2.37 36 2.37 29 2.37
32 0.082 0.274 0.313- 11 2.37 78 2.37 30 2.37 3 2.37
33 0.915 0.338 0.813- 35 2.37 131 2.37 46 2.37 34 2.37
34 0.915 0.401 0.729- 36 2.37 132 2.37 45 2.37 33 2.37
35 0.082 0.338 0.896- 81 2.37 33 2.37 16 2.37 4 2.37
36 0.082 0.401 0.646- 82 2.37 34 2.37 31 2.37 19 2.37
37 0.918 0.593 0.812- 156 1.70 135 2.38 39 2.38 42 2.39
38 0.912 0.146 0.730- 157 1.69 40 2.38 136 2.38 41 2.39
39 0.083 0.593 0.898- 158 1.69 85 2.37 12 2.38 37 2.38
40 0.079 0.146 0.645- 159 1.69 38 2.38 86 2.38 27 2.39
41 0.915 0.210 0.812- 46 2.37 139 2.38 43 2.38 38 2.39
42 0.916 0.528 0.730- 45 2.36 140 2.38 44 2.38 37 2.39
43 0.082 0.210 0.897- 16 2.37 89 2.38 41 2.38 8 2.39
44 0.084 0.528 0.646- 31 2.36 23 2.38 42 2.38 90 2.38
45 0.915 0.465 0.813- 42 2.36 47 2.37 143 2.37 34 2.37
46 0.915 0.274 0.729- 41 2.37 48 2.37 144 2.37 33 2.37
47 0.082 0.465 0.896- 12 2.36 93 2.37 45 2.37 4 2.37
48 0.082 0.274 0.646- 27 2.37 94 2.37 46 2.37 19 2.37
49 0.248 0.338 0.146- 3 2.37 51 2.37 62 2.37 50 2.37
50 0.248 0.401 0.063- 4 2.37 61 2.37 49 2.37 52 2.37
51 0.415 0.338 0.229- 49 2.37 97 2.37 80 2.37 68 2.37
52 0.415 0.401 0.979- 95 2.37 83 2.37 50 2.37 98 2.37
53 0.250 0.593 0.143- 160 1.70 7 2.37 55 2.38 58 2.38
54 0.245 0.145 0.063- 161 1.69 8 2.38 56 2.38 57 2.39
55 0.416 0.593 0.228- 162 1.70 53 2.38 101 2.38 76 2.39
56 0.412 0.145 0.979- 163 1.69 102 2.38 54 2.38 91 2.39
57 0.248 0.210 0.145- 62 2.37 59 2.38 11 2.38 54 2.39
58 0.248 0.528 0.063- 61 2.36 60 2.38 53 2.38 12 2.38
59 0.414 0.210 0.230- 80 2.37 57 2.38 105 2.39 72 2.39
60 0.416 0.528 0.979- 95 2.36 58 2.38 87 2.38 106 2.38
61 0.248 0.465 0.146- 58 2.36 15 2.37 63 2.37 50 2.37
62 0.248 0.274 0.063- 57 2.37 16 2.37 49 2.37 64 2.37
63 0.415 0.465 0.229- 76 2.36 61 2.37 109 2.37 68 2.37
64 0.415 0.274 0.979- 91 2.37 83 2.37 62 2.37 110 2.37
65 0.248 0.338 0.479- 19 2.37 78 2.37 66 2.37 67 2.37
66 0.248 0.401 0.396- 20 2.37 68 2.37 77 2.37 65 2.37
67 0.415 0.338 0.563- 96 2.37 84 2.37 65 2.37 113 2.37
68 0.415 0.401 0.313- 66 2.37 114 2.37 63 2.37 51 2.37
69 0.256 0.592 0.482- 164 1.71 71 2.35 23 2.38 74 2.39
70 0.245 0.146 0.397- 165 1.69 24 2.38 72 2.38 73 2.39
71 0.424 0.593 0.562- 166 1.67 69 2.35 117 2.37 92 2.40
72 0.412 0.145 0.312- 167 1.69 118 2.38 70 2.38 59 2.39
73 0.248 0.210 0.479- 78 2.36 75 2.38 27 2.38 70 2.39
74 0.249 0.529 0.396- 76 2.38 28 2.39 69 2.39 77 2.40
75 0.415 0.211 0.564- 96 2.37 73 2.38 121 2.38 88 2.39
76 0.416 0.528 0.311- 63 2.36 122 2.38 74 2.38 55 2.39
77 0.248 0.465 0.479- 31 2.37 66 2.37 79 2.37 74 2.40
78 0.248 0.274 0.396- 73 2.36 32 2.37 80 2.37 65 2.37
79 0.415 0.465 0.563- 84 2.37 77 2.37 125 2.37 92 2.40
80 0.415 0.274 0.313- 59 2.37 78 2.37 126 2.37 51 2.37
81 0.248 0.338 0.813- 35 2.37 83 2.37 94 2.37 82 2.37
82 0.248 0.401 0.729- 36 2.37 84 2.37 93 2.37 81 2.37
83 0.415 0.338 0.896- 81 2.37 129 2.37 64 2.37 52 2.37
84 0.415 0.401 0.646- 82 2.37 130 2.37 79 2.37 67 2.37
85 0.251 0.594 0.815- 168 1.66 39 2.37 87 2.37 90 2.40
86 0.245 0.146 0.730- 169 1.69 88 2.38 40 2.38 89 2.39
87 0.418 0.593 0.899- 170 1.69 85 2.37 133 2.38 60 2.38
88 0.412 0.146 0.645- 171 1.69 86 2.38 134 2.38 75 2.39
89 0.248 0.210 0.812- 94 2.37 43 2.38 91 2.38 86 2.39
90 0.250 0.529 0.732- 93 2.37 44 2.38 92 2.39 85 2.40
91 0.415 0.210 0.897- 64 2.37 137 2.38 89 2.38 56 2.39
92 0.417 0.529 0.647- 138 2.37 90 2.39 71 2.40 79 2.40
93 0.248 0.465 0.813- 47 2.37 95 2.37 82 2.37 90 2.37
94 0.248 0.274 0.729- 89 2.37 48 2.37 96 2.37 81 2.37
95 0.415 0.465 0.896- 60 2.36 93 2.37 141 2.37 52 2.37
96 0.415 0.274 0.646- 75 2.37 94 2.37 142 2.37 67 2.37
97 0.582 0.338 0.146- 99 2.37 51 2.37 110 2.37 98 2.37
98 0.582 0.401 0.063- 100 2.37 109 2.37 97 2.37 52 2.37
99 0.748 0.338 0.229- 97 2.37 1 2.37 128 2.37 116 2.37
100 0.748 0.401 0.979- 98 2.37 143 2.37 131 2.37 2 2.37
101 0.585 0.593 0.146- 172 1.69 55 2.38 103 2.38 106 2.39
102 0.579 0.146 0.063- 173 1.69 56 2.38 104 2.38 105 2.39
103 0.752 0.593 0.230- 174 1.69 5 2.38 101 2.38 124 2.39
104 0.745 0.145 0.979- 175 1.69 6 2.38 102 2.38 139 2.39
105 0.581 0.210 0.145- 110 2.37 107 2.38 59 2.39 102 2.39
106 0.582 0.528 0.064- 109 2.36 60 2.38 108 2.38 101 2.39
107 0.748 0.210 0.230- 128 2.37 105 2.38 9 2.39 120 2.39
108 0.748 0.528 0.978- 143 2.36 10 2.38 106 2.38 135 2.40
109 0.582 0.465 0.146- 106 2.36 111 2.37 63 2.37 98 2.37
110 0.582 0.274 0.063- 105 2.37 112 2.37 97 2.37 64 2.37
111 0.748 0.465 0.229- 124 2.35 109 2.37 13 2.37 116 2.37
112 0.748 0.274 0.979- 139 2.37 110 2.37 131 2.37 14 2.37
113 0.582 0.338 0.479- 115 2.37 126 2.37 114 2.37 67 2.37
114 0.582 0.401 0.396- 116 2.37 68 2.37 125 2.37 113 2.37
115 0.748 0.338 0.563- 113 2.37 144 2.37 132 2.37 17 2.37
116 0.748 0.401 0.313- 114 2.37 18 2.37 111 2.37 99 2.37
117 0.588 0.591 0.476- 176 1.70 122 2.37 71 2.37 119 2.38
118 0.579 0.146 0.397- 177 1.69 72 2.38 120 2.38 121 2.39
119 0.753 0.593 0.562- 178 1.70 117 2.38 21 2.38 140 2.39
120 0.745 0.146 0.312- 179 1.69 22 2.38 118 2.38 107 2.39
121 0.581 0.210 0.478- 126 2.36 75 2.38 123 2.38 118 2.39
122 0.584 0.527 0.395- 125 2.36 117 2.37 124 2.37 76 2.38
123 0.748 0.211 0.564- 144 2.37 25 2.38 121 2.38 136 2.39
124 0.751 0.528 0.311- 111 2.35 122 2.37 26 2.39 103 2.39
125 0.582 0.465 0.479- 122 2.36 127 2.37 114 2.37 79 2.37
126 0.582 0.274 0.396- 121 2.36 128 2.37 80 2.37 113 2.37
127 0.748 0.465 0.563- 140 2.36 125 2.37 132 2.37 29 2.37
128 0.748 0.274 0.313- 107 2.37 126 2.37 30 2.37 99 2.37
129 0.582 0.338 0.813- 131 2.37 83 2.37 142 2.37 130 2.37
130 0.582 0.401 0.729- 132 2.37 84 2.37 141 2.37 129 2.37
131 0.748 0.338 0.896- 129 2.37 33 2.37 112 2.37 100 2.37
132 0.748 0.401 0.646- 130 2.37 34 2.37 127 2.37 115 2.37
133 0.582 0.593 0.812- 180 1.70 87 2.38 135 2.38 138 2.39
134 0.579 0.146 0.730- 181 1.69 136 2.38 88 2.38 137 2.39
135 0.750 0.593 0.896- 182 1.69 133 2.38 37 2.38 108 2.40
136 0.745 0.146 0.645- 183 1.69 134 2.38 38 2.38 123 2.39
137 0.582 0.210 0.812- 142 2.37 91 2.38 139 2.38 134 2.39
138 0.584 0.528 0.731- 141 2.36 92 2.37 140 2.39 133 2.39
139 0.748 0.210 0.897- 112 2.37 41 2.38 137 2.38 104 2.39
140 0.750 0.528 0.645- 127 2.36 42 2.38 138 2.39 119 2.39
141 0.582 0.465 0.813- 138 2.36 143 2.37 95 2.37 130 2.37
142 0.582 0.274 0.729- 137 2.37 144 2.37 96 2.37 129 2.37
143 0.748 0.465 0.896- 108 2.36 141 2.37 45 2.37 100 2.37
144 0.748 0.274 0.646- 123 2.37 142 2.37 46 2.37 115 2.37
145 0.724 0.777 0.550- 186 1.65 189 1.66 266 1.86 268 1.90
146 0.609 0.784 0.373- 188 1.66 184 1.67 266 1.87 267 1.90
147 0.456 0.754 0.532- 185 1.65 187 1.74 268 1.88 267 1.89
148 0.923 0.636 0.078- 190 1.00 5 1.69
149 0.905 0.103 0.129- 191 1.00 6 1.69
150 0.092 0.639 0.284- 192 0.99 7 1.66
151 0.072 0.103 0.913- 193 1.00 8 1.69
152 0.931 0.636 0.414- 194 1.00 21 1.69
153 0.905 0.103 0.463- 195 1.00 22 1.69
154 0.095 0.635 0.630- 196 1.00 23 1.69
155 0.072 0.103 0.246- 197 1.00 24 1.69
156 0.925 0.636 0.746- 198 1.00 37 1.70
157 0.905 0.103 0.796- 199 1.00 38 1.69
158 0.090 0.636 0.964- 200 1.00 39 1.69
159 0.072 0.103 0.580- 201 1.00 40 1.69
160 0.258 0.636 0.078- 202 1.00 53 1.70
161 0.239 0.103 0.129- 203 1.00 54 1.69
162 0.420 0.636 0.294- 204 1.00 55 1.70
163 0.405 0.103 0.913- 205 1.00 56 1.69
164 0.267 0.638 0.422- 206 0.99 69 1.71
165 0.239 0.103 0.463- 207 1.00 70 1.69
166 0.430 0.640 0.614- 208 1.02 71 1.67
167 0.405 0.103 0.246- 209 1.00 72 1.69
168 0.257 0.639 0.758- 210 0.99 85 1.66
169 0.239 0.103 0.796- 211 1.00 86 1.69
170 0.426 0.635 0.964- 212 1.01 87 1.69
171 0.405 0.103 0.580- 213 1.00 88 1.69
172 0.592 0.636 0.080- 214 1.01 101 1.69
173 0.572 0.103 0.129- 215 1.00 102 1.69
174 0.762 0.636 0.295- 216 1.00 103 1.69
175 0.739 0.103 0.913- 217 1.00 104 1.69
176 0.591 0.635 0.411- 218 1.00 117 1.70
177 0.572 0.103 0.463- 219 1.00 118 1.69
178 0.756 0.635 0.629- 220 1.00 119 1.70
179 0.739 0.103 0.246- 221 1.00 120 1.69
180 0.585 0.636 0.746- 222 0.99 133 1.70
181 0.572 0.103 0.796- 223 1.00 134 1.69
182 0.757 0.636 0.961- 224 1.00 135 1.69
183 0.739 0.103 0.579- 225 1.00 136 1.69
184 0.597 0.836 0.344- 279 1.44 146 1.67
185 0.418 0.792 0.598- 271 1.43 147 1.65
186 0.708 0.826 0.589- 281 1.43 145 1.65
187 0.349 0.715 0.534- 277 1.48 147 1.74
188 0.635 0.751 0.295- 275 1.43 146 1.66
189 0.847 0.759 0.590- 269 1.44 145 1.66
190 0.857 0.638 0.038- 148 1.00
191 0.971 0.100 0.169- 149 1.00
192 0.043 0.641 0.333- 150 0.99
193 0.137 0.100 0.873- 151 1.00
194 0.868 0.638 0.372- 152 1.00
195 0.971 0.101 0.503- 153 1.00
196 0.031 0.637 0.671- 154 1.00
197 0.137 0.100 0.206- 155 1.00
198 0.860 0.638 0.706- 156 1.00
199 0.971 0.100 0.836- 157 1.00
200 0.024 0.638 0.004- 158 1.00
201 0.137 0.101 0.540- 159 1.00
202 0.192 0.638 0.038- 160 1.00
203 0.304 0.100 0.169- 161 1.00
204 0.351 0.639 0.331- 162 1.00
205 0.471 0.100 0.873- 163 1.00
206 0.288 0.665 0.452- 164 0.99
207 0.304 0.101 0.503- 165 1.00
208 0.392 0.667 0.588- 166 1.02
209 0.471 0.101 0.206- 167 1.00
210 0.206 0.639 0.710- 168 0.99
211 0.304 0.100 0.836- 169 1.00
212 0.360 0.638 0.004- 170 1.01
213 0.471 0.101 0.540- 171 1.00
214 0.526 0.638 0.039- 172 1.01
215 0.637 0.101 0.169- 173 1.00
216 0.697 0.639 0.334- 174 1.00
217 0.804 0.100 0.873- 175 1.00
218 0.525 0.637 0.372- 176 1.00
219 0.637 0.101 0.503- 177 1.00
220 0.689 0.637 0.668- 178 1.00
221 0.804 0.101 0.206- 179 1.00
222 0.517 0.640 0.711- 180 0.99
223 0.637 0.100 0.836- 181 1.00
224 0.692 0.638 0.002- 182 1.00
225 0.804 0.101 0.540- 183 1.00
226 0.800 0.767 0.712- 269 1.10
227 0.922 0.733 0.692- 269 1.10
228 0.983 0.805 0.752- 270 1.10
229 0.912 0.834 0.672- 270 1.10
230 0.035 0.800 0.650- 270 1.10
231 0.349 0.851 0.559- 271 1.10
232 0.246 0.811 0.588- 271 1.11
233 0.263 0.868 0.696- 272 1.10
234 0.413 0.856 0.706- 272 1.10
235 0.308 0.816 0.734- 272 1.10
236 0.294 0.802 0.443- 273 1.10
237 0.405 0.840 0.421- 273 1.10
238 0.258 0.834 0.309- 274 1.10
239 0.293 0.777 0.295- 274 1.10
240 0.397 0.819 0.274- 274 1.10
241 0.518 0.719 0.220- 275 1.10
242 0.515 0.777 0.212- 275 1.10
243 0.610 0.742 0.091- 276 1.10
244 0.716 0.718 0.156- 276 1.10
245 0.709 0.777 0.145- 276 1.10
246 0.200 0.693 0.593- 277 1.10
247 0.235 0.748 0.613- 277 1.10
248 0.060 0.740 0.526- 278 1.11
249 0.141 0.712 0.450- 278 1.10
250 0.169 0.768 0.472- 278 1.10
251 0.771 0.849 0.320- 279 1.11
252 0.678 0.848 0.233- 279 1.11
253 0.732 0.925 0.267- 280 1.10
254 0.678 0.918 0.369- 280 1.10
255 0.581 0.917 0.284- 280 1.10
256 0.620 0.860 0.496- 281 1.11
257 0.564 0.865 0.597- 281 1.10
258 0.740 0.908 0.638- 282 1.10
259 0.666 0.933 0.555- 282 1.10
260 0.796 0.903 0.537- 282 1.10
261 0.775 0.743 0.422- 266 1.10
262 0.807 0.800 0.417- 266 1.10
263 0.436 0.741 0.390- 267 1.11
264 0.630 0.706 0.552- 268 1.10
265 0.592 0.736 0.642- 268 1.11
266 0.741 0.776 0.437- 262 1.10 261 1.10 145 1.86 146 1.87
267 0.463 0.772 0.421- 263 1.11 273 1.56 147 1.89 146 1.90
268 0.600 0.738 0.575- 264 1.10 265 1.11 147 1.88 145 1.90
269 0.878 0.764 0.674- 227 1.10 226 1.10 189 1.44 270 1.52
270 0.956 0.803 0.688- 229 1.10 230 1.10 228 1.10 269 1.52
271 0.331 0.825 0.603- 231 1.10 232 1.11 185 1.43 272 1.52
272 0.329 0.842 0.690- 233 1.10 234 1.10 235 1.10 271 1.52
273 0.370 0.807 0.404- 237 1.10 236 1.10 274 1.53 267 1.56
274 0.328 0.809 0.316- 240 1.10 238 1.10 239 1.10 273 1.53
275 0.573 0.749 0.219- 241 1.10 242 1.10 188 1.43 276 1.52
276 0.657 0.746 0.149- 244 1.10 243 1.10 245 1.10 275 1.52
277 0.232 0.723 0.565- 247 1.10 246 1.10 187 1.48 278 1.52
278 0.146 0.737 0.499- 250 1.10 249 1.10 248 1.11 277 1.52
279 0.684 0.858 0.298- 252 1.11 251 1.11 184 1.44 280 1.52
280 0.668 0.908 0.305- 254 1.10 255 1.10 253 1.10 279 1.52
281 0.644 0.863 0.561- 257 1.10 256 1.11 186 1.43 282 1.52
282 0.716 0.904 0.574- 259 1.10 260 1.10 258 1.10 281 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)
0.915160930 0.337613180 0.146117550
0.915160930 0.401072640 0.062784220
0.081827600 0.337613180 0.229450880
0.081827600 0.401072640 0.979450880
0.917192200 0.592617820 0.143631430
0.912063940 0.145496110 0.063404680
0.083979810 0.593884990 0.227218130
0.078733810 0.145469700 0.978755190
0.914437560 0.210456820 0.145232020
0.913914260 0.527754670 0.062933890
0.081093470 0.210450340 0.230315160
0.080794930 0.527732830 0.979070300
0.915160930 0.464532100 0.146117550
0.915160930 0.274153720 0.062784220
0.081827600 0.464532100 0.229450880
0.081827600 0.274153720 0.979450880
0.915160930 0.337613180 0.479450880
0.915160930 0.401072640 0.396117550
0.081827600 0.337613180 0.562784220
0.081827600 0.401072640 0.312784220
0.921749910 0.593324010 0.479013980
0.911943310 0.145493680 0.396781400
0.087463580 0.592370130 0.564467180
0.078587850 0.145466150 0.312097560
0.914648200 0.210478950 0.478520590
0.917075430 0.528358140 0.396937060
0.081274260 0.210486050 0.563592790
0.082756500 0.529106110 0.310876450
0.915160930 0.464532100 0.479450880
0.915160930 0.274153720 0.396117550
0.081827600 0.464532100 0.562784220
0.081827600 0.274153720 0.312784220
0.915160930 0.337613180 0.812784220
0.915160930 0.401072640 0.729450880
0.081827600 0.337613180 0.896117550
0.081827600 0.401072640 0.646117550
0.918020550 0.593035870 0.812124000
0.911896010 0.145505240 0.730070170
0.083403990 0.592587120 0.898251450
0.078536000 0.145553960 0.645432460
0.914904580 0.210444610 0.811907950
0.916072800 0.528106110 0.730218960
0.081578550 0.210459610 0.897007870
0.083731010 0.527811860 0.646227430
0.915160930 0.464532100 0.812784220
0.915160930 0.274153720 0.729450880
0.081827600 0.464532100 0.896117550
0.081827600 0.274153720 0.646117550
0.248494260 0.337613180 0.146117550
0.248494260 0.401072640 0.062784220
0.415160930 0.337613180 0.229450880
0.415160930 0.401072640 0.979450880
0.250426860 0.592630020 0.143358190
0.245386790 0.145478590 0.063411470
0.416277530 0.593019940 0.228460780
0.412055140 0.145470900 0.978764500
0.247770340 0.210449980 0.145214690
0.248457400 0.527696810 0.062844870
0.414382270 0.210462930 0.230319920
0.415845750 0.527679560 0.979280780
0.248494260 0.464532100 0.146117550
0.248494260 0.274153720 0.062784220
0.415160930 0.464532100 0.229450880
0.415160930 0.274153720 0.979450880
0.248494260 0.337613180 0.479450880
0.248494260 0.401072640 0.396117550
0.415160930 0.337613180 0.562784220
0.415160930 0.401072640 0.312784220
0.256185440 0.592391460 0.481907440
0.245260250 0.145511570 0.396745020
0.424056960 0.593026830 0.562334700
0.411940560 0.145490120 0.312092010
0.247933300 0.210490920 0.478553290
0.249470020 0.529049180 0.395988320
0.414652050 0.210511930 0.563533880
0.416231850 0.528356610 0.311057370
0.248494260 0.464532100 0.479450880
0.248494260 0.274153720 0.396117550
0.415160930 0.464532100 0.562784220
0.415160930 0.274153720 0.312784220
0.248494260 0.337613180 0.812784220
0.248494260 0.401072640 0.729450880
0.415160930 0.337613180 0.896117550
0.415160930 0.401072640 0.646117550
0.250595600 0.593617620 0.815451070
0.245223550 0.145513460 0.730067070
0.417623250 0.592547610 0.898640880
0.411893040 0.145596250 0.645445020
0.248221940 0.210446970 0.811921210
0.250045190 0.528997390 0.731628030
0.414906100 0.210458520 0.897010070
0.417455380 0.529017330 0.647074720
0.248494260 0.464532100 0.812784220
0.248494260 0.274153720 0.729450880
0.415160930 0.464532100 0.896117550
0.415160930 0.274153720 0.646117550
0.581827600 0.337613180 0.146117550
0.581827600 0.401072640 0.062784220
0.748494260 0.337613180 0.229450880
0.748494260 0.401072640 0.979450880
0.584828360 0.593278810 0.145775970
0.578718460 0.145508410 0.063408460
0.752478110 0.593091010 0.229602890
0.745395610 0.145491150 0.978760600
0.581100180 0.210464680 0.145247080
0.582265980 0.528190730 0.064023820
0.747742980 0.210467720 0.230330840
0.747826640 0.528289350 0.977855540
0.581827600 0.464532100 0.146117550
0.581827600 0.274153720 0.062784220
0.748494260 0.464532100 0.229450880
0.748494260 0.274153720 0.979450880
0.581827600 0.337613180 0.479450880
0.581827600 0.401072640 0.396117550
0.748494260 0.337613180 0.562784220
0.748494260 0.401072640 0.312784220
0.587816120 0.591364470 0.475801780
0.578597700 0.145507770 0.396752140
0.753075010 0.592650130 0.562112660
0.745295320 0.145505990 0.312111780
0.581315860 0.210481560 0.478498830
0.584299350 0.527162590 0.394529260
0.747971730 0.210512000 0.563554860
0.751093400 0.528077080 0.311039840
0.581827600 0.464532100 0.479450880
0.581827600 0.274153720 0.396117550
0.748494260 0.464532100 0.562784220
0.748494260 0.274153720 0.312784220
0.581827600 0.337613180 0.812784220
0.581827600 0.401072640 0.729450880
0.748494260 0.337613180 0.896117550
0.748494260 0.401072640 0.646117550
0.582275140 0.593060840 0.812471390
0.578584990 0.145508490 0.730061990
0.750251830 0.593374720 0.895699200
0.745223430 0.145604670 0.645414020
0.581538980 0.210442020 0.811914490
0.583863610 0.528112260 0.730989350
0.748248740 0.210469990 0.896983910
0.749741080 0.528092740 0.645016620
0.581827600 0.464532100 0.812784220
0.581827600 0.274153720 0.729450880
0.748494260 0.464532100 0.896117550
0.748494260 0.274153720 0.646117550
0.724095840 0.776723010 0.549539160
0.608596120 0.783775610 0.373020500
0.456477100 0.754312540 0.531522470
0.922536330 0.635576070 0.078148900
0.905401710 0.102762770 0.129298580
0.091857120 0.638843510 0.284033250
0.071975570 0.102698020 0.912953780
0.931232480 0.636071840 0.414023440
0.905359470 0.102758520 0.462677130
0.095006220 0.634954810 0.630370470
0.072071380 0.102730410 0.246216840
0.925308490 0.635643730 0.745743090
0.905296960 0.102695150 0.795776620
0.089554590 0.635540040 0.963568610
0.071989470 0.102806270 0.579562700
0.258210570 0.635536590 0.077803380
0.238717720 0.102751720 0.129307340
0.419582510 0.635964150 0.294149000
0.405340910 0.102700270 0.912955830
0.267458150 0.638072240 0.422395130
0.238696920 0.102800220 0.462685460
0.429722580 0.640290690 0.614219330
0.405409600 0.102770590 0.246182530
0.257240540 0.638598880 0.758318350
0.238687710 0.102702970 0.795774020
0.426141210 0.635345210 0.964305130
0.405334350 0.102878430 0.579503930
0.591670190 0.635833600 0.079578910
0.572087050 0.102795930 0.129334960
0.762210090 0.635673530 0.295340890
0.738634540 0.102721600 0.912959950
0.590888780 0.634984020 0.411178090
0.572038730 0.102782890 0.462672320
0.755717070 0.634943460 0.629274950
0.738782990 0.102808100 0.246149440
0.585340380 0.635668910 0.745893960
0.572004600 0.102675260 0.795724350
0.756935150 0.636147660 0.961462670
0.738622670 0.102890140 0.579474720
0.597126610 0.836093370 0.344301100
0.418260100 0.792261790 0.597572750
0.707903270 0.826220620 0.588694000
0.348931560 0.714561630 0.533672580
0.634888420 0.750985920 0.294556860
0.847182710 0.759281090 0.589573230
0.857497140 0.637880250 0.038111250
0.970737470 0.100479950 0.169087330
0.042951460 0.640502730 0.333378000
0.137243190 0.100381590 0.873135880
0.868465190 0.638237020 0.372427320
0.970642230 0.100520860 0.502542360
0.030966350 0.637218500 0.671211230
0.137378700 0.100489900 0.206379550
0.859863790 0.637776000 0.706061580
0.970549170 0.100405640 0.835621590
0.024210480 0.637910860 0.003505940
0.137289740 0.100564690 0.539726250
0.192354550 0.638082350 0.038323310
0.304050040 0.100471580 0.169099180
0.351306810 0.638719740 0.330858530
0.470603010 0.100381560 0.873135850
0.287888380 0.665212400 0.452056800
0.303984250 0.100589870 0.502554880
0.391830770 0.667048370 0.588048090
0.470717780 0.100540140 0.206341000
0.206272880 0.639479660 0.709978600
0.303928250 0.100425860 0.835632970
0.360046820 0.637896150 0.003703250
0.470646910 0.100629280 0.539669580
0.526366040 0.637671440 0.039382480
0.637420190 0.100542540 0.169138590
0.696509790 0.638993000 0.334284420
0.803899210 0.100400470 0.873137070
0.524987900 0.636906400 0.371917560
0.637313310 0.100606060 0.502567970
0.688803620 0.636825070 0.667677900
0.804097670 0.100581670 0.206308650
0.516609980 0.640146530 0.710694760
0.637231870 0.100398370 0.835590590
0.692047030 0.638262410 0.001640720
0.803969340 0.100617430 0.539673420
0.799837790 0.767129480 0.712339120
0.921571050 0.733376860 0.692156610
0.982533970 0.804876770 0.752230590
0.911921300 0.833895800 0.671670150
0.034570640 0.800498580 0.650138190
0.349450240 0.851348850 0.559443020
0.245548000 0.811010450 0.587592820
0.262909200 0.868312280 0.695976830
0.413297890 0.856370950 0.705878860
0.308265960 0.816208820 0.733905610
0.294355080 0.801859030 0.442706170
0.404623220 0.839551170 0.420960930
0.258296570 0.833732530 0.309303860
0.293291790 0.777361840 0.295477910
0.397391150 0.818894470 0.273978320
0.517645270 0.719065700 0.220400320
0.515181630 0.777310680 0.212234160
0.610311170 0.742452870 0.090731290
0.715960740 0.718418940 0.155835050
0.709083320 0.776604500 0.145168660
0.200144950 0.692676250 0.592718730
0.235403250 0.748318620 0.612742260
0.059559090 0.739915770 0.526020060
0.140668990 0.711863040 0.449993120
0.169498280 0.768458230 0.471827180
0.770867110 0.848884790 0.319628230
0.677517100 0.848288610 0.233149080
0.731739340 0.925022110 0.267433090
0.678247810 0.918089920 0.368856750
0.581213220 0.917110960 0.284074630
0.620309090 0.859991010 0.495945520
0.563545180 0.865486650 0.596536330
0.740477650 0.907750270 0.638417450
0.666238640 0.933392770 0.555421950
0.795658400 0.902807790 0.537204540
0.775063580 0.743036750 0.422024500
0.806549200 0.799574280 0.417194940
0.435967200 0.740945640 0.389646600
0.629731340 0.706452790 0.551702510
0.591970330 0.735608290 0.642022810
0.740594850 0.775809120 0.436983750
0.462935120 0.771550450 0.420870070
0.600041800 0.738418620 0.575089350
0.877790800 0.763981120 0.674079100
0.956336500 0.803247620 0.687741360
0.330597080 0.824942160 0.603477710
0.328600590 0.842494850 0.690104710
0.370154470 0.807254090 0.403542180
0.327612350 0.809283100 0.315578510
0.572655520 0.748642590 0.219156030
0.657145050 0.746440450 0.148562060
0.231556870 0.723235320 0.564621980
0.146276540 0.736611000 0.498767500
0.684105600 0.858347450 0.297725020
0.667773690 0.907623570 0.305094560
0.644129460 0.863324190 0.561025030
0.716173680 0.904349860 0.573801060
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
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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)
0.91516093 0.33761318 0.14611755
0.91516093 0.40107264 0.06278422
0.08182760 0.33761318 0.22945088
0.08182760 0.40107264 0.97945088
0.91719220 0.59261782 0.14363143
0.91206394 0.14549611 0.06340468
0.08397981 0.59388499 0.22721813
0.07873381 0.14546970 0.97875519
0.91443756 0.21045682 0.14523202
0.91391426 0.52775467 0.06293389
0.08109347 0.21045034 0.23031516
0.08079493 0.52773283 0.97907030
0.91516093 0.46453210 0.14611755
0.91516093 0.27415372 0.06278422
0.08182760 0.46453210 0.22945088
0.08182760 0.27415372 0.97945088
0.91516093 0.33761318 0.47945088
0.91516093 0.40107264 0.39611755
0.08182760 0.33761318 0.56278422
0.08182760 0.40107264 0.31278422
0.92174991 0.59332401 0.47901398
0.91194331 0.14549368 0.39678140
0.08746358 0.59237013 0.56446718
0.07858785 0.14546615 0.31209756
0.91464820 0.21047895 0.47852059
0.91707543 0.52835814 0.39693706
0.08127426 0.21048605 0.56359279
0.08275650 0.52910611 0.31087645
0.91516093 0.46453210 0.47945088
0.91516093 0.27415372 0.39611755
0.08182760 0.46453210 0.56278422
0.08182760 0.27415372 0.31278422
0.91516093 0.33761318 0.81278422
0.91516093 0.40107264 0.72945088
0.08182760 0.33761318 0.89611755
0.08182760 0.40107264 0.64611755
0.91802055 0.59303587 0.81212400
0.91189601 0.14550524 0.73007017
0.08340399 0.59258712 0.89825145
0.07853600 0.14555396 0.64543246
0.91490458 0.21044461 0.81190795
0.91607280 0.52810611 0.73021896
0.08157855 0.21045961 0.89700787
0.08373101 0.52781186 0.64622743
0.91516093 0.46453210 0.81278422
0.91516093 0.27415372 0.72945088
0.08182760 0.46453210 0.89611755
0.08182760 0.27415372 0.64611755
0.24849426 0.33761318 0.14611755
0.24849426 0.40107264 0.06278422
0.41516093 0.33761318 0.22945088
0.41516093 0.40107264 0.97945088
0.25042686 0.59263002 0.14335819
0.24538679 0.14547859 0.06341147
0.41627753 0.59301994 0.22846078
0.41205514 0.14547090 0.97876450
0.24777034 0.21044998 0.14521469
0.24845740 0.52769681 0.06284487
0.41438227 0.21046293 0.23031992
0.41584575 0.52767956 0.97928078
0.24849426 0.46453210 0.14611755
0.24849426 0.27415372 0.06278422
0.41516093 0.46453210 0.22945088
0.41516093 0.27415372 0.97945088
0.24849426 0.33761318 0.47945088
0.24849426 0.40107264 0.39611755
0.41516093 0.33761318 0.56278422
0.41516093 0.40107264 0.31278422
0.25618544 0.59239146 0.48190744
0.24526025 0.14551157 0.39674502
0.42405696 0.59302683 0.56233470
0.41194056 0.14549012 0.31209201
0.24793330 0.21049092 0.47855329
0.24947002 0.52904918 0.39598832
0.41465205 0.21051193 0.56353388
0.41623185 0.52835661 0.31105737
0.24849426 0.46453210 0.47945088
0.24849426 0.27415372 0.39611755
0.41516093 0.46453210 0.56278422
0.41516093 0.27415372 0.31278422
0.24849426 0.33761318 0.81278422
0.24849426 0.40107264 0.72945088
0.41516093 0.33761318 0.89611755
0.41516093 0.40107264 0.64611755
0.25059560 0.59361762 0.81545107
0.24522355 0.14551346 0.73006707
0.41762325 0.59254761 0.89864088
0.41189304 0.14559625 0.64544502
0.24822194 0.21044697 0.81192121
0.25004519 0.52899739 0.73162803
0.41490610 0.21045852 0.89701007
0.41745538 0.52901733 0.64707472
0.24849426 0.46453210 0.81278422
0.24849426 0.27415372 0.72945088
0.41516093 0.46453210 0.89611755
0.41516093 0.27415372 0.64611755
0.58182760 0.33761318 0.14611755
0.58182760 0.40107264 0.06278422
0.74849426 0.33761318 0.22945088
0.74849426 0.40107264 0.97945088
0.58482836 0.59327881 0.14577597
0.57871846 0.14550841 0.06340846
0.75247811 0.59309101 0.22960289
0.74539561 0.14549115 0.97876060
0.58110018 0.21046468 0.14524708
0.58226598 0.52819073 0.06402382
0.74774298 0.21046772 0.23033084
0.74782664 0.52828935 0.97785554
0.58182760 0.46453210 0.14611755
0.58182760 0.27415372 0.06278422
0.74849426 0.46453210 0.22945088
0.74849426 0.27415372 0.97945088
0.58182760 0.33761318 0.47945088
0.58182760 0.40107264 0.39611755
0.74849426 0.33761318 0.56278422
0.74849426 0.40107264 0.31278422
0.58781612 0.59136447 0.47580178
0.57859770 0.14550777 0.39675214
0.75307501 0.59265013 0.56211266
0.74529532 0.14550599 0.31211178
0.58131586 0.21048156 0.47849883
0.58429935 0.52716259 0.39452926
0.74797173 0.21051200 0.56355486
0.75109340 0.52807708 0.31103984
0.58182760 0.46453210 0.47945088
0.58182760 0.27415372 0.39611755
0.74849426 0.46453210 0.56278422
0.74849426 0.27415372 0.31278422
0.58182760 0.33761318 0.81278422
0.58182760 0.40107264 0.72945088
0.74849426 0.33761318 0.89611755
0.74849426 0.40107264 0.64611755
0.58227514 0.59306084 0.81247139
0.57858499 0.14550849 0.73006199
0.75025183 0.59337472 0.89569920
0.74522343 0.14560467 0.64541402
0.58153898 0.21044202 0.81191449
0.58386361 0.52811226 0.73098935
0.74824874 0.21046999 0.89698391
0.74974108 0.52809274 0.64501662
0.58182760 0.46453210 0.81278422
0.58182760 0.27415372 0.72945088
0.74849426 0.46453210 0.89611755
0.74849426 0.27415372 0.64611755
0.72409584 0.77672301 0.54953916
0.60859612 0.78377561 0.37302050
0.45647710 0.75431254 0.53152247
0.92253633 0.63557607 0.07814890
0.90540171 0.10276277 0.12929858
0.09185712 0.63884351 0.28403325
0.07197557 0.10269802 0.91295378
0.93123248 0.63607184 0.41402344
0.90535947 0.10275852 0.46267713
0.09500622 0.63495481 0.63037047
0.07207138 0.10273041 0.24621684
0.92530849 0.63564373 0.74574309
0.90529696 0.10269515 0.79577662
0.08955459 0.63554004 0.96356861
0.07198947 0.10280627 0.57956270
0.25821057 0.63553659 0.07780338
0.23871772 0.10275172 0.12930734
0.41958251 0.63596415 0.29414900
0.40534091 0.10270027 0.91295583
0.26745815 0.63807224 0.42239513
0.23869692 0.10280022 0.46268546
0.42972258 0.64029069 0.61421933
0.40540960 0.10277059 0.24618253
0.25724054 0.63859888 0.75831835
0.23868771 0.10270297 0.79577402
0.42614121 0.63534521 0.96430513
0.40533435 0.10287843 0.57950393
0.59167019 0.63583360 0.07957891
0.57208705 0.10279593 0.12933496
0.76221009 0.63567353 0.29534089
0.73863454 0.10272160 0.91295995
0.59088878 0.63498402 0.41117809
0.57203873 0.10278289 0.46267232
0.75571707 0.63494346 0.62927495
0.73878299 0.10280810 0.24614944
0.58534038 0.63566891 0.74589396
0.57200460 0.10267526 0.79572435
0.75693515 0.63614766 0.96146267
0.73862267 0.10289014 0.57947472
0.59712661 0.83609337 0.34430110
0.41826010 0.79226179 0.59757275
0.70790327 0.82622062 0.58869400
0.34893156 0.71456163 0.53367258
0.63488842 0.75098592 0.29455686
0.84718271 0.75928109 0.58957323
0.85749714 0.63788025 0.03811125
0.97073747 0.10047995 0.16908733
0.04295146 0.64050273 0.33337800
0.13724319 0.10038159 0.87313588
0.86846519 0.63823702 0.37242732
0.97064223 0.10052086 0.50254236
0.03096635 0.63721850 0.67121123
0.13737870 0.10048990 0.20637955
0.85986379 0.63777600 0.70606158
0.97054917 0.10040564 0.83562159
0.02421048 0.63791086 0.00350594
0.13728974 0.10056469 0.53972625
0.19235455 0.63808235 0.03832331
0.30405004 0.10047158 0.16909918
0.35130681 0.63871974 0.33085853
0.47060301 0.10038156 0.87313585
0.28788838 0.66521240 0.45205680
0.30398425 0.10058987 0.50255488
0.39183077 0.66704837 0.58804809
0.47071778 0.10054014 0.20634100
0.20627288 0.63947966 0.70997860
0.30392825 0.10042586 0.83563297
0.36004682 0.63789615 0.00370325
0.47064691 0.10062928 0.53966958
0.52636604 0.63767144 0.03938248
0.63742019 0.10054254 0.16913859
0.69650979 0.63899300 0.33428442
0.80389921 0.10040047 0.87313707
0.52498790 0.63690640 0.37191756
0.63731331 0.10060606 0.50256797
0.68880362 0.63682507 0.66767790
0.80409767 0.10058167 0.20630865
0.51660998 0.64014653 0.71069476
0.63723187 0.10039837 0.83559059
0.69204703 0.63826241 0.00164072
0.80396934 0.10061743 0.53967342
0.79983779 0.76712948 0.71233912
0.92157105 0.73337686 0.69215661
0.98253397 0.80487677 0.75223059
0.91192130 0.83389580 0.67167015
0.03457064 0.80049858 0.65013819
0.34945024 0.85134885 0.55944302
0.24554800 0.81101045 0.58759282
0.26290920 0.86831228 0.69597683
0.41329789 0.85637095 0.70587886
0.30826596 0.81620882 0.73390561
0.29435508 0.80185903 0.44270617
0.40462322 0.83955117 0.42096093
0.25829657 0.83373253 0.30930386
0.29329179 0.77736184 0.29547791
0.39739115 0.81889447 0.27397832
0.51764527 0.71906570 0.22040032
0.51518163 0.77731068 0.21223416
0.61031117 0.74245287 0.09073129
0.71596074 0.71841894 0.15583505
0.70908332 0.77660450 0.14516866
0.20014495 0.69267625 0.59271873
0.23540325 0.74831862 0.61274226
0.05955909 0.73991577 0.52602006
0.14066899 0.71186304 0.44999312
0.16949828 0.76845823 0.47182718
0.77086711 0.84888479 0.31962823
0.67751710 0.84828861 0.23314908
0.73173934 0.92502211 0.26743309
0.67824781 0.91808992 0.36885675
0.58121322 0.91711096 0.28407463
0.62030909 0.85999101 0.49594552
0.56354518 0.86548665 0.59653633
0.74047765 0.90775027 0.63841745
0.66623864 0.93339277 0.55542195
0.79565840 0.90280779 0.53720454
0.77506358 0.74303675 0.42202450
0.80654920 0.79957428 0.41719494
0.43596720 0.74094564 0.38964660
0.62973134 0.70645279 0.55170251
0.59197033 0.73560829 0.64202281
0.74059485 0.77580912 0.43698375
0.46293512 0.77155045 0.42087007
0.60004180 0.73841862 0.57508935
0.87779080 0.76398112 0.67407910
0.95633650 0.80324762 0.68774136
0.33059708 0.82494216 0.60347771
0.32860059 0.84249485 0.69010471
0.37015447 0.80725409 0.40354218
0.32761235 0.80928310 0.31557851
0.57265552 0.74864259 0.21915603
0.65714505 0.74644045 0.14856206
0.23155687 0.72323532 0.56462198
0.14627654 0.73661100 0.49876750
0.68410560 0.85834745 0.29772502
0.66777369 0.90762357 0.30509456
0.64412946 0.86332419 0.56102503
0.71617368 0.90434986 0.57380106
position of ions in cartesian coordinates (Angst):
10.61658977 10.28630384 2.39720599
10.61658977 12.21976890 1.03003854
0.94926480 10.28630384 3.76437343
0.94926480 12.21976890 16.06888093
10.64015410 18.05571381 2.35641868
10.58066223 4.43293474 1.04021781
0.97423214 18.09432159 3.72774291
0.91337440 4.43213009 16.05746743
10.60819810 6.41213946 2.38267797
10.60212741 16.07948151 1.03249403
0.94074832 6.41194203 3.77855282
0.93728502 16.07881610 16.06263713
10.61658977 14.15323395 2.39720599
10.61658977 8.35283878 1.03003854
0.94926480 14.15323395 3.76437343
0.94926480 8.35283878 16.06888093
10.61658977 10.28630384 7.86587593
10.61658977 12.21976890 6.49870849
0.94926480 10.28630384 9.23304354
0.94926480 12.21976890 5.13154104
10.69302714 18.07722981 7.85870815
10.57926283 4.43286070 6.50959962
1.01464662 18.04816726 9.26065420
0.91168114 4.43202193 5.12027569
10.61064169 6.41281371 7.85061358
10.63879948 16.09786787 6.51215338
0.94284562 6.41303004 9.24630895
0.96004078 16.12065681 5.10024215
10.61658977 14.15323395 7.86587593
10.61658977 8.35283878 6.49870849
0.94926480 14.15323395 9.23304354
0.94926480 8.35283878 5.13154104
10.61658977 10.28630384 13.33454604
10.61658977 12.21976890 11.96737843
0.94926480 10.28630384 14.70171349
0.94926480 12.21976890 10.60021099
10.64976362 18.06845084 13.32371447
10.57871411 4.43321291 11.97753851
0.96755217 18.05477845 14.73672227
0.91107964 4.43469730 10.58897139
10.61361590 6.41176745 13.32016995
10.62716818 16.09018909 11.97997956
0.94637563 6.41222447 14.71632009
0.97134586 16.08122396 10.60201368
10.61658977 14.15323395 13.33454604
10.61658977 8.35283878 11.96737843
0.94926480 14.15323395 14.70171349
0.94926480 8.35283878 10.60021099
2.88272973 10.28630384 2.39720599
2.88272973 12.21976890 1.03003854
4.81619477 10.28630384 3.76437343
4.81619477 12.21976890 16.06888093
2.90514941 18.05608551 2.35193590
2.84668062 4.43240095 1.04032921
4.82914821 18.06796549 3.74812984
4.78016515 4.43216665 16.05762017
2.87433168 6.41193106 2.38239366
2.88230212 16.07771865 1.03103357
4.80716169 6.41232562 3.77863091
4.82413922 16.07719308 16.06609027
2.88272973 14.15323395 2.39720599
2.88272973 8.35283878 1.03003854
4.81619477 14.15323395 3.76437343
4.81619477 8.35283878 16.06888093
2.88272973 10.28630384 7.86587593
2.88272973 12.21976890 6.49870849
4.81619477 10.28630384 9.23304354
4.81619477 12.21976890 5.13154104
2.97195349 18.04881713 7.90617828
2.84521266 4.43340577 6.50900277
4.91939574 18.06817541 9.22566871
4.77883593 4.43275224 5.12018464
2.87622215 6.41317841 7.85115006
2.89404931 16.11892228 6.49658834
4.81029136 6.41381854 9.24534247
4.82861828 16.09782125 5.10321032
2.88272973 14.15323395 7.86587593
2.88272973 8.35283878 6.49870849
4.81619477 14.15323395 9.23304354
4.81619477 8.35283878 5.13154104
2.88272973 10.28630384 13.33454604
2.88272973 12.21976890 11.96737843
4.81619477 10.28630384 14.70171349
4.81619477 12.21976890 10.60021099
2.90710693 18.08617543 13.37829841
2.84478691 4.43346336 11.97748765
4.84475962 18.05357467 14.74311126
4.77828466 4.43598578 10.58917745
2.87957060 6.41183936 13.32038749
2.90072174 16.11734436 12.00309678
4.81323854 6.41219126 14.71635618
4.84281220 16.11795189 10.61591433
2.88272973 14.15323395 13.33454604
2.88272973 8.35283878 11.96737843
4.81619477 14.15323395 14.70171349
4.81619477 8.35283878 10.60021099
6.74965980 10.28630384 2.39720599
6.74965980 12.21976890 1.03003854
8.68312473 10.28630384 3.76437343
8.68312473 12.21976890 16.06888093
6.78447099 18.07585267 2.39160202
6.71359132 4.43330949 1.04027983
8.72934053 18.07013083 3.76686731
8.64717794 4.43278362 16.05755619
6.74122116 6.41237894 2.38292505
6.75474536 16.09276727 1.05037543
8.67440928 6.41247156 3.77881006
8.67537981 16.09577199 16.04270777
6.74965980 14.15323395 2.39720599
6.74965980 8.35283878 1.03003854
8.68312473 14.15323395 3.76437343
8.68312473 8.35283878 16.06888093
6.74965980 10.28630384 7.86587593
6.74965980 12.21976890 6.49870849
8.68312473 10.28630384 9.23304354
8.68312473 12.21976890 5.13154104
6.81913137 18.01752709 7.80600876
6.71219041 4.43328999 6.50911958
8.73626505 18.05669822 9.22202592
8.64601450 4.43323576 5.12050898
6.74372322 6.41289324 7.85025659
6.77833406 16.06144219 6.47265098
8.67706297 6.41382067 9.24568667
8.71327680 16.08930461 5.10292273
6.74965980 14.15323395 7.86587593
6.74965980 8.35283878 6.49870849
8.68312473 14.15323395 9.23304354
8.68312473 8.35283878 5.13154104
6.74965980 10.28630384 13.33454604
6.74965980 12.21976890 11.96737843
8.68312473 10.28630384 14.70171349
8.68312473 12.21976890 10.60021099
6.75485162 18.06921162 13.32941375
6.71204297 4.43331193 11.97740431
8.70351393 18.07877482 14.69485003
8.64518051 4.43624232 10.58866887
6.74631158 6.41168854 13.32027724
6.77327913 16.09037647 11.99261859
8.68027650 6.41254072 14.71592700
8.69758882 16.08978174 10.58214912
6.74965980 14.15323395 13.33454604
6.74965980 8.35283878 11.96737843
8.68312473 14.15323395 14.70171349
8.68312473 8.35283878 10.60021099
8.40008378 23.66497919 9.01574495
7.06019578 23.87985583 6.11977805
5.29549498 22.98218326 8.72016296
10.70215023 19.36455374 1.28211163
10.50337510 3.13094730 2.12127380
1.06561516 19.46410519 4.65985234
0.83497347 3.12897452 14.97792884
10.80303244 19.37965872 6.79247270
10.50288509 3.13081781 7.59068562
1.10214721 19.34562536 10.34186423
0.83608494 3.12996137 4.03943594
10.73430948 19.36661519 12.23466859
10.50215992 3.12888708 13.05551919
1.03890399 19.36345599 15.80831625
0.83513472 3.13227265 9.50831145
2.99544660 19.36335087 1.27644303
2.76931414 3.13061063 2.12141751
4.86748859 19.37637765 4.82581144
4.70227478 3.12904307 14.97796248
3.10272583 19.44060635 6.92981873
2.76907284 3.13208832 7.59082228
4.98512141 19.50819746 10.07688847
4.70307163 3.13118556 4.03887305
2.98419348 19.45665187 12.44097843
2.76896600 3.12912533 13.05547653
4.94357469 19.35751996 15.82039961
4.70219867 3.13447120 9.50734727
6.86384162 19.37240009 1.30557239
6.63666173 3.13195761 2.12187065
8.84223919 19.36752312 4.84536559
8.56874419 3.12969295 14.97803007
6.85477665 19.34651533 6.74579186
6.63610118 3.13156031 7.59060671
8.76691503 19.34527956 10.32389112
8.57046632 3.13232840 4.03833017
6.79041083 19.36738236 12.23714377
6.63570524 3.12828107 13.05466164
8.78104572 19.38196878 15.77376618
8.56860648 3.13482798 9.50686805
6.92714041 25.47385869 5.64860729
4.85214759 24.13841038 9.80378451
8.21223718 25.17305851 9.65811965
4.04788175 21.77106367 8.75543768
7.36520723 22.88082873 4.83250279
9.82798871 23.13356365 9.67254431
9.94764425 19.43475685 0.62525355
11.26132153 3.06139498 2.77404843
0.49827087 19.51465784 5.46940280
1.59212943 3.05839818 14.32467598
10.07488229 19.44562682 6.11004634
11.26021668 3.06264142 8.24471498
0.35923412 19.41459484 11.01189815
1.59370145 3.06169814 3.38586496
9.97509926 19.43158059 11.58365334
11.25913711 3.05913093 13.70921616
0.28086069 19.43568947 0.05751849
1.59266944 3.06397682 8.85475425
2.23146474 19.44091438 0.62873261
3.52722066 3.06113997 2.77424284
4.07543653 19.46033420 5.42806835
5.45936669 3.05839726 14.32467549
3.33973264 20.26750514 7.41644838
3.52645745 3.06474399 8.24492039
4.54554648 20.32344296 9.64752285
5.46069812 3.06322883 3.38523251
2.39292836 19.48348723 11.64791601
3.52580780 3.05974698 13.70940286
4.17682755 19.43524129 0.06075556
5.45987597 3.06594473 8.85382453
6.10626189 19.42839489 0.64610936
7.39457777 3.06330196 2.77488940
8.08006381 19.46865981 5.48427354
9.32586592 3.05897341 14.32469550
6.09027438 19.40508586 6.10168321
7.39333787 3.06523727 8.24513514
7.99066615 19.40260792 10.95393030
9.32816821 3.06449416 3.38470177
5.99308389 19.50380524 11.65966534
7.39239311 3.05890943 13.70870758
8.02829227 19.44640039 0.02691767
9.32667948 3.06558368 8.85388753
9.27875024 23.37268620 11.68664273
10.69095222 22.34432082 11.35552827
11.39817025 24.52276006 12.34110258
10.57900750 25.40690374 11.01942720
0.40104673 24.38936660 10.66617365
4.05389885 25.93865838 9.17822778
2.84855078 24.70963931 9.64005368
3.04995442 26.45549542 11.41820283
4.79458203 26.09167032 11.58065564
3.57612867 24.86802179 12.04046278
3.41475147 24.43081641 7.26304185
4.69394900 25.57920997 6.90628923
2.99644427 25.40192928 5.07444222
3.40241646 23.68444288 4.84761355
4.61005128 24.94984742 4.49489106
6.00509407 21.90829241 3.61588985
5.97651390 23.68288415 3.48191575
7.08009172 22.62084616 1.48853845
8.30571019 21.88858711 2.55663139
8.22592669 23.66136846 2.38163849
2.32183953 21.10426604 9.72414941
2.73086367 22.79956218 10.05265564
0.69093250 22.54354650 8.62989036
1.63187141 21.68884378 7.38259163
1.96631395 23.41317018 7.74080143
8.94266746 25.86358409 5.24382394
7.85973360 25.84541985 3.82504614
8.48875442 28.18331464 4.38750995
7.86821041 27.97210662 6.05146753
6.74253251 27.94227994 4.66053122
7.19607549 26.20196530 8.13648716
6.53756929 26.36940492 9.78678100
8.59012572 27.65708106 10.47388307
7.72889455 28.43834957 9.11225807
9.23026601 27.50649496 8.81338306
8.99134983 22.63863565 6.92373817
9.35660789 24.36120528 6.84450436
5.05756393 22.57492429 6.39254602
7.30538103 21.52400580 9.05123690
6.86732348 22.41230741 10.53303264
8.59148533 23.63713504 7.16915977
5.37041311 23.50738308 6.90479858
6.96095891 22.49793176 9.43492163
10.18306673 23.27676285 11.05894846
11.09425891 24.47312358 11.28309163
3.83518730 25.13410675 9.90066135
3.81202644 25.66889719 11.32186477
4.29408427 24.59519158 6.62051704
3.80056207 24.65701089 5.17738419
6.64325643 22.80943281 3.59547602
7.62340172 22.74233863 2.43731064
2.68624262 22.03533122 9.26319385
1.69692342 22.44285770 8.18278459
7.93616540 26.15188977 4.88447966
7.74670235 27.65322080 5.00538440
7.47241060 26.30351969 9.20418225
8.30818047 27.55347832 9.41378593
--------------------------------------------------------------------------------------------------------
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 1020892. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 24948. 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 1341
Maximum index for augmentation-charges 1364 (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) : 0.4704249E+04 (-0.3418247E+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 = 26110.54120103
-Hartree energ DENC = -60754.09646968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.78410314
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = -0.02453789
eigenvalues EBANDS = -576.17752578
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4704.24903325 eV
energy without entropy = 4704.27357114 energy(sigma->0) = 4704.25721254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3162
total energy-change (2. order) :-0.5597695E+04 (-0.5343533E+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 = 26110.54120103
-Hartree energ DENC = -60754.09646968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.78410314
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = 0.01515856
eigenvalues EBANDS = -6173.91223070
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -893.44597521 eV
energy without entropy = -893.46113378 energy(sigma->0) = -893.45102807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3018
total energy-change (2. order) :-0.7294236E+03 (-0.7212160E+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 = 26110.54120103
-Hartree energ DENC = -60754.09646968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.78410314
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = 0.01306848
eigenvalues EBANDS = -6903.33375572
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1622.86959031 eV
energy without entropy = -1622.88265879 energy(sigma->0) = -1622.87394647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3162
total energy-change (2. order) :-0.3221169E+02 (-0.3207958E+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 = 26110.54120103
-Hartree energ DENC = -60754.09646968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.78410314
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = 0.01302882
eigenvalues EBANDS = -6935.54540850
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1655.08128276 eV
energy without entropy = -1655.09431158 energy(sigma->0) = -1655.08562570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3513
total energy-change (2. order) :-0.1252530E+01 (-0.1251702E+01)
number of electron 983.9999703 magnetization
augmentation part 2.5438777 magnetization
Broyden mixing:
rms(total) = 0.70696E+01 rms(broyden)= 0.70648E+01
rms(prec ) = 0.72751E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26110.54120103
-Hartree energ DENC = -60754.09646968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.78410314
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = 0.01302924
eigenvalues EBANDS = -6936.79793889
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1656.33381273 eV
energy without entropy = -1656.34684197 energy(sigma->0) = -1656.33815581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3315
total energy-change (2. order) : 0.9408377E+02 (-0.3280274E+02)
number of electron 983.9999731 magnetization
augmentation part -1.7249322 magnetization
Broyden mixing:
rms(total) = 0.41883E+01 rms(broyden)= 0.41871E+01
rms(prec ) = 0.42375E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1765
1.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26110.54120103
-Hartree energ DENC = -61823.93987730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.20943847
PAW double counting = 50937.61650423 -48458.38586647
entropy T*S EENTRO = 0.01368790
eigenvalues EBANDS = -5827.21374436
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1562.25004402 eV
energy without entropy = -1562.26373193 energy(sigma->0) = -1562.25460666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2838
total energy-change (2. order) : 0.3440304E+01 (-0.6794689E+01)
number of electron 983.9999742 magnetization
augmentation part -3.5855291 magnetization
Broyden mixing:
rms(total) = 0.18347E+01 rms(broyden)= 0.18342E+01
rms(prec ) = 0.18703E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
1.2790 1.2790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26110.54120103
-Hartree energ DENC = -62167.48790573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 305.67937938
PAW double counting = 78068.75358195 -75594.05437801
entropy T*S EENTRO = 0.01274701
eigenvalues EBANDS = -5503.16297790
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.80973981 eV
energy without entropy = -1558.82248682 energy(sigma->0) = -1558.81398881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3414
total energy-change (2. order) : 0.2409362E+01 (-0.1078657E+01)
number of electron 983.9999738 magnetization
augmentation part -2.8179974 magnetization
Broyden mixing:
rms(total) = 0.75586E+00 rms(broyden)= 0.75569E+00
rms(prec ) = 0.77753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4831
2.2943 1.0775 1.0775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26110.54120103
-Hartree energ DENC = -62226.45690391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.83870599
PAW double counting = 87903.40993009 -85428.67280404
entropy T*S EENTRO = 0.01271824
eigenvalues EBANDS = -5448.98183786
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1556.40037800 eV
energy without entropy = -1556.41309624 energy(sigma->0) = -1556.40461741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2973
total energy-change (2. order) : 0.5576699E+00 (-0.3498313E+00)
number of electron 983.9999739 magnetization
augmentation part -2.6638207 magnetization
Broyden mixing:
rms(total) = 0.19538E+00 rms(broyden)= 0.19527E+00
rms(prec ) = 0.20665E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4290
2.4561 1.1067 1.1067 1.0465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26110.54120103
-Hartree energ DENC = -62421.61705269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.25162916
PAW double counting = 95835.32757882 -93362.71128388
entropy T*S EENTRO = 0.01303658
eigenvalues EBANDS = -5266.55642959
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.84270810 eV
energy without entropy = -1555.85574468 energy(sigma->0) = -1555.84705363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2955
total energy-change (2. order) :-0.1182865E-01 (-0.9077915E-01)
number of electron 983.9999740 magnetization
augmentation part -2.8913547 magnetization
Broyden mixing:
rms(total) = 0.13201E+00 rms(broyden)= 0.13191E+00
rms(prec ) = 0.14058E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4500
2.2436 1.8644 1.0353 1.0535 1.0535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26110.54120103
-Hartree energ DENC = -62472.63291063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.93437988
PAW double counting = 97104.25842563 -94631.65666101
entropy T*S EENTRO = 0.01295407
eigenvalues EBANDS = -5218.22053818
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.85453675 eV
energy without entropy = -1555.86749082 energy(sigma->0) = -1555.85885477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3054
total energy-change (2. order) : 0.1368421E-01 (-0.1766842E-01)
number of electron 983.9999739 magnetization
augmentation part -2.8362962 magnetization
Broyden mixing:
rms(total) = 0.49574E-01 rms(broyden)= 0.49536E-01
rms(prec ) = 0.59106E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4044
2.4362 1.6261 1.3413 0.9170 1.0531 1.0531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26110.54120103
-Hartree energ DENC = -62476.32790352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.08249143
PAW double counting = 96256.22569792 -93782.94713937
entropy T*S EENTRO = 0.01293472
eigenvalues EBANDS = -5214.33674723
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.84085254 eV
energy without entropy = -1555.85378726 energy(sigma->0) = -1555.84516412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3081
total energy-change (2. order) : 0.2720830E-02 (-0.5311720E-02)
number of electron 983.9999739 magnetization
augmentation part -2.7994426 magnetization
Broyden mixing:
rms(total) = 0.38243E-01 rms(broyden)= 0.38230E-01
rms(prec ) = 0.45967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4852
2.4922 2.4922 1.3487 1.0218 1.0218 1.0097 1.0097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26110.54120103
-Hartree energ DENC = -62495.84968740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.76712698
PAW double counting = 96305.07384800 -93831.77853902
entropy T*S EENTRO = 0.01294059
eigenvalues EBANDS = -5195.51363437
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.83813171 eV
energy without entropy = -1555.85107230 energy(sigma->0) = -1555.84244524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3063
total energy-change (2. order) :-0.4526734E-03 (-0.3319351E-02)
number of electron 983.9999739 magnetization
augmentation part -2.8216564 magnetization
Broyden mixing:
rms(total) = 0.19799E-01 rms(broyden)= 0.19777E-01
rms(prec ) = 0.25608E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4240
2.6654 2.4270 1.4244 0.9653 0.9914 0.9914 0.9634 0.9634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26110.54120103
-Hartree energ DENC = -62521.96373183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.33308594
PAW double counting = 96245.49486894 -93772.10987860
entropy T*S EENTRO = 0.01293701
eigenvalues EBANDS = -5170.05567934
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.83858439 eV
energy without entropy = -1555.85152140 energy(sigma->0) = -1555.84289672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3189
total energy-change (2. order) :-0.1956611E-02 (-0.7043729E-03)
number of electron 983.9999739 magnetization
augmentation part -2.8242635 magnetization
Broyden mixing:
rms(total) = 0.17409E-01 rms(broyden)= 0.17405E-01
rms(prec ) = 0.22147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3875
2.8223 2.4387 1.4156 0.9974 0.9974 1.0714 1.0714 0.9880 0.6852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26110.54120103
-Hartree energ DENC = -62528.04667766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.42899071
PAW double counting = 96229.52497764 -93756.13870390
entropy T*S EENTRO = 0.01294311
eigenvalues EBANDS = -5164.07188441
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.84054100 eV
energy without entropy = -1555.85348411 energy(sigma->0) = -1555.84485537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3090
total energy-change (2. order) :-0.3007517E-02 (-0.5186351E-03)
number of electron 983.9999739 magnetization
augmentation part -2.8178512 magnetization
Broyden mixing:
rms(total) = 0.96097E-02 rms(broyden)= 0.95981E-02
rms(prec ) = 0.14425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4402
3.2629 2.4757 1.4397 1.4397 0.9548 0.9548 1.0707 1.0707 0.8666 0.8666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26110.54120103
-Hartree energ DENC = -62534.07326717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.46343370
PAW double counting = 96175.63514069 -93702.23585814
entropy T*S EENTRO = 0.01294788
eigenvalues EBANDS = -5158.09575897
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.84354852 eV
energy without entropy = -1555.85649640 energy(sigma->0) = -1555.84786448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3036
total energy-change (2. order) :-0.6534016E-02 (-0.2530016E-03)
number of electron 983.9999739 magnetization
augmentation part -2.8206140 magnetization
Broyden mixing:
rms(total) = 0.87953E-02 rms(broyden)= 0.87927E-02
rms(prec ) = 0.11083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5297
3.9571 2.5321 2.1006 1.5820 0.9365 0.9365 1.0364 1.0364 0.9011 0.9040
0.9040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26110.54120103
-Hartree energ DENC = -62546.37209680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.62554704
PAW double counting = 96170.16661085 -93696.79358581
entropy T*S EENTRO = 0.01294882
eigenvalues EBANDS = -5145.93932012
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.85008253 eV
energy without entropy = -1555.86303135 energy(sigma->0) = -1555.85439880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3081
total energy-change (2. order) :-0.5903379E-02 (-0.1906698E-03)
number of electron 983.9999739 magnetization
augmentation part -2.8223869 magnetization
Broyden mixing:
rms(total) = 0.62761E-02 rms(broyden)= 0.62737E-02
rms(prec ) = 0.72394E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6404
5.0269 2.6597 2.2200 1.7100 0.9553 0.9553 1.0573 1.0573 1.1376 1.1376
0.8842 0.8842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26110.54120103
-Hartree energ DENC = -62554.83229143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.67670856
PAW double counting = 96183.33956427 -93709.98126409
entropy T*S EENTRO = 0.01295367
eigenvalues EBANDS = -5137.52147039
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.85598591 eV
energy without entropy = -1555.86893959 energy(sigma->0) = -1555.86030380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3198
total energy-change (2. order) :-0.3788376E-02 (-0.2863798E-03)
number of electron 983.9999739 magnetization
augmentation part -2.8208420 magnetization
Broyden mixing:
rms(total) = 0.66014E-02 rms(broyden)= 0.65919E-02
rms(prec ) = 0.70260E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5682
4.9669 2.7296 2.2627 1.6538 0.9335 0.9335 1.0331 1.0331 1.1444 1.1444
0.9299 0.9299 0.6918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26110.54120103
-Hartree energ DENC = -62559.23728310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.67179582
PAW double counting = 96197.44322725 -93724.08193785
entropy T*S EENTRO = 0.01295638
eigenvalues EBANDS = -5133.11834628
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.85977429 eV
energy without entropy = -1555.87273067 energy(sigma->0) = -1555.86409308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3045
total energy-change (2. order) :-0.5214330E-03 (-0.5041318E-04)
number of electron 983.9999739 magnetization
augmentation part -2.8207438 magnetization
Broyden mixing:
rms(total) = 0.68863E-02 rms(broyden)= 0.68857E-02
rms(prec ) = 0.72543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5851
5.4933 2.8607 2.3734 1.4492 1.4492 0.9986 0.9986 0.9349 0.9349 1.0280
1.0280 0.9357 0.8532 0.8532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26110.54120103
-Hartree energ DENC = -62559.57304359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.66778380
PAW double counting = 96196.50982235 -93723.14955440
entropy T*S EENTRO = 0.01295569
eigenvalues EBANDS = -5132.77807306
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.86029572 eV
energy without entropy = -1555.87325141 energy(sigma->0) = -1555.86461429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3027
total energy-change (2. order) :-0.5419403E-03 (-0.3002909E-04)
number of electron 983.9999739 magnetization
augmentation part -2.8204552 magnetization
Broyden mixing:
rms(total) = 0.32681E-02 rms(broyden)= 0.32658E-02
rms(prec ) = 0.35762E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6153
6.0853 2.9887 2.4283 1.6440 1.6440 0.9917 0.9917 1.0485 1.0485 0.8962
0.8962 0.9827 0.9024 0.9024 0.7791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26110.54120103
-Hartree energ DENC = -62560.34064014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.66329724
PAW double counting = 96194.25725615 -93720.89643148
entropy T*S EENTRO = 0.01295582
eigenvalues EBANDS = -5132.00708876
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.86083766 eV
energy without entropy = -1555.87379348 energy(sigma->0) = -1555.86515627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3162
total energy-change (2. order) :-0.7606722E-03 (-0.2380107E-04)
number of electron 983.9999739 magnetization
augmentation part -2.8198504 magnetization
Broyden mixing:
rms(total) = 0.15753E-02 rms(broyden)= 0.15721E-02
rms(prec ) = 0.18317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6319
6.4602 3.1325 2.4540 1.7530 1.7530 1.0099 1.0099 0.9154 0.9154 1.0281
1.0281 1.0105 1.0105 0.9770 0.8261 0.8261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26110.54120103
-Hartree energ DENC = -62560.93095499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.65322586
PAW double counting = 96190.39234962 -93717.02770927
entropy T*S EENTRO = 0.01295611
eigenvalues EBANDS = -5131.41127916
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.86159833 eV
energy without entropy = -1555.87455444 energy(sigma->0) = -1555.86591704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2757
total energy-change (2. order) :-0.4226572E-03 (-0.3848594E-05)
number of electron 983.9999739 magnetization
augmentation part -2.8202670 magnetization
Broyden mixing:
rms(total) = 0.89431E-03 rms(broyden)= 0.89389E-03
rms(prec ) = 0.11241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6518
6.9966 3.1795 2.5145 2.1229 1.5791 1.0282 1.0282 0.8754 0.8754 1.0287
1.0287 1.0992 1.0992 1.0869 0.8681 0.8681 0.8024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26110.54120103
-Hartree energ DENC = -62561.41305552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.65510330
PAW double counting = 96194.24090544 -93720.87532099
entropy T*S EENTRO = 0.01295627
eigenvalues EBANDS = -5130.93242299
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.86202099 eV
energy without entropy = -1555.87497726 energy(sigma->0) = -1555.86633975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2613
total energy-change (2. order) :-0.3002476E-03 (-0.2984846E-05)
number of electron 983.9999739 magnetization
augmentation part -2.8207461 magnetization
Broyden mixing:
rms(total) = 0.74118E-03 rms(broyden)= 0.74076E-03
rms(prec ) = 0.89051E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6368
6.9171 3.2545 2.5816 1.9865 1.9865 0.9842 0.9842 0.9082 0.9082 1.0521
1.0521 1.1007 1.1007 1.0370 1.0370 0.9191 0.8261 0.8261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26110.54120103
-Hartree energ DENC = -62561.75742587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.65605955
PAW double counting = 96194.74285480 -93721.37607050
entropy T*S EENTRO = 0.01295644
eigenvalues EBANDS = -5130.59050916
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.86232124 eV
energy without entropy = -1555.87527768 energy(sigma->0) = -1555.86664005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2019
total energy-change (2. order) :-0.1612332E-03 (-0.9493398E-06)
number of electron 983.9999739 magnetization
augmentation part -2.8209221 magnetization
Broyden mixing:
rms(total) = 0.44738E-03 rms(broyden)= 0.44720E-03
rms(prec ) = 0.56676E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6803
7.1688 3.5968 2.7436 2.2836 2.0216 1.0234 1.0234 1.2779 1.2779 0.8922
0.8922 1.0405 1.0405 1.2257 0.9679 0.8603 0.8603 0.8650 0.8650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26110.54120103
-Hartree energ DENC = -62561.93511327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.65788760
PAW double counting = 96194.56402582 -93721.19813689
entropy T*S EENTRO = 0.01295632
eigenvalues EBANDS = -5130.41391554
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.86248247 eV
energy without entropy = -1555.87543879 energy(sigma->0) = -1555.86680124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2568
total energy-change (2. order) :-0.1333498E-03 (-0.2855796E-05)
number of electron 983.9999739 magnetization
augmentation part -2.8210473 magnetization
Broyden mixing:
rms(total) = 0.10586E-02 rms(broyden)= 0.10581E-02
rms(prec ) = 0.11062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6515
7.1901 3.8175 2.7648 2.3619 1.9824 0.9761 0.9761 1.3772 1.0322 1.0322
0.9014 0.9014 1.0386 1.0386 1.0419 1.0419 1.0326 0.8311 0.8311 0.8599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26110.54120103
-Hartree energ DENC = -62562.08199367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.65625214
PAW double counting = 96193.09298451 -93719.72693408
entropy T*S EENTRO = 0.01295630
eigenvalues EBANDS = -5130.26569452
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.86261582 eV
energy without entropy = -1555.87557212 energy(sigma->0) = -1555.86693459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1686
total energy-change (2. order) :-0.2180406E-04 (-0.7106663E-06)
number of electron 983.9999739 magnetization
augmentation part -2.8209254 magnetization
Broyden mixing:
rms(total) = 0.53287E-03 rms(broyden)= 0.53278E-03
rms(prec ) = 0.56984E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6704
7.3516 4.2056 2.8568 2.4093 2.0097 1.0322 1.0322 1.1670 1.1670 1.3904
0.8853 0.8853 1.0440 1.0440 1.0923 1.0923 1.1081 0.8613 0.8613 0.7917
0.7917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26110.54120103
-Hartree energ DENC = -62562.10522669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.65595322
PAW double counting = 96193.18617902 -93719.81996436
entropy T*S EENTRO = 0.01295646
eigenvalues EBANDS = -5130.24234877
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.86263763 eV
energy without entropy = -1555.87559408 energy(sigma->0) = -1555.86695644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2307
total energy-change (2. order) :-0.3310072E-04 (-0.2360234E-05)
number of electron 983.9999739 magnetization
augmentation part -2.8208595 magnetization
Broyden mixing:
rms(total) = 0.63814E-03 rms(broyden)= 0.63723E-03
rms(prec ) = 0.66536E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6750
7.5269 4.7182 2.9448 2.5016 1.8339 1.8339 0.9364 0.9364 1.0106 1.0106
1.1777 1.1777 1.0505 1.0505 0.8905 0.8905 0.9997 0.9997 0.9523 0.8143
0.8143 0.7799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26110.54120103
-Hartree energ DENC = -62562.15133887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.65582989
PAW double counting = 96193.08521492 -93719.71891966
entropy T*S EENTRO = 0.01295653
eigenvalues EBANDS = -5130.19622702
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.86267073 eV
energy without entropy = -1555.87562726 energy(sigma->0) = -1555.86698957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1578
total energy-change (2. order) :-0.1653470E-04 (-0.2905815E-06)
number of electron 983.9999739 magnetization
augmentation part -2.8207644 magnetization
Broyden mixing:
rms(total) = 0.29638E-03 rms(broyden)= 0.29634E-03
rms(prec ) = 0.31461E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6967
7.7784 5.0370 2.9878 2.4916 2.0363 2.0363 0.9716 0.9716 1.0567 1.0567
1.2169 1.2169 0.8874 0.8874 1.0389 1.0389 1.0361 1.0361 1.0211 0.8382
0.8382 0.7716 0.7716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26110.54120103
-Hartree energ DENC = -62562.17495337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.65497750
PAW double counting = 96192.25395625 -93718.88754075
entropy T*S EENTRO = 0.01295654
eigenvalues EBANDS = -5130.17189692
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.86268726 eV
energy without entropy = -1555.87564380 energy(sigma->0) = -1555.86700611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) :-0.1211752E-04 (-0.8166672E-06)
number of electron 983.9999739 magnetization
augmentation part -2.8206328 magnetization
Broyden mixing:
rms(total) = 0.38119E-03 rms(broyden)= 0.38077E-03
rms(prec ) = 0.39582E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6792
7.8384 5.3192 2.9439 2.5039 2.0447 2.0447 0.9439 0.9439 1.0222 1.0222
1.2547 1.0990 1.0990 0.8910 0.8910 1.0308 1.0308 1.0647 1.0647 0.9036
0.9036 0.8271 0.8271 0.7867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26110.54120103
-Hartree energ DENC = -62562.19863441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.65489069
PAW double counting = 96192.38586814 -93719.01950345
entropy T*S EENTRO = 0.01295657
eigenvalues EBANDS = -5130.14809041
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.86269938 eV
energy without entropy = -1555.87565595 energy(sigma->0) = -1555.86701823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1452
total energy-change (2. order) :-0.4709764E-05 (-0.1605095E-06)
number of electron 983.9999739 magnetization
augmentation part -2.8206328 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26110.54120103
-Hartree energ DENC = -62562.22286106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.65564443
PAW double counting = 96193.06412647 -93719.69789721
entropy T*S EENTRO = 0.01295656
eigenvalues EBANDS = -5130.12448678
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.86270409 eV
energy without entropy = -1555.87566064 energy(sigma->0) = -1555.86702294
--------------------------------------------------------------------------------------------------------
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 -87.7083 2 -87.6860 3 -87.7157 4 -87.6902 5 -87.9320
6 -88.1059 7 -87.8293 8 -88.1056 9 -87.7058 10 -87.6025
11 -87.7079 12 -87.6012 13 -87.6741 14 -87.7267 15 -87.7015
16 -87.7268 17 -87.7135 18 -87.7049 19 -87.7147 20 -87.7128
21 -87.9991 22 -88.1101 23 -88.0071 24 -88.1097 25 -87.7085
26 -87.6456 27 -87.7081 28 -87.6464 29 -87.7050 30 -87.7288
31 -87.7029 32 -87.7306 33 -87.7129 34 -87.7036 35 -87.7086
36 -87.7041 37 -88.0450 38 -88.1070 39 -87.9408 40 -88.1072
41 -87.7061 42 -87.6535 43 -87.7053 44 -87.6368 45 -87.6896
46 -87.7289 47 -87.6794 48 -87.7291 49 -87.7100 50 -87.6920
51 -87.7150 52 -87.6935 53 -87.9582 54 -88.1053 55 -88.0390
56 -88.1058 57 -87.7055 58 -87.6055 59 -87.7072 60 -87.6083
61 -87.6791 62 -87.7265 63 -87.6937 64 -87.7270 65 -87.7282
66 -87.7285 67 -87.7250 68 -87.7096 69 -88.0381 70 -88.1111
71 -87.9008 72 -88.1090 73 -87.7119 74 -87.7339 75 -87.7108
76 -87.6585 77 -87.7564 78 -87.7352 79 -87.7604 80 -87.7303
81 -87.7155 82 -87.7111 83 -87.7102 84 -87.7259 85 -87.8315
86 -88.1074 87 -87.9699 88 -88.1088 89 -87.7066 90 -87.6384
91 -87.7055 92 -87.6870 93 -87.6948 94 -87.7303 95 -87.6817
96 -87.7343 97 -87.7121 98 -87.6996 99 -87.7109 100 -87.6961
101 -88.0384 102 -88.1055 103 -88.0082 104 -88.1059 105 -87.7063
106 -87.6501 107 -87.7062 108 -87.6550 109 -87.6917 110 -87.7279
111 -87.6659 112 -87.7288 113 -87.7111 114 -87.6987 115 -87.7113
116 -87.6979 117 -87.9443 118 -88.1093 119 -88.0332 120 -88.1084
121 -87.7077 122 -87.6141 123 -87.7070 124 -87.6215 125 -87.7075
126 -87.7275 127 -87.6997 128 -87.7277 129 -87.7141 130 -87.7030
131 -87.7133 132 -87.7023 133 -88.0538 134 -88.1075 135 -88.0543
136 -88.1066 137 -87.7068 138 -87.6293 139 -87.7064 140 -87.6562
141 -87.6761 142 -87.7303 143 -87.6804 144 -87.7277 145 -87.2611
146 -87.2903 147 -87.7768 148 -74.8058 149 -74.9117 150 -74.2990
151 -74.9092 152 -74.7225 153 -74.9144 154 -74.8255 155 -74.9128
156 -74.8695 157 -74.9105 158 -74.7811 159 -74.9125 160 -74.8075
161 -74.9091 162 -74.8974 163 -74.9102 164 -75.0542 165 -74.9142
166 -74.7317 167 -74.9116 168 -74.3338 169 -74.9105 170 -74.8105
171 -74.9156 172 -74.8218 173 -74.9102 174 -74.7955 175 -74.9091
176 -74.8724 177 -74.9144 178 -74.8536 179 -74.9131 180 -74.9324
181 -74.9114 182 -74.8605 183 -74.9137 184 -73.9757 185 -74.2638
186 -73.8514 187 -74.7726 188 -73.8096 189 -73.7904 190 -38.1859
191 -38.2923 192 -37.9809 193 -38.2947 194 -38.1599 195 -38.2911
196 -38.2028 197 -38.2900 198 -38.2495 199 -38.2942 200 -38.1191
201 -38.2927 202 -38.1460 203 -38.2897 204 -38.3260 205 -38.2959
206 -38.8497 207 -38.2912 208 -38.0001 209 -38.2889 210 -38.0619
211 -38.2945 212 -38.1301 213 -38.2937 214 -38.1496 215 -38.2895
216 -38.2192 217 -38.2938 218 -38.2866 219 -38.2894 220 -38.2511
221 -38.2896 222 -38.4072 223 -38.2956 224 -38.2457 225 -38.2915
226 -35.3954 227 -35.3028 228 -35.3381 229 -35.1170 230 -35.2812
231 -35.6742 232 -35.8057 233 -35.5541 234 -35.4049 235 -35.4031
236 -35.4562 237 -35.2494 238 -35.2288 239 -35.2061 240 -35.1816
241 -35.2508 242 -35.4115 243 -35.2419 244 -35.0594 245 -35.1497
246 -35.8278 247 -35.9629 248 -35.5084 249 -35.5972 250 -35.6554
251 -35.5560 252 -35.4793 253 -35.4427 254 -35.3218 255 -35.2992
256 -35.3968 257 -35.3173 258 -35.2244 259 -35.3808 260 -35.2479
261 -35.6218 262 -35.6717 263 -35.7537 264 -35.7060 265 -35.6189
266 -51.5478 267 -51.8845 268 -51.7033 269 -53.2529 270 -51.8839
271 -53.6295 272 -52.1166 273 -52.3509 274 -51.8837 275 -53.2150
276 -51.8047 277 -53.7358 278 -52.2444 279 -53.4213 280 -52.0160
281 -53.2828 282 -51.9293
E-fermi : 1.5334 XC(G=0): -6.7782 alpha+bet : -7.2783
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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4 -19.5078 2.00000
5 -19.4781 2.00000
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100 -8.0965 2.00000
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107 -7.8922 2.00000
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118 -7.5968 2.00000
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120 -7.5000 2.00000
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125 -7.4658 2.00000
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149 -6.5721 2.00000
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153 -6.3601 2.00000
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155 -6.2430 2.00000
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159 -6.1505 2.00000
160 -6.1354 2.00000
161 -6.1260 2.00000
162 -6.1108 2.00000
163 -6.1017 2.00000
164 -6.0345 2.00000
165 -5.9903 2.00000
166 -5.9598 2.00000
167 -5.9578 2.00000
168 -5.9281 2.00000
169 -5.8957 2.00000
170 -5.8652 2.00000
171 -5.7359 2.00000
172 -5.7272 2.00000
173 -5.6601 2.00000
174 -5.6150 2.00000
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202 -4.9070 2.00000
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205 -4.8678 2.00000
206 -4.8132 2.00000
207 -4.7624 2.00000
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209 -4.7299 2.00000
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211 -4.6809 2.00000
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217 -4.5012 2.00000
218 -4.4799 2.00000
219 -4.4555 2.00000
220 -4.3878 2.00000
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222 -4.2383 2.00000
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264 -3.3147 2.00000
265 -3.3032 2.00000
266 -3.2805 2.00000
267 -3.2702 2.00000
268 -3.2334 2.00000
269 -3.2146 2.00000
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272 -3.2065 2.00000
273 -3.1819 2.00000
274 -3.1763 2.00000
275 -3.1757 2.00000
276 -3.1480 2.00000
277 -3.1307 2.00000
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279 -3.1020 2.00000
280 -3.0840 2.00000
281 -3.0560 2.00000
282 -3.0327 2.00000
283 -2.9966 2.00000
284 -2.9879 2.00000
285 -2.9537 2.00000
286 -2.9062 2.00000
287 -2.8759 2.00000
288 -2.8721 2.00000
289 -2.8487 2.00000
290 -2.8315 2.00000
291 -2.8078 2.00000
292 -2.8051 2.00000
293 -2.7996 2.00000
294 -2.7586 2.00000
295 -2.7548 2.00000
296 -2.7430 2.00000
297 -2.7172 2.00000
298 -2.7087 2.00000
299 -2.7012 2.00000
300 -2.6900 2.00000
301 -2.6886 2.00000
302 -2.6861 2.00000
303 -2.6609 2.00000
304 -2.6435 2.00000
305 -2.6370 2.00000
306 -2.6214 2.00000
307 -2.5710 2.00000
308 -2.5569 2.00000
309 -2.5520 2.00000
310 -2.5488 2.00000
311 -2.5414 2.00000
312 -2.5344 2.00000
313 -2.5269 2.00000
314 -2.5266 2.00000
315 -2.5217 2.00000
316 -2.5159 2.00000
317 -2.5085 2.00000
318 -2.4978 2.00000
319 -2.4803 2.00000
320 -2.4764 2.00000
321 -2.4668 2.00000
322 -2.4647 2.00000
323 -2.4527 2.00000
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325 -2.4115 2.00000
326 -2.3991 2.00000
327 -2.3952 2.00000
328 -2.3816 2.00000
329 -2.3656 2.00000
330 -2.3530 2.00000
331 -2.3388 2.00000
332 -2.3252 2.00000
333 -2.3084 2.00000
334 -2.2937 2.00000
335 -2.2856 2.00000
336 -2.2569 2.00000
337 -2.2454 2.00000
338 -2.2143 2.00000
339 -2.2096 2.00000
340 -2.1848 2.00000
341 -2.1834 2.00000
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343 -2.1645 2.00000
344 -2.1446 2.00000
345 -2.1205 2.00000
346 -2.0696 2.00000
347 -2.0557 2.00000
348 -2.0339 2.00000
349 -1.9871 2.00000
350 -1.9339 2.00000
351 -1.9052 2.00000
352 -1.8596 2.00000
353 -1.8526 2.00000
354 -1.8392 2.00000
355 -1.8362 2.00000
356 -1.8303 2.00000
357 -1.8294 2.00000
358 -1.8240 2.00000
359 -1.8176 2.00000
360 -1.7822 2.00000
361 -1.7765 2.00000
362 -1.7664 2.00000
363 -1.7298 2.00000
364 -1.7215 2.00000
365 -1.7175 2.00000
366 -1.7107 2.00000
367 -1.7091 2.00000
368 -1.6925 2.00000
369 -1.6877 2.00000
370 -1.6805 2.00000
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373 -1.6098 2.00000
374 -1.5784 2.00000
375 -1.5549 2.00000
376 -1.3391 2.00000
377 -1.3176 2.00000
378 -1.3145 2.00000
379 -1.3121 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 40614.29239-49848.36385 35344.20270 374.72448 291.39245 -15.12858
Hartree 52142.31175-35318.36916 45738.34180 402.69437 196.77804 -70.16195
E(xc) -3620.12737 -3625.66250 -3617.49630 -0.04693 0.11656 0.19922
Local ************ 72918.88821-93128.52789 -817.71072 -475.86165 89.79063
n-local 4297.42384 4304.14672 4329.09426 -7.86750 0.32159 1.87937
augment -568.18301 -553.66832 -570.95794 2.73525 -0.42563 -0.64862
Kinetic 11534.66058 11624.39466 11372.67019 43.21094 -11.44896 -6.92186
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -31.4605508 -32.9834399 -67.0223930 -2.2601074 0.8723913 -0.9917978
in kB -8.6925343 -9.1133078 -18.5182533 -0.6244665 0.2410413 -0.2740332
external PRESSURE = -12.1080318 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5798.70
direct lattice vectors reciprocal lattice vectors
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0.000000000 30.467720000 0.000000000 0.000000000 0.032821622 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.172E+02 -.388E+02 0.192E+02 0.341E-12 -.369E-12 -.284E-13 -.172E+02 0.388E+02 -.192E+02 0.988E-03 0.114E-01 -.547E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.61659 10.28630 2.39721 -0.007547 0.000457 0.002172
10.61659 12.21977 1.03004 0.018858 0.000939 0.005393
0.94926 10.28630 3.76437 -0.002589 -0.006829 -0.010031
0.94926 12.21977 16.06888 -0.000725 -0.004887 -0.016043
10.64015 18.05571 2.35642 -0.002831 -0.005385 0.002421
10.58066 4.43293 1.04022 -0.002177 -0.002869 -0.001271
0.97423 18.09432 3.72774 0.000005 -0.011053 -0.004390
0.91337 4.43213 16.05747 -0.000900 -0.000074 0.002940
10.60820 6.41214 2.38268 -0.004531 -0.005065 0.001110
10.60213 16.07948 1.03249 0.001185 -0.005075 0.000562
0.94075 6.41194 3.77855 -0.004546 -0.002677 0.001006
0.93729 16.07882 16.06264 0.000743 -0.000571 -0.000534
10.61659 14.15323 2.39721 -0.056298 -0.061665 0.020165
10.61659 8.35284 1.03004 -0.002413 0.014341 -0.015329
0.94926 14.15323 3.76437 0.021093 0.106598 0.005663
0.94926 8.35284 16.06888 0.002522 0.010459 0.011643
10.61659 10.28630 7.86588 -0.005268 -0.001739 -0.007388
10.61659 12.21977 6.49871 0.010608 0.003427 0.007932
0.94926 10.28630 9.23304 0.000909 -0.007028 0.006083
0.94926 12.21977 5.13154 -0.006888 0.016486 0.000992
10.69303 18.07723 7.85871 -0.004658 -0.003655 0.004267
10.57926 4.43286 6.50960 0.001729 -0.000317 -0.005075
1.01465 18.04817 9.26065 -0.002739 -0.022498 -0.009330
0.91168 4.43202 5.12028 0.000915 0.000250 -0.000286
10.61064 6.41281 7.85061 0.001823 -0.004171 -0.001031
10.63880 16.09787 6.51215 -0.004777 -0.001883 0.003360
0.94285 6.41303 9.24631 0.003021 -0.004725 -0.002927
0.96004 16.12066 5.10024 -0.006952 -0.005618 0.000567
10.61659 14.15323 7.86588 0.012701 0.031168 -0.026361
10.61659 8.35284 6.49871 0.002493 0.017852 -0.021826
0.94926 14.15323 9.23304 0.019119 -0.028358 0.013957
0.94926 8.35284 5.13154 -0.004891 0.013957 0.010693
10.61659 10.28630 13.33455 0.005288 -0.008014 0.000377
10.61659 12.21977 11.96738 -0.003428 0.008991 -0.000479
0.94926 10.28630 14.70171 -0.006059 0.001044 0.012721
0.94926 12.21977 10.60021 0.014425 -0.002440 -0.014926
10.64976 18.06845 13.32371 -0.004421 -0.002173 0.001545
10.57871 4.43321 11.97754 0.000533 0.003637 -0.001839
0.96755 18.05478 14.73672 -0.005731 0.001161 -0.002560
0.91108 4.43470 10.58897 0.001482 0.000888 0.002745
10.61362 6.41177 13.32017 -0.003686 -0.001165 0.005566
10.62717 16.09019 11.97998 -0.000622 -0.005308 0.002139
0.94638 6.41222 14.71632 -0.003792 -0.001562 0.004193
0.97135 16.08122 10.60201 -0.002250 -0.009003 0.003218
10.61659 14.15323 13.33455 0.010185 -0.029522 0.020959
10.61659 8.35284 11.96738 0.001567 0.006673 -0.014590
0.94926 14.15323 14.70171 -0.015564 -0.047007 -0.031217
0.94926 8.35284 10.60021 0.002468 0.010791 0.008230
2.88273 10.28630 2.39721 -0.006637 -0.003354 0.002207
2.88273 12.21977 1.03004 0.007282 0.002353 0.003632
4.81619 10.28630 3.76437 -0.006834 -0.005221 -0.007935
4.81619 12.21977 16.06888 0.009930 0.002282 -0.013855
2.90515 18.05609 2.35194 0.001096 -0.004945 0.002003
2.84668 4.43240 1.04033 -0.002699 -0.002607 -0.001129
4.82915 18.06797 3.74813 -0.002282 -0.009333 -0.003860
4.78017 4.43217 16.05762 0.000129 0.000076 0.001907
2.87433 6.41193 2.38239 -0.004719 -0.004977 0.001138
2.88230 16.07772 1.03103 0.000369 -0.004077 0.000328
4.80716 6.41233 3.77863 -0.004394 -0.001925 0.000319
4.82414 16.07719 16.06609 0.000716 -0.000384 -0.000456
2.88273 14.15323 2.39721 -0.012467 -0.049190 0.028632
2.88273 8.35284 1.03004 -0.004164 0.013193 -0.016195
4.81619 14.15323 3.76437 -0.020739 -0.020494 -0.056679
4.81619 8.35284 16.06888 0.001390 0.010658 0.012386
2.88273 10.28630 7.86588 -0.008058 0.002332 0.012458
2.88273 12.21977 6.49871 0.015436 0.023408 -0.034290
4.81619 10.28630 9.23304 0.006350 0.000412 -0.018781
4.81619 12.21977 5.13154 0.013610 0.007662 -0.004224
2.97195 18.04882 7.90618 -0.024728 -0.025257 -0.007749
2.84521 4.43341 6.50900 0.001786 -0.000384 -0.004641
4.91940 18.06818 9.22567 -0.047587 -0.338605 -0.181959
4.77884 4.43275 5.12018 0.001003 0.000222 0.000987
2.87622 6.41318 7.85115 0.003697 -0.004569 -0.001655
2.89405 16.11892 6.49659 -0.008886 -0.019148 -0.009966
4.81029 6.41382 9.24534 0.003614 -0.004596 -0.002508
4.82862 16.09782 5.10321 -0.003711 -0.001879 0.007444
2.88273 14.15323 7.86588 -0.001072 0.215640 -0.048188
2.88273 8.35284 6.49871 0.001639 0.019566 -0.031561
4.81619 14.15323 9.23304 0.033032 0.264636 0.055423
4.81619 8.35284 5.13154 -0.002361 0.015350 0.010972
2.88273 10.28630 13.33455 0.005807 -0.008777 0.005140
2.88273 12.21977 11.96738 0.000182 0.016833 -0.007582
4.81619 10.28630 14.70171 -0.005338 -0.003009 0.014222
4.81619 12.21977 10.60021 0.014231 0.013199 0.028405
2.90711 18.08618 13.37830 -0.007815 -0.002328 -0.000929
2.84479 4.43346 11.97749 0.000723 0.004371 -0.001165
4.84476 18.05357 14.74311 -0.005632 -0.000444 -0.005991
4.77828 4.43599 10.58918 0.001202 0.001651 0.001590
2.87957 6.41184 13.32039 -0.003801 -0.000768 0.005732
2.90072 16.11734 12.00310 -0.000564 -0.005432 0.002418
4.81324 6.41219 14.71636 -0.003952 -0.001630 0.004312
4.84281 16.11795 10.61591 -0.004862 0.016061 -0.020869
2.88273 14.15323 13.33455 0.029004 0.070690 0.008699
2.88273 8.35284 11.96738 0.002167 0.006439 -0.016113
4.81619 14.15323 14.70171 0.014257 -0.056605 -0.021674
4.81619 8.35284 10.60021 -0.000146 0.014695 0.018641
6.74966 10.28630 2.39721 -0.005195 -0.000304 0.008241
6.74966 12.21977 1.03004 0.007606 -0.000626 -0.002664
8.68312 10.28630 3.76437 -0.003738 -0.004967 -0.002828
8.68312 12.21977 16.06888 0.013447 0.013608 0.001778
6.78447 18.07585 2.39160 -0.000837 -0.002647 0.003716
6.71359 4.43331 1.04028 -0.002197 -0.002687 -0.001666
8.72934 18.07013 3.76687 -0.002209 -0.003228 -0.000815
8.64718 4.43278 16.05756 -0.000059 -0.000131 0.002909
6.74122 6.41238 2.38293 -0.004793 -0.004974 0.000860
6.75475 16.09277 1.05038 -0.000749 -0.001612 0.002985
8.67441 6.41247 3.77881 -0.004678 -0.001995 0.000352
8.67538 16.09577 16.04271 -0.001443 -0.001047 0.000238
6.74966 14.15323 2.39721 0.022768 -0.018061 0.046997
6.74966 8.35284 1.03004 -0.004782 0.015024 -0.018335
8.68312 14.15323 3.76437 0.063094 -0.078618 -0.077965
8.68312 8.35284 16.06888 0.001591 0.012517 0.014491
6.74966 10.28630 7.86588 -0.004911 -0.003591 -0.015073
6.74966 12.21977 6.49871 0.012194 -0.011338 0.023794
8.68312 10.28630 9.23304 0.003493 -0.005272 0.003771
8.68312 12.21977 5.13154 0.003666 0.013865 -0.005908
6.81913 18.01753 7.80601 -0.034492 -0.001585 0.032183
6.71219 4.43329 6.50912 0.002282 -0.000499 -0.004757
8.73627 18.05670 9.22203 -0.000596 -0.005617 -0.000856
8.64601 4.43324 5.12051 0.000556 0.000250 0.000544
6.74372 6.41289 7.85026 0.002228 -0.005264 -0.002636
6.77833 16.06144 6.47265 -0.002196 0.014665 0.021768
8.67706 6.41382 9.24569 0.002329 -0.003253 -0.001834
8.71328 16.08930 5.10292 -0.008730 -0.000755 0.005724
6.74966 14.15323 7.86588 0.011626 -0.047509 -0.028885
6.74966 8.35284 6.49871 0.001348 0.017626 -0.019081
8.68312 14.15323 9.23304 0.012031 -0.045503 -0.019589
8.68312 8.35284 5.13154 -0.004197 0.017825 0.009424
6.74966 10.28630 13.33455 0.000085 -0.008052 0.000368
6.74966 12.21977 11.96738 0.007421 0.014843 -0.002850
8.68312 10.28630 14.70171 -0.007279 0.001272 0.008563
8.68312 12.21977 10.60021 0.007862 -0.004392 -0.013886
6.75485 18.06921 13.32941 -0.013543 0.014623 -0.028584
6.71204 4.43331 11.97740 0.002550 0.004749 -0.001132
8.70351 18.07877 14.69485 -0.008148 0.000453 -0.007481
8.64518 4.43624 10.58867 0.001046 0.000907 0.002835
6.74631 6.41169 13.32028 -0.003608 -0.001073 0.005704
6.77328 16.09038 11.99262 -0.005429 -0.003444 0.000906
8.68028 6.41254 14.71593 -0.003869 -0.001924 0.004175
8.69759 16.08978 10.58215 -0.002158 -0.003221 0.003049
6.74966 14.15323 13.33455 0.052062 -0.077596 0.055088
6.74966 8.35284 11.96738 0.004196 0.006254 -0.014453
8.68312 14.15323 14.70171 -0.041651 -0.043320 -0.033940
8.68312 8.35284 10.60021 0.001970 0.014905 0.007990
8.40008 23.66498 9.01574 -0.070195 -0.019372 0.048057
7.06020 23.87986 6.11978 0.029130 0.018348 -0.064455
5.29549 22.98218 8.72016 0.093471 0.162817 0.041358
10.70215 19.36455 1.28211 0.001099 -0.001810 -0.000707
10.50338 3.13095 2.12127 0.000147 -0.005738 0.003115
1.06562 19.46411 4.65985 -0.004035 0.004926 -0.006149
0.83497 3.12897 14.97793 0.000595 -0.003058 -0.001930
10.80303 19.37966 6.79247 0.002585 0.008290 0.001522
10.50289 3.13082 7.59069 0.000769 -0.002440 -0.000567
1.10215 19.34563 10.34186 -0.006546 -0.022846 0.018585
0.83608 3.12996 4.03944 -0.000199 -0.004133 -0.001872
10.73431 19.36662 12.23467 -0.001993 0.004338 -0.001925
10.50216 3.12889 13.05552 -0.000079 0.000078 0.001156
1.03890 19.36346 15.80832 -0.002115 0.004294 0.003873
0.83513 3.13227 9.50831 0.001076 -0.005656 0.000572
2.99545 19.36335 1.27644 0.000153 -0.001841 -0.002159
2.76931 3.13061 2.12142 -0.000026 -0.005689 0.002814
4.86749 19.37638 4.82581 -0.005646 0.012980 0.002011
4.70227 3.12904 14.97796 0.000245 -0.002578 -0.001586
3.10273 19.44061 6.92982 0.012284 0.158696 0.079837
2.76907 3.13209 7.59082 0.001372 -0.003869 0.000456
4.98512 19.50820 10.07689 -0.345328 0.603227 -0.009527
4.70307 3.13119 4.03887 0.000271 -0.003579 -0.001546
2.98419 19.45665 12.44098 0.003843 0.002555 0.001098
2.76897 3.12913 13.05548 -0.000063 0.000179 0.001135
4.94357 19.35752 15.82040 -0.003879 0.007821 -0.000857
4.70220 3.13447 9.50735 0.001416 -0.005045 0.000429
6.86384 19.37240 1.30557 -0.002108 0.002124 0.002044
6.63666 3.13196 2.12187 0.000340 -0.005357 0.003541
8.84224 19.36752 4.84537 -0.000318 0.001907 0.003317
8.56874 3.12969 14.97803 0.000195 -0.002802 -0.002006
6.85478 19.34652 6.74579 0.002267 0.015976 -0.004678
6.63610 3.13156 7.59061 0.001189 -0.003865 0.000920
8.76692 19.34528 10.32389 0.007179 0.013085 0.005269
8.57047 3.13233 4.03833 0.000105 -0.004026 -0.001603
6.79041 19.36738 12.23714 -0.007387 -0.010951 -0.029142
6.63571 3.12828 13.05466 0.000352 -0.000170 0.001409
8.78105 19.38197 15.77377 -0.002953 0.004036 0.006133
8.56861 3.13483 9.50687 0.000814 -0.006136 0.000445
6.92714 25.47386 5.64861 0.085002 0.005396 -0.047072
4.85215 24.13841 9.80378 -0.096653 0.092553 -0.009877
8.21224 25.17306 9.65812 -0.057790 -0.052192 0.015270
4.04788 21.77106 8.75544 -0.006482 -0.148737 0.234301
7.36521 22.88083 4.83250 -0.011683 0.009562 -0.007381
9.82799 23.13356 9.67254 -0.106982 -0.087920 0.003072
9.94764 19.43476 0.62525 0.000462 -0.001300 0.001636
11.26132 3.06139 2.77405 -0.000047 -0.002141 0.001450
0.49827 19.51466 5.46940 -0.000128 -0.001798 -0.001085
1.59213 3.05840 14.32468 -0.001199 -0.000209 0.000631
10.07488 19.44563 6.11005 0.002407 0.000215 0.001331
11.26022 3.06264 8.24471 -0.001733 -0.001128 -0.001189
0.35923 19.41459 11.01190 -0.005098 -0.014724 0.003997
1.59370 3.06170 3.38586 -0.000345 -0.001821 -0.000320
9.97510 19.43158 11.58365 -0.005548 -0.002838 -0.005834
11.25914 3.05913 13.70922 -0.001595 -0.000649 -0.001077
0.28086 19.43569 0.05752 -0.002007 -0.000273 0.002004
1.59267 3.06398 8.85475 -0.001326 -0.002063 0.000515
2.23146 19.44091 0.62873 -0.000909 -0.000729 0.001654
3.52722 3.06114 2.77424 -0.000242 -0.001903 0.001556
4.07544 19.46033 5.42807 0.004319 -0.013539 0.000033
5.45937 3.05840 14.32468 -0.001177 0.000131 0.000644
3.33973 20.26751 7.41645 0.027977 -0.127820 -0.072098
3.52646 3.06474 8.24492 -0.001640 -0.001058 -0.001112
4.54555 20.32344 9.64752 0.563888 -0.454989 0.299233
5.46070 3.06323 3.38523 -0.000435 -0.001968 -0.000163
2.39293 19.48349 11.64792 -0.007737 -0.004273 0.000425
3.52581 3.05975 13.70940 -0.001475 -0.000697 -0.001059
4.17683 19.43524 0.06076 0.000881 -0.000712 0.001112
5.45988 3.06594 8.85382 -0.001573 -0.001329 0.000879
6.10626 19.42839 0.64611 -0.000014 0.000902 0.000760
7.39458 3.06330 2.77489 -0.000381 -0.002487 0.001543
8.08006 19.46866 5.48427 -0.005361 -0.002397 0.004108
9.32587 3.05897 14.32470 -0.001168 -0.000173 0.000509
6.09027 19.40509 6.10168 -0.004316 -0.003742 0.001315
7.39334 3.06524 8.24514 -0.001357 -0.001573 -0.001144
7.99067 19.40261 10.95393 -0.010160 0.018737 -0.007118
9.32817 3.06449 3.38470 -0.000680 -0.001842 -0.000369
5.99308 19.50381 11.65967 -0.050213 0.047909 -0.008283
7.39239 3.05891 13.70871 -0.001347 -0.000653 -0.001068
8.02829 19.44640 0.02692 -0.002202 0.001840 0.002891
9.32668 3.06558 8.85389 -0.002062 -0.002251 0.000997
9.27875 23.37269 11.68664 -0.008488 -0.014092 -0.009078
10.69095 22.34432 11.35553 -0.007859 -0.016398 0.019527
11.39817 24.52276 12.34110 0.000676 0.001865 -0.024307
10.57901 25.40690 11.01943 0.006881 -0.005079 0.005251
0.40105 24.38937 10.66617 0.000623 0.002458 0.011346
4.05390 25.93866 9.17823 -0.052704 0.053272 0.052745
2.84855 24.70964 9.64005 0.036772 0.113258 -0.037379
3.04995 26.45550 11.41820 -0.003069 0.037955 0.013884
4.79458 26.09167 11.58066 -0.055894 0.001670 0.048024
3.57613 24.86802 12.04046 0.031623 0.038690 -0.047802
3.41475 24.43082 7.26304 0.027994 0.027420 0.002023
4.69395 25.57921 6.90629 0.014966 0.015393 -0.004566
2.99644 25.40193 5.07444 -0.010004 -0.007568 -0.009729
3.40242 23.68444 4.84761 0.000370 0.002605 -0.006104
4.61005 24.94985 4.49489 -0.011569 0.000816 -0.013601
6.00509 21.90829 3.61589 -0.001568 0.000441 -0.004931
5.97651 23.68288 3.48192 0.022695 -0.026708 -0.018511
7.08009 22.62085 1.48854 0.006535 0.005261 -0.022610
8.30571 21.88859 2.55663 -0.012075 0.010013 0.002202
8.22593 23.66137 2.38164 0.000571 -0.013315 -0.009320
2.32184 21.10427 9.72415 0.216380 0.040226 0.020664
2.73086 22.79956 10.05266 0.116334 -0.117861 0.023307
0.69093 22.54355 8.62989 0.113876 -0.034071 -0.036522
1.63187 21.68884 7.38259 -0.015895 0.078954 0.004737
1.96631 23.41317 7.74080 -0.108004 -0.072892 -0.070672
8.94267 25.86358 5.24382 -0.014727 0.014094 -0.063120
7.85973 25.84542 3.82505 0.019301 -0.040225 0.037319
8.48875 28.18331 4.38751 -0.012995 -0.017277 0.039866
7.86821 27.97211 6.05147 -0.023711 0.053299 -0.040563
6.74253 27.94228 4.66053 0.025452 0.013247 0.036597
7.19608 26.20197 8.13649 0.030396 -0.017121 0.074390
6.53757 26.36940 9.78678 -0.017788 -0.014674 -0.016897
8.59013 27.65708 10.47388 -0.035443 0.018078 -0.074272
7.72889 28.43835 9.11226 0.054604 0.089094 0.010136
9.23027 27.50649 8.81338 -0.039498 0.053253 0.023104
8.99135 22.63864 6.92374 0.010266 -0.032022 -0.041411
9.35661 24.36121 6.84450 0.023393 0.000800 0.024325
5.05756 22.57492 6.39255 -0.007104 -0.000243 -0.064152
7.30538 21.52401 9.05124 -0.037291 -0.136181 0.018036
6.86732 22.41231 10.53303 -0.049102 -0.053681 -0.091163
8.59149 23.63714 7.16916 -0.030766 -0.016104 0.057619
5.37041 23.50738 6.90480 -0.051423 0.005205 0.030246
6.96096 22.49793 9.43492 -0.077682 -0.161837 -0.015009
10.18307 23.27676 11.05895 -0.004666 -0.019833 -0.007328
11.09426 24.47312 11.28309 -0.006571 -0.014919 -0.003347
3.83519 25.13411 9.90066 -0.025614 0.100539 0.083034
3.81203 25.66890 11.32186 0.020777 -0.006399 -0.046639
4.29408 24.59519 6.62052 -0.009277 0.019155 -0.045613
3.80056 24.65701 5.17738 -0.018966 0.010832 -0.017843
6.64326 22.80943 3.59548 0.021643 -0.019848 -0.041990
7.62340 22.74234 2.43731 -0.021184 -0.001369 0.017401
2.68624 22.03533 9.26319 -0.112367 -0.069691 0.007681
1.69692 22.44286 8.18278 0.094204 0.030369 0.057666
7.93617 26.15189 4.88448 0.007556 0.067793 -0.014046
7.74670 27.65322 5.00538 -0.011199 -0.038390 0.009053
7.47241 26.30352 9.20418 0.008842 0.078115 0.040019
8.30818 27.55348 9.41379 -0.026677 -0.024253 -0.033140
-----------------------------------------------------------------------------------
total drift: 0.069103 0.062717 0.020328
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1555.8627040878 eV
energy without entropy= -1555.8756606442 energy(sigma->0) = -1555.86702294
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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 %