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 0.917 0.338 0.145- 99 2.37 3 2.37 14 2.37 2 2.37
2 0.917 0.402 0.062- 13 2.37 1 2.37 100 2.37 4 2.37
3 0.083 0.338 0.228- 49 2.37 1 2.37 32 2.37 20 2.37
4 0.083 0.402 0.978- 50 2.37 47 2.37 35 2.37 2 2.37
5 0.919 0.593 0.142- 148 1.69 7 2.37 103 2.37 10 2.38
6 0.913 0.146 0.062- 149 1.69 8 2.38 104 2.38 9 2.39
7 0.085 0.595 0.226- 150 1.66 5 2.37 53 2.37 28 2.41
8 0.080 0.146 0.977- 151 1.69 54 2.38 6 2.38 43 2.39
9 0.916 0.211 0.144- 14 2.36 107 2.38 11 2.38 6 2.39
10 0.915 0.528 0.062- 13 2.36 12 2.38 5 2.38 108 2.38
11 0.083 0.211 0.229- 32 2.37 57 2.38 9 2.38 24 2.39
12 0.082 0.528 0.978- 47 2.36 10 2.38 39 2.38 58 2.38
13 0.917 0.465 0.145- 10 2.36 111 2.37 15 2.37 2 2.37
14 0.917 0.275 0.062- 9 2.36 1 2.37 112 2.37 16 2.37
15 0.083 0.465 0.228- 61 2.37 13 2.37 20 2.37 28 2.38
16 0.083 0.275 0.978- 43 2.37 62 2.37 35 2.37 14 2.37
17 0.917 0.338 0.478- 30 2.37 18 2.37 115 2.37 19 2.37
18 0.917 0.402 0.395- 116 2.37 20 2.37 29 2.37 17 2.37
19 0.083 0.338 0.562- 65 2.37 48 2.37 36 2.37 17 2.37
20 0.083 0.402 0.312- 66 2.37 18 2.37 15 2.37 3 2.37
21 0.923 0.594 0.478- 152 1.69 23 2.38 119 2.38 26 2.39
22 0.913 0.146 0.395- 153 1.69 120 2.38 24 2.38 25 2.39
23 0.089 0.593 0.563- 154 1.69 21 2.38 44 2.38 69 2.38
24 0.080 0.146 0.311- 155 1.69 70 2.38 22 2.38 11 2.39
25 0.916 0.211 0.477- 30 2.36 123 2.38 27 2.38 22 2.39
26 0.919 0.529 0.396- 29 2.37 28 2.39 124 2.39 21 2.39
27 0.083 0.211 0.562- 48 2.37 73 2.38 25 2.38 40 2.39
28 0.084 0.530 0.310- 15 2.38 74 2.38 26 2.39 7 2.41
29 0.917 0.465 0.478- 18 2.37 127 2.37 31 2.37 26 2.37
30 0.917 0.275 0.395- 25 2.36 128 2.37 32 2.37 17 2.37
31 0.083 0.465 0.562- 44 2.37 77 2.37 36 2.37 29 2.37
32 0.083 0.275 0.312- 11 2.37 78 2.37 30 2.37 3 2.37
33 0.917 0.338 0.812- 131 2.37 35 2.37 46 2.37 34 2.37
34 0.917 0.402 0.728- 132 2.37 36 2.37 45 2.37 33 2.37
35 0.083 0.338 0.895- 81 2.37 33 2.37 16 2.37 4 2.37
36 0.083 0.402 0.645- 82 2.37 34 2.37 31 2.37 19 2.37
37 0.920 0.594 0.811- 156 1.70 135 2.38 39 2.38 42 2.39
38 0.913 0.146 0.729- 157 1.69 40 2.38 136 2.38 41 2.39
39 0.085 0.593 0.897- 158 1.69 85 2.37 12 2.38 37 2.38
40 0.080 0.146 0.644- 159 1.69 38 2.38 86 2.38 27 2.39
41 0.916 0.211 0.811- 46 2.36 43 2.38 139 2.38 38 2.39
42 0.918 0.529 0.729- 45 2.36 140 2.38 44 2.38 37 2.39
43 0.083 0.211 0.896- 16 2.37 41 2.38 89 2.38 8 2.39
44 0.085 0.528 0.645- 31 2.37 23 2.38 42 2.38 90 2.39
45 0.917 0.465 0.812- 42 2.36 143 2.37 47 2.37 34 2.37
46 0.917 0.275 0.728- 41 2.36 144 2.37 48 2.37 33 2.37
47 0.083 0.465 0.895- 12 2.36 93 2.37 45 2.37 4 2.37
48 0.083 0.275 0.645- 27 2.37 94 2.37 46 2.37 19 2.37
49 0.250 0.338 0.145- 3 2.37 51 2.37 62 2.37 50 2.37
50 0.250 0.402 0.062- 4 2.37 61 2.37 49 2.37 52 2.37
51 0.417 0.338 0.228- 49 2.37 97 2.37 80 2.37 68 2.37
52 0.417 0.402 0.978- 95 2.37 83 2.37 50 2.37 98 2.37
53 0.252 0.593 0.142- 160 1.70 7 2.37 55 2.38 58 2.38
54 0.247 0.146 0.062- 161 1.69 8 2.38 56 2.38 57 2.39
55 0.418 0.594 0.227- 162 1.70 53 2.38 101 2.38 76 2.39
56 0.413 0.146 0.977- 163 1.69 54 2.38 102 2.38 91 2.39
57 0.249 0.211 0.144- 62 2.36 11 2.38 59 2.38 54 2.39
58 0.250 0.528 0.062- 61 2.36 60 2.38 53 2.38 12 2.38
59 0.416 0.211 0.229- 80 2.37 105 2.38 57 2.38 72 2.39
60 0.417 0.528 0.978- 95 2.36 58 2.38 87 2.38 106 2.38
61 0.250 0.465 0.145- 58 2.36 15 2.37 63 2.37 50 2.37
62 0.250 0.275 0.062- 57 2.36 16 2.37 49 2.37 64 2.37
63 0.417 0.465 0.228- 76 2.36 61 2.37 109 2.37 68 2.37
64 0.417 0.275 0.978- 91 2.37 83 2.37 62 2.37 110 2.37
65 0.250 0.338 0.478- 19 2.37 78 2.37 66 2.37 67 2.37
66 0.250 0.402 0.395- 20 2.37 68 2.37 77 2.37 65 2.37
67 0.417 0.338 0.562- 96 2.37 84 2.37 65 2.37 113 2.37
68 0.417 0.402 0.312- 66 2.37 114 2.37 63 2.37 51 2.37
69 0.258 0.593 0.480- 164 1.71 71 2.35 23 2.38 74 2.39
70 0.247 0.146 0.395- 165 1.69 24 2.38 72 2.38 73 2.39
71 0.425 0.595 0.561- 166 1.68 69 2.35 117 2.38 92 2.42
72 0.413 0.146 0.311- 167 1.69 118 2.38 70 2.38 59 2.39
73 0.249 0.211 0.477- 78 2.36 27 2.38 75 2.38 70 2.39
74 0.251 0.530 0.395- 76 2.38 28 2.38 69 2.39 77 2.39
75 0.416 0.211 0.562- 96 2.37 121 2.38 73 2.38 88 2.39
76 0.418 0.529 0.310- 63 2.36 122 2.38 74 2.38 55 2.39
77 0.250 0.465 0.478- 31 2.37 66 2.37 79 2.37 74 2.39
78 0.250 0.275 0.395- 73 2.36 32 2.37 80 2.37 65 2.37
79 0.417 0.465 0.562- 84 2.37 77 2.37 125 2.37 92 2.41
80 0.417 0.275 0.312- 59 2.37 78 2.37 126 2.37 51 2.37
81 0.250 0.338 0.812- 35 2.37 83 2.37 94 2.37 82 2.37
82 0.250 0.402 0.728- 36 2.37 84 2.37 93 2.37 81 2.37
83 0.417 0.338 0.895- 81 2.37 129 2.37 64 2.37 52 2.37
84 0.417 0.402 0.645- 82 2.37 130 2.37 79 2.37 67 2.37
85 0.252 0.594 0.814- 168 1.66 39 2.37 87 2.37 90 2.40
86 0.247 0.146 0.729- 169 1.69 88 2.38 40 2.38 89 2.39
87 0.419 0.593 0.897- 170 1.69 85 2.37 133 2.38 60 2.38
88 0.413 0.146 0.644- 171 1.69 86 2.38 134 2.38 75 2.39
89 0.250 0.211 0.811- 94 2.37 91 2.38 43 2.38 86 2.39
90 0.252 0.530 0.730- 93 2.37 44 2.39 92 2.39 85 2.40
91 0.416 0.211 0.896- 64 2.37 89 2.38 137 2.38 56 2.39
92 0.419 0.530 0.645- 138 2.37 90 2.39 79 2.41 71 2.42
93 0.250 0.465 0.812- 47 2.37 95 2.37 82 2.37 90 2.37
94 0.250 0.275 0.728- 89 2.37 48 2.37 96 2.37 81 2.37
95 0.417 0.465 0.895- 60 2.36 93 2.37 141 2.37 52 2.37
96 0.417 0.275 0.645- 75 2.37 94 2.37 142 2.37 67 2.37
97 0.583 0.338 0.145- 99 2.37 51 2.37 110 2.37 98 2.37
98 0.583 0.402 0.062- 100 2.37 109 2.37 97 2.37 52 2.37
99 0.750 0.338 0.228- 97 2.37 1 2.37 128 2.37 116 2.37
100 0.750 0.402 0.978- 98 2.37 143 2.37 131 2.37 2 2.37
101 0.586 0.594 0.145- 172 1.69 55 2.38 103 2.38 106 2.39
102 0.580 0.146 0.062- 173 1.69 56 2.38 104 2.38 105 2.39
103 0.754 0.594 0.228- 174 1.69 5 2.37 101 2.38 124 2.39
104 0.747 0.146 0.977- 175 1.69 6 2.38 102 2.38 139 2.39
105 0.583 0.211 0.144- 110 2.36 59 2.38 107 2.38 102 2.39
106 0.584 0.529 0.063- 109 2.36 60 2.38 108 2.39 101 2.39
107 0.749 0.211 0.229- 128 2.37 9 2.38 105 2.38 120 2.39
108 0.749 0.529 0.977- 143 2.36 10 2.38 106 2.39 135 2.40
109 0.583 0.465 0.145- 106 2.36 111 2.37 63 2.37 98 2.37
110 0.583 0.275 0.062- 105 2.36 112 2.37 97 2.37 64 2.37
111 0.750 0.465 0.228- 124 2.35 109 2.37 13 2.37 116 2.37
112 0.750 0.275 0.978- 139 2.37 110 2.37 131 2.37 14 2.37
113 0.583 0.338 0.478- 115 2.37 126 2.37 114 2.37 67 2.37
114 0.583 0.402 0.395- 116 2.37 68 2.37 125 2.37 113 2.37
115 0.750 0.338 0.562- 113 2.37 144 2.37 132 2.37 17 2.37
116 0.750 0.402 0.312- 114 2.37 18 2.37 111 2.37 99 2.37
117 0.589 0.592 0.475- 176 1.70 122 2.37 71 2.38 119 2.38
118 0.580 0.146 0.395- 177 1.69 72 2.38 120 2.38 121 2.39
119 0.755 0.593 0.561- 178 1.70 117 2.38 21 2.38 140 2.39
120 0.747 0.146 0.311- 179 1.69 22 2.38 118 2.38 107 2.39
121 0.583 0.211 0.477- 126 2.36 75 2.38 123 2.38 118 2.39
122 0.586 0.528 0.393- 125 2.36 124 2.37 117 2.37 76 2.38
123 0.749 0.211 0.562- 144 2.36 25 2.38 121 2.38 136 2.39
124 0.752 0.529 0.310- 111 2.35 122 2.37 26 2.39 103 2.39
125 0.583 0.465 0.478- 122 2.36 127 2.37 114 2.37 79 2.37
126 0.583 0.275 0.395- 121 2.36 128 2.37 80 2.37 113 2.37
127 0.750 0.465 0.562- 140 2.36 125 2.37 132 2.37 29 2.37
128 0.750 0.275 0.312- 107 2.37 126 2.37 30 2.37 99 2.37
129 0.583 0.338 0.812- 131 2.37 83 2.37 142 2.37 130 2.37
130 0.583 0.402 0.728- 132 2.37 84 2.37 141 2.37 129 2.37
131 0.750 0.338 0.895- 129 2.37 33 2.37 112 2.37 100 2.37
132 0.750 0.402 0.645- 130 2.37 34 2.37 127 2.37 115 2.37
133 0.584 0.593 0.811- 180 1.70 87 2.38 135 2.38 138 2.39
134 0.580 0.146 0.729- 181 1.69 136 2.38 88 2.38 137 2.39
135 0.752 0.594 0.895- 182 1.69 133 2.38 37 2.38 108 2.40
136 0.747 0.146 0.644- 183 1.69 134 2.38 38 2.38 123 2.39
137 0.583 0.211 0.811- 142 2.36 139 2.38 91 2.38 134 2.39
138 0.585 0.529 0.729- 141 2.36 92 2.37 140 2.39 133 2.39
139 0.750 0.211 0.896- 112 2.37 137 2.38 41 2.38 104 2.39
140 0.751 0.529 0.644- 127 2.36 42 2.38 138 2.39 119 2.39
141 0.583 0.465 0.812- 138 2.36 143 2.37 95 2.37 130 2.37
142 0.583 0.275 0.728- 137 2.36 144 2.37 96 2.37 129 2.37
143 0.750 0.465 0.895- 108 2.36 141 2.37 45 2.37 100 2.37
144 0.750 0.275 0.645- 123 2.36 142 2.37 46 2.37 115 2.37
145 0.724 0.775 0.555- 186 1.64 189 1.66 266 1.85 268 1.91
146 0.609 0.781 0.379- 188 1.66 184 1.67 266 1.87 267 1.89
147 0.454 0.749 0.535- 185 1.64 187 1.81 267 1.89 268 1.90
148 0.924 0.636 0.077- 190 1.00 5 1.69
149 0.907 0.103 0.128- 191 1.00 6 1.69
150 0.092 0.640 0.282- 192 0.99 7 1.66
151 0.073 0.103 0.912- 193 1.00 8 1.69
152 0.932 0.637 0.413- 194 1.00 21 1.69
153 0.907 0.103 0.461- 195 1.00 22 1.69
154 0.096 0.636 0.629- 196 1.00 23 1.69
155 0.073 0.103 0.245- 197 1.00 24 1.69
156 0.927 0.636 0.744- 198 1.00 37 1.70
157 0.907 0.103 0.794- 199 1.00 38 1.69
158 0.091 0.636 0.962- 200 1.00 39 1.69
159 0.073 0.103 0.578- 201 1.00 40 1.69
160 0.260 0.636 0.077- 202 1.00 53 1.70
161 0.240 0.103 0.128- 203 1.00 54 1.69
162 0.421 0.637 0.293- 204 1.00 55 1.70
163 0.407 0.103 0.912- 205 1.00 56 1.69
164 0.267 0.638 0.420- 206 0.99 69 1.71
165 0.240 0.103 0.461- 207 1.00 70 1.69
166 0.422 0.645 0.607- 208 0.98 71 1.68
167 0.407 0.103 0.245- 209 1.00 72 1.69
168 0.260 0.639 0.757- 210 0.99 85 1.66
169 0.240 0.103 0.794- 211 1.00 86 1.69
170 0.428 0.636 0.963- 212 1.01 87 1.69
171 0.407 0.104 0.578- 213 1.00 88 1.69
172 0.593 0.637 0.078- 214 1.01 101 1.69
173 0.574 0.103 0.128- 215 1.00 102 1.69
174 0.764 0.636 0.294- 216 1.00 103 1.69
175 0.740 0.103 0.912- 217 1.00 104 1.69
176 0.593 0.636 0.409- 218 1.00 117 1.70
177 0.573 0.103 0.461- 219 1.00 118 1.69
178 0.757 0.635 0.628- 220 1.00 119 1.70
179 0.740 0.103 0.245- 221 1.00 120 1.69
180 0.587 0.636 0.745- 222 0.99 133 1.70
181 0.573 0.103 0.794- 223 1.00 134 1.69
182 0.758 0.637 0.960- 224 1.00 135 1.69
183 0.740 0.104 0.578- 225 1.00 136 1.69
184 0.595 0.834 0.353- 279 1.44 146 1.67
185 0.415 0.786 0.604- 271 1.43 147 1.64
186 0.707 0.825 0.593- 281 1.42 145 1.64
187 0.333 0.712 0.530- 277 1.51 147 1.81
188 0.637 0.750 0.299- 275 1.43 146 1.66
189 0.847 0.759 0.596- 269 1.44 145 1.66
190 0.859 0.639 0.037- 148 1.00
191 0.972 0.101 0.168- 149 1.00
192 0.044 0.641 0.332- 150 0.99
193 0.139 0.101 0.872- 151 1.00
194 0.870 0.639 0.371- 152 1.00
195 0.972 0.101 0.501- 153 1.00
196 0.033 0.638 0.670- 154 1.00
197 0.139 0.101 0.205- 155 1.00
198 0.862 0.638 0.705- 156 1.00
199 0.972 0.101 0.834- 157 1.00
200 0.026 0.639 0.002- 158 1.00
201 0.139 0.101 0.538- 159 1.00
202 0.194 0.639 0.037- 160 1.00
203 0.305 0.101 0.168- 161 1.00
204 0.352 0.639 0.330- 162 1.00
205 0.472 0.101 0.872- 163 1.00
206 0.280 0.666 0.449- 164 0.99
207 0.305 0.101 0.501- 165 1.00
208 0.373 0.668 0.584- 166 0.98
209 0.472 0.101 0.205- 167 1.00
210 0.209 0.640 0.708- 168 0.99
211 0.305 0.101 0.834- 169 1.00
212 0.362 0.639 0.002- 170 1.01
213 0.472 0.101 0.538- 171 1.00
214 0.528 0.638 0.038- 172 1.01
215 0.639 0.101 0.168- 173 1.00
216 0.698 0.640 0.333- 174 1.00
217 0.805 0.101 0.872- 175 1.00
218 0.527 0.638 0.370- 176 1.00
219 0.639 0.101 0.501- 177 1.00
220 0.690 0.637 0.667- 178 1.00
221 0.806 0.101 0.205- 179 1.00
222 0.518 0.641 0.711- 180 0.99
223 0.639 0.101 0.834- 181 1.00
224 0.693 0.639 0.000- 182 1.00
225 0.805 0.101 0.538- 183 1.00
226 0.798 0.766 0.719- 269 1.10
227 0.923 0.734 0.699- 269 1.10
228 0.977 0.806 0.759- 270 1.10
229 0.904 0.834 0.679- 270 1.10
230 0.030 0.802 0.657- 270 1.10
231 0.335 0.842 0.562- 271 1.10
232 0.240 0.800 0.596- 271 1.10
233 0.250 0.859 0.700- 272 1.10
234 0.403 0.852 0.707- 272 1.10
235 0.307 0.809 0.740- 272 1.10
236 0.294 0.796 0.447- 273 1.10
237 0.403 0.835 0.429- 273 1.10
238 0.260 0.830 0.315- 274 1.10
239 0.297 0.774 0.299- 274 1.10
240 0.401 0.816 0.281- 274 1.10
241 0.520 0.720 0.222- 275 1.10
242 0.522 0.779 0.217- 275 1.11
243 0.618 0.745 0.095- 276 1.10
244 0.720 0.718 0.161- 276 1.10
245 0.718 0.777 0.153- 276 1.10
246 0.171 0.694 0.581- 277 1.10
247 0.212 0.749 0.601- 277 1.10
248 0.046 0.743 0.508- 278 1.11
249 0.130 0.713 0.436- 278 1.10
250 0.164 0.769 0.458- 278 1.10
251 0.769 0.849 0.336- 279 1.11
252 0.684 0.846 0.245- 279 1.11
253 0.728 0.924 0.279- 280 1.10
254 0.666 0.917 0.378- 280 1.10
255 0.577 0.914 0.289- 280 1.10
256 0.610 0.858 0.504- 281 1.11
257 0.556 0.860 0.606- 281 1.10
258 0.728 0.905 0.648- 282 1.10
259 0.647 0.931 0.568- 282 1.10
260 0.781 0.903 0.546- 282 1.10
261 0.774 0.740 0.429- 266 1.10
262 0.808 0.796 0.423- 266 1.10
263 0.439 0.737 0.394- 267 1.11
264 0.635 0.704 0.561- 268 1.10
265 0.591 0.735 0.649- 268 1.11
266 0.741 0.773 0.443- 262 1.10 261 1.10 145 1.85 146 1.87
267 0.464 0.767 0.426- 263 1.11 273 1.55 147 1.89 146 1.89
268 0.600 0.736 0.582- 264 1.10 265 1.11 147 1.90 145 1.91
269 0.877 0.764 0.681- 227 1.10 226 1.10 189 1.44 270 1.52
270 0.951 0.804 0.695- 229 1.10 230 1.10 228 1.10 269 1.52
271 0.322 0.817 0.609- 232 1.10 231 1.10 185 1.43 272 1.51
272 0.320 0.835 0.694- 233 1.10 234 1.10 235 1.10 271 1.51
273 0.370 0.803 0.409- 237 1.10 236 1.10 274 1.52 267 1.55
274 0.330 0.806 0.321- 240 1.10 238 1.10 239 1.10 273 1.52
275 0.577 0.749 0.223- 241 1.10 242 1.11 188 1.43 276 1.52
276 0.664 0.747 0.154- 243 1.10 244 1.10 245 1.10 275 1.52
277 0.211 0.723 0.554- 247 1.10 246 1.10 187 1.51 278 1.53
278 0.134 0.738 0.484- 249 1.10 250 1.10 248 1.11 277 1.53
279 0.684 0.857 0.310- 252 1.11 251 1.11 184 1.44 280 1.52
280 0.662 0.906 0.315- 254 1.10 255 1.10 253 1.10 279 1.52
281 0.636 0.860 0.569- 257 1.10 256 1.11 186 1.42 282 1.52
282 0.702 0.902 0.584- 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)
0.916522900 0.338242570 0.144855060
0.916522900 0.401702030 0.061521730
0.083189570 0.338242570 0.228188390
0.083189570 0.401702030 0.978188390
0.918647440 0.593187190 0.142146050
0.913499210 0.146160570 0.062101920
0.085242530 0.594529580 0.225805210
0.080163000 0.146128780 0.977426130
0.915893630 0.211125230 0.143920850
0.915475640 0.528364430 0.061553520
0.082592310 0.211120160 0.228958340
0.082371220 0.528399780 0.977694620
0.916522900 0.465161490 0.144855060
0.916522900 0.274783110 0.061521730
0.083189570 0.465161490 0.228188390
0.083189570 0.274783110 0.978188390
0.916522900 0.338242570 0.478188390
0.916522900 0.401702030 0.394855060
0.083189570 0.338242570 0.561521730
0.083189570 0.401702030 0.311521730
0.923136420 0.593805620 0.477647790
0.913366870 0.146151940 0.395451650
0.088916290 0.592876950 0.563032750
0.080018210 0.146136400 0.310767460
0.916065790 0.211126230 0.477225710
0.918568770 0.528908950 0.395506320
0.082712650 0.211142420 0.562300650
0.084367390 0.529739200 0.309544540
0.916522900 0.465161490 0.478188390
0.916522900 0.274783110 0.394855060
0.083189570 0.465161490 0.561521730
0.083189570 0.274783110 0.311521730
0.916522900 0.338242570 0.811521730
0.916522900 0.401702030 0.728188390
0.083189570 0.338242570 0.894855060
0.083189570 0.401702030 0.644855060
0.919650690 0.593652030 0.810834460
0.913349930 0.146160970 0.728769840
0.085059510 0.593256740 0.896860240
0.079974130 0.146211470 0.644099720
0.916352350 0.211109060 0.810629800
0.917585540 0.528732500 0.728920090
0.082988010 0.211119250 0.895699090
0.085237680 0.528452350 0.645002310
0.916522900 0.465161490 0.811521730
0.916522900 0.274783110 0.728188390
0.083189570 0.465161490 0.894855060
0.083189570 0.274783110 0.644855060
0.249856230 0.338242570 0.144855060
0.249856230 0.401702030 0.061521730
0.416522900 0.338242570 0.228188390
0.416522900 0.401702030 0.978188390
0.251851880 0.593316490 0.142114510
0.246822650 0.146139870 0.062101150
0.417610180 0.593717310 0.227317830
0.413490150 0.146127360 0.977431920
0.249224160 0.211116120 0.143899120
0.249875080 0.528373150 0.061647210
0.415892380 0.211129930 0.228958000
0.417280490 0.528285230 0.978122370
0.249856230 0.465161490 0.144855060
0.249856230 0.274783110 0.061521730
0.416522900 0.465161490 0.228188390
0.416522900 0.274783110 0.978188390
0.249856230 0.338242570 0.478188390
0.249856230 0.401702030 0.394855060
0.416522900 0.338242570 0.561521730
0.416522900 0.401702030 0.311521730
0.257663230 0.592896710 0.480176050
0.246682780 0.146170070 0.395420480
0.424792630 0.595296280 0.561169400
0.413362970 0.146152700 0.310763260
0.249358650 0.211138020 0.477253760
0.250910620 0.529616730 0.394727210
0.416081070 0.211170390 0.562231740
0.417604890 0.528967060 0.309759920
0.249856230 0.465161490 0.478188390
0.249856230 0.274783110 0.394855060
0.416522900 0.465161490 0.561521730
0.416522900 0.274783110 0.311521730
0.249856230 0.338242570 0.811521730
0.249856230 0.401702030 0.728188390
0.416522900 0.338242570 0.894855060
0.416522900 0.401702030 0.644855060
0.252308490 0.594184210 0.813996790
0.246679400 0.146167760 0.728767870
0.419042820 0.593109940 0.897483190
0.413317570 0.146248770 0.644104520
0.249677570 0.211110130 0.810648490
0.251852250 0.529606340 0.730165430
0.416316820 0.211116350 0.895704080
0.418935920 0.530154730 0.645150410
0.249856230 0.465161490 0.811521730
0.249856230 0.274783110 0.728188390
0.416522900 0.465161490 0.894855060
0.416522900 0.274783110 0.644855060
0.583189570 0.338242570 0.144855060
0.583189570 0.401702030 0.061521730
0.749856230 0.338242570 0.228188390
0.749856230 0.401702030 0.978188390
0.586204180 0.593950240 0.144547080
0.580151430 0.146171610 0.062108950
0.754033510 0.593696900 0.228164890
0.746822300 0.146150070 0.977434460
0.582557230 0.211134370 0.143937810
0.583705540 0.528845340 0.062799220
0.749255980 0.211132540 0.228971640
0.749318350 0.528894640 0.976600010
0.583189570 0.465161490 0.144855060
0.583189570 0.274783110 0.061521730
0.749856230 0.465161490 0.228188390
0.749856230 0.274783110 0.978188390
0.583189570 0.338242570 0.478188390
0.583189570 0.401702030 0.394855060
0.749856230 0.338242570 0.561521730
0.749856230 0.401702030 0.311521730
0.589206280 0.592155510 0.474510330
0.580019050 0.146166840 0.395428050
0.754570910 0.593035560 0.560701970
0.746712130 0.146162680 0.310779750
0.582738440 0.211130170 0.477201750
0.585617770 0.527803830 0.393206560
0.749405370 0.211164150 0.562265090
0.752492690 0.528729590 0.309725500
0.583189570 0.465161490 0.478188390
0.583189570 0.274783110 0.394855060
0.749856230 0.465161490 0.561521730
0.749856230 0.274783110 0.311521730
0.583189570 0.338242570 0.811521730
0.583189570 0.401702030 0.728188390
0.749856230 0.338242570 0.894855060
0.749856230 0.401702030 0.644855060
0.583754340 0.593415900 0.811471710
0.580040510 0.146163470 0.728761340
0.751904930 0.593957010 0.894503080
0.746653610 0.146246450 0.644081500
0.582978390 0.211107250 0.810628630
0.584923810 0.528688560 0.729478070
0.749653480 0.211129640 0.895674780
0.751153620 0.528654960 0.643797680
0.583189570 0.465161490 0.811521730
0.583189570 0.274783110 0.728188390
0.749856230 0.465161490 0.894855060
0.749856230 0.274783110 0.644855060
0.723666580 0.774968480 0.555062470
0.609315470 0.780994270 0.379425200
0.453636020 0.749393140 0.535441270
0.924061370 0.636180370 0.076733330
0.906819330 0.103418380 0.127972180
0.092201800 0.639590170 0.282329540
0.073402160 0.103359680 0.911633650
0.932277880 0.636561430 0.412622690
0.906790370 0.103404010 0.461337220
0.096448100 0.635609290 0.628708870
0.073493280 0.103384920 0.244910350
0.927077840 0.636282380 0.744476000
0.906724480 0.103341560 0.794461550
0.091108760 0.636217610 0.962186770
0.073413540 0.103454110 0.578257670
0.259688930 0.636210730 0.076520520
0.240138500 0.103409160 0.127981950
0.420868000 0.636639140 0.293010330
0.406768780 0.103356800 0.911637960
0.266744740 0.638315310 0.419785790
0.240123210 0.103444530 0.461347860
0.421742470 0.644622690 0.606860780
0.406836040 0.103413560 0.244883010
0.259635800 0.639077870 0.756713520
0.240114390 0.103342730 0.794451800
0.427569240 0.635972120 0.962995060
0.406760120 0.103512240 0.578202660
0.593114420 0.636523170 0.078336380
0.573509350 0.103444010 0.128005110
0.764026120 0.636351870 0.293730520
0.740060310 0.103379470 0.911642730
0.593097780 0.635569240 0.409424460
0.573465960 0.103429100 0.461338890
0.757253850 0.635234940 0.628204440
0.740206460 0.103438900 0.244854800
0.586997450 0.636204440 0.744789070
0.573428370 0.103324150 0.794409810
0.758359410 0.636796770 0.960140240
0.740054350 0.103512920 0.578180940
0.595019710 0.833645340 0.353428840
0.415183060 0.786091880 0.603564210
0.707279700 0.824555780 0.592621090
0.332779780 0.712045080 0.529797630
0.637391130 0.749649550 0.299437800
0.847288870 0.758726840 0.595965350
0.858998750 0.638506070 0.036710740
0.972155470 0.101136540 0.167767950
0.043658920 0.640987100 0.331886650
0.138674850 0.101041130 0.871814780
0.869600160 0.638616210 0.370886720
0.972066900 0.101172860 0.501216930
0.032673270 0.637921360 0.669721100
0.138797590 0.101149100 0.205064260
0.861690960 0.638347060 0.704736830
0.971980280 0.101063180 0.834310120
0.025749740 0.638546530 0.002141850
0.138714600 0.101218060 0.538413580
0.193846240 0.638756040 0.037029870
0.305471350 0.101128360 0.167780740
0.352482700 0.639385180 0.329787070
0.472034040 0.101041400 0.871812930
0.280285270 0.666063660 0.449341220
0.305406990 0.101239540 0.501231540
0.372523170 0.667691690 0.583762390
0.472139670 0.101196380 0.205029330
0.208685740 0.640059650 0.708370090
0.305356220 0.101079130 0.834316870
0.361502320 0.638530710 0.002432930
0.472075270 0.101285240 0.538355670
0.527821450 0.638363580 0.038130150
0.638841910 0.101195180 0.167817940
0.698300150 0.639730180 0.332680810
0.805329370 0.101060700 0.871815000
0.526844780 0.637563480 0.370434850
0.638739430 0.101255010 0.501246790
0.690462100 0.636884410 0.666732080
0.805515230 0.101234820 0.204998890
0.517715820 0.641296580 0.711041440
0.638659790 0.101055710 0.834279870
0.693488110 0.638889180 0.000351510
0.805397050 0.101262840 0.538365470
0.798188710 0.766005120 0.718596570
0.923073190 0.733858030 0.698734360
0.977273350 0.805888000 0.759198770
0.904272620 0.834179880 0.678657340
0.029905110 0.802434000 0.657006090
0.335067590 0.842383440 0.562373650
0.239813890 0.800334540 0.595700540
0.249728940 0.859347680 0.700215760
0.402865590 0.851818200 0.707136270
0.306591250 0.809300080 0.740072280
0.294131220 0.796020910 0.447038340
0.402786320 0.834829870 0.428718850
0.260299780 0.829821670 0.314875520
0.297272380 0.773746440 0.298978860
0.400729430 0.816020180 0.280849150
0.520029550 0.720177710 0.221996360
0.522000020 0.778577680 0.217195700
0.618497630 0.744678980 0.095245460
0.720382520 0.718481870 0.160539430
0.717906290 0.776898090 0.153249130
0.171191420 0.693971490 0.581048290
0.212472930 0.748824750 0.601478810
0.045665230 0.743360900 0.508062770
0.129587530 0.712894050 0.436087050
0.164167250 0.769388870 0.458164770
0.769050640 0.848705720 0.336179860
0.683833590 0.846100160 0.245228160
0.728102820 0.923742640 0.279326510
0.665631970 0.916744070 0.378449310
0.577109960 0.913857330 0.288822160
0.610356910 0.857816250 0.503678170
0.556347460 0.859839950 0.605741940
0.728365120 0.904627130 0.648429920
0.647186550 0.930548150 0.568489340
0.780733940 0.903092040 0.545921160
0.774425230 0.739828490 0.429372520
0.807634960 0.796206780 0.422531800
0.438891050 0.736691440 0.393975790
0.634515090 0.704436330 0.561313090
0.591250850 0.734937040 0.649058180
0.741147350 0.772896490 0.442938450
0.464287860 0.767304770 0.425691090
0.600020720 0.736190100 0.581890550
0.876674390 0.763870810 0.680649230
0.951473220 0.804124430 0.694619060
0.322457120 0.816733950 0.608974860
0.320134840 0.835437520 0.694423140
0.370398840 0.802592330 0.409175280
0.330057650 0.805550040 0.320902170
0.577153480 0.749170160 0.223209710
0.663812270 0.747227140 0.153927390
0.211316570 0.723480910 0.554154070
0.134007430 0.738087550 0.483997560
0.683704930 0.856730460 0.309747190
0.662279550 0.905792330 0.314502350
0.635812360 0.860320700 0.568663190
0.702266100 0.902408790 0.583883940
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
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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)
0.91652290 0.33824257 0.14485506
0.91652290 0.40170203 0.06152173
0.08318957 0.33824257 0.22818839
0.08318957 0.40170203 0.97818839
0.91864744 0.59318719 0.14214605
0.91349921 0.14616057 0.06210192
0.08524253 0.59452958 0.22580521
0.08016300 0.14612878 0.97742613
0.91589363 0.21112523 0.14392085
0.91547564 0.52836443 0.06155352
0.08259231 0.21112016 0.22895834
0.08237122 0.52839978 0.97769462
0.91652290 0.46516149 0.14485506
0.91652290 0.27478311 0.06152173
0.08318957 0.46516149 0.22818839
0.08318957 0.27478311 0.97818839
0.91652290 0.33824257 0.47818839
0.91652290 0.40170203 0.39485506
0.08318957 0.33824257 0.56152173
0.08318957 0.40170203 0.31152173
0.92313642 0.59380562 0.47764779
0.91336687 0.14615194 0.39545165
0.08891629 0.59287695 0.56303275
0.08001821 0.14613640 0.31076746
0.91606579 0.21112623 0.47722571
0.91856877 0.52890895 0.39550632
0.08271265 0.21114242 0.56230065
0.08436739 0.52973920 0.30954454
0.91652290 0.46516149 0.47818839
0.91652290 0.27478311 0.39485506
0.08318957 0.46516149 0.56152173
0.08318957 0.27478311 0.31152173
0.91652290 0.33824257 0.81152173
0.91652290 0.40170203 0.72818839
0.08318957 0.33824257 0.89485506
0.08318957 0.40170203 0.64485506
0.91965069 0.59365203 0.81083446
0.91334993 0.14616097 0.72876984
0.08505951 0.59325674 0.89686024
0.07997413 0.14621147 0.64409972
0.91635235 0.21110906 0.81062980
0.91758554 0.52873250 0.72892009
0.08298801 0.21111925 0.89569909
0.08523768 0.52845235 0.64500231
0.91652290 0.46516149 0.81152173
0.91652290 0.27478311 0.72818839
0.08318957 0.46516149 0.89485506
0.08318957 0.27478311 0.64485506
0.24985623 0.33824257 0.14485506
0.24985623 0.40170203 0.06152173
0.41652290 0.33824257 0.22818839
0.41652290 0.40170203 0.97818839
0.25185188 0.59331649 0.14211451
0.24682265 0.14613987 0.06210115
0.41761018 0.59371731 0.22731783
0.41349015 0.14612736 0.97743192
0.24922416 0.21111612 0.14389912
0.24987508 0.52837315 0.06164721
0.41589238 0.21112993 0.22895800
0.41728049 0.52828523 0.97812237
0.24985623 0.46516149 0.14485506
0.24985623 0.27478311 0.06152173
0.41652290 0.46516149 0.22818839
0.41652290 0.27478311 0.97818839
0.24985623 0.33824257 0.47818839
0.24985623 0.40170203 0.39485506
0.41652290 0.33824257 0.56152173
0.41652290 0.40170203 0.31152173
0.25766323 0.59289671 0.48017605
0.24668278 0.14617007 0.39542048
0.42479263 0.59529628 0.56116940
0.41336297 0.14615270 0.31076326
0.24935865 0.21113802 0.47725376
0.25091062 0.52961673 0.39472721
0.41608107 0.21117039 0.56223174
0.41760489 0.52896706 0.30975992
0.24985623 0.46516149 0.47818839
0.24985623 0.27478311 0.39485506
0.41652290 0.46516149 0.56152173
0.41652290 0.27478311 0.31152173
0.24985623 0.33824257 0.81152173
0.24985623 0.40170203 0.72818839
0.41652290 0.33824257 0.89485506
0.41652290 0.40170203 0.64485506
0.25230849 0.59418421 0.81399679
0.24667940 0.14616776 0.72876787
0.41904282 0.59310994 0.89748319
0.41331757 0.14624877 0.64410452
0.24967757 0.21111013 0.81064849
0.25185225 0.52960634 0.73016543
0.41631682 0.21111635 0.89570408
0.41893592 0.53015473 0.64515041
0.24985623 0.46516149 0.81152173
0.24985623 0.27478311 0.72818839
0.41652290 0.46516149 0.89485506
0.41652290 0.27478311 0.64485506
0.58318957 0.33824257 0.14485506
0.58318957 0.40170203 0.06152173
0.74985623 0.33824257 0.22818839
0.74985623 0.40170203 0.97818839
0.58620418 0.59395024 0.14454708
0.58015143 0.14617161 0.06210895
0.75403351 0.59369690 0.22816489
0.74682230 0.14615007 0.97743446
0.58255723 0.21113437 0.14393781
0.58370554 0.52884534 0.06279922
0.74925598 0.21113254 0.22897164
0.74931835 0.52889464 0.97660001
0.58318957 0.46516149 0.14485506
0.58318957 0.27478311 0.06152173
0.74985623 0.46516149 0.22818839
0.74985623 0.27478311 0.97818839
0.58318957 0.33824257 0.47818839
0.58318957 0.40170203 0.39485506
0.74985623 0.33824257 0.56152173
0.74985623 0.40170203 0.31152173
0.58920628 0.59215551 0.47451033
0.58001905 0.14616684 0.39542805
0.75457091 0.59303556 0.56070197
0.74671213 0.14616268 0.31077975
0.58273844 0.21113017 0.47720175
0.58561777 0.52780383 0.39320656
0.74940537 0.21116415 0.56226509
0.75249269 0.52872959 0.30972550
0.58318957 0.46516149 0.47818839
0.58318957 0.27478311 0.39485506
0.74985623 0.46516149 0.56152173
0.74985623 0.27478311 0.31152173
0.58318957 0.33824257 0.81152173
0.58318957 0.40170203 0.72818839
0.74985623 0.33824257 0.89485506
0.74985623 0.40170203 0.64485506
0.58375434 0.59341590 0.81147171
0.58004051 0.14616347 0.72876134
0.75190493 0.59395701 0.89450308
0.74665361 0.14624645 0.64408150
0.58297839 0.21110725 0.81062863
0.58492381 0.52868856 0.72947807
0.74965348 0.21112964 0.89567478
0.75115362 0.52865496 0.64379768
0.58318957 0.46516149 0.81152173
0.58318957 0.27478311 0.72818839
0.74985623 0.46516149 0.89485506
0.74985623 0.27478311 0.64485506
0.72366658 0.77496848 0.55506247
0.60931547 0.78099427 0.37942520
0.45363602 0.74939314 0.53544127
0.92406137 0.63618037 0.07673333
0.90681933 0.10341838 0.12797218
0.09220180 0.63959017 0.28232954
0.07340216 0.10335968 0.91163365
0.93227788 0.63656143 0.41262269
0.90679037 0.10340401 0.46133722
0.09644810 0.63560929 0.62870887
0.07349328 0.10338492 0.24491035
0.92707784 0.63628238 0.74447600
0.90672448 0.10334156 0.79446155
0.09110876 0.63621761 0.96218677
0.07341354 0.10345411 0.57825767
0.25968893 0.63621073 0.07652052
0.24013850 0.10340916 0.12798195
0.42086800 0.63663914 0.29301033
0.40676878 0.10335680 0.91163796
0.26674474 0.63831531 0.41978579
0.24012321 0.10344453 0.46134786
0.42174247 0.64462269 0.60686078
0.40683604 0.10341356 0.24488301
0.25963580 0.63907787 0.75671352
0.24011439 0.10334273 0.79445180
0.42756924 0.63597212 0.96299506
0.40676012 0.10351224 0.57820266
0.59311442 0.63652317 0.07833638
0.57350935 0.10344401 0.12800511
0.76402612 0.63635187 0.29373052
0.74006031 0.10337947 0.91164273
0.59309778 0.63556924 0.40942446
0.57346596 0.10342910 0.46133889
0.75725385 0.63523494 0.62820444
0.74020646 0.10343890 0.24485480
0.58699745 0.63620444 0.74478907
0.57342837 0.10332415 0.79440981
0.75835941 0.63679677 0.96014024
0.74005435 0.10351292 0.57818094
0.59501971 0.83364534 0.35342884
0.41518306 0.78609188 0.60356421
0.70727970 0.82455578 0.59262109
0.33277978 0.71204508 0.52979763
0.63739113 0.74964955 0.29943780
0.84728887 0.75872684 0.59596535
0.85899875 0.63850607 0.03671074
0.97215547 0.10113654 0.16776795
0.04365892 0.64098710 0.33188665
0.13867485 0.10104113 0.87181478
0.86960016 0.63861621 0.37088672
0.97206690 0.10117286 0.50121693
0.03267327 0.63792136 0.66972110
0.13879759 0.10114910 0.20506426
0.86169096 0.63834706 0.70473683
0.97198028 0.10106318 0.83431012
0.02574974 0.63854653 0.00214185
0.13871460 0.10121806 0.53841358
0.19384624 0.63875604 0.03702987
0.30547135 0.10112836 0.16778074
0.35248270 0.63938518 0.32978707
0.47203404 0.10104140 0.87181293
0.28028527 0.66606366 0.44934122
0.30540699 0.10123954 0.50123154
0.37252317 0.66769169 0.58376239
0.47213967 0.10119638 0.20502933
0.20868574 0.64005965 0.70837009
0.30535622 0.10107913 0.83431687
0.36150232 0.63853071 0.00243293
0.47207527 0.10128524 0.53835567
0.52782145 0.63836358 0.03813015
0.63884191 0.10119518 0.16781794
0.69830015 0.63973018 0.33268081
0.80532937 0.10106070 0.87181500
0.52684478 0.63756348 0.37043485
0.63873943 0.10125501 0.50124679
0.69046210 0.63688441 0.66673208
0.80551523 0.10123482 0.20499889
0.51771582 0.64129658 0.71104144
0.63865979 0.10105571 0.83427987
0.69348811 0.63888918 0.00035151
0.80539705 0.10126284 0.53836547
0.79818871 0.76600512 0.71859657
0.92307319 0.73385803 0.69873436
0.97727335 0.80588800 0.75919877
0.90427262 0.83417988 0.67865734
0.02990511 0.80243400 0.65700609
0.33506759 0.84238344 0.56237365
0.23981389 0.80033454 0.59570054
0.24972894 0.85934768 0.70021576
0.40286559 0.85181820 0.70713627
0.30659125 0.80930008 0.74007228
0.29413122 0.79602091 0.44703834
0.40278632 0.83482987 0.42871885
0.26029978 0.82982167 0.31487552
0.29727238 0.77374644 0.29897886
0.40072943 0.81602018 0.28084915
0.52002955 0.72017771 0.22199636
0.52200002 0.77857768 0.21719570
0.61849763 0.74467898 0.09524546
0.72038252 0.71848187 0.16053943
0.71790629 0.77689809 0.15324913
0.17119142 0.69397149 0.58104829
0.21247293 0.74882475 0.60147881
0.04566523 0.74336090 0.50806277
0.12958753 0.71289405 0.43608705
0.16416725 0.76938887 0.45816477
0.76905064 0.84870572 0.33617986
0.68383359 0.84610016 0.24522816
0.72810282 0.92374264 0.27932651
0.66563197 0.91674407 0.37844931
0.57710996 0.91385733 0.28882216
0.61035691 0.85781625 0.50367817
0.55634746 0.85983995 0.60574194
0.72836512 0.90462713 0.64842992
0.64718655 0.93054815 0.56848934
0.78073394 0.90309204 0.54592116
0.77442523 0.73982849 0.42937252
0.80763496 0.79620678 0.42253180
0.43889105 0.73669144 0.39397579
0.63451509 0.70443633 0.56131309
0.59125085 0.73493704 0.64905818
0.74114735 0.77289649 0.44293845
0.46428786 0.76730477 0.42569109
0.60002072 0.73619010 0.58189055
0.87667439 0.76387081 0.68064923
0.95147322 0.80412443 0.69461906
0.32245712 0.81673395 0.60897486
0.32013484 0.83543752 0.69442314
0.37039884 0.80259233 0.40917528
0.33005765 0.80555004 0.32090217
0.57715348 0.74917016 0.22320971
0.66381227 0.74722714 0.15392739
0.21131657 0.72348091 0.55415407
0.13400743 0.73808755 0.48399756
0.68370493 0.85673046 0.30974719
0.66227955 0.90579233 0.31450235
0.63581236 0.86032070 0.56866319
0.70226610 0.90240879 0.58388394
position of ions in cartesian coordinates (Angst):
10.63238969 10.30547991 2.37649356
10.63238969 12.23894497 1.00932612
0.96506473 10.30547991 3.74366101
0.96506473 12.23894497 16.04816851
10.65703604 18.07306121 2.33204952
10.59731250 4.45317932 1.01884472
0.98888069 18.11396078 3.70456253
0.92995413 4.45221075 16.03566286
10.62508966 6.43250439 2.36116690
10.62024065 16.09805951 1.00984766
0.95813604 6.43234992 3.75629282
0.95557123 16.09913655 16.04006771
10.63238969 14.17241003 2.37649356
10.63238969 8.37201486 1.00932612
0.96506473 14.17241003 3.74366101
0.96506473 8.37201486 16.04816851
10.63238969 10.30547991 7.84516351
10.63238969 12.23894497 6.47799606
0.96506473 10.30547991 9.21233112
0.96506473 12.23894497 5.11082862
10.70911175 18.09190336 7.83629442
10.59577725 4.45291639 6.48778372
1.03149921 18.06360891 9.23712093
0.92827445 4.45244292 5.09845406
10.62708686 6.43253486 7.82936977
10.65612340 16.11464979 6.48868064
0.95953208 6.43302813 9.22511009
0.97872837 16.13994562 5.07839082
10.63238969 14.17241003 7.84516351
10.63238969 8.37201486 6.47799606
0.96506473 14.17241003 9.21233112
0.96506473 8.37201486 5.11082862
10.63238969 10.30547991 13.31383362
10.63238969 12.23894497 11.94666601
0.96506473 10.30547991 14.68100106
0.96506473 12.23894497 10.57949856
10.66867453 18.08722383 13.30255826
10.59558073 4.45319151 11.95620528
0.98675751 18.07518024 14.71389807
0.92776309 4.45473013 10.56710645
10.63041118 6.43201173 13.29920061
10.64471716 16.10927376 11.95867029
0.96272648 6.43232220 14.69484823
0.98882443 16.10073823 10.58191435
10.63238969 14.17241003 13.31383362
10.63238969 8.37201486 11.94666601
0.96506473 14.17241003 14.68100106
0.96506473 8.37201486 10.57949856
2.89852965 10.30547991 2.37649356
2.89852965 12.23894497 1.00932612
4.83199469 10.30547991 3.74366101
4.83199469 12.23894497 16.04816851
2.92168077 18.07700069 2.33153207
2.86333773 4.45254864 1.01883209
4.84460800 18.08921276 3.72937859
4.79681240 4.45216749 16.03575785
2.89119714 6.43222683 2.36081040
2.89874833 16.09832519 1.01138474
4.82468016 6.43264759 3.75628724
4.84078334 16.09564647 16.04708538
2.89852965 14.17241003 2.37649356
2.89852965 8.37201486 1.00932612
4.83199469 14.17241003 3.74366101
4.83199469 8.37201486 16.04816851
2.89852965 10.30547991 7.84516351
2.89852965 12.23894497 6.47799606
4.83199469 10.30547991 9.21233112
4.83199469 12.23894497 5.11082862
2.98909702 18.06421095 7.87777308
2.86171513 4.45346877 6.48727235
4.92793009 18.13732038 9.20655079
4.79533701 4.45293954 5.09838515
2.89275733 6.43289407 7.82982996
2.91076141 16.13621424 6.47589855
4.82686912 6.43388031 9.22397955
4.84454663 16.11642027 5.08192435
2.89852965 14.17241003 7.84516351
2.89852965 8.37201486 6.47799606
4.83199469 14.17241003 9.21233112
4.83199469 8.37201486 5.11082862
2.89852965 10.30547991 13.31383362
2.89852965 12.23894497 11.94666601
4.83199469 10.30547991 14.68100106
4.83199469 12.23894497 10.57949856
2.92697781 18.10343814 13.35443948
2.86167592 4.45339838 11.95617296
4.86122776 18.07070758 14.72411819
4.79481033 4.45586657 10.56718520
2.89645706 6.43204433 13.29950723
2.92168506 16.13589768 11.97910135
4.82960400 6.43223384 14.69493009
4.85998763 16.15260587 10.58434408
2.89852965 14.17241003 13.31383362
2.89852965 8.37201486 11.94666601
4.83199469 14.17241003 14.68100106
4.83199469 8.37201486 10.57949856
6.76545973 10.30547991 2.37649356
6.76545973 12.23894497 1.00932612
8.69892465 10.30547991 3.74366101
8.69892465 12.23894497 16.04816851
6.80043159 18.09630961 2.37144084
6.73021491 4.45351569 1.01896005
8.74738440 18.08859091 3.74327547
8.66372867 4.45285941 16.03579953
6.75812409 6.43278287 2.36144515
6.77144539 16.11271174 1.03028463
8.69196128 6.43272711 3.75651102
8.69268482 16.11421380 16.02210953
6.76545973 14.17241003 2.37649356
6.76545973 8.37201486 1.00932612
8.69892465 14.17241003 3.74366101
8.69892465 8.37201486 16.04816851
6.76545973 10.30547991 7.84516351
6.76545973 12.23894497 6.47799606
8.69892465 10.30547991 9.21233112
8.69892465 12.23894497 5.11082862
6.83525832 18.04162828 7.78482122
6.72867920 4.45337035 6.48739654
8.75361867 18.06844139 9.19888213
8.66245061 4.45324361 5.09865569
6.76022627 6.43265490 7.82897668
6.79362877 16.08097931 6.45095076
8.69369432 6.43369020 9.22452669
8.72950967 16.10918510 5.08135965
6.76545973 14.17241003 7.84516351
6.76545973 8.37201486 6.47799606
8.69892465 14.17241003 9.21233112
8.69892465 8.37201486 5.11082862
6.76545973 10.30547991 13.31383362
6.76545973 12.23894497 11.94666601
8.69892465 10.30547991 14.68100106
8.69892465 12.23894497 10.57949856
6.77201151 18.08002948 13.31301299
6.72892815 4.45326768 11.95606583
8.72269119 18.09651587 14.67522648
8.66177173 4.45579589 10.56680753
6.76300988 6.43195658 13.29918141
6.78557829 16.10793501 11.96782451
8.69657259 6.43263876 14.69444940
8.71397540 16.10691130 10.56215118
6.76545973 14.17241003 13.31383362
6.76545973 8.37201486 11.94666601
8.69892465 14.17241003 14.68100106
8.69892465 8.37201486 10.57949856
8.39510402 23.61152266 9.10636043
7.06854081 23.79511474 6.22485363
5.26253620 22.83230036 8.78445483
10.71984190 19.38296538 1.25888778
10.51982062 3.15092224 2.09951286
1.06961372 19.48685421 4.63190126
0.85152304 3.14913379 14.95627078
10.81515991 19.39457541 6.76949198
10.51948466 3.15048442 7.56870304
1.11887415 19.36556588 10.31460401
0.85258011 3.14990279 4.01800165
10.75483534 19.38607339 12.21388070
10.51872028 3.14858171 13.03394413
1.05693359 19.38410000 15.78564577
0.85165506 3.15201086 9.48690112
3.01259674 19.38389038 1.25539642
2.78579631 3.15064133 2.09967315
4.88240129 19.39694306 4.80713040
4.71883920 3.14904604 14.95634149
3.09444971 19.44801214 6.88700987
2.78561893 3.15171898 7.56887760
4.89254583 19.64018362 9.95616403
4.71961946 3.15077539 4.01755311
3.01198039 19.47124560 12.41464958
2.78551661 3.14861736 13.03378418
4.96014096 19.37662048 15.79890658
4.71873873 3.15378194 9.48599862
6.88059583 19.39340972 1.28518743
6.65316153 3.15170313 2.10005311
8.86330657 19.38819060 4.81894585
8.58528424 3.14973675 14.95641974
6.88040280 19.36434564 6.71702179
6.65265817 3.15124886 7.56873044
8.78474289 19.35416029 10.30632832
8.58697970 3.15154744 4.01709030
6.80963415 19.38369874 12.21901693
6.65222210 3.14805127 13.03309529
8.79756826 19.40174569 15.75207038
8.58521510 3.15380266 9.48564228
6.90269870 25.39927280 5.79835708
4.81645149 23.95042729 9.90208046
8.20500327 25.12233463 9.72254753
3.86050834 21.69439012 8.69186522
7.39424065 22.84011259 4.91257954
9.82922025 23.11667692 9.77741349
9.96506411 19.45382416 0.60227677
11.27777145 3.08139978 2.75240267
0.50647796 19.52941549 5.44493570
1.60873781 3.07849286 14.30300200
10.08804884 19.45717987 6.08477124
11.27674397 3.08250637 8.22296997
0.37903574 19.43600938 10.98745106
1.61016169 3.08178246 3.36428630
9.99629587 19.44897949 11.56191948
11.27573911 3.07916467 13.68770017
0.29871733 19.45505688 0.03513921
1.60919894 3.08388351 8.83321858
2.24876952 19.46144018 0.60751242
3.54370898 3.08115056 2.75261250
4.08907778 19.48060864 5.41048997
5.47596777 3.07850108 14.30297165
3.25153056 20.29344110 7.37189655
3.54296236 3.08453796 8.22320966
4.32156307 20.34304346 9.57721161
5.47719316 3.08322297 3.36371324
2.42091945 19.50115820 11.62152678
3.54237338 3.07965063 13.68781091
4.19371250 19.45457488 0.03991467
5.47644607 3.08593033 8.83226851
6.12314580 19.44948281 0.62556362
7.41107084 3.08318641 2.75322280
8.10083340 19.49112000 5.45796470
9.34245690 3.07908911 14.30300561
6.11181566 19.42510559 6.07735785
7.40988199 3.08500929 8.22345985
8.00990583 19.40441588 10.93841317
9.34461303 3.08439415 3.36321384
6.00591251 19.53884464 11.66535298
7.40895811 3.07893708 13.68720389
8.04500993 19.46549665 0.00576688
9.34324204 3.08524786 8.83242928
9.25961961 23.33842951 11.78930251
10.70837823 22.35898098 11.46344290
11.33714291 24.55356994 12.45542261
10.49027677 25.41555901 11.13405911
0.34692290 24.44833443 10.77884848
3.88704875 25.66550278 9.22630773
2.78203058 24.38436867 9.77306902
2.89705299 26.18236450 11.48774676
4.67355911 25.95295841 11.60128472
3.55670071 24.65752823 12.14163323
3.41215452 24.25294220 7.33411548
4.67263951 25.43536273 7.03356574
3.01968308 25.28277429 5.16585093
3.44859445 23.57428988 4.90505017
4.64877796 24.86227436 4.60761396
6.03275360 21.94217282 3.64207450
6.05561261 23.72148675 3.56331483
7.17506112 22.68867065 1.56259797
8.35700633 21.89050444 2.63381149
8.32828011 23.67031347 2.51420676
1.98595571 21.14372905 9.53268406
2.46485384 22.81498281 9.86786737
0.52975274 22.64851176 8.33528289
1.50331772 21.72025631 7.15444850
1.90446979 23.44152466 7.51665580
8.92159497 25.85812824 5.51537014
7.93300987 25.77874277 4.02321565
8.44656791 28.14433211 4.58263352
7.72185670 27.93110164 6.20884316
6.69493145 27.84314925 4.73841925
7.08062234 26.13570532 8.26334909
6.45407005 26.19736284 9.93780833
8.44961080 27.56192610 10.63814775
7.50787526 28.35168048 9.32664180
9.05713048 27.51515541 8.95638801
8.98394446 22.54088728 7.04428986
9.36920357 24.25860524 6.93206094
5.09148290 22.44530852 6.46357075
7.36087631 21.46256886 9.20890817
6.85897695 22.39185595 10.64845499
8.59789477 23.54839385 7.26685264
5.38610596 23.37802689 6.98389228
6.96071437 22.43003383 9.54650218
10.17011550 23.27340196 11.16673807
11.03784102 24.49983798 11.39592724
3.74075733 24.88402130 9.99084764
3.71381705 25.45387644 11.39271298
4.29691916 24.45315838 6.71293374
3.82892949 24.54327306 5.26472421
6.69543632 22.82550667 3.66198073
7.70074674 22.76630728 2.52533430
2.45143915 22.04281379 9.09145721
1.55459205 22.48784481 7.94046881
7.93151731 26.10262377 5.08171550
7.68296598 27.59742709 5.15972870
7.37592567 26.21201020 9.32949398
8.14684155 27.49433834 9.57920576
--------------------------------------------------------------------------------------------------------
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 1020878. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 24934. 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 1340
Maximum index for augmentation-charges 1368 (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) : 0.4706535E+04 (-0.3418400E+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 = 26892.85636560
-Hartree energ DENC = -61536.68453472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.94529003
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = -0.00272105
eigenvalues EBANDS = -573.80131930
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4706.53534300 eV
energy without entropy = 4706.53806405 energy(sigma->0) = 4706.53625002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3216
total energy-change (2. order) :-0.5606826E+04 (-0.5350427E+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 = 26892.85636560
-Hartree energ DENC = -61536.68453472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.94529003
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = 0.01419726
eigenvalues EBANDS = -6180.64385613
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -900.29027552 eV
energy without entropy = -900.30447279 energy(sigma->0) = -900.29500794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2964
total energy-change (2. order) :-0.7217640E+03 (-0.7137194E+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 = 26892.85636560
-Hartree energ DENC = -61536.68453472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.94529003
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = 0.01300824
eigenvalues EBANDS = -6902.40662779
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1622.05423620 eV
energy without entropy = -1622.06724445 energy(sigma->0) = -1622.05857228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3261
total energy-change (2. order) :-0.3247862E+02 (-0.3234984E+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 = 26892.85636560
-Hartree energ DENC = -61536.68453472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.94529003
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = 0.01302265
eigenvalues EBANDS = -6934.88525809
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1654.53285210 eV
energy without entropy = -1654.54587475 energy(sigma->0) = -1654.53719298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3414
total energy-change (2. order) :-0.1127910E+01 (-0.1127231E+01)
number of electron 984.0000371 magnetization
augmentation part 2.5375471 magnetization
Broyden mixing:
rms(total) = 0.70663E+01 rms(broyden)= 0.70615E+01
rms(prec ) = 0.72718E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26892.85636560
-Hartree energ DENC = -61536.68453472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.94529003
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = 0.01302586
eigenvalues EBANDS = -6936.01317166
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1655.66076245 eV
energy without entropy = -1655.67378832 energy(sigma->0) = -1655.66510441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3306
total energy-change (2. order) : 0.9403411E+02 (-0.3276669E+02)
number of electron 984.0000254 magnetization
augmentation part -1.7268053 magnetization
Broyden mixing:
rms(total) = 0.41945E+01 rms(broyden)= 0.41934E+01
rms(prec ) = 0.42436E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1739
1.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26892.85636560
-Hartree energ DENC = -62605.27078700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.31551261
PAW double counting = 50914.72259043 -48435.46525643
entropy T*S EENTRO = 0.01368463
eigenvalues EBANDS = -5827.70737849
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1561.62665618 eV
energy without entropy = -1561.64034081 energy(sigma->0) = -1561.63121773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2784
total energy-change (2. order) : 0.3471731E+01 (-0.6736066E+01)
number of electron 984.0000231 magnetization
augmentation part -3.5825759 magnetization
Broyden mixing:
rms(total) = 0.18348E+01 rms(broyden)= 0.18343E+01
rms(prec ) = 0.18703E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
1.2767 1.2767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26892.85636560
-Hartree energ DENC = -62947.76895777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 305.67849836
PAW double counting = 78013.05579622 -75538.31930786
entropy T*S EENTRO = 0.01277610
eigenvalues EBANDS = -5504.57870859
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.15492548 eV
energy without entropy = -1558.16770157 energy(sigma->0) = -1558.15918418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3459
total energy-change (2. order) : 0.2383465E+01 (-0.1072598E+01)
number of electron 984.0000255 magnetization
augmentation part -2.8202126 magnetization
Broyden mixing:
rms(total) = 0.75719E+00 rms(broyden)= 0.75703E+00
rms(prec ) = 0.77873E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4859
2.3011 1.0784 1.0784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26892.85636560
-Hartree energ DENC = -63008.88422608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.93892133
PAW double counting = 87886.33780816 -85411.57769417
entropy T*S EENTRO = 0.01273120
eigenvalues EBANDS = -5448.36397921
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.77146070 eV
energy without entropy = -1555.78419190 energy(sigma->0) = -1555.77570444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2955
total energy-change (2. order) : 0.5514243E+00 (-0.3468651E+00)
number of electron 984.0000253 magnetization
augmentation part -2.6769737 magnetization
Broyden mixing:
rms(total) = 0.19491E+00 rms(broyden)= 0.19480E+00
rms(prec ) = 0.20610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4274
2.4550 1.1068 1.1068 1.0409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26892.85636560
-Hartree energ DENC = -63205.33207327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.40843327
PAW double counting = 95827.09473826 -93354.46301536
entropy T*S EENTRO = 0.01304044
eigenvalues EBANDS = -5264.70613781
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.22003640 eV
energy without entropy = -1555.23307684 energy(sigma->0) = -1555.22438321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2964
total energy-change (2. order) :-0.1267210E-01 (-0.8927342E-01)
number of electron 984.0000248 magnetization
augmentation part -2.9010192 magnetization
Broyden mixing:
rms(total) = 0.13200E+00 rms(broyden)= 0.13191E+00
rms(prec ) = 0.14056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4504
2.2252 1.8894 1.0313 1.0531 1.0531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26892.85636560
-Hartree energ DENC = -63254.91036998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.96328565
PAW double counting = 97013.11937840 -94540.48062799
entropy T*S EENTRO = 0.01296235
eigenvalues EBANDS = -5217.70231500
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.23270850 eV
energy without entropy = -1555.24567085 energy(sigma->0) = -1555.23702928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3045
total energy-change (2. order) : 0.1311850E-01 (-0.1860546E-01)
number of electron 984.0000249 magnetization
augmentation part -2.8445207 magnetization
Broyden mixing:
rms(total) = 0.50571E-01 rms(broyden)= 0.50528E-01
rms(prec ) = 0.59955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4009
2.4467 1.4643 1.4643 0.9270 1.0515 1.0515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26892.85636560
-Hartree energ DENC = -63258.95540457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.10891389
PAW double counting = 96148.95181666 -93675.63275214
entropy T*S EENTRO = 0.01294008
eigenvalues EBANDS = -5213.47008198
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.21959000 eV
energy without entropy = -1555.23253008 energy(sigma->0) = -1555.22390336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3054
total energy-change (2. order) : 0.3554787E-02 (-0.5229685E-02)
number of electron 984.0000250 magnetization
augmentation part -2.8097903 magnetization
Broyden mixing:
rms(total) = 0.37426E-01 rms(broyden)= 0.37414E-01
rms(prec ) = 0.45334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4921
2.5089 2.5089 1.3226 1.0441 1.0441 1.0080 1.0080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26892.85636560
-Hartree energ DENC = -63278.81216073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.83329898
PAW double counting = 96225.79696670 -93752.47780506
entropy T*S EENTRO = 0.01294686
eigenvalues EBANDS = -5194.33426003
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.21603521 eV
energy without entropy = -1555.22898207 energy(sigma->0) = -1555.22035083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3090
total energy-change (2. order) : 0.8441782E-04 (-0.3254377E-02)
number of electron 984.0000249 magnetization
augmentation part -2.8293030 magnetization
Broyden mixing:
rms(total) = 0.20140E-01 rms(broyden)= 0.20120E-01
rms(prec ) = 0.25902E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4210
2.6092 2.4627 1.4016 0.9520 1.0098 1.0098 0.9613 0.9613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26892.85636560
-Hartree energ DENC = -63305.00793165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.35353458
PAW double counting = 96139.67915001 -93666.24831084
entropy T*S EENTRO = 0.01294372
eigenvalues EBANDS = -5168.77031468
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.21595079 eV
energy without entropy = -1555.22889451 energy(sigma->0) = -1555.22026537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3225
total energy-change (2. order) :-0.1491962E-02 (-0.6998944E-03)
number of electron 984.0000250 magnetization
augmentation part -2.8300712 magnetization
Broyden mixing:
rms(total) = 0.17402E-01 rms(broyden)= 0.17398E-01
rms(prec ) = 0.22271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3919
2.8076 2.4265 1.4474 1.0205 1.0205 1.0742 1.0742 0.9784 0.6782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26892.85636560
-Hartree energ DENC = -63310.57720543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.43978535
PAW double counting = 96127.21447997 -93653.78433744
entropy T*S EENTRO = 0.01295014
eigenvalues EBANDS = -5163.28809341
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.21744276 eV
energy without entropy = -1555.23039289 energy(sigma->0) = -1555.22175947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3108
total energy-change (2. order) :-0.2866556E-02 (-0.5853199E-03)
number of electron 984.0000250 magnetization
augmentation part -2.8250151 magnetization
Broyden mixing:
rms(total) = 0.10160E-01 rms(broyden)= 0.10146E-01
rms(prec ) = 0.14817E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4332
3.2356 2.4787 1.4336 1.4336 0.9614 0.9614 1.0642 1.0642 0.8496 0.8496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26892.85636560
-Hartree energ DENC = -63317.63966939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.50168479
PAW double counting = 96082.46932530 -93609.02866555
entropy T*S EENTRO = 0.01295525
eigenvalues EBANDS = -5156.30091777
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.22030931 eV
energy without entropy = -1555.23326456 energy(sigma->0) = -1555.22462773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3063
total energy-change (2. order) :-0.5624018E-02 (-0.2415491E-03)
number of electron 984.0000250 magnetization
augmentation part -2.8276456 magnetization
Broyden mixing:
rms(total) = 0.10043E-01 rms(broyden)= 0.10040E-01
rms(prec ) = 0.12250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5126
3.8727 2.5016 2.0502 1.5725 0.9524 0.9524 1.0363 1.0363 0.8672 0.8987
0.8987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26892.85636560
-Hartree energ DENC = -63329.45437631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.64864763
PAW double counting = 96081.01374820 -93607.59254774
entropy T*S EENTRO = 0.01295604
eigenvalues EBANDS = -5144.61933922
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.22593333 eV
energy without entropy = -1555.23888937 energy(sigma->0) = -1555.23025201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3090
total energy-change (2. order) :-0.5552403E-02 (-0.2200078E-03)
number of electron 984.0000250 magnetization
augmentation part -2.8315653 magnetization
Broyden mixing:
rms(total) = 0.71560E-02 rms(broyden)= 0.71530E-02
rms(prec ) = 0.81407E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5795
4.5771 2.5940 2.0111 1.7466 0.9680 0.9680 1.0521 1.0521 1.1361 1.1361
0.8962 0.8172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26892.85636560
-Hartree energ DENC = -63338.37683405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.72703629
PAW double counting = 96106.68379821 -93633.28359180
entropy T*S EENTRO = 0.01296032
eigenvalues EBANDS = -5135.75983278
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.23148573 eV
energy without entropy = -1555.24444605 energy(sigma->0) = -1555.23580584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3117
total energy-change (2. order) :-0.3805919E-02 (-0.3746519E-03)
number of electron 984.0000250 magnetization
augmentation part -2.8315785 magnetization
Broyden mixing:
rms(total) = 0.95709E-02 rms(broyden)= 0.95614E-02
rms(prec ) = 0.10071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5472
4.5791 2.7041 2.3024 1.5206 0.9666 0.9666 1.0605 1.0605 1.1393 1.1393
0.9604 0.9604 0.7532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26892.85636560
-Hartree energ DENC = -63342.55084079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.72177413
PAW double counting = 96112.76284753 -93639.36125428
entropy T*S EENTRO = 0.01296244
eigenvalues EBANDS = -5131.58575875
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.23529165 eV
energy without entropy = -1555.24825409 energy(sigma->0) = -1555.23961246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3261
total energy-change (2. order) :-0.7769365E-03 (-0.6006505E-04)
number of electron 984.0000250 magnetization
augmentation part -2.8301014 magnetization
Broyden mixing:
rms(total) = 0.73834E-02 rms(broyden)= 0.73826E-02
rms(prec ) = 0.77824E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5701
5.4014 2.8390 2.3414 1.0281 1.0281 1.4170 1.4170 0.9506 0.9506 1.0027
1.0027 0.8532 0.8532 0.8965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26892.85636560
-Hartree energ DENC = -63343.11324607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.70521436
PAW double counting = 96103.61341349 -93630.21208160
entropy T*S EENTRO = 0.01296253
eigenvalues EBANDS = -5131.00730938
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.23606859 eV
energy without entropy = -1555.24903112 energy(sigma->0) = -1555.24038943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3009
total energy-change (2. order) :-0.7172731E-03 (-0.5874649E-04)
number of electron 984.0000250 magnetization
augmentation part -2.8283278 magnetization
Broyden mixing:
rms(total) = 0.27183E-02 rms(broyden)= 0.27128E-02
rms(prec ) = 0.30626E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5989
5.9258 2.9995 2.4013 1.6047 1.6047 0.9848 0.9848 0.9412 0.9412 1.0548
1.0548 0.9811 0.8807 0.8807 0.7438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26892.85636560
-Hartree energ DENC = -63344.11151794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.69489434
PAW double counting = 96096.41858496 -93623.01376355
entropy T*S EENTRO = 0.01296334
eigenvalues EBANDS = -5130.00292508
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.23678586 eV
energy without entropy = -1555.24974920 energy(sigma->0) = -1555.24110697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3216
total energy-change (2. order) :-0.8214425E-03 (-0.1298848E-04)
number of electron 984.0000250 magnetization
augmentation part -2.8277751 magnetization
Broyden mixing:
rms(total) = 0.16728E-02 rms(broyden)= 0.16716E-02
rms(prec ) = 0.19432E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6476
6.6670 3.1204 2.4615 1.9898 1.6108 1.0541 1.0541 0.9631 0.9631 1.0201
1.0201 0.9188 0.9188 0.9524 0.8234 0.8234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26892.85636560
-Hartree energ DENC = -63344.83410763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.68765417
PAW double counting = 96096.70619887 -93623.29855699
entropy T*S EENTRO = 0.01296378
eigenvalues EBANDS = -5129.27673757
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.23760730 eV
energy without entropy = -1555.25057108 energy(sigma->0) = -1555.24192856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2775
total energy-change (2. order) :-0.5609816E-03 (-0.4511347E-05)
number of electron 984.0000250 magnetization
augmentation part -2.8283390 magnetization
Broyden mixing:
rms(total) = 0.12213E-02 rms(broyden)= 0.12207E-02
rms(prec ) = 0.14057E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6279
6.8889 3.1495 2.5058 2.0147 1.6617 1.0164 1.0164 1.0373 1.0373 0.8616
0.8616 1.0359 1.0359 0.9931 0.8950 0.8950 0.7677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26892.85636560
-Hartree energ DENC = -63345.57657412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.69133809
PAW double counting = 96101.57833353 -93628.16905818
entropy T*S EENTRO = 0.01296394
eigenvalues EBANDS = -5128.54014960
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.23816829 eV
energy without entropy = -1555.25113222 energy(sigma->0) = -1555.24248960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2487
total energy-change (2. order) :-0.2325637E-03 (-0.2068574E-05)
number of electron 984.0000250 magnetization
augmentation part -2.8289771 magnetization
Broyden mixing:
rms(total) = 0.90697E-03 rms(broyden)= 0.90660E-03
rms(prec ) = 0.10533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6239
6.9391 3.2209 2.5788 1.9267 1.9267 0.9939 0.9939 1.1430 1.1430 0.9312
0.9312 1.0240 1.0240 0.9634 0.9634 0.9456 0.7910 0.7910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26892.85636560
-Hartree energ DENC = -63345.85286692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.69488151
PAW double counting = 96103.63831637 -93630.22936007
entropy T*S EENTRO = 0.01296378
eigenvalues EBANDS = -5128.26731357
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.23840085 eV
energy without entropy = -1555.25136463 energy(sigma->0) = -1555.24272211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2469
total energy-change (2. order) :-0.1894313E-03 (-0.2546113E-05)
number of electron 984.0000250 magnetization
augmentation part -2.8293235 magnetization
Broyden mixing:
rms(total) = 0.78652E-03 rms(broyden)= 0.78585E-03
rms(prec ) = 0.88368E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6252
7.0828 3.2408 2.6660 2.2549 1.8886 1.4097 1.0202 1.0202 1.0333 1.0333
1.0322 1.0322 0.8802 0.8802 0.9222 0.9222 0.8778 0.8778 0.8038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26892.85636560
-Hartree energ DENC = -63346.01724685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.69540784
PAW double counting = 96103.13653320 -93629.72764581
entropy T*S EENTRO = 0.01296370
eigenvalues EBANDS = -5128.10358042
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.23859028 eV
energy without entropy = -1555.25155398 energy(sigma->0) = -1555.24291151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2073
total energy-change (2. order) :-0.1279987E-03 (-0.1162411E-05)
number of electron 984.0000250 magnetization
augmentation part -2.8292442 magnetization
Broyden mixing:
rms(total) = 0.81308E-03 rms(broyden)= 0.81297E-03
rms(prec ) = 0.87212E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6620
7.3941 3.8346 2.7649 2.3715 1.9172 1.6188 1.1058 1.1058 0.9498 0.9498
1.0114 1.0114 0.9164 0.9164 0.9719 0.9719 0.8659 0.8659 0.8816 0.8150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26892.85636560
-Hartree energ DENC = -63346.11757533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.69369859
PAW double counting = 96101.42349988 -93628.01423016
entropy T*S EENTRO = 0.01296380
eigenvalues EBANDS = -5128.00205312
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.23871828 eV
energy without entropy = -1555.25168208 energy(sigma->0) = -1555.24303955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1893
total energy-change (2. order) :-0.7796780E-04 (-0.7031841E-06)
number of electron 984.0000250 magnetization
augmentation part -2.8290982 magnetization
Broyden mixing:
rms(total) = 0.53974E-03 rms(broyden)= 0.53965E-03
rms(prec ) = 0.57726E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6703
7.4592 4.1372 2.8458 2.3893 2.0326 1.5698 1.0046 1.0046 1.1105 1.1105
1.0725 1.0725 0.8750 0.8750 1.0584 1.0584 0.9252 0.9252 0.9328 0.8089
0.8089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26892.85636560
-Hartree energ DENC = -63346.20712604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.69240011
PAW double counting = 96100.88031190 -93627.47091521
entropy T*S EENTRO = 0.01296394
eigenvalues EBANDS = -5127.91140902
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.23879625 eV
energy without entropy = -1555.25176019 energy(sigma->0) = -1555.24311756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1974
total energy-change (2. order) :-0.3804288E-04 (-0.1194721E-05)
number of electron 984.0000250 magnetization
augmentation part -2.8290684 magnetization
Broyden mixing:
rms(total) = 0.41153E-03 rms(broyden)= 0.41103E-03
rms(prec ) = 0.43651E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6694
7.5716 4.4441 2.8744 2.4838 2.0583 1.6149 1.0005 1.0005 1.0833 1.0833
1.2138 1.2138 0.9159 0.9159 1.0335 1.0335 0.9103 0.9103 0.9394 0.8357
0.8357 0.7547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26892.85636560
-Hartree energ DENC = -63346.27121780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.69325863
PAW double counting = 96101.20204732 -93627.79295091
entropy T*S EENTRO = 0.01296406
eigenvalues EBANDS = -5127.84791367
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.23883429 eV
energy without entropy = -1555.25179835 energy(sigma->0) = -1555.24315564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1506
total energy-change (2. order) :-0.1388869E-04 (-0.2904923E-06)
number of electron 984.0000250 magnetization
augmentation part -2.8290243 magnetization
Broyden mixing:
rms(total) = 0.31003E-03 rms(broyden)= 0.30999E-03
rms(prec ) = 0.32986E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6955
7.7537 5.0369 2.9595 2.4082 2.2653 1.5767 1.2485 1.2485 1.0197 1.0197
1.1119 1.1119 0.8822 0.8822 1.0512 1.0512 1.0861 0.9537 0.9537 0.9033
0.9033 0.7847 0.7847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26892.85636560
-Hartree energ DENC = -63346.29053518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.69270431
PAW double counting = 96100.78641534 -93627.37720945
entropy T*S EENTRO = 0.01296405
eigenvalues EBANDS = -5127.82816531
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.23884818 eV
energy without entropy = -1555.25181223 energy(sigma->0) = -1555.24316953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1686
total energy-change (2. order) :-0.1331959E-04 (-0.2654309E-06)
number of electron 984.0000250 magnetization
augmentation part -2.8289246 magnetization
Broyden mixing:
rms(total) = 0.16745E-03 rms(broyden)= 0.16723E-03
rms(prec ) = 0.18150E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6581
7.7747 5.1618 2.9412 2.4294 2.2289 1.5620 1.1676 1.1676 1.0495 1.0495
1.2481 1.0415 1.0415 0.8950 0.8950 1.0253 1.0253 1.0204 1.0204 0.8569
0.8569 0.8065 0.8065 0.7214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26892.85636560
-Hartree energ DENC = -63346.31675236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.69273579
PAW double counting = 96100.81559442 -93627.40638189
entropy T*S EENTRO = 0.01296405
eigenvalues EBANDS = -5127.80199958
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.23886150 eV
energy without entropy = -1555.25182555 energy(sigma->0) = -1555.24318285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.2741544E-05 (-0.6899645E-07)
number of electron 984.0000250 magnetization
augmentation part -2.8289246 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 26892.85636560
-Hartree energ DENC = -63346.32697078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.69309808
PAW double counting = 96101.07400684 -93627.66488773
entropy T*S EENTRO = 0.01296405
eigenvalues EBANDS = -5127.79205278
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.23886424 eV
energy without entropy = -1555.25182829 energy(sigma->0) = -1555.24318559
--------------------------------------------------------------------------------------------------------
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 -87.7072 2 -87.6855 3 -87.7139 4 -87.6902 5 -87.9258
6 -88.1043 7 -87.8221 8 -88.1037 9 -87.7044 10 -87.6003
11 -87.7069 12 -87.6021 13 -87.6747 14 -87.7252 15 -87.6967
16 -87.7257 17 -87.7119 18 -87.7024 19 -87.7133 20 -87.7106
21 -87.9903 22 -88.1082 23 -87.9971 24 -88.1079 25 -87.7065
26 -87.6406 27 -87.7063 28 -87.6381 29 -87.7026 30 -87.7268
31 -87.7001 32 -87.7291 33 -87.7117 34 -87.7026 35 -87.7079
36 -87.7022 37 -88.0485 38 -88.1049 39 -87.9442 40 -88.1045
41 -87.7045 42 -87.6519 43 -87.7038 44 -87.6306 45 -87.6886
46 -87.7273 47 -87.6789 48 -87.7278 49 -87.7087 50 -87.6904
51 -87.7132 52 -87.6916 53 -87.9555 54 -88.1036 55 -88.0339
56 -88.1039 57 -87.7041 58 -87.6055 59 -87.7063 60 -87.6095
61 -87.6774 62 -87.7248 63 -87.6906 64 -87.7257 65 -87.7264
66 -87.7244 67 -87.7286 68 -87.7077 69 -87.9823 70 -88.1094
71 -87.9027 72 -88.1073 73 -87.7100 74 -87.7095 75 -87.7107
76 -87.6519 77 -87.7490 78 -87.7331 79 -87.7737 80 -87.7288
81 -87.7146 82 -87.7100 83 -87.7088 84 -87.7330 85 -87.8346
86 -88.1057 87 -87.9760 88 -88.1074 89 -87.7053 90 -87.6323
91 -87.7039 92 -87.7052 93 -87.6930 94 -87.7292 95 -87.6808
96 -87.7359 97 -87.7107 98 -87.6979 99 -87.7096 100 -87.6953
101 -88.0375 102 -88.1039 103 -88.0051 104 -88.1040 105 -87.7048
106 -87.6509 107 -87.7056 108 -87.6563 109 -87.6903 110 -87.7263
111 -87.6685 112 -87.7276 113 -87.7108 114 -87.6974 115 -87.7099
116 -87.6971 117 -87.9556 118 -88.1077 119 -88.0230 120 -88.1071
121 -87.7061 122 -87.6282 123 -87.7053 124 -87.6273 125 -87.7064
126 -87.7262 127 -87.6970 128 -87.7266 129 -87.7131 130 -87.7025
131 -87.7121 132 -87.7007 133 -88.0795 134 -88.1057 135 -88.0622
136 -88.1042 137 -87.7055 138 -87.6292 139 -87.7049 140 -87.6528
141 -87.6763 142 -87.7290 143 -87.6807 144 -87.7264 145 -87.2821
146 -87.2867 147 -87.9275 148 -74.8055 149 -74.9101 150 -74.2878
151 -74.9080 152 -74.7191 153 -74.9114 154 -74.8383 155 -74.9103
156 -74.8720 157 -74.9081 158 -74.7821 159 -74.9105 160 -74.8079
161 -74.9077 162 -74.8764 163 -74.9089 164 -74.9488 165 -74.9116
166 -74.5698 167 -74.9094 168 -74.3480 169 -74.9089 170 -74.8139
171 -74.9143 172 -74.8204 173 -74.9083 174 -74.7875 175 -74.9077
176 -74.8609 177 -74.9114 178 -74.8612 179 -74.9108 180 -75.0434
181 -74.9097 182 -74.8664 183 -74.9113 184 -73.9988 185 -74.2880
186 -73.8895 187 -74.6089 188 -73.8231 189 -73.8240 190 -38.1849
191 -38.2898 192 -37.9731 193 -38.2929 194 -38.1470 195 -38.2873
196 -38.2188 197 -38.2869 198 -38.2534 199 -38.2913 200 -38.1172
201 -38.2897 202 -38.1462 203 -38.2874 204 -38.2676 205 -38.2939
206 -38.6843 207 -38.2875 208 -38.1949 209 -38.2858 210 -38.0703
211 -38.2919 212 -38.1298 213 -38.2906 214 -38.1493 215 -38.2870
216 -38.2001 217 -38.2914 218 -38.2681 219 -38.2852 220 -38.2758
221 -38.2866 222 -38.6424 223 -38.2930 224 -38.2479 225 -38.2883
226 -35.4170 227 -35.3186 228 -35.3484 229 -35.1228 230 -35.2953
231 -35.6859 232 -35.9061 233 -35.5649 234 -35.4011 235 -35.3833
236 -35.5197 237 -35.2814 238 -35.2411 239 -35.2158 240 -35.1958
241 -35.2556 242 -35.4162 243 -35.2473 244 -35.0601 245 -35.1551
246 -35.7112 247 -36.0744 248 -35.4834 249 -35.5784 250 -35.6293
251 -35.5681 252 -35.4913 253 -35.4553 254 -35.3255 255 -35.3049
256 -35.3938 257 -35.3170 258 -35.2198 259 -35.3858 260 -35.2322
261 -35.6726 262 -35.7156 263 -35.7891 264 -35.6849 265 -35.5740
266 -51.5635 267 -51.8992 268 -51.7684 269 -53.2659 270 -51.8954
271 -53.5822 272 -52.1187 273 -52.3565 274 -51.8876 275 -53.2197
276 -51.8080 277 -53.6594 278 -52.2303 279 -53.4365 280 -52.0360
281 -53.2857 282 -51.9306
E-fermi : 1.5356 XC(G=0): -6.7726 alpha+bet : -7.2783
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -19.5623 2.00000
4 -19.5075 2.00000
5 -19.4554 2.00000
6 -19.4196 2.00000
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17 -19.1833 2.00000
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23 -18.8854 2.00000
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27 -18.8679 2.00000
28 -18.8675 2.00000
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63 -9.0901 2.00000
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94 -8.1924 2.00000
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99 -8.1196 2.00000
100 -8.0954 2.00000
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104 -8.0668 2.00000
105 -7.8961 2.00000
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110 -7.8401 2.00000
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116 -7.6237 2.00000
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137 -7.1006 2.00000
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139 -7.0800 2.00000
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148 -6.6304 2.00000
149 -6.5701 2.00000
150 -6.5630 2.00000
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153 -6.3391 2.00000
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155 -6.2408 2.00000
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158 -6.1861 2.00000
159 -6.1549 2.00000
160 -6.1326 2.00000
161 -6.1241 2.00000
162 -6.1055 2.00000
163 -6.0996 2.00000
164 -6.0174 2.00000
165 -5.9678 2.00000
166 -5.9581 2.00000
167 -5.9490 2.00000
168 -5.9142 2.00000
169 -5.9009 2.00000
170 -5.8506 2.00000
171 -5.7398 2.00000
172 -5.7275 2.00000
173 -5.6343 2.00000
174 -5.6135 2.00000
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196 -5.0637 2.00000
197 -5.0465 2.00000
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199 -4.9581 2.00000
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201 -4.9232 2.00000
202 -4.9055 2.00000
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204 -4.8768 2.00000
205 -4.8658 2.00000
206 -4.8137 2.00000
207 -4.7664 2.00000
208 -4.7265 2.00000
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216 -4.5226 2.00000
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218 -4.4756 2.00000
219 -4.4507 2.00000
220 -4.3886 2.00000
221 -4.3342 2.00000
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231 -4.0028 2.00000
232 -3.9482 2.00000
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235 -3.8831 2.00000
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242 -3.8217 2.00000
243 -3.7672 2.00000
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262 -3.3351 2.00000
263 -3.3207 2.00000
264 -3.3137 2.00000
265 -3.2909 2.00000
266 -3.2795 2.00000
267 -3.2616 2.00000
268 -3.2423 2.00000
269 -3.2119 2.00000
270 -3.2110 2.00000
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272 -3.2043 2.00000
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274 -3.1741 2.00000
275 -3.1732 2.00000
276 -3.1551 2.00000
277 -3.1307 2.00000
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279 -3.1059 2.00000
280 -3.0807 2.00000
281 -3.0296 2.00000
282 -3.0080 2.00000
283 -2.9891 2.00000
284 -2.9737 2.00000
285 -2.9381 2.00000
286 -2.8840 2.00000
287 -2.8757 2.00000
288 -2.8496 2.00000
289 -2.8297 2.00000
290 -2.8205 2.00000
291 -2.8075 2.00000
292 -2.8033 2.00000
293 -2.7970 2.00000
294 -2.7555 2.00000
295 -2.7537 2.00000
296 -2.7501 2.00000
297 -2.7202 2.00000
298 -2.7169 2.00000
299 -2.6986 2.00000
300 -2.6897 2.00000
301 -2.6888 2.00000
302 -2.6824 2.00000
303 -2.6502 2.00000
304 -2.6317 2.00000
305 -2.6214 2.00000
306 -2.6143 2.00000
307 -2.5690 2.00000
308 -2.5532 2.00000
309 -2.5508 2.00000
310 -2.5419 2.00000
311 -2.5360 2.00000
312 -2.5308 2.00000
313 -2.5268 2.00000
314 -2.5244 2.00000
315 -2.5191 2.00000
316 -2.5162 2.00000
317 -2.5056 2.00000
318 -2.4975 2.00000
319 -2.4817 2.00000
320 -2.4756 2.00000
321 -2.4700 2.00000
322 -2.4601 2.00000
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325 -2.4097 2.00000
326 -2.3959 2.00000
327 -2.3896 2.00000
328 -2.3803 2.00000
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330 -2.3461 2.00000
331 -2.3404 2.00000
332 -2.3246 2.00000
333 -2.3174 2.00000
334 -2.2989 2.00000
335 -2.2859 2.00000
336 -2.2553 2.00000
337 -2.2419 2.00000
338 -2.2128 2.00000
339 -2.2090 2.00000
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341 -2.1791 2.00000
342 -2.1745 2.00000
343 -2.1616 2.00000
344 -2.1337 2.00000
345 -2.1217 2.00000
346 -2.0765 2.00000
347 -2.0682 2.00000
348 -2.0249 2.00000
349 -1.9814 2.00000
350 -1.9366 2.00000
351 -1.9251 2.00000
352 -1.8577 2.00000
353 -1.8522 2.00000
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355 -1.8349 2.00000
356 -1.8306 2.00000
357 -1.8283 2.00000
358 -1.8225 2.00000
359 -1.8165 2.00000
360 -1.7927 2.00000
361 -1.7777 2.00000
362 -1.7714 2.00000
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364 -1.7300 2.00000
365 -1.7211 2.00000
366 -1.7122 2.00000
367 -1.7101 2.00000
368 -1.7064 2.00000
369 -1.6914 2.00000
370 -1.6807 2.00000
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373 -1.6025 2.00000
374 -1.5627 2.00000
375 -1.5142 2.00000
376 -1.3354 2.00000
377 -1.3132 2.00000
378 -1.3113 2.00000
379 -1.2952 2.00000
380 -1.2853 2.00000
381 -1.2794 2.00000
382 -1.2735 2.00000
383 -1.2159 2.00000
384 -1.2153 2.00000
385 -1.2054 2.00000
386 -1.2005 2.00000
387 -1.1951 2.00000
388 -1.1746 2.00000
389 -1.1731 2.00000
390 -1.1436 2.00000
391 -1.1314 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 41554.10116-50700.15565 36038.50076 325.06744 401.28976 10.37691
Hartree 53050.19796-36144.15906 46440.33221 386.80475 294.94344 -52.83272
E(xc) -3619.93905 -3625.60029 -3617.59015 -0.09962 0.11146 0.22378
Local ************ 74593.38085-94527.75015 -758.40033 -683.05517 48.31914
n-local 4297.99700 4303.24050 4329.25796 -8.87634 1.05865 1.77979
augment -568.76094 -553.47783 -570.87794 3.15923 -0.55423 -0.73831
Kinetic 11524.53388 11631.36477 11376.44090 49.19343 -13.34730 -7.80019
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -34.2591533 -29.7559162 -66.0356023 -3.1514491 0.4466051 -0.6715957
in kB -9.4657867 -8.2215446 -18.2456035 -0.8707438 0.1233968 -0.1855616
external PRESSURE = -11.9776449 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5798.70
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-----------------------------------------------------------------------------------------------
0.254E+02 -.290E+02 0.147E+02 -.782E-13 0.313E-11 -.171E-12 -.254E+02 0.289E+02 -.144E+02 -.363E-04 0.857E-02 -.380E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.63239 10.30548 2.37649 -0.002193 0.004247 -0.004612
10.63239 12.23894 1.00933 0.008892 0.006054 0.013382
0.96506 10.30548 3.74366 -0.003922 -0.006442 -0.007295
0.96506 12.23894 16.04817 -0.005683 -0.002210 -0.012679
10.65704 18.07306 2.33205 -0.001200 -0.002953 0.005087
10.59731 4.45318 1.01884 -0.001485 -0.001494 -0.003515
0.98888 18.11396 3.70456 -0.000799 -0.015038 -0.011587
0.92995 4.45221 16.03566 -0.000226 0.000220 0.004933
10.62509 6.43250 2.36117 0.002389 -0.004399 0.000126
10.62024 16.09806 1.00985 -0.000928 -0.003882 0.004255
0.95814 6.43235 3.75629 0.000991 0.000311 -0.002618
0.95557 16.09914 16.04007 -0.001904 -0.003354 0.000818
10.63239 14.17241 2.37649 -0.045314 -0.060358 0.013975
10.63239 8.37201 1.00933 -0.002457 0.023895 -0.007322
0.96506 14.17241 3.74366 0.019480 0.102762 0.007188
0.96506 8.37201 16.04817 -0.000081 0.011296 0.013654
10.63239 10.30548 7.84516 -0.006328 -0.005654 -0.005487
10.63239 12.23894 6.47800 0.003765 -0.002978 0.014197
0.96506 10.30548 9.21233 -0.003230 -0.012415 0.012034
0.96506 12.23894 5.11083 -0.012409 0.021816 0.009300
10.70911 18.09190 7.83629 -0.001660 0.001650 0.006164
10.59578 4.45292 6.48778 0.001539 0.001279 -0.008395
1.03150 18.06361 9.23712 0.006053 -0.044285 -0.028370
0.92827 4.45244 5.09845 0.001450 0.003408 -0.000517
10.62709 6.43253 7.82937 0.002690 -0.007108 0.001304
10.65612 16.11465 6.48868 0.000034 -0.002690 0.010542
0.95953 6.43303 9.22511 0.003835 -0.003917 -0.000131
0.97873 16.13995 5.07839 -0.011761 -0.008802 -0.004992
10.63239 14.17241 7.84516 0.013762 0.020199 -0.019485
10.63239 8.37201 6.47800 -0.003135 0.015282 -0.014162
0.96506 14.17241 9.21233 0.016476 -0.024390 0.029097
0.96506 8.37201 5.11083 -0.003759 0.019126 0.023799
10.63239 10.30548 13.31383 0.001215 -0.011635 0.003893
10.63239 12.23894 11.94667 -0.009430 0.009821 0.001176
0.96506 10.30548 14.68100 -0.002861 0.002783 0.007518
0.96506 12.23894 10.57950 0.007847 -0.006228 -0.014364
10.66867 18.08722 13.30256 -0.001667 -0.004501 0.000034
10.59558 4.45319 11.95621 0.003767 0.002882 -0.002275
0.98676 18.07518 14.71390 -0.006223 -0.003780 -0.002928
0.92776 4.45473 10.56711 0.003424 0.000552 0.005152
10.63041 6.43201 13.29920 -0.002419 -0.003832 0.011870
10.64472 16.10927 11.95867 0.002525 -0.011208 0.007204
0.96273 6.43232 14.69485 -0.003117 -0.000888 0.006877
0.98882 16.10074 10.58191 0.003329 -0.018426 0.003090
10.63239 14.17241 13.31383 0.006395 -0.027369 0.030041
10.63239 8.37201 11.94667 -0.001490 0.010423 -0.018069
0.96506 14.17241 14.68100 -0.010370 -0.048094 -0.034410
0.96506 8.37201 10.57950 -0.002920 0.005947 0.017001
2.89853 10.30548 2.37649 -0.001264 0.000949 -0.004186
2.89853 12.23894 1.00933 0.001483 0.008620 0.010208
4.83199 10.30548 3.74366 -0.007911 -0.004852 -0.005287
4.83199 12.23894 16.04817 0.003829 0.003521 -0.011339
2.92168 18.07700 2.33153 0.000388 -0.002167 0.006764
2.86334 4.45255 1.01883 -0.001201 -0.001870 -0.003968
4.84461 18.08921 3.72938 -0.000639 -0.011915 -0.011350
4.79681 4.45217 16.03576 0.000238 0.000412 0.004852
2.89120 6.43223 2.36081 0.001990 -0.004052 0.000995
2.89875 16.09833 1.01138 -0.003701 -0.003587 0.004906
4.82468 6.43265 3.75629 0.001358 -0.000281 -0.002616
4.84078 16.09565 16.04709 -0.000796 -0.003346 -0.000521
2.89853 14.17241 2.37649 -0.010382 -0.049358 0.023892
2.89853 8.37201 1.00933 -0.004052 0.022395 -0.008116
4.83199 14.17241 3.74366 -0.017676 -0.028781 -0.055391
4.83199 8.37201 16.04817 -0.001393 0.011509 0.014202
2.89853 10.30548 7.84516 -0.009907 -0.001388 0.012418
2.89853 12.23894 6.47800 0.008906 0.016439 -0.024792
4.83199 10.30548 9.21233 0.001978 -0.002677 -0.023496
4.83199 12.23894 5.11083 0.007432 0.012279 0.003831
2.98910 18.06421 7.87777 -0.049761 -0.007958 -0.064294
2.86172 4.45347 6.48727 0.002964 0.001683 -0.009385
4.92793 18.13732 9.20655 -0.173628 -0.148681 -0.217483
4.79534 4.45294 5.09839 0.001501 0.002092 -0.000239
2.89276 6.43289 7.82983 0.003702 -0.006040 0.003105
2.91076 16.13621 6.47590 -0.008557 -0.038948 -0.033223
4.82687 6.43388 9.22398 0.005294 -0.003109 -0.002948
4.84455 16.11642 5.08192 -0.007526 -0.007803 0.002562
2.89853 14.17241 7.84516 -0.000337 0.200314 -0.044909
2.89853 8.37201 6.47800 -0.003400 0.016513 -0.023477
4.83199 14.17241 9.21233 0.032717 0.322350 0.043309
4.83199 8.37201 5.11083 -0.001238 0.019615 0.023580
2.89853 10.30548 13.31383 0.003119 -0.012979 0.007718
2.89853 12.23894 11.94667 -0.007009 0.018781 -0.003920
4.83199 10.30548 14.68100 -0.001103 -0.001243 0.009460
4.83199 12.23894 10.57950 0.009763 0.018210 0.050633
2.92698 18.10344 13.35444 -0.009336 -0.016429 0.009434
2.86168 4.45340 11.95617 0.002798 0.003772 -0.002660
4.86123 18.07071 14.72412 -0.010581 0.002678 -0.009381
4.79481 4.45587 10.56719 0.003322 -0.000988 0.006456
2.89646 6.43204 13.29951 -0.002672 -0.003499 0.010789
2.92169 16.13590 11.97910 0.004165 -0.013392 0.004036
4.82960 6.43223 14.69493 -0.002909 -0.000719 0.007045
4.85999 16.15261 10.58434 -0.008687 0.115005 0.008370
2.89853 14.17241 13.31383 0.031184 0.075929 0.006465
2.89853 8.37201 11.94667 -0.001701 0.009577 -0.018767
4.83199 14.17241 14.68100 0.015864 -0.060541 -0.019063
4.83199 8.37201 10.57950 -0.005237 0.010506 0.032536
6.76546 10.30548 2.37649 0.000238 0.003892 0.001807
6.76546 12.23894 1.00933 0.001049 0.004971 0.003923
8.69892 10.30548 3.74366 -0.005050 -0.004762 -0.001107
8.69892 12.23894 16.04817 0.005800 0.013391 0.004177
6.80043 18.09631 2.37144 0.000899 -0.003232 0.003741
6.73021 4.45352 1.01896 -0.001201 -0.002002 -0.003624
8.74738 18.08859 3.74328 -0.000516 0.000410 -0.003883
8.66373 4.45286 16.03580 -0.000114 0.000394 0.005020
6.75812 6.43278 2.36145 0.002426 -0.005182 -0.000104
6.77145 16.11271 1.03028 -0.002268 -0.004916 0.004540
8.69196 6.43273 3.75651 0.000707 -0.000418 -0.002909
8.69268 16.11421 16.02211 -0.007899 -0.003437 -0.002154
6.76546 14.17241 2.37649 0.025957 -0.020360 0.043172
6.76546 8.37201 1.00933 -0.004693 0.024502 -0.010375
8.69892 14.17241 3.74366 0.052858 -0.086167 -0.071964
8.69892 8.37201 16.04817 -0.001529 0.013320 0.016409
6.76546 10.30548 7.84516 -0.004544 -0.007113 -0.012330
6.76546 12.23894 6.47800 0.005950 -0.016788 0.027002
8.69892 10.30548 9.21233 -0.000433 -0.011164 0.010430
8.69892 12.23894 5.11083 -0.000995 0.017351 0.003042
6.83526 18.04163 7.78482 -0.065276 0.066487 0.100723
6.72868 4.45337 6.48740 0.002619 0.000816 -0.009777
8.75362 18.06844 9.19888 0.001511 0.001900 -0.005297
8.66245 4.45324 5.09866 0.000882 0.001212 -0.000726
6.76023 6.43265 7.82898 0.003528 -0.007250 0.002064
6.79363 16.08098 6.45095 -0.030515 0.021225 0.047894
8.69369 6.43369 9.22453 0.002200 -0.003975 -0.001002
8.72951 16.10919 5.08136 -0.000611 0.006284 0.011329
6.76546 14.17241 7.84516 0.010630 -0.051123 -0.025001
6.76546 8.37201 6.47800 -0.004795 0.015128 -0.012311
8.69892 14.17241 9.21233 0.008004 -0.057043 -0.008936
8.69892 8.37201 5.11083 -0.002408 0.022098 0.022567
6.76546 10.30548 13.31383 -0.004281 -0.012444 0.003390
6.76546 12.23894 11.94667 0.001892 0.015234 0.000463
8.69892 10.30548 14.68100 -0.002972 0.003314 0.003365
8.69892 12.23894 10.57950 0.002180 -0.010075 -0.014993
6.77201 18.08003 13.31301 -0.025955 0.010581 -0.036578
6.72893 4.45327 11.95607 0.003321 0.003830 -0.003161
8.72269 18.09652 14.67523 -0.000003 0.008906 -0.017725
8.66177 4.45580 10.56681 0.003455 -0.001562 0.005347
6.76301 6.43196 13.29918 -0.002118 -0.004011 0.011412
6.78558 16.10794 11.96782 -0.000310 -0.009744 -0.002845
8.69657 6.43264 14.69445 -0.003237 -0.001415 0.006555
8.71398 16.10691 10.56215 0.006524 0.000090 -0.001192
6.76546 14.17241 13.31383 0.042146 -0.074864 0.055442
6.76546 8.37201 11.94667 0.001596 0.010561 -0.018111
8.69892 14.17241 14.68100 -0.038565 -0.047087 -0.039001
8.69892 8.37201 10.57950 -0.003453 0.009192 0.016417
8.39510 23.61152 9.10636 -0.184704 -0.123217 0.039063
7.06854 23.79511 6.22485 0.030835 0.008230 -0.083495
5.26254 22.83230 8.78445 -0.201522 0.011122 0.075376
10.71984 19.38297 1.25889 -0.000308 -0.003134 -0.004698
10.51982 3.15092 2.09951 0.002654 -0.001498 0.004090
1.06961 19.48685 4.63190 -0.013556 0.010675 -0.004730
0.85152 3.14913 14.95627 0.003878 0.000975 -0.006290
10.81516 19.39458 6.76949 0.000453 0.011477 0.001887
10.51948 3.15048 7.56870 0.004564 0.000790 -0.001000
1.11887 19.36557 10.31460 -0.013228 -0.064946 0.047051
0.85258 3.14990 4.01800 0.002658 -0.000721 -0.003553
10.75484 19.38607 12.21388 -0.009179 -0.000061 0.000784
10.51872 3.14858 13.03394 0.003817 0.002121 0.001773
1.05693 19.38410 15.78565 -0.004742 -0.001220 0.004333
0.85166 3.15201 9.48690 0.004372 -0.003559 -0.002436
3.01260 19.38389 1.25540 -0.002445 -0.004676 -0.006426
2.78580 3.15064 2.09967 0.002599 -0.001343 0.004096
4.88240 19.39694 4.80713 -0.019769 0.008572 0.015221
4.71884 3.14905 14.95634 0.004028 0.000862 -0.006233
3.09445 19.44801 6.88701 -0.064515 -0.047368 0.017590
2.78562 3.15172 7.56888 0.005311 0.000173 0.000343
4.89255 19.64018 9.95616 0.821188 -1.335078 0.797883
4.71962 3.15078 4.01755 0.003519 -0.002301 -0.003642
3.01198 19.47125 12.41465 -0.002875 0.011787 -0.013343
2.78552 3.14862 13.03378 0.004420 0.001549 0.001551
4.96014 19.37662 15.79891 -0.006802 0.001116 0.001957
4.71874 3.15378 9.48600 0.005689 -0.005900 -0.002443
6.88060 19.39341 1.28519 -0.004045 -0.007158 -0.000969
6.65316 3.15170 2.10005 0.003367 -0.002366 0.004056
8.86331 19.38819 4.81895 0.000544 -0.009632 0.004230
8.58528 3.14974 14.95642 0.004089 0.000767 -0.006174
6.88040 19.36435 6.71702 -0.009992 0.010514 -0.017004
6.65266 3.15125 7.56873 0.005551 -0.001013 0.001312
8.78474 19.35416 10.30633 0.000184 0.009653 -0.003251
8.58698 3.15155 4.01709 0.003471 -0.004212 -0.002912
6.80963 19.38370 12.21902 -0.014067 -0.036141 -0.076785
6.65222 3.14805 13.03310 0.004281 0.002396 0.002663
8.79757 19.40175 15.75207 -0.010066 0.001884 0.004056
8.58522 3.15380 9.48564 0.004508 -0.007969 -0.001884
6.90270 25.39927 5.79836 0.167532 0.035421 -0.100785
4.81645 23.95043 9.90208 -0.217621 0.200526 0.005829
8.20500 25.12233 9.72255 -0.121296 0.032352 0.035134
3.86051 21.69439 8.69187 0.000562 0.435053 0.229064
7.39424 22.84011 4.91258 0.000716 0.009825 -0.026904
9.82922 23.11668 9.77741 -0.141858 -0.149761 0.006252
9.96506 19.45382 0.60228 0.003003 0.000509 0.004175
11.27777 3.08140 2.75240 -0.001348 -0.002084 -0.000746
0.50648 19.52942 5.44494 0.006406 0.002554 -0.003031
1.60874 3.07849 14.30300 -0.001649 -0.000179 -0.000029
10.08805 19.45718 6.08477 0.010162 0.004716 0.005130
11.27674 3.08251 8.22297 -0.003754 -0.000839 -0.005036
0.37904 19.43601 10.98745 -0.012601 -0.027857 0.008650
1.61016 3.08178 3.36429 -0.001638 -0.001801 0.000495
9.99630 19.44898 11.56192 -0.005439 -0.002209 -0.007091
11.27574 3.07916 13.68770 -0.002018 -0.001493 -0.002435
0.29872 19.45506 0.03514 0.001508 -0.000350 -0.002269
1.60920 3.08388 8.83322 -0.002971 -0.002722 0.001316
2.24877 19.46144 0.60751 0.001108 0.000032 0.002161
3.54371 3.08115 2.75261 -0.001565 -0.001913 -0.000856
4.08908 19.48061 5.41049 0.022530 -0.017665 0.000286
5.47597 3.07850 14.30297 -0.001915 -0.000033 0.000104
3.25153 20.29344 7.37190 0.159366 0.019969 0.049191
3.54296 3.08454 8.22321 -0.004320 -0.001323 -0.005466
4.32156 20.34304 9.57721 -0.239722 0.749581 -0.386084
5.47719 3.08322 3.36371 -0.001932 -0.002601 0.000684
2.42092 19.50116 11.62153 0.002880 0.007066 0.001860
3.54237 3.07965 13.68781 -0.002186 -0.001788 -0.002648
4.19371 19.45457 0.03991 0.003358 -0.000354 -0.001171
5.47645 3.08593 8.83227 -0.003672 -0.003138 0.001604
6.12315 19.44948 0.62556 0.003766 0.001011 0.004458
7.41107 3.08319 2.75322 -0.001894 -0.003057 -0.000933
8.10083 19.49112 5.45796 -0.000851 -0.001854 -0.000845
9.34246 3.07909 14.30301 -0.002071 -0.000048 0.000418
6.11182 19.42511 6.07736 0.002824 0.001037 0.007262
7.40988 3.08501 8.22346 -0.004134 -0.002172 -0.005567
8.00991 19.40442 10.93841 -0.006657 0.037009 -0.014977
9.34461 3.08439 3.36321 -0.002231 -0.002848 0.000291
6.00591 19.53884 11.66535 -0.108780 0.113049 0.032134
7.40896 3.07894 13.68720 -0.001934 -0.001368 -0.002626
8.04501 19.46550 0.00577 0.000579 0.003187 0.000755
9.34324 3.08525 8.83243 -0.003794 -0.003943 0.001537
9.25962 23.33843 11.78930 -0.011598 -0.020959 -0.017726
10.70838 22.35898 11.46344 -0.004398 -0.026057 0.040090
11.33714 24.55357 12.45542 0.008358 0.013234 -0.040689
10.49028 25.41556 11.13406 0.016760 -0.005320 0.008246
0.34692 24.44833 10.77885 0.008432 0.010444 0.020008
3.88705 25.66550 9.22631 -0.044554 0.124606 0.133200
2.78203 24.38437 9.77307 0.071557 0.343420 -0.047519
2.89705 26.18236 11.48775 0.000663 0.080916 0.033959
4.67356 25.95296 11.60128 -0.111224 0.007435 0.119734
3.55670 24.65753 12.14163 0.056362 0.099482 -0.123109
3.41215 24.25294 7.33412 0.064614 0.051182 0.013626
4.67264 25.43536 7.03357 0.036331 0.028861 -0.014822
3.01968 25.28277 5.16585 -0.025626 -0.006133 -0.025216
3.44859 23.57429 4.90505 -0.000239 0.007608 -0.010644
4.64878 24.86227 4.60761 -0.024132 0.002748 -0.029027
6.03275 21.94217 3.64207 -0.006033 0.004187 -0.014044
6.05561 23.72149 3.56331 0.038217 -0.047559 -0.033599
7.17506 22.68867 1.56260 0.016732 0.008928 -0.046159
8.35701 21.89050 2.63381 -0.019222 0.021417 0.001437
8.32828 23.67031 2.51421 -0.000660 -0.022437 -0.022490
1.98596 21.14373 9.53268 0.463499 0.036931 -0.011195
2.46485 22.81498 9.86787 0.167448 -0.287863 0.090270
0.52975 22.64851 8.33528 0.234548 -0.099311 -0.050720
1.50332 21.72026 7.15445 -0.037876 0.107809 -0.068057
1.90447 23.44152 7.51666 -0.206661 -0.159616 -0.128123
8.92159 25.85813 5.51537 -0.037561 0.032276 -0.123182
7.93301 25.77874 4.02322 0.033656 -0.057574 0.091293
8.44657 28.14433 4.58263 -0.026117 -0.034726 0.068222
7.72186 27.93110 6.20884 -0.036061 0.082725 -0.096459
6.69493 27.84315 4.73842 0.056391 0.018118 0.078564
7.08062 26.13571 8.26335 0.059345 -0.020513 0.118623
6.45407 26.19736 9.93781 0.002795 -0.029331 -0.048068
8.44961 27.56193 10.63815 -0.070815 0.038650 -0.128493
7.50788 28.35168 9.32664 0.089602 0.162715 0.021749
9.05713 27.51516 8.95639 -0.093480 0.095968 0.057635
8.98394 22.54089 7.04429 0.026254 -0.068264 -0.081830
9.36920 24.25861 6.93206 0.061621 0.012044 0.010548
5.09148 22.44531 6.46357 -0.014929 0.007956 -0.127563
7.36088 21.46257 9.20891 -0.045270 -0.222255 0.037426
6.85898 22.39186 10.64845 -0.071775 -0.099334 -0.170445
8.59789 23.54839 7.26685 -0.046690 -0.018255 0.093389
5.38611 23.37803 6.98389 -0.096804 -0.016260 0.088611
6.96071 22.43003 9.54650 -0.289203 -0.270813 -0.104449
10.17012 23.27340 11.16674 -0.000836 -0.031291 -0.023488
11.03784 24.49984 11.39593 -0.003295 -0.019468 0.003132
3.74076 24.88402 9.99085 -0.048662 0.154627 0.025626
3.71382 25.45388 11.39271 0.084976 0.038248 0.029144
4.29692 24.45316 6.71293 0.014359 0.022335 -0.098470
3.82893 24.54327 5.26472 -0.041872 0.031084 -0.036312
6.69544 22.82551 3.66198 0.040372 -0.038154 -0.071967
7.70075 22.76631 2.52533 -0.041052 -0.002742 0.018049
2.45144 22.04281 9.09146 0.028911 -0.269131 -0.113977
1.55459 22.48784 7.94047 0.218472 0.071198 0.196958
7.93152 26.10262 5.08172 0.037160 0.066209 -0.038831
7.68297 27.59743 5.15973 -0.048874 -0.035366 0.036028
7.37593 26.21201 9.32949 0.014799 0.093346 0.110619
8.14684 27.49434 9.57921 -0.022240 -0.019746 -0.083226
-----------------------------------------------------------------------------------
total drift: -0.028506 -0.034771 0.267223
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1555.2388642396 eV
energy without entropy= -1555.2518282881 energy(sigma->0) = -1555.24318559
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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 %