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 17:02:31
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 0.923 0.341 0.139- 99 2.37 3 2.37 2 2.37 14 2.37
2 0.923 0.405 0.055- 1 2.37 13 2.37 100 2.37 4 2.37
3 0.090 0.341 0.222- 49 2.37 1 2.37 20 2.37 32 2.37
4 0.090 0.405 0.972- 50 2.37 47 2.37 35 2.37 2 2.37
5 0.925 0.596 0.135- 148 1.70 7 2.37 10 2.37 103 2.37
6 0.920 0.149 0.056- 149 1.69 104 2.38 8 2.38 9 2.39
7 0.091 0.597 0.219- 150 1.66 5 2.37 53 2.37 28 2.41
8 0.087 0.149 0.971- 151 1.69 54 2.38 6 2.38 43 2.39
9 0.923 0.214 0.138- 14 2.37 11 2.38 107 2.38 6 2.39
10 0.923 0.531 0.055- 13 2.36 5 2.37 108 2.37 12 2.38
11 0.089 0.214 0.223- 32 2.37 9 2.38 57 2.38 24 2.39
12 0.090 0.532 0.971- 47 2.36 10 2.38 58 2.38 39 2.38
13 0.923 0.468 0.139- 10 2.36 111 2.37 15 2.37 2 2.37
14 0.923 0.278 0.055- 9 2.37 1 2.37 112 2.37 16 2.37
15 0.090 0.468 0.222- 61 2.37 13 2.37 20 2.37 28 2.38
16 0.090 0.278 0.972- 43 2.37 62 2.37 35 2.37 14 2.37
17 0.923 0.341 0.472- 18 2.37 30 2.37 115 2.37 19 2.37
18 0.923 0.405 0.389- 116 2.37 20 2.37 29 2.37 17 2.37
19 0.090 0.341 0.555- 65 2.37 36 2.37 48 2.37 17 2.37
20 0.090 0.405 0.305- 66 2.37 18 2.37 3 2.37 15 2.37
21 0.930 0.596 0.471- 152 1.69 119 2.38 23 2.38 26 2.38
22 0.920 0.149 0.389- 153 1.69 24 2.38 120 2.38 25 2.39
23 0.096 0.596 0.556- 154 1.71 44 2.38 21 2.38 69 2.39
24 0.087 0.149 0.305- 155 1.69 22 2.38 70 2.38 11 2.39
25 0.923 0.214 0.471- 30 2.37 27 2.38 123 2.38 22 2.39
26 0.925 0.532 0.389- 29 2.36 28 2.38 124 2.38 21 2.38
27 0.089 0.214 0.556- 48 2.37 25 2.38 73 2.38 40 2.39
28 0.092 0.533 0.303- 15 2.38 26 2.38 74 2.39 7 2.41
29 0.923 0.468 0.472- 26 2.36 18 2.37 127 2.37 31 2.37
30 0.923 0.278 0.389- 25 2.37 128 2.37 32 2.37 17 2.37
31 0.090 0.468 0.555- 77 2.37 36 2.37 29 2.37 44 2.37
32 0.090 0.278 0.305- 11 2.37 78 2.37 30 2.37 3 2.37
33 0.923 0.341 0.805- 131 2.37 35 2.37 34 2.37 46 2.37
34 0.923 0.405 0.722- 132 2.37 36 2.37 45 2.37 33 2.37
35 0.090 0.341 0.889- 81 2.37 33 2.37 4 2.37 16 2.37
36 0.090 0.405 0.639- 82 2.37 34 2.37 19 2.37 31 2.37
37 0.927 0.597 0.805- 156 1.70 39 2.38 135 2.38 42 2.39
38 0.920 0.149 0.723- 157 1.69 40 2.38 136 2.38 41 2.39
39 0.093 0.596 0.890- 158 1.69 85 2.37 37 2.38 12 2.38
40 0.087 0.149 0.638- 159 1.69 38 2.38 86 2.38 27 2.39
41 0.923 0.214 0.804- 46 2.37 139 2.38 43 2.38 38 2.39
42 0.924 0.532 0.723- 45 2.36 140 2.38 44 2.38 37 2.39
43 0.090 0.214 0.889- 16 2.37 89 2.38 41 2.38 8 2.39
44 0.092 0.532 0.639- 31 2.37 23 2.38 42 2.38 90 2.38
45 0.923 0.468 0.805- 42 2.36 143 2.37 47 2.37 34 2.37
46 0.923 0.278 0.722- 41 2.37 144 2.37 48 2.37 33 2.37
47 0.090 0.468 0.889- 12 2.36 93 2.37 45 2.37 4 2.37
48 0.090 0.278 0.639- 27 2.37 94 2.37 46 2.37 19 2.37
49 0.257 0.341 0.139- 3 2.37 51 2.37 50 2.37 62 2.37
50 0.257 0.405 0.055- 4 2.37 49 2.37 61 2.37 52 2.37
51 0.423 0.341 0.222- 49 2.37 97 2.37 68 2.37 80 2.37
52 0.423 0.405 0.972- 83 2.37 95 2.37 50 2.37 98 2.37
53 0.259 0.597 0.136- 160 1.70 7 2.37 55 2.38 58 2.38
54 0.254 0.149 0.056- 161 1.69 8 2.38 56 2.38 57 2.39
55 0.424 0.597 0.222- 162 1.69 53 2.38 101 2.38 76 2.39
56 0.420 0.149 0.971- 163 1.69 102 2.38 54 2.38 91 2.39
57 0.256 0.214 0.138- 62 2.37 59 2.38 11 2.38 54 2.39
58 0.257 0.532 0.056- 61 2.36 60 2.37 53 2.38 12 2.38
59 0.423 0.214 0.223- 80 2.37 57 2.38 105 2.38 72 2.39
60 0.424 0.531 0.973- 95 2.36 87 2.37 58 2.37 106 2.38
61 0.257 0.468 0.139- 58 2.36 15 2.37 63 2.37 50 2.37
62 0.257 0.278 0.055- 57 2.37 16 2.37 49 2.37 64 2.37
63 0.423 0.468 0.222- 76 2.36 61 2.37 109 2.37 68 2.37
64 0.423 0.278 0.972- 91 2.37 83 2.37 62 2.37 110 2.37
65 0.257 0.341 0.472- 19 2.37 66 2.37 78 2.37 67 2.37
66 0.257 0.405 0.389- 20 2.37 68 2.37 65 2.37 77 2.37
67 0.423 0.341 0.555- 84 2.37 96 2.37 65 2.37 113 2.37
68 0.423 0.405 0.305- 66 2.37 114 2.37 51 2.37 63 2.37
69 0.265 0.596 0.473- 164 1.70 71 2.37 74 2.38 23 2.39
70 0.253 0.149 0.389- 165 1.69 72 2.38 24 2.38 73 2.39
71 0.433 0.604 0.553- 166 1.68 117 2.37 69 2.37 92 2.50
72 0.420 0.149 0.305- 167 1.69 70 2.38 118 2.38 59 2.39
73 0.256 0.214 0.471- 78 2.37 75 2.38 27 2.38 70 2.39
74 0.258 0.532 0.389- 77 2.38 76 2.38 69 2.38 28 2.39
75 0.423 0.214 0.556- 96 2.37 73 2.38 121 2.38 88 2.39
76 0.424 0.532 0.304- 63 2.36 122 2.38 74 2.38 55 2.39
77 0.257 0.468 0.472- 31 2.37 66 2.37 79 2.37 74 2.38
78 0.257 0.278 0.389- 73 2.37 32 2.37 80 2.37 65 2.37
79 0.423 0.468 0.555- 84 2.37 77 2.37 125 2.37 92 2.45
80 0.423 0.278 0.305- 59 2.37 78 2.37 126 2.37 51 2.37
81 0.257 0.341 0.805- 35 2.37 83 2.37 82 2.37 94 2.37
82 0.257 0.405 0.722- 36 2.37 84 2.37 81 2.37 93 2.37
83 0.423 0.341 0.889- 81 2.37 129 2.37 52 2.37 64 2.37
84 0.423 0.405 0.639- 82 2.37 130 2.37 67 2.37 79 2.37
85 0.260 0.597 0.807- 168 1.67 87 2.37 39 2.37 90 2.40
86 0.253 0.149 0.723- 169 1.69 88 2.38 40 2.38 89 2.39
87 0.426 0.596 0.892- 170 1.70 85 2.37 60 2.37 133 2.37
88 0.420 0.149 0.638- 171 1.69 86 2.38 134 2.38 75 2.39
89 0.256 0.214 0.804- 94 2.37 43 2.38 91 2.38 86 2.39
90 0.260 0.533 0.723- 93 2.37 44 2.38 92 2.39 85 2.40
91 0.423 0.214 0.889- 64 2.37 137 2.38 89 2.38 56 2.39
92 0.426 0.536 0.637- 138 2.38 90 2.39 79 2.45 71 2.50
93 0.257 0.468 0.805- 47 2.37 95 2.37 82 2.37 90 2.37
94 0.257 0.278 0.722- 89 2.37 48 2.37 96 2.37 81 2.37
95 0.423 0.468 0.889- 60 2.36 93 2.37 141 2.37 52 2.37
96 0.423 0.278 0.639- 75 2.37 94 2.37 142 2.37 67 2.37
97 0.590 0.341 0.139- 99 2.37 51 2.37 98 2.37 110 2.37
98 0.590 0.405 0.055- 100 2.37 97 2.37 109 2.37 52 2.37
99 0.757 0.341 0.222- 97 2.37 1 2.37 116 2.37 128 2.37
100 0.757 0.405 0.972- 98 2.37 131 2.37 143 2.37 2 2.37
101 0.593 0.597 0.139- 172 1.70 103 2.38 55 2.38 106 2.40
102 0.587 0.149 0.056- 173 1.69 56 2.38 104 2.38 105 2.39
103 0.761 0.597 0.221- 174 1.69 5 2.37 101 2.38 124 2.39
104 0.754 0.149 0.971- 175 1.69 6 2.38 102 2.38 139 2.39
105 0.589 0.214 0.138- 110 2.37 107 2.38 59 2.38 102 2.39
106 0.591 0.532 0.057- 109 2.36 60 2.38 108 2.39 101 2.40
107 0.756 0.214 0.223- 128 2.37 105 2.38 9 2.38 120 2.39
108 0.756 0.532 0.971- 143 2.36 10 2.37 106 2.39 135 2.39
109 0.590 0.468 0.139- 106 2.36 111 2.37 63 2.37 98 2.37
110 0.590 0.278 0.055- 105 2.37 112 2.37 97 2.37 64 2.37
111 0.757 0.468 0.222- 124 2.35 109 2.37 13 2.37 116 2.37
112 0.757 0.278 0.972- 139 2.37 110 2.37 131 2.37 14 2.37
113 0.590 0.341 0.472- 115 2.37 114 2.37 126 2.37 67 2.37
114 0.590 0.405 0.389- 116 2.37 68 2.37 113 2.37 125 2.37
115 0.757 0.341 0.555- 113 2.37 132 2.37 144 2.37 17 2.37
116 0.757 0.405 0.305- 114 2.37 18 2.37 111 2.37 99 2.37
117 0.596 0.595 0.468- 176 1.71 122 2.36 71 2.37 119 2.39
118 0.587 0.149 0.389- 177 1.69 120 2.38 72 2.38 121 2.39
119 0.761 0.595 0.554- 178 1.70 140 2.38 21 2.38 117 2.39
120 0.753 0.149 0.305- 179 1.69 118 2.38 22 2.38 107 2.39
121 0.589 0.214 0.471- 126 2.37 123 2.38 75 2.38 118 2.39
122 0.592 0.531 0.387- 125 2.36 117 2.36 124 2.37 76 2.38
123 0.756 0.214 0.556- 144 2.37 121 2.38 25 2.38 136 2.39
124 0.759 0.532 0.303- 111 2.35 122 2.37 26 2.38 103 2.39
125 0.590 0.468 0.472- 122 2.36 127 2.37 114 2.37 79 2.37
126 0.590 0.278 0.389- 121 2.37 128 2.37 80 2.37 113 2.37
127 0.757 0.468 0.555- 140 2.35 125 2.37 132 2.37 29 2.37
128 0.757 0.278 0.305- 107 2.37 126 2.37 30 2.37 99 2.37
129 0.590 0.341 0.805- 131 2.37 83 2.37 130 2.37 142 2.37
130 0.590 0.405 0.722- 132 2.37 84 2.37 129 2.37 141 2.37
131 0.757 0.341 0.889- 129 2.37 33 2.37 100 2.37 112 2.37
132 0.757 0.405 0.639- 130 2.37 34 2.37 127 2.37 115 2.37
133 0.591 0.595 0.807- 180 1.70 135 2.37 87 2.37 138 2.38
134 0.587 0.149 0.723- 181 1.69 136 2.38 88 2.38 137 2.39
135 0.760 0.597 0.889- 182 1.70 133 2.37 37 2.38 108 2.39
136 0.753 0.149 0.638- 183 1.69 134 2.38 38 2.38 123 2.39
137 0.590 0.214 0.804- 142 2.37 91 2.38 139 2.38 134 2.39
138 0.590 0.532 0.723- 141 2.36 92 2.38 133 2.38 140 2.39
139 0.756 0.214 0.889- 112 2.37 41 2.38 137 2.38 104 2.39
140 0.758 0.531 0.638- 127 2.35 119 2.38 42 2.38 138 2.39
141 0.590 0.468 0.805- 138 2.36 143 2.37 95 2.37 130 2.37
142 0.590 0.278 0.722- 137 2.37 144 2.37 96 2.37 129 2.37
143 0.757 0.468 0.889- 108 2.36 141 2.37 45 2.37 100 2.37
144 0.757 0.278 0.639- 123 2.37 142 2.37 46 2.37 115 2.37
145 0.724 0.768 0.582- 186 1.63 189 1.65 266 1.84 268 1.86
146 0.612 0.768 0.409- 188 1.65 184 1.67 266 1.86 267 1.93
147 0.473 0.725 0.563- 185 1.63 268 1.83 267 1.92
148 0.931 0.639 0.070- 190 1.00 5 1.70
149 0.913 0.106 0.122- 191 1.00 6 1.69
150 0.094 0.643 0.275- 192 0.99 7 1.66
151 0.080 0.106 0.905- 193 1.00 8 1.69
152 0.937 0.639 0.406- 194 1.00 21 1.69
153 0.913 0.106 0.455- 195 1.00 22 1.69
154 0.104 0.640 0.620- 196 1.01 23 1.71
155 0.080 0.106 0.239- 197 1.00 24 1.69
156 0.936 0.639 0.738- 198 1.00 37 1.70
157 0.913 0.106 0.788- 199 1.00 38 1.69
158 0.098 0.639 0.956- 200 1.01 39 1.69
159 0.080 0.107 0.572- 201 1.00 40 1.69
160 0.267 0.639 0.070- 202 1.00 53 1.70
161 0.247 0.106 0.122- 203 1.00 54 1.69
162 0.427 0.640 0.288- 204 1.01 55 1.69
163 0.413 0.106 0.905- 205 1.00 56 1.69
164 0.267 0.640 0.408- 206 1.00 69 1.70
165 0.247 0.106 0.455- 207 1.00 70 1.69
166 0.444 0.655 0.592- 71 1.68
167 0.414 0.106 0.239- 209 1.00 72 1.69
168 0.272 0.641 0.749- 210 0.99 85 1.67
169 0.247 0.106 0.788- 211 1.00 86 1.69
170 0.434 0.639 0.957- 212 1.01 87 1.70
171 0.413 0.107 0.572- 213 1.00 88 1.69
172 0.600 0.640 0.072- 214 1.01 101 1.70
173 0.580 0.107 0.122- 215 1.00 102 1.69
174 0.773 0.640 0.286- 216 1.00 103 1.69
175 0.747 0.106 0.905- 217 1.00 104 1.69
176 0.603 0.638 0.401- 218 1.00 117 1.71
177 0.580 0.107 0.455- 219 1.00 118 1.69
178 0.765 0.636 0.623- 220 1.00 119 1.70
179 0.747 0.106 0.239- 221 1.00 120 1.69
180 0.596 0.639 0.741- 222 0.99 133 1.70
181 0.580 0.106 0.788- 223 1.00 134 1.69
182 0.765 0.640 0.954- 224 1.00 135 1.70
183 0.747 0.107 0.572- 225 1.00 136 1.69
184 0.589 0.821 0.395- 279 1.45 146 1.67
185 0.397 0.756 0.625- 271 1.43 147 1.63
186 0.700 0.820 0.606- 281 1.42 145 1.63
187 0.213 0.704 0.503- 208 1.00 277 1.46
188 0.646 0.744 0.322- 275 1.43 146 1.65
189 0.849 0.757 0.626- 269 1.44 145 1.65
190 0.866 0.641 0.030- 148 1.00
191 0.979 0.104 0.162- 149 1.00
192 0.047 0.643 0.325- 150 0.99
193 0.145 0.104 0.866- 151 1.00
194 0.875 0.640 0.364- 152 1.00
195 0.979 0.104 0.495- 153 1.00
196 0.041 0.642 0.662- 154 1.01
197 0.145 0.104 0.199- 155 1.00
198 0.870 0.641 0.699- 156 1.00
199 0.979 0.104 0.828- 157 1.00
200 0.033 0.642 0.996- 158 1.01
201 0.145 0.104 0.532- 159 1.00
202 0.201 0.642 0.031- 160 1.00
203 0.312 0.104 0.162- 161 1.00
204 0.358 0.643 0.325- 162 1.01
205 0.479 0.104 0.866- 163 1.00
206 0.239 0.668 0.434- 164 1.00
207 0.312 0.104 0.495- 165 1.00
208 0.211 0.684 0.550- 187 1.00
209 0.479 0.104 0.199- 167 1.00
210 0.220 0.643 0.701- 168 0.99
211 0.312 0.104 0.828- 169 1.00
212 0.368 0.642 0.996- 170 1.01
213 0.479 0.104 0.532- 171 1.00
214 0.535 0.642 0.032- 172 1.01
215 0.646 0.104 0.162- 173 1.00
216 0.707 0.643 0.325- 174 1.00
217 0.812 0.104 0.866- 175 1.00
218 0.536 0.641 0.363- 176 1.00
219 0.645 0.104 0.495- 177 1.00
220 0.698 0.637 0.662- 178 1.00
221 0.812 0.104 0.199- 179 1.00
222 0.524 0.646 0.712- 180 0.99
223 0.645 0.104 0.828- 181 1.00
224 0.700 0.642 0.994- 182 1.00
225 0.812 0.104 0.532- 183 1.00
226 0.792 0.761 0.748- 269 1.11
227 0.930 0.737 0.730- 269 1.10
228 0.952 0.811 0.792- 270 1.10
229 0.869 0.835 0.712- 270 1.10
230 0.006 0.812 0.690- 270 1.10
231 0.264 0.795 0.580- 271 1.11
232 0.222 0.747 0.638- 271 1.10
233 0.193 0.814 0.722- 272 1.10
234 0.342 0.828 0.709- 272 1.11
235 0.301 0.780 0.766- 272 1.11
236 0.292 0.768 0.466- 273 1.09
237 0.393 0.812 0.465- 273 1.10
238 0.270 0.811 0.341- 274 1.10
239 0.317 0.757 0.316- 274 1.10
240 0.416 0.802 0.314- 274 1.10
241 0.534 0.727 0.230- 275 1.10
242 0.555 0.784 0.242- 275 1.11
243 0.659 0.755 0.119- 276 1.10
244 0.741 0.719 0.182- 276 1.10
245 0.758 0.777 0.192- 276 1.10
246 0.034 0.704 0.519- 277 1.11
247 0.106 0.755 0.546- 277 1.10
248 0.992 0.760 0.420- 278 1.10
249 0.078 0.718 0.373- 278 1.10
250 0.142 0.770 0.401- 278 1.10
251 0.751 0.849 0.414- 279 1.11
252 0.715 0.838 0.309- 279 1.11
253 0.707 0.918 0.337- 280 1.10
254 0.604 0.908 0.417- 280 1.10
255 0.567 0.897 0.312- 280 1.10
256 0.562 0.847 0.542- 281 1.11
257 0.533 0.833 0.646- 281 1.11
258 0.673 0.890 0.694- 282 1.10
259 0.560 0.913 0.632- 282 1.10
260 0.702 0.904 0.590- 282 1.10
261 0.771 0.725 0.465- 266 1.10
262 0.812 0.780 0.448- 266 1.10
263 0.452 0.717 0.415- 267 1.10
264 0.655 0.698 0.607- 268 1.09
265 0.589 0.732 0.682- 268 1.10
266 0.743 0.759 0.472- 262 1.10 261 1.10 145 1.84 146 1.86
267 0.469 0.746 0.452- 263 1.10 273 1.56 147 1.92 146 1.93
268 0.611 0.729 0.617- 264 1.09 265 1.10 147 1.83 145 1.86
269 0.872 0.764 0.711- 227 1.10 226 1.11 189 1.44 270 1.52
270 0.928 0.808 0.727- 229 1.10 230 1.10 228 1.10 269 1.52
271 0.284 0.774 0.634- 232 1.10 231 1.11 185 1.43 272 1.52
272 0.280 0.801 0.712- 233 1.10 235 1.11 234 1.11 271 1.52
273 0.370 0.780 0.437- 236 1.09 237 1.10 274 1.53 267 1.56
274 0.342 0.788 0.347- 240 1.10 239 1.10 238 1.10 273 1.53
275 0.599 0.752 0.243- 241 1.10 242 1.11 188 1.43 276 1.52
276 0.695 0.751 0.180- 243 1.10 244 1.10 245 1.10 275 1.52
277 0.103 0.727 0.502- 247 1.10 246 1.11 187 1.46 278 1.51
278 0.079 0.745 0.418- 249 1.10 248 1.10 250 1.10 277 1.51
279 0.681 0.850 0.368- 251 1.11 252 1.11 184 1.45 280 1.52
280 0.637 0.896 0.358- 254 1.10 253 1.10 255 1.10 279 1.52
281 0.599 0.846 0.604- 256 1.11 257 1.11 186 1.42 282 1.51
282 0.635 0.891 0.632- 259 1.10 258 1.10 260 1.10 281 1.51
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)
0.923332710 0.341389550 0.138542570
0.923332710 0.404849010 0.055209240
0.089999380 0.341389550 0.221875900
0.089999380 0.404849010 0.971875900
0.925425510 0.595840470 0.135160280
0.920201650 0.149266980 0.055928920
0.091298380 0.597493800 0.219169180
0.086878210 0.149220670 0.971259740
0.922590610 0.214232430 0.137742540
0.922807160 0.531162330 0.054916160
0.089246150 0.214205930 0.222805860
0.089899680 0.531556140 0.971261810
0.923332710 0.468308470 0.138542570
0.923332710 0.277930090 0.055209240
0.089999380 0.468308470 0.221875900
0.089999380 0.277930090 0.971875900
0.923332710 0.341389550 0.471875900
0.923332710 0.404849010 0.388542570
0.089999380 0.341389550 0.555209240
0.089999380 0.404849010 0.305209240
0.929627240 0.595944190 0.471227690
0.920080580 0.149222460 0.389303520
0.096022060 0.595627740 0.556105420
0.086723000 0.149213910 0.304612490
0.922767460 0.214206820 0.471024100
0.925425460 0.531573490 0.388594650
0.089395850 0.214213190 0.556102390
0.091731340 0.532842900 0.303383400
0.923332710 0.468308470 0.471875900
0.923332710 0.277930090 0.388542570
0.089999380 0.468308470 0.555209240
0.089999380 0.277930090 0.305209240
0.923332710 0.341389550 0.805209240
0.923332710 0.404849010 0.721875900
0.089999380 0.341389550 0.888542570
0.089999380 0.404849010 0.638542570
0.927244730 0.596634240 0.804824500
0.920023570 0.149239310 0.722575200
0.092875720 0.596470310 0.890386740
0.086683900 0.149299220 0.637921070
0.923038290 0.214200490 0.804381970
0.924341490 0.531801720 0.722848510
0.089710980 0.214205680 0.889479900
0.092095400 0.531604200 0.639105420
0.923332710 0.468308470 0.805209240
0.923332710 0.277930090 0.721875900
0.089999380 0.468308470 0.888542570
0.089999380 0.277930090 0.638542570
0.256666040 0.341389550 0.138542570
0.256666040 0.404849010 0.055209240
0.423332710 0.341389550 0.221875900
0.423332710 0.404849010 0.971875900
0.258721560 0.596534860 0.136303420
0.253524550 0.149246540 0.055928850
0.424042160 0.597048870 0.221940290
0.420205600 0.149208700 0.971268760
0.255906280 0.214219660 0.137709000
0.256737170 0.531500050 0.055851750
0.422535670 0.214214120 0.222803700
0.424125110 0.531159020 0.972578280
0.256666040 0.468308470 0.138542570
0.256666040 0.277930090 0.055209240
0.423332710 0.468308470 0.221875900
0.423332710 0.277930090 0.971875900
0.256666040 0.341389550 0.471875900
0.256666040 0.404849010 0.388542570
0.423332710 0.341389550 0.555209240
0.423332710 0.404849010 0.305209240
0.264520600 0.596452410 0.472600360
0.253404920 0.149244790 0.389265590
0.433309720 0.604045460 0.553068040
0.420069060 0.149229600 0.304611500
0.256062430 0.214216880 0.471023280
0.257946810 0.532466520 0.389098370
0.422768970 0.214251120 0.555989820
0.424137100 0.532016900 0.303650350
0.256666040 0.468308470 0.471875900
0.256666040 0.277930090 0.388542570
0.423332710 0.468308470 0.555209240
0.423332710 0.277930090 0.305209240
0.256666040 0.341389550 0.805209240
0.256666040 0.404849010 0.721875900
0.423332710 0.341389550 0.888542570
0.423332710 0.404849010 0.638542570
0.260334720 0.596829420 0.807400030
0.253354650 0.149245450 0.722575540
0.425891680 0.595805390 0.892069640
0.420025130 0.149354150 0.637925620
0.256371550 0.214198020 0.804393780
0.259631010 0.532549810 0.723283170
0.423042890 0.214195160 0.889499230
0.425565400 0.535537380 0.636632570
0.256666040 0.468308470 0.805209240
0.256666040 0.277930090 0.721875900
0.423332710 0.468308470 0.888542570
0.423332710 0.277930090 0.638542570
0.589999380 0.341389550 0.138542570
0.589999380 0.404849010 0.055209240
0.756666040 0.341389550 0.221875900
0.756666040 0.404849010 0.971875900
0.592552700 0.597217560 0.138713970
0.586865640 0.149269880 0.055927430
0.761121400 0.596577740 0.221425200
0.753550850 0.149239670 0.971257270
0.589252910 0.214235900 0.137752130
0.590674610 0.532066080 0.057014830
0.755897850 0.214213400 0.222824390
0.756459130 0.531777480 0.970814240
0.589999380 0.468308470 0.138542570
0.589999380 0.277930090 0.055209240
0.756666040 0.468308470 0.221875900
0.756666040 0.277930090 0.971875900
0.589999380 0.341389550 0.471875900
0.589999380 0.404849010 0.388542570
0.756666040 0.341389550 0.555209240
0.756666040 0.404849010 0.305209240
0.596103740 0.595252850 0.467572900
0.586743460 0.149254030 0.389280600
0.761392910 0.594866200 0.554180620
0.753408650 0.149231940 0.304629080
0.589495570 0.214221020 0.471002430
0.592089660 0.530877930 0.387075600
0.756102970 0.214218980 0.556106060
0.758797070 0.531770560 0.303478860
0.589999380 0.468308470 0.471875900
0.589999380 0.277930090 0.388542570
0.756666040 0.468308470 0.555209240
0.756666040 0.277930090 0.305209240
0.589999380 0.341389550 0.805209240
0.589999380 0.404849010 0.721875900
0.756666040 0.341389550 0.888542570
0.756666040 0.404849010 0.638542570
0.591153530 0.595343230 0.806820780
0.586717820 0.149241950 0.722568500
0.759567340 0.596678200 0.888867810
0.753364740 0.149313070 0.637905830
0.589673020 0.214194570 0.804377510
0.590210750 0.531578040 0.722704620
0.756364960 0.214214650 0.889455790
0.757599800 0.531230490 0.638125320
0.589999380 0.468308470 0.805209240
0.589999380 0.277930090 0.721875900
0.756666040 0.468308470 0.888542570
0.756666040 0.277930090 0.638542570
0.724370810 0.768333490 0.582361010
0.612327740 0.767772520 0.409026970
0.473316960 0.725402270 0.562940620
0.931272250 0.639005530 0.070004440
0.913485110 0.106490370 0.121756670
0.094066390 0.643071800 0.274585800
0.080090850 0.106444650 0.905454130
0.937214680 0.638792780 0.405976540
0.913472960 0.106451490 0.455157620
0.104186600 0.639613090 0.620215570
0.080160910 0.106465100 0.238732940
0.935818470 0.639247530 0.738277160
0.913376310 0.106426930 0.788308120
0.098449590 0.639472330 0.955716270
0.080076960 0.106532470 0.572047340
0.266732560 0.639387160 0.070461580
0.246820660 0.106478260 0.121766510
0.426840970 0.639757330 0.287934320
0.413455820 0.106431260 0.905462420
0.267067200 0.640153170 0.408358490
0.246797340 0.106496430 0.455171410
0.443782160 0.655119200 0.591549400
0.413516530 0.106482350 0.238729820
0.271581790 0.641339030 0.748742690
0.246762550 0.106415290 0.788275640
0.434321500 0.639004340 0.956897730
0.413425310 0.106616640 0.571986680
0.599963170 0.639809710 0.072440430
0.580193090 0.106507720 0.121784580
0.772533270 0.639569010 0.286188740
0.746745560 0.106462070 0.905455640
0.603414090 0.638251310 0.401189720
0.580143140 0.106501660 0.455189390
0.764861220 0.636487670 0.623463830
0.746864540 0.106492030 0.238718620
0.595999980 0.638549270 0.741316870
0.580057310 0.106406970 0.788260090
0.765169700 0.639807080 0.954051710
0.746744500 0.106556130 0.572008460
0.588536640 0.821342610 0.395481960
0.396935610 0.755869380 0.624572540
0.700266670 0.819584850 0.606127630
0.213117330 0.704322070 0.502804860
0.645917830 0.743777720 0.322022380
0.848748730 0.757308300 0.626151450
0.866043580 0.641476740 0.030115070
0.978812520 0.104208360 0.161563630
0.046791680 0.643255970 0.324844100
0.145374740 0.104126970 0.865644270
0.874876600 0.640468650 0.363674330
0.978778890 0.104218920 0.495011530
0.041431410 0.641549670 0.662328040
0.145471340 0.104232470 0.198885920
0.870352710 0.641119710 0.698554890
0.978674750 0.104146880 0.828124540
0.033023930 0.641567260 0.995725170
0.145423190 0.104278590 0.532241840
0.200908070 0.641948720 0.030983530
0.312141200 0.104201460 0.161579490
0.357805390 0.642658560 0.324630300
0.478729890 0.104129490 0.865636210
0.238887440 0.667821350 0.433819250
0.312109720 0.104280290 0.495027650
0.210898350 0.684056110 0.550433480
0.478822020 0.104267690 0.198873950
0.219945540 0.642731740 0.700953990
0.312040010 0.104145380 0.828111490
0.368379320 0.641546100 0.996472690
0.478794680 0.104363320 0.532187840
0.534676900 0.641657460 0.032258720
0.645514530 0.104249990 0.161606520
0.706735730 0.643293520 0.325176150
0.812026120 0.104148010 0.865634760
0.535782860 0.640698680 0.363441700
0.645454960 0.104294230 0.495054490
0.698273270 0.637030130 0.662421260
0.812173940 0.104292790 0.198859100
0.524350580 0.646382910 0.712200550
0.645336750 0.104137420 0.828095870
0.700313440 0.641859800 0.994290580
0.812115940 0.104292970 0.532223730
0.792075600 0.760675040 0.747851550
0.929531750 0.736881790 0.729681450
0.951934500 0.810590810 0.791869230
0.868565360 0.834886980 0.711663920
0.005893340 0.811555760 0.689698630
0.264260880 0.794761690 0.580489680
0.222212410 0.746718060 0.637699540
0.192733920 0.814336900 0.721692840
0.341791790 0.828489950 0.708883440
0.301093910 0.780264290 0.765789250
0.292179850 0.768216870 0.466448670
0.392548770 0.811740390 0.465128670
0.270295070 0.811312210 0.340923220
0.317040350 0.757293770 0.316054380
0.415874070 0.802270250 0.314169090
0.533559980 0.726549210 0.229584420
0.554616840 0.784170450 0.241795680
0.658784690 0.755344000 0.118689480
0.740680360 0.719287900 0.182001490
0.757707580 0.777265380 0.191778480
0.033971950 0.704232360 0.519090820
0.105665740 0.754883910 0.545649980
0.992393110 0.759943720 0.419788020
0.077670000 0.717976700 0.372631730
0.141732060 0.770162680 0.400765940
0.751050520 0.848752380 0.413692460
0.715089790 0.837722460 0.308874090
0.706889980 0.917910120 0.337044290
0.604140620 0.908344850 0.417008330
0.567049760 0.897390970 0.312387380
0.562086340 0.847060270 0.542241230
0.532834390 0.832543200 0.646149140
0.672579100 0.890112470 0.694165170
0.559759030 0.913081570 0.631755230
0.701960060 0.904274880 0.590367940
0.771340600 0.724945920 0.464650390
0.812002300 0.780258810 0.447804840
0.452344880 0.716715490 0.414588510
0.655415750 0.697725650 0.607380740
0.588563900 0.732255620 0.681535560
0.743293790 0.759165890 0.472120320
0.468693090 0.745980020 0.452339370
0.611352060 0.728973000 0.616807900
0.871773740 0.763778270 0.711280210
0.927732220 0.807999550 0.727093710
0.284212450 0.774177090 0.634445350
0.280005710 0.800936260 0.712472510
0.370455890 0.780092400 0.436804970
0.342424800 0.787942540 0.346743070
0.598698200 0.751995420 0.242780230
0.694956960 0.750891200 0.180085890
0.103089710 0.727428070 0.501979240
0.078504670 0.744668230 0.417537150
0.680724730 0.849625260 0.367976860
0.636817500 0.896196530 0.358048420
0.599089590 0.846090240 0.604490900
0.635425250 0.891428900 0.632233630
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
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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)
0.92333271 0.34138955 0.13854257
0.92333271 0.40484901 0.05520924
0.08999938 0.34138955 0.22187590
0.08999938 0.40484901 0.97187590
0.92542551 0.59584047 0.13516028
0.92020165 0.14926698 0.05592892
0.09129838 0.59749380 0.21916918
0.08687821 0.14922067 0.97125974
0.92259061 0.21423243 0.13774254
0.92280716 0.53116233 0.05491616
0.08924615 0.21420593 0.22280586
0.08989968 0.53155614 0.97126181
0.92333271 0.46830847 0.13854257
0.92333271 0.27793009 0.05520924
0.08999938 0.46830847 0.22187590
0.08999938 0.27793009 0.97187590
0.92333271 0.34138955 0.47187590
0.92333271 0.40484901 0.38854257
0.08999938 0.34138955 0.55520924
0.08999938 0.40484901 0.30520924
0.92962724 0.59594419 0.47122769
0.92008058 0.14922246 0.38930352
0.09602206 0.59562774 0.55610542
0.08672300 0.14921391 0.30461249
0.92276746 0.21420682 0.47102410
0.92542546 0.53157349 0.38859465
0.08939585 0.21421319 0.55610239
0.09173134 0.53284290 0.30338340
0.92333271 0.46830847 0.47187590
0.92333271 0.27793009 0.38854257
0.08999938 0.46830847 0.55520924
0.08999938 0.27793009 0.30520924
0.92333271 0.34138955 0.80520924
0.92333271 0.40484901 0.72187590
0.08999938 0.34138955 0.88854257
0.08999938 0.40484901 0.63854257
0.92724473 0.59663424 0.80482450
0.92002357 0.14923931 0.72257520
0.09287572 0.59647031 0.89038674
0.08668390 0.14929922 0.63792107
0.92303829 0.21420049 0.80438197
0.92434149 0.53180172 0.72284851
0.08971098 0.21420568 0.88947990
0.09209540 0.53160420 0.63910542
0.92333271 0.46830847 0.80520924
0.92333271 0.27793009 0.72187590
0.08999938 0.46830847 0.88854257
0.08999938 0.27793009 0.63854257
0.25666604 0.34138955 0.13854257
0.25666604 0.40484901 0.05520924
0.42333271 0.34138955 0.22187590
0.42333271 0.40484901 0.97187590
0.25872156 0.59653486 0.13630342
0.25352455 0.14924654 0.05592885
0.42404216 0.59704887 0.22194029
0.42020560 0.14920870 0.97126876
0.25590628 0.21421966 0.13770900
0.25673717 0.53150005 0.05585175
0.42253567 0.21421412 0.22280370
0.42412511 0.53115902 0.97257828
0.25666604 0.46830847 0.13854257
0.25666604 0.27793009 0.05520924
0.42333271 0.46830847 0.22187590
0.42333271 0.27793009 0.97187590
0.25666604 0.34138955 0.47187590
0.25666604 0.40484901 0.38854257
0.42333271 0.34138955 0.55520924
0.42333271 0.40484901 0.30520924
0.26452060 0.59645241 0.47260036
0.25340492 0.14924479 0.38926559
0.43330972 0.60404546 0.55306804
0.42006906 0.14922960 0.30461150
0.25606243 0.21421688 0.47102328
0.25794681 0.53246652 0.38909837
0.42276897 0.21425112 0.55598982
0.42413710 0.53201690 0.30365035
0.25666604 0.46830847 0.47187590
0.25666604 0.27793009 0.38854257
0.42333271 0.46830847 0.55520924
0.42333271 0.27793009 0.30520924
0.25666604 0.34138955 0.80520924
0.25666604 0.40484901 0.72187590
0.42333271 0.34138955 0.88854257
0.42333271 0.40484901 0.63854257
0.26033472 0.59682942 0.80740003
0.25335465 0.14924545 0.72257554
0.42589168 0.59580539 0.89206964
0.42002513 0.14935415 0.63792562
0.25637155 0.21419802 0.80439378
0.25963101 0.53254981 0.72328317
0.42304289 0.21419516 0.88949923
0.42556540 0.53553738 0.63663257
0.25666604 0.46830847 0.80520924
0.25666604 0.27793009 0.72187590
0.42333271 0.46830847 0.88854257
0.42333271 0.27793009 0.63854257
0.58999938 0.34138955 0.13854257
0.58999938 0.40484901 0.05520924
0.75666604 0.34138955 0.22187590
0.75666604 0.40484901 0.97187590
0.59255270 0.59721756 0.13871397
0.58686564 0.14926988 0.05592743
0.76112140 0.59657774 0.22142520
0.75355085 0.14923967 0.97125727
0.58925291 0.21423590 0.13775213
0.59067461 0.53206608 0.05701483
0.75589785 0.21421340 0.22282439
0.75645913 0.53177748 0.97081424
0.58999938 0.46830847 0.13854257
0.58999938 0.27793009 0.05520924
0.75666604 0.46830847 0.22187590
0.75666604 0.27793009 0.97187590
0.58999938 0.34138955 0.47187590
0.58999938 0.40484901 0.38854257
0.75666604 0.34138955 0.55520924
0.75666604 0.40484901 0.30520924
0.59610374 0.59525285 0.46757290
0.58674346 0.14925403 0.38928060
0.76139291 0.59486620 0.55418062
0.75340865 0.14923194 0.30462908
0.58949557 0.21422102 0.47100243
0.59208966 0.53087793 0.38707560
0.75610297 0.21421898 0.55610606
0.75879707 0.53177056 0.30347886
0.58999938 0.46830847 0.47187590
0.58999938 0.27793009 0.38854257
0.75666604 0.46830847 0.55520924
0.75666604 0.27793009 0.30520924
0.58999938 0.34138955 0.80520924
0.58999938 0.40484901 0.72187590
0.75666604 0.34138955 0.88854257
0.75666604 0.40484901 0.63854257
0.59115353 0.59534323 0.80682078
0.58671782 0.14924195 0.72256850
0.75956734 0.59667820 0.88886781
0.75336474 0.14931307 0.63790583
0.58967302 0.21419457 0.80437751
0.59021075 0.53157804 0.72270462
0.75636496 0.21421465 0.88945579
0.75759980 0.53123049 0.63812532
0.58999938 0.46830847 0.80520924
0.58999938 0.27793009 0.72187590
0.75666604 0.46830847 0.88854257
0.75666604 0.27793009 0.63854257
0.72437081 0.76833349 0.58236101
0.61232774 0.76777252 0.40902697
0.47331696 0.72540227 0.56294062
0.93127225 0.63900553 0.07000444
0.91348511 0.10649037 0.12175667
0.09406639 0.64307180 0.27458580
0.08009085 0.10644465 0.90545413
0.93721468 0.63879278 0.40597654
0.91347296 0.10645149 0.45515762
0.10418660 0.63961309 0.62021557
0.08016091 0.10646510 0.23873294
0.93581847 0.63924753 0.73827716
0.91337631 0.10642693 0.78830812
0.09844959 0.63947233 0.95571627
0.08007696 0.10653247 0.57204734
0.26673256 0.63938716 0.07046158
0.24682066 0.10647826 0.12176651
0.42684097 0.63975733 0.28793432
0.41345582 0.10643126 0.90546242
0.26706720 0.64015317 0.40835849
0.24679734 0.10649643 0.45517141
0.44378216 0.65511920 0.59154940
0.41351653 0.10648235 0.23872982
0.27158179 0.64133903 0.74874269
0.24676255 0.10641529 0.78827564
0.43432150 0.63900434 0.95689773
0.41342531 0.10661664 0.57198668
0.59996317 0.63980971 0.07244043
0.58019309 0.10650772 0.12178458
0.77253327 0.63956901 0.28618874
0.74674556 0.10646207 0.90545564
0.60341409 0.63825131 0.40118972
0.58014314 0.10650166 0.45518939
0.76486122 0.63648767 0.62346383
0.74686454 0.10649203 0.23871862
0.59599998 0.63854927 0.74131687
0.58005731 0.10640697 0.78826009
0.76516970 0.63980708 0.95405171
0.74674450 0.10655613 0.57200846
0.58853664 0.82134261 0.39548196
0.39693561 0.75586938 0.62457254
0.70026667 0.81958485 0.60612763
0.21311733 0.70432207 0.50280486
0.64591783 0.74377772 0.32202238
0.84874873 0.75730830 0.62615145
0.86604358 0.64147674 0.03011507
0.97881252 0.10420836 0.16156363
0.04679168 0.64325597 0.32484410
0.14537474 0.10412697 0.86564427
0.87487660 0.64046865 0.36367433
0.97877889 0.10421892 0.49501153
0.04143141 0.64154967 0.66232804
0.14547134 0.10423247 0.19888592
0.87035271 0.64111971 0.69855489
0.97867475 0.10414688 0.82812454
0.03302393 0.64156726 0.99572517
0.14542319 0.10427859 0.53224184
0.20090807 0.64194872 0.03098353
0.31214120 0.10420146 0.16157949
0.35780539 0.64265856 0.32463030
0.47872989 0.10412949 0.86563621
0.23888744 0.66782135 0.43381925
0.31210972 0.10428029 0.49502765
0.21089835 0.68405611 0.55043348
0.47882202 0.10426769 0.19887395
0.21994554 0.64273174 0.70095399
0.31204001 0.10414538 0.82811149
0.36837932 0.64154610 0.99647269
0.47879468 0.10436332 0.53218784
0.53467690 0.64165746 0.03225872
0.64551453 0.10424999 0.16160652
0.70673573 0.64329352 0.32517615
0.81202612 0.10414801 0.86563476
0.53578286 0.64069868 0.36344170
0.64545496 0.10429423 0.49505449
0.69827327 0.63703013 0.66242126
0.81217394 0.10429279 0.19885910
0.52435058 0.64638291 0.71220055
0.64533675 0.10413742 0.82809587
0.70031344 0.64185980 0.99429058
0.81211594 0.10429297 0.53222373
0.79207560 0.76067504 0.74785155
0.92953175 0.73688179 0.72968145
0.95193450 0.81059081 0.79186923
0.86856536 0.83488698 0.71166392
0.00589334 0.81155576 0.68969863
0.26426088 0.79476169 0.58048968
0.22221241 0.74671806 0.63769954
0.19273392 0.81433690 0.72169284
0.34179179 0.82848995 0.70888344
0.30109391 0.78026429 0.76578925
0.29217985 0.76821687 0.46644867
0.39254877 0.81174039 0.46512867
0.27029507 0.81131221 0.34092322
0.31704035 0.75729377 0.31605438
0.41587407 0.80227025 0.31416909
0.53355998 0.72654921 0.22958442
0.55461684 0.78417045 0.24179568
0.65878469 0.75534400 0.11868948
0.74068036 0.71928790 0.18200149
0.75770758 0.77726538 0.19177848
0.03397195 0.70423236 0.51909082
0.10566574 0.75488391 0.54564998
0.99239311 0.75994372 0.41978802
0.07767000 0.71797670 0.37263173
0.14173206 0.77016268 0.40076594
0.75105052 0.84875238 0.41369246
0.71508979 0.83772246 0.30887409
0.70688998 0.91791012 0.33704429
0.60414062 0.90834485 0.41700833
0.56704976 0.89739097 0.31238738
0.56208634 0.84706027 0.54224123
0.53283439 0.83254320 0.64614914
0.67257910 0.89011247 0.69416517
0.55975903 0.91308157 0.63175523
0.70196006 0.90427488 0.59036794
0.77134060 0.72494592 0.46465039
0.81200230 0.78025881 0.44780484
0.45234488 0.71671549 0.41458851
0.65541575 0.69772565 0.60738074
0.58856390 0.73225562 0.68153556
0.74329379 0.75916589 0.47212032
0.46869309 0.74598002 0.45233937
0.61135206 0.72897300 0.61680790
0.87177374 0.76377827 0.71128021
0.92773222 0.80799955 0.72709371
0.28421245 0.77417709 0.63444535
0.28000571 0.80093626 0.71247251
0.37045589 0.78009240 0.43680497
0.34242480 0.78794254 0.34674307
0.59869820 0.75199542 0.24278023
0.69495696 0.75089120 0.18008589
0.10308971 0.72742807 0.50197924
0.07850467 0.74466823 0.41753715
0.68072473 0.84962526 0.36797686
0.63681750 0.89619653 0.35804842
0.59908959 0.84609024 0.60449090
0.63542525 0.89142890 0.63223363
position of ions in cartesian coordinates (Angst):
10.71138887 10.40136122 2.27293079
10.71138887 12.33482628 0.90576334
1.04406391 10.40136122 3.64009823
1.04406391 12.33482628 15.94460573
10.73566700 18.15390060 2.21744091
10.67506610 4.54782455 0.91757042
1.05913333 18.20427380 3.59569176
1.00785587 4.54641359 15.93449701
10.70277992 6.52717369 2.25980549
10.70529207 16.18330514 0.90095507
1.03532584 6.52636630 3.65535517
1.04290731 16.19530364 15.93453097
10.71138887 14.26829134 2.27293079
10.71138887 8.46789616 0.90576334
1.04406391 14.26829134 3.64009823
1.04406391 8.46789616 15.94460573
10.71138887 10.40136122 7.74160073
10.71138887 12.33482628 6.37443329
1.04406391 10.40136122 9.10876834
1.04406391 12.33482628 5.00726584
10.78441039 18.15706072 7.73096619
10.67366159 4.54646813 6.38691744
1.11393175 18.14741921 9.12347108
1.00605531 4.54620763 4.99747556
10.70483152 6.52639341 7.72762609
10.73566642 16.19583225 6.37528771
1.03706248 6.52658749 9.12342137
1.06415601 16.23450828 4.97731109
10.71138887 14.26829134 7.74160073
10.71138887 8.46789616 6.37443329
1.04406391 14.26829134 9.10876834
1.04406391 8.46789616 5.00726584
10.71138887 10.40136122 13.21027084
10.71138887 12.33482628 11.84310323
1.04406391 10.40136122 14.57743829
1.04406391 12.33482628 10.47593579
10.75677139 18.17808497 13.20395880
10.67300023 4.54698151 11.85457596
1.07743172 18.17309039 14.60769376
1.00560172 4.54880683 10.46573945
10.70797336 6.52620055 13.19669864
10.72309151 16.20278590 11.85905988
1.04071824 6.52635868 14.59281613
1.06837940 16.19676792 10.48516991
10.71138887 14.26829134 13.21027084
10.71138887 8.46789616 11.84310323
1.04406391 14.26829134 14.57743829
1.04406391 8.46789616 10.47593579
2.97752883 10.40136122 2.27293079
2.97752883 12.33482628 0.90576334
4.91099387 10.40136122 3.64009823
4.91099387 12.33482628 15.94460573
3.00137449 18.17505708 2.23619527
2.94108506 4.54720179 0.91756927
4.91922405 18.19071780 3.64115462
4.87471692 4.54604889 15.93464499
2.96871501 6.52678462 2.25925523
2.97835399 16.19359470 0.91630437
4.90174758 6.52661583 3.65531973
4.92018633 16.18320430 15.95612899
2.97752883 14.26829134 2.27293079
2.97752883 8.46789616 0.90576334
4.91099387 14.26829134 3.64009823
4.91099387 8.46789616 15.94460573
2.97752883 10.40136122 7.74160073
2.97752883 12.33482628 6.37443329
4.91099387 10.40136122 9.10876834
4.91099387 12.33482628 5.00726584
3.06864793 18.17254502 7.75348623
2.93969726 4.54714847 6.38629516
5.02673507 18.40388794 9.07363979
4.87313295 4.54668567 4.99745932
2.97052648 6.52669992 7.72761264
2.99238677 16.22304084 6.38355175
4.90445404 6.52774313 9.12157455
4.92032543 16.20934194 4.98169068
2.97752883 14.26829134 7.74160073
2.97752883 8.46789616 6.37443329
4.91099387 14.26829134 9.10876834
4.91099387 8.46789616 5.00726584
2.97752883 10.40136122 13.21027084
2.97752883 12.33482628 11.84310323
4.91099387 10.40136122 14.57743829
4.91099387 12.33482628 10.47593579
3.02008842 18.18403166 13.24621297
2.93911409 4.54716858 11.85458153
4.94067994 18.15283180 14.63530343
4.87262333 4.55048042 10.46581410
2.97411251 6.52612530 13.19689240
3.01192482 16.22557850 11.86619092
4.90763173 6.52603816 14.59313326
4.93689484 16.31660294 10.44460031
2.97752883 14.26829134 13.21027084
2.97752883 8.46789616 11.84310323
4.91099387 14.26829134 14.57743829
4.91099387 8.46789616 10.47593579
6.84445891 10.40136122 2.27293079
6.84445891 12.33482628 0.90576334
8.77792383 10.40136122 3.64009823
8.77792383 12.33482628 15.94460573
6.87407944 18.19585740 2.27574278
6.80810505 4.54791291 0.91754598
8.82960953 18.17636354 3.63270405
8.74178517 4.54699248 15.93445648
6.83579927 6.52727942 2.25996282
6.85229211 16.21084035 0.93538587
8.76901222 6.52659389 3.65565917
8.77552351 16.20204736 15.92718813
6.84445891 14.26829134 2.27293079
6.84445891 8.46789616 0.90576334
8.77792383 14.26829134 3.64009823
8.77792383 8.46789616 15.94460573
6.84445891 10.40136122 7.74160073
6.84445891 12.33482628 6.37443329
8.77792383 10.40136122 9.10876834
8.77792383 12.33482628 5.00726584
6.91527431 18.13599716 7.67100567
6.80668766 4.54742999 6.38654142
8.83275926 18.12421682 9.09189279
8.74013553 4.54675696 4.99774773
6.83861431 6.52682606 7.72727058
6.86870781 16.17464013 6.35036616
8.77139177 6.52676390 9.12348158
8.80264546 16.20183653 4.97887721
6.84445891 14.26829134 7.74160073
6.84445891 8.46789616 6.37443329
8.77792383 14.26829134 9.10876834
8.77792383 8.46789616 5.00726584
6.84445891 10.40136122 13.21027084
6.84445891 12.33482628 11.84310323
8.77792383 10.40136122 14.57743829
8.77792383 12.33482628 10.47593579
6.85784796 18.13875084 13.23670978
6.80639022 4.54706194 11.85446604
8.81158120 18.17942433 14.58277418
8.73962614 4.54922881 10.46548943
6.84067287 6.52602018 13.19662547
6.84691097 16.19597088 11.85669922
8.77443106 6.52663198 14.59242059
8.78875618 16.18538182 10.46909038
6.84445891 14.26829134 13.21027084
6.84445891 8.46789616 11.84310323
8.77792383 14.26829134 14.57743829
8.77792383 8.46789616 10.47593579
8.40327365 23.40936964 9.55422055
7.10348552 23.39227816 6.71050056
5.49085066 22.10135325 9.23560944
10.80349381 19.46904157 1.14849354
10.59714893 3.24451878 1.99754115
1.09124444 19.59293154 4.50485738
0.92911713 3.24312579 14.85488951
10.87243069 19.46255956 6.66045518
10.59700798 3.24333419 7.46732047
1.20864687 19.48755253 10.17526284
0.92992988 3.24374886 3.91665500
10.85623355 19.47641475 12.11218247
10.59588676 3.24258590 12.93299090
1.14209302 19.48326390 15.67949068
0.92895600 3.24580147 9.38501438
3.09430841 19.48066896 1.15599339
2.86331464 3.24414981 1.99770258
4.95169246 19.49194720 4.72385333
4.79641414 3.24271783 14.85502552
3.09819050 19.50400754 6.69953347
2.86304411 3.24470341 7.46754670
5.14822364 19.95998835 9.70496537
4.79711843 3.24427442 3.91660381
3.15056331 19.54013799 12.28388006
2.86264052 3.24223126 12.93245803
5.03847251 19.46900531 15.69887373
4.79606020 3.24836593 9.38401919
6.96004674 19.49354310 1.18845842
6.73069820 3.24504739 1.99799904
8.96199623 19.48620952 4.69521533
8.66283842 3.24365654 14.85491428
7.00008014 19.44606220 6.58192256
6.73011874 3.24486276 7.46784168
8.87299439 19.39232811 10.22855383
8.66421869 3.24456935 3.91642007
6.91407061 19.45514036 12.16205198
6.72912304 3.24197777 12.93220292
8.87657300 19.49346297 15.65218189
8.66282613 3.24652233 9.38437651
6.82748997 25.02443667 6.48828099
4.60476666 23.02961663 10.24674334
8.12364658 24.97088173 9.94413596
2.47232939 21.45908762 8.24902156
7.49315710 22.66121132 5.28310239
9.84615578 23.07345724 10.27264695
10.04678970 19.54433370 0.49406814
11.35499849 3.17499113 2.65061453
0.54282045 19.59854278 5.32939555
1.68646183 3.17251137 14.20176855
10.14925971 19.51361950 5.96644469
11.35460836 3.17531287 8.12116411
0.48063709 19.54655571 10.86616045
1.68758247 3.17572571 3.26292439
10.09677901 19.53345581 11.46049851
11.35340025 3.17311798 13.58621948
0.38310368 19.54709164 16.33587710
1.68702389 3.17713088 8.73196495
2.33069233 19.55871386 0.50831610
3.62108451 3.17478091 2.65087473
4.15082519 19.58034106 5.32588795
5.55364492 3.17258815 14.20163632
2.77128303 20.34699390 7.11724295
3.62071932 3.17718268 8.12142858
2.44658747 20.84163002 9.03041718
5.55471370 3.17679878 3.26272801
2.55154202 19.58257069 11.49985817
3.61991063 3.17307228 13.58600539
4.27349113 19.54644694 16.34814092
5.55439654 3.17971241 8.73107902
6.20267443 19.54983983 0.52923688
7.48847850 3.17625951 2.65131818
8.19869279 19.59968685 5.33484317
9.42014449 3.17315241 14.20161253
6.21550444 19.52062799 5.96262816
7.48778745 3.17760740 8.12186891
8.10052157 19.40885563 10.86768982
9.42185932 3.17756352 3.26248438
6.08288096 19.69381351 11.68436935
7.48641612 3.17282975 13.58574912
8.12418915 19.55600467 16.31234120
9.42118648 3.17756901 8.73166784
9.18870270 23.17603413 12.26926001
10.78330263 22.45110805 11.97116117
11.04319223 24.69685383 12.99141451
10.07604434 25.43710274 11.67556539
0.06836740 24.72625366 11.31520262
3.06563497 24.21457664 9.52351949
2.57783950 22.75079677 10.46210503
2.23586573 24.81098865 11.84009995
3.96505478 25.24219982 11.62994881
3.49292722 23.77287391 12.56354609
3.38951708 23.40581649 7.65256154
4.55387585 24.73187892 7.63090561
3.13563635 24.71883325 5.59318976
3.67791852 23.07301454 5.18519132
4.82446775 24.44334534 5.15426123
6.18971728 22.13629790 3.76656429
6.43399349 23.89188570 3.96690234
7.64242284 23.01360950 1.94722080
8.59247731 21.91506234 2.98591826
8.79000652 23.68150396 3.14631966
0.39410146 21.45635436 8.51620918
1.22580606 22.99959160 8.95193903
11.51254407 23.15375248 6.88704645
0.90103336 21.87511306 6.11339989
1.64420386 23.46510089 6.57497002
8.71277936 25.85954986 6.78704264
8.29560648 25.52349335 5.06739141
8.20048221 27.96662852 5.52955199
7.00850846 27.67519655 6.84144283
6.57822519 27.34145680 5.12503048
6.52064559 25.80799513 8.89601504
6.18129986 25.36569311 10.60072925
7.80244890 27.11969750 11.38848072
6.49364696 27.81951361 10.36458262
8.14329124 27.55119385 9.68558233
8.94816032 22.08744931 7.62305894
9.41986816 23.77270695 7.34669068
5.24755796 21.83668687 6.80174324
7.60334048 21.25810974 9.96469449
6.82780621 22.31015920 11.18127921
8.62279517 23.13005377 7.74561069
5.43721011 22.72831037 7.42108423
7.09216686 22.21014525 10.11935658
10.11326409 23.27058247 11.66927024
10.76242666 24.61790405 11.92870668
3.29708895 23.58741081 10.40871676
3.24828744 24.40270171 11.68883112
4.29758098 23.76763682 7.16622671
3.97239820 24.00681268 5.68867027
6.94537209 22.91158590 3.98305488
8.06204975 22.87794283 2.95449091
1.19592208 22.16307476 8.23547643
0.91071619 22.68834312 6.85011866
7.89694464 25.88614453 6.03703204
7.38758609 27.30506494 5.87414596
6.94991252 25.77844053 9.91728375
7.37143489 27.15980613 10.37243126
--------------------------------------------------------------------------------------------------------
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 1020891. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 24947. 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 1339
Maximum index for augmentation-charges 1366 (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) : 0.4714694E+04 (-0.3418549E+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 = 30746.51665044
-Hartree energ DENC = -65395.40920392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.99916357
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = -0.02291051
eigenvalues EBANDS = -560.61199495
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4714.69396706 eV
energy without entropy = 4714.71687757 energy(sigma->0) = 4714.70160389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3171
total energy-change (2. order) :-0.5602428E+04 (-0.5352957E+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 = 30746.51665044
-Hartree energ DENC = -65395.40920392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.99916357
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = 0.01346317
eigenvalues EBANDS = -6163.07642628
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -887.73409060 eV
energy without entropy = -887.74755377 energy(sigma->0) = -887.73857832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3009
total energy-change (2. order) :-0.7319971E+03 (-0.7234302E+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 = 30746.51665044
-Hartree energ DENC = -65395.40920392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.99916357
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = 0.01304255
eigenvalues EBANDS = -6895.07315132
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1619.73123626 eV
energy without entropy = -1619.74427881 energy(sigma->0) = -1619.73558378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3180
total energy-change (2. order) :-0.3326814E+02 (-0.3313116E+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 = 30746.51665044
-Hartree energ DENC = -65395.40920392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.99916357
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = 0.01301890
eigenvalues EBANDS = -6928.34126490
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1652.99937348 eV
energy without entropy = -1653.01239239 energy(sigma->0) = -1653.00371312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3432
total energy-change (2. order) :-0.1240576E+01 (-0.1239833E+01)
number of electron 984.0000148 magnetization
augmentation part 2.5157996 magnetization
Broyden mixing:
rms(total) = 0.70613E+01 rms(broyden)= 0.70565E+01
rms(prec ) = 0.72671E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 30746.51665044
-Hartree energ DENC = -65395.40920392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.99916357
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = 0.01302041
eigenvalues EBANDS = -6929.58184252
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1654.23994959 eV
energy without entropy = -1654.25297000 energy(sigma->0) = -1654.24428973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3270
total energy-change (2. order) : 0.9384700E+02 (-0.3280629E+02)
number of electron 984.0000092 magnetization
augmentation part -1.7643782 magnetization
Broyden mixing:
rms(total) = 0.42048E+01 rms(broyden)= 0.42037E+01
rms(prec ) = 0.42537E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1636
1.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 30746.51665044
-Hartree energ DENC = -66464.58158430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.28269016
PAW double counting = 50854.60927802 -48375.29637096
entropy T*S EENTRO = 0.01477923
eigenvalues EBANDS = -5820.84700795
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1560.39295289 eV
energy without entropy = -1560.40773212 energy(sigma->0) = -1560.39787930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2784
total energy-change (2. order) : 0.3511056E+01 (-0.6611627E+01)
number of electron 984.0000083 magnetization
augmentation part -3.6082391 magnetization
Broyden mixing:
rms(total) = 0.18405E+01 rms(broyden)= 0.18400E+01
rms(prec ) = 0.18757E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2701
1.2701 1.2701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 30746.51665044
-Hartree energ DENC = -66800.27503148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 305.03625022
PAW double counting = 77721.92216533 -75247.02983148
entropy T*S EENTRO = 0.01293305
eigenvalues EBANDS = -5503.97364568
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1556.88189714 eV
energy without entropy = -1556.89483019 energy(sigma->0) = -1556.88620816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3306
total energy-change (2. order) : 0.2247705E+01 (-0.1143321E+01)
number of electron 984.0000093 magnetization
augmentation part -2.8393912 magnetization
Broyden mixing:
rms(total) = 0.77098E+00 rms(broyden)= 0.77081E+00
rms(prec ) = 0.79241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
2.2733 1.0676 1.0676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 30746.51665044
-Hartree energ DENC = -66868.74349520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.62302564
PAW double counting = 87702.01697370 -85227.17774286
entropy T*S EENTRO = 0.01273931
eigenvalues EBANDS = -5440.79095607
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.63419257 eV
energy without entropy = -1554.64693188 energy(sigma->0) = -1554.63843901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3306
total energy-change (2. order) : 0.5431408E+00 (-0.3547606E+00)
number of electron 984.0000093 magnetization
augmentation part -2.7199115 magnetization
Broyden mixing:
rms(total) = 0.21455E+00 rms(broyden)= 0.21443E+00
rms(prec ) = 0.22561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3827
2.4356 1.0825 1.0825 0.9303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 30746.51665044
-Hartree energ DENC = -67063.95906073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.73606606
PAW double counting = 95628.34628010 -93155.55659120
entropy T*S EENTRO = 0.01316918
eigenvalues EBANDS = -5258.09617808
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.09105176 eV
energy without entropy = -1554.10422094 energy(sigma->0) = -1554.09544149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2928
total energy-change (2. order) : 0.2416159E-02 (-0.8374500E-01)
number of electron 984.0000091 magnetization
augmentation part -2.9161330 magnetization
Broyden mixing:
rms(total) = 0.14213E+00 rms(broyden)= 0.14205E+00
rms(prec ) = 0.15057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4141
2.2601 1.7494 1.0283 1.0165 1.0165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 30746.51665044
-Hartree energ DENC = -67110.72572602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.19297135
PAW double counting = 96877.89466547 -94405.12819574
entropy T*S EENTRO = 0.01305423
eigenvalues EBANDS = -5213.76066779
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.08863560 eV
energy without entropy = -1554.10168983 energy(sigma->0) = -1554.09298701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3027
total energy-change (2. order) : 0.6005537E-02 (-0.2872016E-01)
number of electron 984.0000091 magnetization
augmentation part -2.8837217 magnetization
Broyden mixing:
rms(total) = 0.65962E-01 rms(broyden)= 0.65891E-01
rms(prec ) = 0.74518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3324
2.4537 1.4511 1.0982 1.0364 0.9776 0.9776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 30746.51665044
-Hartree energ DENC = -67122.51655723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.68863617
PAW double counting = 95993.29315263 -93519.92619954
entropy T*S EENTRO = 0.01298690
eigenvalues EBANDS = -5202.05991191
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.08263006 eV
energy without entropy = -1554.09561697 energy(sigma->0) = -1554.08695903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) : 0.8186918E-02 (-0.4936397E-02)
number of electron 984.0000091 magnetization
augmentation part -2.8676904 magnetization
Broyden mixing:
rms(total) = 0.42699E-01 rms(broyden)= 0.42692E-01
rms(prec ) = 0.50869E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4039
2.2831 2.2831 1.0848 1.1136 1.1136 0.9744 0.9744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 30746.51665044
-Hartree energ DENC = -67140.79602981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.39963786
PAW double counting = 96164.78792423 -93691.44820110
entropy T*S EENTRO = 0.01301579
eigenvalues EBANDS = -5184.45605302
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.07444315 eV
energy without entropy = -1554.08745894 energy(sigma->0) = -1554.07878174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3081
total energy-change (2. order) :-0.1042744E-02 (-0.4420831E-02)
number of electron 984.0000091 magnetization
augmentation part -2.8706313 magnetization
Broyden mixing:
rms(total) = 0.27680E-01 rms(broyden)= 0.27650E-01
rms(prec ) = 0.33995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3798
2.4838 2.4838 1.3062 0.9048 1.0350 1.0350 0.8951 0.8951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 30746.51665044
-Hartree energ DENC = -67163.36184099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.69980719
PAW double counting = 95961.94408794 -93488.45600761
entropy T*S EENTRO = 0.01302437
eigenvalues EBANDS = -5162.33981970
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.07548589 eV
energy without entropy = -1554.08851026 energy(sigma->0) = -1554.07982735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3225
total energy-change (2. order) :-0.1206049E-02 (-0.8086552E-03)
number of electron 984.0000091 magnetization
augmentation part -2.8632636 magnetization
Broyden mixing:
rms(total) = 0.21464E-01 rms(broyden)= 0.21459E-01
rms(prec ) = 0.26632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3866
2.9156 2.4308 1.4264 0.9363 0.9363 1.0129 1.0129 0.9041 0.9041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 30746.51665044
-Hartree energ DENC = -67174.13546853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.85547666
PAW double counting = 95889.66929149 -93416.14163536
entropy T*S EENTRO = 0.01302987
eigenvalues EBANDS = -5151.76264898
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.07669194 eV
energy without entropy = -1554.08972181 energy(sigma->0) = -1554.08103523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3099
total energy-change (2. order) :-0.3706525E-02 (-0.9055186E-03)
number of electron 984.0000091 magnetization
augmentation part -2.8624976 magnetization
Broyden mixing:
rms(total) = 0.10480E-01 rms(broyden)= 0.10461E-01
rms(prec ) = 0.15287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3819
3.0870 2.4935 1.2658 1.2658 0.9319 0.9319 1.0236 1.0236 0.8978 0.8978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 30746.51665044
-Hartree energ DENC = -67186.88576601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.03899085
PAW double counting = 95868.21828944 -93394.67737217
entropy T*S EENTRO = 0.01303448
eigenvalues EBANDS = -5139.21283797
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.08039847 eV
energy without entropy = -1554.09343295 energy(sigma->0) = -1554.08474329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3252
total energy-change (2. order) :-0.4926346E-02 (-0.2594776E-03)
number of electron 984.0000091 magnetization
augmentation part -2.8634263 magnetization
Broyden mixing:
rms(total) = 0.12631E-01 rms(broyden)= 0.12628E-01
rms(prec ) = 0.15303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4324
3.4694 2.4307 1.8601 0.9128 0.9128 1.3527 0.9872 0.9872 0.8302 1.0068
1.0068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 30746.51665044
-Hartree energ DENC = -67195.83285513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.10720666
PAW double counting = 95870.55518508 -93397.02065172
entropy T*S EENTRO = 0.01303541
eigenvalues EBANDS = -5130.33250803
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.08532481 eV
energy without entropy = -1554.09836022 energy(sigma->0) = -1554.08966995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2973
total energy-change (2. order) :-0.5854096E-02 (-0.1782336E-03)
number of electron 984.0000091 magnetization
augmentation part -2.8672476 magnetization
Broyden mixing:
rms(total) = 0.97107E-02 rms(broyden)= 0.97084E-02
rms(prec ) = 0.11075E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5198
4.2957 2.6267 2.1726 1.5741 0.9729 0.9729 1.0062 1.0062 0.9520 0.9520
0.8941 0.8117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 30746.51665044
-Hartree energ DENC = -67207.15359445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.22561191
PAW double counting = 95911.63745884 -93438.12734546
entropy T*S EENTRO = 0.01304300
eigenvalues EBANDS = -5119.11161564
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.09117891 eV
energy without entropy = -1554.10422190 energy(sigma->0) = -1554.09552657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3342
total energy-change (2. order) :-0.4335977E-02 (-0.3308377E-03)
number of electron 984.0000091 magnetization
augmentation part -2.8702123 magnetization
Broyden mixing:
rms(total) = 0.76135E-02 rms(broyden)= 0.76046E-02
rms(prec ) = 0.82242E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4819
4.4296 2.6760 2.2903 1.5227 0.9469 0.9469 0.9394 0.9394 1.0018 1.0018
0.9055 0.9055 0.7590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 30746.51665044
-Hartree energ DENC = -67214.37184499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.24614139
PAW double counting = 95922.72786251 -93449.22382409
entropy T*S EENTRO = 0.01305021
eigenvalues EBANDS = -5111.91216282
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.09551488 eV
energy without entropy = -1554.10856509 energy(sigma->0) = -1554.09986495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3126
total energy-change (2. order) :-0.1121839E-02 (-0.7804666E-04)
number of electron 984.0000091 magnetization
augmentation part -2.8676056 magnetization
Broyden mixing:
rms(total) = 0.55517E-02 rms(broyden)= 0.55496E-02
rms(prec ) = 0.60691E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5213
5.0136 2.8187 2.3868 1.0165 1.0165 1.4093 0.9370 0.9370 1.0042 1.0042
0.9745 0.9745 0.9028 0.9028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 30746.51665044
-Hartree energ DENC = -67215.32064688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.22606442
PAW double counting = 95913.62180009 -93440.11591402
entropy T*S EENTRO = 0.01305227
eigenvalues EBANDS = -5110.94625551
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.09663672 eV
energy without entropy = -1554.10968900 energy(sigma->0) = -1554.10098748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3045
total energy-change (2. order) :-0.1195604E-02 (-0.5156177E-04)
number of electron 984.0000091 magnetization
augmentation part -2.8657105 magnetization
Broyden mixing:
rms(total) = 0.30137E-02 rms(broyden)= 0.30103E-02
rms(prec ) = 0.34255E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5674
5.9418 2.8852 2.4037 1.4362 1.4362 0.9621 0.9621 0.9206 0.9206 1.0371
1.0371 0.9671 0.8269 0.8874 0.8874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 30746.51665044
-Hartree energ DENC = -67217.12694103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.21994669
PAW double counting = 95909.69214777 -93436.18457333
entropy T*S EENTRO = 0.01305305
eigenvalues EBANDS = -5109.13672838
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.09783233 eV
energy without entropy = -1554.11088538 energy(sigma->0) = -1554.10218334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3261
total energy-change (2. order) :-0.8811818E-03 (-0.1162461E-04)
number of electron 984.0000091 magnetization
augmentation part -2.8652020 magnetization
Broyden mixing:
rms(total) = 0.19138E-02 rms(broyden)= 0.19126E-02
rms(prec ) = 0.22233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5960
6.3668 3.0200 2.4908 1.6540 1.6540 1.0170 1.0170 0.9430 0.9430 1.0331
1.0331 0.8868 0.8868 0.9146 0.8383 0.8383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 30746.51665044
-Hartree energ DENC = -67218.41897866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.21434503
PAW double counting = 95902.34606839 -93428.83418786
entropy T*S EENTRO = 0.01305350
eigenvalues EBANDS = -5107.84427681
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.09871351 eV
energy without entropy = -1554.11176701 energy(sigma->0) = -1554.10306468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3036
total energy-change (2. order) :-0.6392129E-03 (-0.7336799E-05)
number of electron 984.0000091 magnetization
augmentation part -2.8651134 magnetization
Broyden mixing:
rms(total) = 0.13164E-02 rms(broyden)= 0.13153E-02
rms(prec ) = 0.15360E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5946
6.8552 3.0832 2.5046 2.0351 1.5346 1.0033 1.0033 0.8800 0.8800 0.9403
0.9403 0.9974 0.9974 0.9347 0.8740 0.8740 0.7712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 30746.51665044
-Hartree energ DENC = -67219.20998106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.21518318
PAW double counting = 95903.53288926 -93430.02028288
entropy T*S EENTRO = 0.01305313
eigenvalues EBANDS = -5107.05547726
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.09935272 eV
energy without entropy = -1554.11240585 energy(sigma->0) = -1554.10370377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2721
total energy-change (2. order) :-0.3091663E-03 (-0.3430069E-05)
number of electron 984.0000091 magnetization
augmentation part -2.8656052 magnetization
Broyden mixing:
rms(total) = 0.12093E-02 rms(broyden)= 0.12089E-02
rms(prec ) = 0.13638E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6021
7.0703 3.1223 2.5940 2.1011 1.6828 0.9803 0.9803 0.9705 0.9705 1.0201
1.0201 0.8908 0.8908 1.0357 1.0357 0.9152 0.7784 0.7784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 30746.51665044
-Hartree energ DENC = -67219.57658501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.21544789
PAW double counting = 95904.42667577 -93430.91286504
entropy T*S EENTRO = 0.01305287
eigenvalues EBANDS = -5106.69065127
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.09966189 eV
energy without entropy = -1554.11271476 energy(sigma->0) = -1554.10401284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2505
total energy-change (2. order) :-0.2647698E-03 (-0.2959709E-05)
number of electron 984.0000091 magnetization
augmentation part -2.8659647 magnetization
Broyden mixing:
rms(total) = 0.54860E-03 rms(broyden)= 0.54767E-03
rms(prec ) = 0.68490E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6282
7.3303 3.3007 2.7561 2.4341 1.4737 1.4737 0.9918 0.9918 0.9722 0.9722
1.0335 1.0335 0.8767 0.8767 0.9071 0.9071 0.9072 0.9072 0.7903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 30746.51665044
-Hartree energ DENC = -67219.83579081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.21718856
PAW double counting = 95906.53692912 -93433.02282357
entropy T*S EENTRO = 0.01305296
eigenvalues EBANDS = -5106.43374583
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.09992666 eV
energy without entropy = -1554.11297961 energy(sigma->0) = -1554.10427764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2316
total energy-change (2. order) :-0.1701321E-03 (-0.1871628E-05)
number of electron 984.0000091 magnetization
augmentation part -2.8660175 magnetization
Broyden mixing:
rms(total) = 0.74740E-03 rms(broyden)= 0.74716E-03
rms(prec ) = 0.80858E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6437
7.6494 3.6450 2.7609 2.3822 1.5988 1.5988 0.9721 0.9721 1.0112 1.0112
1.0023 1.0023 0.9053 0.9053 0.9918 0.9918 1.0108 0.8541 0.8541 0.7543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 30746.51665044
-Hartree energ DENC = -67219.96300747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.21483810
PAW double counting = 95906.07256287 -93432.55760718
entropy T*S EENTRO = 0.01305304
eigenvalues EBANDS = -5106.30519906
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.10009679 eV
energy without entropy = -1554.11314983 energy(sigma->0) = -1554.10444780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.7300886E-04 (-0.6262280E-06)
number of electron 984.0000091 magnetization
augmentation part -2.8659150 magnetization
Broyden mixing:
rms(total) = 0.49966E-03 rms(broyden)= 0.49959E-03
rms(prec ) = 0.54360E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6677
7.7408 4.1598 2.7688 2.5027 1.7185 1.7185 0.9899 0.9899 0.9902 0.9902
1.0965 1.0965 0.8673 0.8673 1.0430 1.0430 0.9854 0.9172 0.9172 0.8097
0.8097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 30746.51665044
-Hartree energ DENC = -67220.05678959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.21524883
PAW double counting = 95906.40862336 -93432.89422728
entropy T*S EENTRO = 0.01305324
eigenvalues EBANDS = -5106.21134127
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.10016980 eV
energy without entropy = -1554.11322304 energy(sigma->0) = -1554.10452088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1965
total energy-change (2. order) :-0.5195614E-04 (-0.8679845E-06)
number of electron 984.0000091 magnetization
augmentation part -2.8659686 magnetization
Broyden mixing:
rms(total) = 0.29137E-03 rms(broyden)= 0.29099E-03
rms(prec ) = 0.31984E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6761
7.8671 4.4751 2.8069 2.4488 1.7499 1.7499 1.3042 1.3042 0.9905 0.9905
0.9903 0.9903 1.0432 1.0432 0.8910 0.8910 0.9061 0.9061 0.9488 0.8998
0.8998 0.7772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 30746.51665044
-Hartree energ DENC = -67220.11000115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.21561038
PAW double counting = 95906.45426382 -93432.94021385
entropy T*S EENTRO = 0.01305326
eigenvalues EBANDS = -5106.15819711
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.10022175 eV
energy without entropy = -1554.11327502 energy(sigma->0) = -1554.10457284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1614
total energy-change (2. order) :-0.1879942E-04 (-0.3348171E-06)
number of electron 984.0000091 magnetization
augmentation part -2.8659481 magnetization
Broyden mixing:
rms(total) = 0.23209E-03 rms(broyden)= 0.23199E-03
rms(prec ) = 0.25320E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7003
8.0514 5.0344 2.9635 2.5078 2.2352 1.3808 1.3808 1.4895 0.9934 0.9934
0.9844 0.9844 1.0310 1.0310 0.8648 0.8648 1.0363 1.0363 0.9680 0.8654
0.8654 0.7728 0.7728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 30746.51665044
-Hartree energ DENC = -67220.13813018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.21593955
PAW double counting = 95906.72469329 -93433.21071622
entropy T*S EENTRO = 0.01305315
eigenvalues EBANDS = -5106.13034306
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.10024055 eV
energy without entropy = -1554.11329371 energy(sigma->0) = -1554.10459160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1749
total energy-change (2. order) :-0.1526780E-04 (-0.2075028E-06)
number of electron 984.0000091 magnetization
augmentation part -2.8659479 magnetization
Broyden mixing:
rms(total) = 0.21998E-03 rms(broyden)= 0.21991E-03
rms(prec ) = 0.23296E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6969
8.1329 5.3778 2.9857 2.4936 2.3252 1.2815 1.2815 1.4373 0.9988 0.9988
1.1936 1.1936 0.9932 0.9932 1.0386 1.0386 0.8893 0.8893 0.8730 0.8730
0.9526 0.8590 0.8590 0.7665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 30746.51665044
-Hartree energ DENC = -67220.15787546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.21637138
PAW double counting = 95906.88869768 -93433.37486907
entropy T*S EENTRO = 0.01305308
eigenvalues EBANDS = -5106.11089635
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.10025582 eV
energy without entropy = -1554.11330890 energy(sigma->0) = -1554.10460685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1479
total energy-change (2. order) :-0.4961315E-05 (-0.6413381E-07)
number of electron 984.0000091 magnetization
augmentation part -2.8659479 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 30746.51665044
-Hartree energ DENC = -67220.15741457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.21613199
PAW double counting = 95906.74410900 -93433.23028963
entropy T*S EENTRO = 0.01305312
eigenvalues EBANDS = -5106.11111362
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.10026078 eV
energy without entropy = -1554.11331390 energy(sigma->0) = -1554.10461182
--------------------------------------------------------------------------------------------------------
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 -87.6509 2 -87.6313 3 -87.6580 4 -87.6371 5 -87.8643
6 -88.0548 7 -87.7732 8 -88.0551 9 -87.6535 10 -87.5347
11 -87.6554 12 -87.5618 13 -87.6185 14 -87.6716 15 -87.6403
16 -87.6725 17 -87.6538 18 -87.6421 19 -87.6593 20 -87.6496
21 -87.9430 22 -88.0590 23 -87.9781 24 -88.0594 25 -87.6555
26 -87.5813 27 -87.6558 28 -87.5943 29 -87.6432 30 -87.6734
31 -87.6511 32 -87.6750 33 -87.6566 34 -87.6490 35 -87.6536
36 -87.6497 37 -88.0147 38 -88.0570 39 -87.9169 40 -88.0573
41 -87.6534 42 -87.5998 43 -87.6524 44 -87.5893 45 -87.6364
46 -87.6741 47 -87.6285 48 -87.6747 49 -87.6533 50 -87.6338
51 -87.6574 52 -87.6328 53 -87.9138 54 -88.0545 55 -87.9774
56 -88.0550 57 -87.6536 58 -87.5545 59 -87.6548 60 -87.5529
61 -87.6159 62 -87.6724 63 -87.6276 64 -87.6720 65 -87.6658
66 -87.6554 67 -87.6777 68 -87.6475 69 -87.8142 70 -88.0596
71 -87.7284 72 -88.0590 73 -87.6584 74 -87.6235 75 -87.6609
76 -87.5791 77 -87.6591 78 -87.6784 79 -87.7238 80 -87.6746
81 -87.6580 82 -87.6514 83 -87.6525 84 -87.6834 85 -87.8124
86 -88.0578 87 -87.9241 88 -88.0601 89 -87.6541 90 -87.5603
91 -87.6522 92 -87.6566 93 -87.6364 94 -87.6759 95 -87.6256
96 -87.6849 97 -87.6559 98 -87.6430 99 -87.6537 100 -87.6415
101 -87.9961 102 -88.0548 103 -87.9501 104 -88.0551 105 -87.6544
106 -87.6039 107 -87.6544 108 -87.5948 109 -87.6311 110 -87.6739
111 -87.6094 112 -87.6737 113 -87.6530 114 -87.6345 115 -87.6507
116 -87.6385 117 -87.8131 118 -88.0584 119 -87.9552 120 -88.0589
121 -87.6550 122 -87.5391 123 -87.6533 124 -87.5673 125 -87.6325
126 -87.6726 127 -87.6280 128 -87.6726 129 -87.6544 130 -87.6406
131 -87.6566 132 -87.6385 133 -87.9938 134 -88.0574 135 -88.0040
136 -88.0562 137 -87.6533 138 -87.5492 139 -87.6529 140 -87.5794
141 -87.6140 142 -87.6742 143 -87.6301 144 -87.6705 145 -87.3469
146 -87.6110 147 -88.5671 148 -74.7641 149 -74.8624 150 -74.2455
151 -74.8619 152 -74.7062 153 -74.8661 154 -74.9430 155 -74.8644
156 -74.8525 157 -74.8638 158 -74.7523 159 -74.8646 160 -74.7768
161 -74.8610 162 -74.7590 163 -74.8620 164 -74.4984 165 -74.8648
166 -73.6154 167 -74.8640 168 -74.4002 169 -74.8651 170 -74.7780
171 -74.8675 172 -74.7895 173 -74.8618 174 -74.7328 175 -74.8610
176 -74.7674 177 -74.8654 178 -74.8698 179 -74.8658 180 -75.0140
181 -74.8648 182 -74.8327 183 -74.8650 184 -74.2051 185 -74.8004
186 -74.1076 187 -75.2720 188 -74.0511 189 -73.9492 190 -38.1380
191 -38.2436 192 -37.9689 193 -38.2478 194 -38.0882 195 -38.2426
196 -38.2645 197 -38.2416 198 -38.2312 199 -38.2469 200 -38.0785
201 -38.2440 202 -38.1223 203 -38.2424 204 -38.0156 205 -38.2472
206 -37.9313 207 -38.2413 208 -38.7242 209 -38.2414 210 -38.1694
211 -38.2484 212 -38.0920 213 -38.2439 214 -38.1235 215 -38.2423
216 -38.0903 217 -38.2453 218 -38.1783 219 -38.2402 220 -38.2831
221 -38.2422 222 -38.6222 223 -38.2481 224 -38.2156 225 -38.2439
226 -35.5479 227 -35.4153 228 -35.4570 229 -35.2298 230 -35.4047
231 -35.9252 232 -35.9606 233 -35.7567 234 -35.6039 235 -35.5378
236 -35.5560 237 -35.4350 238 -35.4548 239 -35.3728 240 -35.3596
241 -35.3925 242 -35.5619 243 -35.3722 244 -35.1533 245 -35.2735
246 -35.7414 247 -35.8785 248 -35.6813 249 -35.5479 250 -35.5739
251 -35.6910 252 -35.6889 253 -35.5978 254 -35.4510 255 -35.4449
256 -35.4874 257 -35.5110 258 -35.3371 259 -35.5000 260 -35.3137
261 -35.9094 262 -35.9558 263 -36.0662 264 -36.0397 265 -35.9563
266 -51.7425 267 -52.4822 268 -51.8509 269 -53.3748 270 -51.9908
271 -53.8804 272 -52.3370 273 -52.4905 274 -52.0684 275 -53.3814
276 -51.9245 277 -53.6765 278 -52.2314 279 -53.6180 280 -52.1938
281 -53.4403 282 -52.0483
E-fermi : 1.6016 XC(G=0): -6.7570 alpha+bet : -7.2783
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -19.5199 2.00000
4 -19.5162 2.00000
5 -19.4715 2.00000
6 -19.4313 2.00000
7 -19.4008 2.00000
8 -19.3018 2.00000
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12 -19.2830 2.00000
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15 -19.2533 2.00000
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17 -19.2046 2.00000
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19 -19.0928 2.00000
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22 -18.8971 2.00000
23 -18.8392 2.00000
24 -18.8390 2.00000
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26 -18.8379 2.00000
27 -18.8213 2.00000
28 -18.8210 2.00000
29 -18.7618 2.00000
30 -18.7520 2.00000
31 -18.7205 2.00000
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35 -18.6060 2.00000
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47 -12.3495 2.00000
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49 -12.1167 2.00000
50 -11.4719 2.00000
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52 -10.6033 2.00000
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54 -9.8943 2.00000
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62 -9.3099 2.00000
63 -9.0730 2.00000
64 -9.0531 2.00000
65 -9.0266 2.00000
66 -9.0215 2.00000
67 -8.9950 2.00000
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82 -8.5991 2.00000
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89 -8.3455 2.00000
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91 -8.3325 2.00000
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93 -8.2686 2.00000
94 -8.2521 2.00000
95 -8.1368 2.00000
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98 -8.1009 2.00000
99 -8.0508 2.00000
100 -8.0420 2.00000
101 -8.0323 2.00000
102 -8.0243 2.00000
103 -8.0157 2.00000
104 -7.9544 2.00000
105 -7.8399 2.00000
106 -7.8396 2.00000
107 -7.8355 2.00000
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109 -7.7885 2.00000
110 -7.7840 2.00000
111 -7.7658 2.00000
112 -7.7201 2.00000
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114 -7.6136 2.00000
115 -7.5805 2.00000
116 -7.5580 2.00000
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118 -7.5397 2.00000
119 -7.5066 2.00000
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121 -7.4266 2.00000
122 -7.4231 2.00000
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125 -7.4094 2.00000
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127 -7.2838 2.00000
128 -7.2470 2.00000
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130 -7.2297 2.00000
131 -7.2252 2.00000
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133 -7.2142 2.00000
134 -7.1740 2.00000
135 -7.1019 2.00000
136 -7.0966 2.00000
137 -7.0485 2.00000
138 -7.0326 2.00000
139 -7.0306 2.00000
140 -7.0218 2.00000
141 -7.0024 2.00000
142 -6.9810 2.00000
143 -6.9708 2.00000
144 -6.9600 2.00000
145 -6.9446 2.00000
146 -6.9235 2.00000
147 -6.8559 2.00000
148 -6.8132 2.00000
149 -6.6171 2.00000
150 -6.5293 2.00000
151 -6.5120 2.00000
152 -6.4453 2.00000
153 -6.4226 2.00000
154 -6.2112 2.00000
155 -6.1865 2.00000
156 -6.1825 2.00000
157 -6.1642 2.00000
158 -6.1324 2.00000
159 -6.1212 2.00000
160 -6.0870 2.00000
161 -6.0759 2.00000
162 -6.0605 2.00000
163 -6.0523 2.00000
164 -5.9777 2.00000
165 -5.9286 2.00000
166 -5.9144 2.00000
167 -5.9108 2.00000
168 -5.8980 2.00000
169 -5.8858 2.00000
170 -5.8112 2.00000
171 -5.7880 2.00000
172 -5.6915 2.00000
173 -5.6609 2.00000
174 -5.5913 2.00000
175 -5.5685 2.00000
176 -5.5455 2.00000
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181 -5.2486 2.00000
182 -5.2076 2.00000
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185 -5.1803 2.00000
186 -5.1778 2.00000
187 -5.1710 2.00000
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189 -5.1520 2.00000
190 -5.1121 2.00000
191 -5.0863 2.00000
192 -5.0842 2.00000
193 -5.0828 2.00000
194 -5.0775 2.00000
195 -5.0682 2.00000
196 -5.0595 2.00000
197 -5.0151 2.00000
198 -5.0018 2.00000
199 -4.9850 2.00000
200 -4.9513 2.00000
201 -4.9024 2.00000
202 -4.8937 2.00000
203 -4.8739 2.00000
204 -4.8559 2.00000
205 -4.8510 2.00000
206 -4.8257 2.00000
207 -4.8159 2.00000
208 -4.7130 2.00000
209 -4.6970 2.00000
210 -4.6473 2.00000
211 -4.6321 2.00000
212 -4.6264 2.00000
213 -4.5783 2.00000
214 -4.5580 2.00000
215 -4.5134 2.00000
216 -4.4852 2.00000
217 -4.4697 2.00000
218 -4.4452 2.00000
219 -4.4403 2.00000
220 -4.3873 2.00000
221 -4.3442 2.00000
222 -4.3042 2.00000
223 -4.2016 2.00000
224 -4.1723 2.00000
225 -4.1461 2.00000
226 -4.1287 2.00000
227 -4.1037 2.00000
228 -4.0795 2.00000
229 -4.0676 2.00000
230 -4.0322 2.00000
231 -3.9951 2.00000
232 -3.9775 2.00000
233 -3.9567 2.00000
234 -3.9273 2.00000
235 -3.8739 2.00000
236 -3.8650 2.00000
237 -3.8460 2.00000
238 -3.8353 2.00000
239 -3.8282 2.00000
240 -3.8155 2.00000
241 -3.7995 2.00000
242 -3.7879 2.00000
243 -3.7750 2.00000
244 -3.7719 2.00000
245 -3.7575 2.00000
246 -3.7401 2.00000
247 -3.7046 2.00000
248 -3.6154 2.00000
249 -3.5903 2.00000
250 -3.5811 2.00000
251 -3.5331 2.00000
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253 -3.4238 2.00000
254 -3.4194 2.00000
255 -3.3892 2.00000
256 -3.3805 2.00000
257 -3.3753 2.00000
258 -3.3724 2.00000
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260 -3.3615 2.00000
261 -3.3277 2.00000
262 -3.3212 2.00000
263 -3.2892 2.00000
264 -3.2801 2.00000
265 -3.2671 2.00000
266 -3.2433 2.00000
267 -3.2270 2.00000
268 -3.2264 2.00000
269 -3.1728 2.00000
270 -3.1670 2.00000
271 -3.1622 2.00000
272 -3.1617 2.00000
273 -3.1605 2.00000
274 -3.1435 2.00000
275 -3.1280 2.00000
276 -3.1275 2.00000
277 -3.1125 2.00000
278 -3.0930 2.00000
279 -3.0672 2.00000
280 -3.0610 2.00000
281 -3.0415 2.00000
282 -3.0112 2.00000
283 -2.9888 2.00000
284 -2.9629 2.00000
285 -2.9603 2.00000
286 -2.9338 2.00000
287 -2.8809 2.00000
288 -2.8590 2.00000
289 -2.8452 2.00000
290 -2.8364 2.00000
291 -2.8213 2.00000
292 -2.7787 2.00000
293 -2.7670 2.00000
294 -2.7574 2.00000
295 -2.7559 2.00000
296 -2.7281 2.00000
297 -2.7187 2.00000
298 -2.7087 2.00000
299 -2.7047 2.00000
300 -2.6982 2.00000
301 -2.6885 2.00000
302 -2.6629 2.00000
303 -2.6563 2.00000
304 -2.6437 2.00000
305 -2.6255 2.00000
306 -2.5964 2.00000
307 -2.5822 2.00000
308 -2.5680 2.00000
309 -2.5260 2.00000
310 -2.5231 2.00000
311 -2.5017 2.00000
312 -2.4993 2.00000
313 -2.4973 2.00000
314 -2.4819 2.00000
315 -2.4761 2.00000
316 -2.4753 2.00000
317 -2.4684 2.00000
318 -2.4650 2.00000
319 -2.4578 2.00000
320 -2.4488 2.00000
321 -2.4419 2.00000
322 -2.4285 2.00000
323 -2.4221 2.00000
324 -2.4052 2.00000
325 -2.3923 2.00000
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327 -2.3437 2.00000
328 -2.3325 2.00000
329 -2.3150 2.00000
330 -2.3056 2.00000
331 -2.2777 2.00000
332 -2.2630 2.00000
333 -2.2482 2.00000
334 -2.2436 2.00000
335 -2.2234 2.00000
336 -2.1966 2.00000
337 -2.1904 2.00000
338 -2.1805 2.00000
339 -2.1715 2.00000
340 -2.1486 2.00000
341 -2.1375 2.00000
342 -2.1256 2.00000
343 -2.1216 2.00000
344 -2.0989 2.00000
345 -2.0762 2.00000
346 -2.0714 2.00000
347 -2.0525 2.00000
348 -2.0290 2.00000
349 -1.9732 2.00000
350 -1.9541 2.00000
351 -1.8763 2.00000
352 -1.8237 2.00000
353 -1.8067 2.00000
354 -1.7964 2.00000
355 -1.7874 2.00000
356 -1.7763 2.00000
357 -1.7755 2.00000
358 -1.7705 2.00000
359 -1.7636 2.00000
360 -1.7463 2.00000
361 -1.7270 2.00000
362 -1.7225 2.00000
363 -1.6983 2.00000
364 -1.6819 2.00000
365 -1.6691 2.00000
366 -1.6579 2.00000
367 -1.6571 2.00000
368 -1.6498 2.00000
369 -1.6397 2.00000
370 -1.6253 2.00000
371 -1.6120 2.00000
372 -1.6049 2.00000
373 -1.5463 2.00000
374 -1.5157 2.00000
375 -1.4292 2.00000
376 -1.4181 2.00000
377 -1.3543 2.00000
378 -1.3124 2.00000
379 -1.2749 2.00000
380 -1.2557 2.00000
381 -1.2528 2.00000
382 -1.2344 2.00000
383 -1.2226 2.00000
384 -1.2174 2.00000
385 -1.1944 2.00000
386 -1.1601 2.00000
387 -1.1493 2.00000
388 -1.1385 2.00000
389 -1.1315 2.00000
390 -1.1113 2.00000
391 -1.0812 2.00000
392 -1.0696 2.00000
393 -1.0629 2.00000
394 -1.0228 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 46183.92908-55555.84919 40118.02660 10.29204 675.58880 75.76868
Hartree 57619.47361-40893.39015 50494.06595 159.59851 597.47278 64.88353
E(xc) -3619.36523 -3625.06906 -3616.93048 -0.34645 0.02786 -0.27180
Local ************ 84188.59442************ -222.67114 -1273.98440 -149.22849
n-local 4300.03195 4302.56052 4330.46722 -9.65986 0.12078 3.08683
augment -569.43725 -553.52246 -571.62739 3.64366 0.47770 0.00393
Kinetic 11525.24223 11630.64351 11370.47588 55.03542 4.42193 6.93926
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -24.7151745 -40.3816097 -67.0381691 -4.1078164 4.1254537 1.1819411
in kB -6.8287902 -11.1574183 -18.5226122 -1.1349876 1.1398608 0.3265697
external PRESSURE = -12.1696069 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5798.70
direct lattice vectors reciprocal lattice vectors
11.600790000 0.000000000 0.000000000 0.086201026 0.000000000 0.000000000
0.000000000 30.467720000 0.000000000 0.000000000 0.032821622 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.442E+02 0.160E+02 -.197E+02 -.306E-12 -.625E-12 0.767E-12 -.441E+02 -.161E+02 0.198E+02 -.533E-03 0.141E-02 -.518E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.71139 10.40136 2.27293 -0.002195 0.001528 -0.004872
10.71139 12.33483 0.90576 0.010351 -0.003906 0.017000
1.04406 10.40136 3.64010 -0.002519 -0.009116 -0.009493
1.04406 12.33483 15.94461 0.006949 -0.001673 -0.005399
10.73567 18.15390 2.21744 0.004733 -0.001731 0.004671
10.67507 4.54782 0.91757 0.000668 0.001928 -0.002441
1.05913 18.20427 3.59569 0.010938 -0.002107 -0.012362
1.00786 4.54641 15.93450 0.002371 0.000546 0.003659
10.70278 6.52717 2.25981 0.002170 0.006689 -0.004181
10.70529 16.18331 0.90096 -0.002256 0.005799 -0.004608
1.03533 6.52637 3.65536 0.002276 0.003638 -0.004717
1.04291 16.19530 15.93453 -0.001257 0.002211 -0.000209
10.71139 14.26829 2.27293 -0.031296 -0.097498 0.030318
10.71139 8.46790 0.90576 -0.008554 0.000646 -0.005199
1.04406 14.26829 3.64010 0.037542 0.091555 0.008316
1.04406 8.46790 15.94461 0.002954 0.007523 0.020054
10.71139 10.40136 7.74160 0.000277 -0.013037 -0.004569
10.71139 12.33483 6.37443 0.005043 -0.009082 0.015769
1.04406 10.40136 9.10877 -0.007363 -0.014750 -0.001375
1.04406 12.33483 5.00727 -0.010325 0.012107 0.013380
10.78441 18.15706 7.73097 -0.004402 0.032655 -0.000422
10.67366 4.54647 6.38692 0.004532 0.001678 -0.005605
1.11393 18.14742 9.12347 0.050308 -0.017448 -0.040217
1.00606 4.54621 4.99748 0.003703 0.002374 0.001140
10.70483 6.52639 7.72763 0.008765 0.002162 -0.003463
10.73567 16.19583 6.37529 -0.003729 0.008270 -0.001026
1.03706 6.52659 9.12342 0.009728 -0.000276 -0.002534
1.06416 16.23451 4.97731 -0.014753 0.008886 -0.003468
10.71139 14.26829 7.74160 0.020640 -0.036798 -0.001751
10.71139 8.46790 6.37443 0.001538 0.002902 -0.014206
1.04406 14.26829 9.10877 0.016139 0.003619 0.015547
1.04406 8.46790 5.00727 -0.009147 0.003976 0.020738
10.71139 10.40136 13.21027 -0.003402 -0.013688 0.000592
10.71139 12.33483 11.84310 -0.004125 0.008306 0.004365
1.04406 10.40136 14.57744 -0.002754 0.004689 0.001380
1.04406 12.33483 10.47594 0.004506 0.003070 -0.006373
10.75677 18.17808 13.20396 0.004807 0.001393 -0.002820
10.67300 4.54698 11.85458 0.002985 0.002888 -0.002323
1.07743 18.17309 14.60769 0.001353 0.002289 -0.005642
1.00560 4.54881 10.46574 0.003812 -0.000843 0.004292
10.70797 6.52620 13.19670 0.001055 0.006414 -0.000709
10.72309 16.20279 11.85906 0.000951 -0.001305 -0.003872
1.04072 6.52636 14.59282 0.000972 0.002219 0.000316
1.06838 16.19677 10.48517 0.002223 0.002452 0.000382
10.71139 14.26829 13.21027 0.007578 -0.042085 0.046705
10.71139 8.46790 11.84310 -0.000935 0.002543 -0.005310
1.04406 14.26829 14.57744 0.002406 -0.045479 -0.055966
1.04406 8.46790 10.47594 -0.001354 0.006295 0.011014
2.97753 10.40136 2.27293 -0.002235 0.002303 -0.000720
2.97753 12.33483 0.90576 0.000932 0.001594 0.007482
4.91099 10.40136 3.64010 -0.003254 -0.008754 -0.004985
4.91099 12.33483 15.94461 0.009974 0.005427 -0.008829
3.00137 18.17506 2.23620 0.003922 0.001373 0.007177
2.94109 4.54720 0.91757 0.000933 0.002070 -0.003144
4.91922 18.19072 3.64115 0.001921 0.001377 -0.006781
4.87472 4.54605 15.93464 0.002589 0.001823 0.003057
2.96872 6.52678 2.25926 0.002207 0.006359 -0.004233
2.97835 16.19359 0.91630 -0.003442 0.003424 -0.001695
4.90175 6.52662 3.65532 0.001766 0.003461 -0.003990
4.92019 16.18320 15.95613 -0.001505 0.004064 -0.000929
2.97753 14.26829 2.27293 -0.019030 -0.085577 0.048353
2.97753 8.46790 0.90576 -0.009544 -0.001036 -0.006944
4.91099 14.26829 3.64010 -0.016914 -0.030615 -0.054048
4.91099 8.46790 15.94461 0.001834 0.007171 0.018779
2.97753 10.40136 7.74160 -0.001773 -0.008583 0.006625
2.97753 12.33483 6.37443 0.001531 0.014674 -0.015197
4.91099 10.40136 9.10877 -0.002808 -0.001136 -0.048988
4.91099 12.33483 5.00727 0.004436 0.005257 0.005556
3.06865 18.17255 7.75349 0.041460 0.178805 -0.084375
2.93970 4.54715 6.38630 0.004374 -0.003502 -0.002553
5.02674 18.40389 9.07364 0.010817 0.569136 0.041417
4.87313 4.54669 4.99746 0.004401 0.001710 0.001137
2.97053 6.52670 7.72761 0.007513 0.004448 -0.002873
2.99239 16.22304 6.38355 0.015978 -0.050931 -0.035279
4.90445 6.52774 9.12157 0.008208 0.001060 -0.005643
4.92033 16.20934 4.98169 -0.006821 -0.004596 0.001224
2.97753 14.26829 7.74160 0.029252 0.100761 -0.026372
2.97753 8.46790 6.37443 0.001353 0.004276 -0.021355
4.91099 14.26829 9.10877 0.021047 0.550210 0.054211
4.91099 8.46790 5.00727 -0.006888 0.002488 0.019638
2.97753 10.40136 13.21027 -0.002526 -0.016465 -0.000202
2.97753 12.33483 11.84310 0.005024 0.017841 0.008022
4.91099 10.40136 14.57744 0.000147 0.000227 0.006134
4.91099 12.33483 10.47594 0.009827 0.049254 0.086416
3.02009 18.18403 13.24621 0.002346 -0.000949 -0.000268
2.93911 4.54717 11.85458 0.003071 0.002992 -0.002731
4.94068 18.15283 14.63530 0.004109 0.010687 -0.010236
4.87262 4.55048 10.46581 0.003729 -0.001178 0.005856
2.97411 6.52613 13.19689 0.001142 0.006460 -0.000691
3.01192 16.22558 11.86619 0.016761 -0.002815 -0.016765
4.90763 6.52604 14.59313 0.000842 0.002751 -0.000741
4.93689 16.31660 10.44460 0.004216 0.154812 -0.012703
2.97753 14.26829 13.21027 0.047850 0.069756 -0.029433
2.97753 8.46790 11.84310 -0.000931 0.001127 -0.003876
4.91099 14.26829 14.57744 0.017855 -0.074971 -0.015947
4.91099 8.46790 10.47594 -0.003122 0.011511 0.030342
6.84446 10.40136 2.27293 0.000535 0.004876 0.005887
6.84446 12.33483 0.90576 -0.001512 0.000097 -0.000539
8.77792 10.40136 3.64010 0.001108 -0.008955 -0.002090
8.77792 12.33483 15.94461 0.010765 0.011453 0.004693
6.87408 18.19586 2.27574 0.004891 0.003593 0.000476
6.80811 4.54791 0.91755 0.000866 0.002388 -0.002323
8.82961 18.17636 3.63270 0.000134 0.009372 -0.003127
8.74179 4.54699 15.93446 0.000228 -0.001557 0.003846
6.83580 6.52728 2.25996 0.002196 0.006546 -0.003682
6.85229 16.21084 0.93539 -0.000905 0.004470 -0.004818
8.76901 6.52659 3.65566 0.002132 0.003322 -0.004305
8.77552 16.20205 15.92719 -0.005296 0.005408 -0.006052
6.84446 14.26829 2.27293 0.027241 -0.037334 0.060906
6.84446 8.46790 0.90576 -0.009983 0.000898 -0.009380
8.77792 14.26829 3.64010 0.050332 -0.097607 -0.082874
8.77792 8.46790 15.94461 0.002620 0.008780 0.021392
6.84446 10.40136 7.74160 0.005524 -0.013863 -0.012374
6.84446 12.33483 6.37443 0.012356 -0.012172 0.025242
8.77792 10.40136 9.10877 -0.003734 -0.016877 0.008223
8.77792 12.33483 5.00727 -0.000555 0.004835 0.003220
6.91527 18.13600 7.67101 -0.054827 0.085982 0.053242
6.80669 4.54743 6.38654 0.003498 -0.003508 -0.002971
8.83276 18.12422 9.09189 -0.021834 0.014642 0.000693
8.74014 4.54676 4.99775 0.004366 0.000993 0.000500
6.83861 6.52683 7.72727 0.009269 0.002373 -0.003497
6.86871 16.17464 6.35037 -0.029019 0.008368 0.015671
8.77139 6.52676 9.12348 0.008538 -0.000714 -0.002192
8.80265 16.20184 4.97888 0.006650 0.008877 -0.003066
6.84446 14.26829 7.74160 0.001255 -0.081150 -0.016387
6.84446 8.46790 6.37443 -0.000003 0.004468 -0.012588
8.77792 14.26829 9.10877 0.000450 -0.130502 -0.030944
8.77792 8.46790 5.00727 -0.007766 0.005933 0.018848
6.84446 10.40136 13.21027 -0.009027 -0.016111 -0.007327
6.84446 12.33483 11.84310 0.006207 0.010818 0.017978
8.77792 10.40136 14.57744 -0.002606 0.003282 -0.000136
8.77792 12.33483 10.47594 0.002522 -0.014547 -0.029545
6.85785 18.13875 13.23671 -0.014498 0.035757 -0.027369
6.80639 4.54706 11.85447 0.003612 0.003161 -0.001760
8.81158 18.17942 14.58277 -0.004208 0.016120 -0.018346
8.73963 4.54923 10.46549 0.003887 -0.002078 0.004453
6.84067 6.52602 13.19663 0.000410 0.006323 -0.000801
6.84691 16.19597 11.85670 -0.010670 0.012444 -0.010654
8.77443 6.52663 14.59242 0.001033 0.002723 -0.000739
8.78876 16.18538 10.46909 -0.005701 0.005562 0.001453
6.84446 14.26829 13.21027 0.005239 -0.094887 0.023602
6.84446 8.46790 11.84310 0.004117 0.001382 -0.001420
8.77792 14.26829 14.57744 -0.044815 -0.052171 -0.055098
8.77792 8.46790 10.47594 -0.002155 0.007754 0.005644
8.40327 23.40937 9.55422 0.115322 -0.108548 0.008965
7.10349 23.39228 6.71050 -0.019695 -0.074386 -0.015984
5.49085 22.10135 9.23561 -0.057977 -0.580104 0.272911
10.80349 19.46904 1.14849 -0.004721 -0.006374 -0.002452
10.59715 3.24452 1.99754 0.004202 0.000033 -0.000555
1.09124 19.59293 4.50486 -0.043875 0.020279 -0.000864
0.92912 3.24313 14.85489 0.005330 0.000865 -0.004363
10.87243 19.46256 6.66046 -0.013010 0.019664 0.031758
10.59701 3.24333 7.46732 0.005684 0.001341 0.001364
1.20865 19.48755 10.17526 0.057825 -0.019447 0.013204
0.92993 3.24375 3.91666 0.004492 -0.001389 0.001392
10.85623 19.47641 12.11218 0.000850 -0.010392 -0.007370
10.59589 3.24259 12.93299 0.003310 0.001531 0.003428
1.14209 19.48326 15.67949 -0.006311 0.002736 0.001196
0.92896 3.24580 9.38501 0.004579 -0.001033 -0.002782
3.09431 19.48067 1.15599 -0.006513 -0.006618 -0.001386
2.86331 3.24415 1.99770 0.004090 0.000291 -0.000303
4.95169 19.49195 4.72385 -0.028477 0.013537 0.005870
4.79641 3.24272 14.85503 0.005361 0.001015 -0.004467
3.09819 19.50401 6.69953 0.132943 -0.783580 -0.290174
2.86304 3.24470 7.46755 0.006392 0.002120 0.001203
5.14822 19.95999 9.70497 -0.016033 0.997173 -0.518042
4.79712 3.24427 3.91660 0.004925 -0.002292 0.000650
3.15056 19.54014 12.28388 0.003374 0.016768 0.017703
2.86264 3.24223 12.93246 0.004086 0.002030 0.003384
5.03847 19.46901 15.69887 -0.008844 0.003534 0.007173
4.79606 3.24837 9.38402 0.005507 -0.001917 -0.002846
6.96005 19.49354 1.18846 -0.009082 -0.004138 0.003508
6.73070 3.24505 1.99800 0.004717 -0.000527 -0.000609
8.96200 19.48621 4.69522 -0.007277 -0.021496 0.000164
8.66284 3.24366 14.85491 0.005487 0.000970 -0.004255
7.00008 19.44606 6.58192 -0.016534 -0.008024 0.004436
6.73012 3.24486 7.46784 0.006710 -0.000032 0.001225
8.87299 19.39233 10.22855 -0.036885 -0.002171 -0.015612
8.66422 3.24457 3.91642 0.005068 -0.003963 0.001523
6.91407 19.45514 12.16205 -0.096698 0.065102 -0.063745
6.72912 3.24198 12.93220 0.003351 0.002108 0.003776
8.87657 19.49346 15.65218 -0.008753 -0.002558 0.006056
8.66283 3.24652 9.38438 0.004438 -0.003605 -0.002320
6.82749 25.02444 6.48828 0.224426 0.031205 -0.040879
4.60477 23.02962 10.24674 -0.316003 -0.206374 0.072931
8.12365 24.97088 9.94414 -0.179420 0.188006 0.045320
2.47233 21.45909 8.24902 -0.268866 -0.352693 0.754773
7.49316 22.66121 5.28310 -0.051502 -0.003549 -0.018114
9.84616 23.07346 10.27265 0.169340 -0.134200 0.045340
10.04679 19.54433 0.49407 0.004038 -0.005377 0.004794
11.35500 3.17499 2.65061 -0.004813 0.000455 -0.001982
0.54282 19.59854 5.32940 0.012451 -0.010595 -0.013641
1.68646 3.17251 14.20177 -0.003049 0.002065 0.000737
10.14926 19.51362 5.96644 0.034144 0.012415 0.024349
11.35461 3.17531 8.12116 -0.004495 0.002131 -0.001888
0.48064 19.54656 10.86616 0.070192 0.023467 -0.039921
1.68758 3.17573 3.26292 -0.004988 0.000201 0.002047
10.09678 19.53346 11.46050 0.000233 -0.009846 -0.003385
11.35340 3.17312 13.58622 -0.004198 0.001196 -0.000709
0.38310 19.54709 16.33588 0.004956 -0.003145 -0.004640
1.68702 3.17713 8.73196 -0.004507 0.000905 0.001101
2.33069 19.55871 0.50832 0.004119 -0.004927 0.003268
3.62108 3.17478 2.65087 -0.004938 0.000392 -0.002062
4.15083 19.58034 5.32589 0.034651 -0.041756 0.027948
5.55364 3.17259 14.20164 -0.003648 0.002202 0.001077
2.77128 20.34699 7.11724 -0.022496 0.346823 0.186281
3.62072 3.17718 8.12143 -0.005334 0.002435 -0.003171
2.44659 20.84163 9.03042 -0.066319 0.474023 -0.343500
5.55471 3.17680 3.26273 -0.005227 -0.000260 0.002014
2.55154 19.58257 11.49986 -0.000408 0.004057 -0.008969
3.61991 3.17307 13.58601 -0.004137 0.001502 -0.000870
4.27349 19.54645 16.34814 0.004784 -0.001455 -0.000046
5.55440 3.17971 8.73108 -0.005122 0.000393 0.001209
6.20267 19.54984 0.52924 0.005519 -0.000291 0.002941
7.48848 3.17626 2.65132 -0.005422 -0.000227 -0.002354
8.19869 19.59969 5.33484 0.003184 -0.015822 0.002397
9.42014 3.17315 14.20161 -0.003195 0.001882 0.000827
6.21550 19.52063 5.96263 0.012811 -0.004004 0.010598
7.48779 3.17761 8.12187 -0.005047 0.001219 -0.002923
8.10052 19.40886 10.86769 -0.001851 0.033676 -0.003753
9.42186 3.17756 3.26248 -0.005392 -0.000929 0.001466
6.08288 19.69381 11.68437 0.047635 0.002181 -0.079439
7.48642 3.17283 13.58575 -0.004429 0.001511 -0.001361
8.12419 19.55600 16.31234 0.004958 -0.001534 -0.002275
9.42119 3.17757 8.73167 -0.005087 0.000125 0.001210
9.18870 23.17603 12.26926 -0.014846 -0.031211 -0.043757
10.78330 22.45111 11.97116 0.009353 -0.033599 0.080505
11.04319 24.69685 12.99141 0.012149 0.040870 -0.034038
10.07604 25.43710 11.67557 0.022863 0.004730 0.015180
0.06837 24.72625 11.31520 -0.006992 0.015639 0.025760
3.06563 24.21458 9.52352 -0.062202 -0.137720 0.268506
2.57784 22.75080 10.46211 0.028504 0.212781 0.008223
2.23587 24.81099 11.84010 0.097282 0.007756 -0.052190
3.96505 25.24220 11.62995 -0.143707 -0.116898 0.120735
3.49293 23.77287 12.56355 0.011976 0.128317 -0.161372
3.38952 23.40582 7.65256 -0.009547 0.027556 0.062947
4.55388 24.73188 7.63091 0.069377 -0.047895 0.030758
3.13564 24.71883 5.59319 0.042729 -0.040190 0.003780
3.67792 23.07301 5.18519 0.013453 0.013085 -0.016796
4.82447 24.44335 5.15426 -0.013818 -0.000368 -0.020167
6.18972 22.13630 3.76656 -0.010007 0.011472 -0.025274
6.43399 23.89189 3.96690 0.043159 -0.056626 -0.049735
7.64242 23.01361 1.94722 0.030163 0.012050 -0.047782
8.59248 21.91506 2.98592 -0.023041 0.030287 0.005555
8.79001 23.68150 3.14632 -0.008427 -0.030238 -0.036302
0.39410 21.45635 8.51621 0.167184 0.156405 0.183004
1.22581 22.99959 8.95194 -0.069381 -0.188924 0.053033
11.51254 23.15375 6.88705 0.099481 -0.051614 -0.173318
0.90103 21.87511 6.11340 0.009395 0.109246 -0.115805
1.64420 23.46510 6.57497 -0.251317 -0.221255 -0.168885
8.71278 25.85955 6.78704 -0.026783 0.032767 -0.166010
8.29561 25.52349 5.06739 -0.005209 -0.060849 0.174020
8.20048 27.96663 5.52955 -0.060315 -0.062906 0.079686
7.00851 27.67520 6.84144 -0.009817 0.084342 -0.163207
6.57823 27.34146 5.12503 0.046879 0.035859 0.139575
6.52065 25.80800 8.89602 0.063837 0.006811 0.111706
6.18130 25.36569 10.60073 0.098798 -0.035858 -0.094366
7.80245 27.11970 11.38848 -0.132750 0.047316 -0.137366
6.49365 27.81951 10.36458 0.063195 0.222019 0.067838
8.14329 27.55119 9.68558 -0.164806 0.069866 0.127952
8.94816 22.08745 7.62306 0.062190 -0.132515 -0.109925
9.41987 23.77271 7.34669 0.058468 0.006475 -0.045779
5.24756 21.83669 6.80174 -0.064816 -0.076110 -0.153277
7.60334 21.25811 9.96469 0.253114 -0.309049 0.135082
6.82781 22.31016 11.18128 0.118441 -0.084610 0.073059
8.62280 23.13005 7.74561 -0.061646 -0.043336 0.043839
5.43721 22.72831 7.42108 -0.054462 -0.198473 0.066373
7.09217 22.21015 10.11936 0.124641 -0.174682 -0.017905
10.11326 23.27058 11.66927 0.052241 -0.025473 0.001907
10.76243 24.61790 11.92871 0.006072 0.002521 0.032430
3.29709 23.58741 10.40872 -0.106742 -0.159191 -0.012377
3.24829 24.40270 11.68883 0.185828 0.003053 0.037853
4.29758 23.76764 7.16623 0.066864 -0.105458 0.000973
3.97240 24.00681 5.68867 0.027128 -0.010469 0.042780
6.94537 22.91159 3.98305 0.038683 -0.046700 -0.083892
8.06205 22.87794 2.95449 -0.046463 0.001512 0.026572
1.19592 22.16307 8.23548 -0.474295 -0.206149 -0.240283
0.91072 22.68834 6.85012 0.035732 0.297860 0.167732
7.89694 25.88614 6.03703 0.059715 0.014866 -0.012523
7.38759 27.30506 5.87415 -0.125975 -0.043740 0.041524
6.94991 25.77844 9.91728 0.010429 0.092504 0.168015
7.37143 27.15981 10.37243 -0.036203 0.037178 -0.127047
-----------------------------------------------------------------------------------
total drift: 0.044998 -0.082418 0.052931
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1554.1002607831 eV
energy without entropy= -1554.1133139044 energy(sigma->0) = -1554.10461182
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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 %