vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.01.15 20:50:56
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 0.995 0.368 0.270- 3 2.37 147 2.37 14 2.37 2 2.37
2 0.995 0.436 0.187- 4 2.37 148 2.37 13 2.37 1 2.37
3 0.120 0.368 0.353- 32 2.37 1 2.37 49 2.37 20 2.37
4 0.120 0.436 0.103- 47 2.37 2 2.37 50 2.37 35 2.37
5 0.996 0.641 0.267- 206 1.70 7 2.37 10 2.37 151 2.38
6 0.997 0.163 0.187- 194 1.69 152 2.38 8 2.38 9 2.39
7 0.121 0.642 0.350- 207 1.66 5 2.37 53 2.37 28 2.41
8 0.122 0.163 0.103- 195 1.69 54 2.38 6 2.38 43 2.39
9 0.995 0.232 0.269- 14 2.37 155 2.38 11 2.38 6 2.39
10 0.994 0.572 0.186- 13 2.36 156 2.37 5 2.37 12 2.38
11 0.120 0.232 0.354- 32 2.37 57 2.38 9 2.38 24 2.39
12 0.120 0.572 0.102- 47 2.35 58 2.38 10 2.38 39 2.39
13 0.995 0.504 0.270- 10 2.36 15 2.37 159 2.37 2 2.37
14 0.995 0.300 0.187- 9 2.37 16 2.37 160 2.37 1 2.37
15 0.120 0.504 0.353- 20 2.37 13 2.37 61 2.37 28 2.38
16 0.120 0.300 0.103- 43 2.37 35 2.37 14 2.37 62 2.37
17 0.995 0.368 0.603- 30 2.37 19 2.37 163 2.37 18 2.37
18 0.995 0.436 0.520- 29 2.37 20 2.37 164 2.37 17 2.37
19 0.120 0.368 0.687- 17 2.37 65 2.37 48 2.37 36 2.37
20 0.120 0.436 0.437- 15 2.37 18 2.37 66 2.37 3 2.37
21 0.999 0.642 0.603- 208 1.69 23 2.38 167 2.38 122 2.39
22 0.997 0.163 0.520- 196 1.69 24 2.38 168 2.38 25 2.39
23 0.123 0.641 0.688- 209 1.70 69 2.38 21 2.38 44 2.38
24 0.122 0.163 0.436- 197 1.69 22 2.38 70 2.38 11 2.39
25 0.995 0.232 0.602- 30 2.37 171 2.38 27 2.38 22 2.39
26 0.495 0.573 0.521- 124 2.39 76 2.39 125 2.39 117 2.41
27 0.120 0.232 0.687- 48 2.37 73 2.38 25 2.38 40 2.39
28 0.120 0.573 0.435- 15 2.38 122 2.39 74 2.39 7 2.41
29 0.995 0.504 0.603- 18 2.37 31 2.37 175 2.37 122 2.37
30 0.995 0.300 0.520- 25 2.37 17 2.37 32 2.37 176 2.37
31 0.120 0.504 0.687- 44 2.36 29 2.37 77 2.37 36 2.37
32 0.120 0.300 0.437- 11 2.37 3 2.37 30 2.37 78 2.37
33 0.995 0.368 0.937- 46 2.37 35 2.37 179 2.37 34 2.37
34 0.995 0.436 0.853- 45 2.37 36 2.37 180 2.37 33 2.37
35 0.120 0.368 0.020- 16 2.37 33 2.37 81 2.37 4 2.37
36 0.120 0.436 0.770- 34 2.37 82 2.37 31 2.37 19 2.37
37 0.997 0.641 0.936- 210 1.69 183 2.38 39 2.38 138 2.39
38 0.997 0.163 0.854- 198 1.69 184 2.38 40 2.38 41 2.39
39 0.121 0.641 0.021- 211 1.69 85 2.38 37 2.38 12 2.39
40 0.122 0.163 0.769- 199 1.69 86 2.38 38 2.38 27 2.39
41 0.995 0.232 0.936- 46 2.37 43 2.38 187 2.38 38 2.39
42 0.496 0.572 0.855- 141 2.35 92 2.37 140 2.38 133 2.39
43 0.120 0.232 0.021- 16 2.37 41 2.38 89 2.38 8 2.39
44 0.120 0.572 0.770- 31 2.36 138 2.38 90 2.38 23 2.38
45 0.995 0.504 0.937- 138 2.36 34 2.37 47 2.37 191 2.37
46 0.995 0.300 0.853- 41 2.37 33 2.37 48 2.37 192 2.37
47 0.120 0.504 0.020- 12 2.35 4 2.37 45 2.37 93 2.37
48 0.120 0.300 0.770- 27 2.37 46 2.37 94 2.37 19 2.37
49 0.245 0.368 0.270- 3 2.37 51 2.37 62 2.37 50 2.37
50 0.245 0.436 0.187- 4 2.37 52 2.37 61 2.37 49 2.37
51 0.370 0.368 0.353- 80 2.37 49 2.37 97 2.37 68 2.37
52 0.370 0.436 0.103- 95 2.37 50 2.37 98 2.37 83 2.37
53 0.246 0.641 0.266- 212 1.70 58 2.37 55 2.37 7 2.37
54 0.247 0.163 0.187- 200 1.69 8 2.38 56 2.38 57 2.39
55 0.370 0.642 0.352- 213 1.67 53 2.37 101 2.38 76 2.39
56 0.372 0.163 0.103- 201 1.69 102 2.38 54 2.38 91 2.39
57 0.245 0.232 0.269- 62 2.37 11 2.38 59 2.38 54 2.39
58 0.245 0.571 0.186- 61 2.36 53 2.37 12 2.38 60 2.38
59 0.370 0.232 0.354- 80 2.37 105 2.38 57 2.38 72 2.39
60 0.370 0.572 0.102- 95 2.36 58 2.38 106 2.38 87 2.39
61 0.245 0.504 0.270- 58 2.36 15 2.37 63 2.37 50 2.37
62 0.245 0.300 0.187- 57 2.37 16 2.37 64 2.37 49 2.37
63 0.370 0.504 0.353- 68 2.37 61 2.37 109 2.37 76 2.37
64 0.370 0.300 0.103- 91 2.37 83 2.37 62 2.37 110 2.37
65 0.245 0.368 0.603- 78 2.37 67 2.37 19 2.37 66 2.37
66 0.245 0.436 0.520- 77 2.37 68 2.37 20 2.37 65 2.37
67 0.370 0.368 0.687- 65 2.37 113 2.37 96 2.37 84 2.37
68 0.370 0.436 0.437- 63 2.37 66 2.37 114 2.37 51 2.37
69 0.249 0.642 0.606- 214 1.67 71 2.37 23 2.38 74 2.40
70 0.247 0.163 0.520- 202 1.69 72 2.38 24 2.38 73 2.39
71 0.373 0.640 0.692- 215 1.70 92 2.36 69 2.37 117 2.37
72 0.372 0.163 0.436- 203 1.69 70 2.38 118 2.38 59 2.39
73 0.245 0.232 0.602- 78 2.37 27 2.38 75 2.38 70 2.39
74 0.245 0.573 0.521- 77 2.39 76 2.39 28 2.39 69 2.40
75 0.370 0.232 0.687- 96 2.37 121 2.38 73 2.38 88 2.39
76 0.370 0.573 0.436- 63 2.37 74 2.39 26 2.39 55 2.39
77 0.245 0.504 0.603- 66 2.37 31 2.37 79 2.37 74 2.39
78 0.245 0.300 0.520- 73 2.37 65 2.37 32 2.37 80 2.37
79 0.370 0.504 0.687- 92 2.36 77 2.37 125 2.37 84 2.37
80 0.370 0.300 0.437- 59 2.37 51 2.37 78 2.37 126 2.37
81 0.245 0.368 0.937- 94 2.37 83 2.37 35 2.37 82 2.37
82 0.245 0.436 0.853- 93 2.37 84 2.37 36 2.37 81 2.37
83 0.370 0.368 0.020- 64 2.37 81 2.37 129 2.37 52 2.37
84 0.370 0.436 0.770- 82 2.37 130 2.37 79 2.37 67 2.37
85 0.247 0.641 0.937- 216 1.70 39 2.38 87 2.38 90 2.39
86 0.247 0.163 0.854- 204 1.69 40 2.38 88 2.38 89 2.39
87 0.372 0.642 0.021- 217 1.69 133 2.38 85 2.38 60 2.39
88 0.372 0.163 0.769- 205 1.69 134 2.38 86 2.38 75 2.39
89 0.245 0.232 0.936- 94 2.37 91 2.38 43 2.38 86 2.39
90 0.245 0.572 0.855- 93 2.35 92 2.38 44 2.38 85 2.39
91 0.370 0.232 0.021- 64 2.37 89 2.38 137 2.38 56 2.39
92 0.371 0.571 0.772- 79 2.36 71 2.36 42 2.37 90 2.38
93 0.245 0.504 0.937- 90 2.35 82 2.37 47 2.37 95 2.37
94 0.245 0.300 0.853- 89 2.37 81 2.37 48 2.37 96 2.37
95 0.370 0.504 0.020- 60 2.36 52 2.37 93 2.37 141 2.37
96 0.370 0.300 0.770- 75 2.37 94 2.37 142 2.37 67 2.37
97 0.495 0.368 0.270- 51 2.37 99 2.37 110 2.37 98 2.37
98 0.495 0.436 0.187- 52 2.37 100 2.37 109 2.37 97 2.37
99 0.620 0.368 0.353- 128 2.37 97 2.37 145 2.37 116 2.37
100 0.620 0.436 0.103- 143 2.37 98 2.37 146 2.37 131 2.37
101 0.496 0.642 0.269- 230 1.70 103 2.38 55 2.38 106 2.39
102 0.497 0.163 0.187- 218 1.69 56 2.38 104 2.38 105 2.39
103 0.622 0.641 0.352- 231 1.69 149 2.37 101 2.38 124 2.39
104 0.622 0.163 0.103- 219 1.69 102 2.38 150 2.38 139 2.39
105 0.495 0.232 0.269- 110 2.37 59 2.38 107 2.38 102 2.39
106 0.495 0.572 0.188- 109 2.36 108 2.38 60 2.38 101 2.39
107 0.620 0.232 0.354- 128 2.37 153 2.38 105 2.38 120 2.39
108 0.620 0.572 0.103- 143 2.36 154 2.38 106 2.38 135 2.39
109 0.495 0.504 0.270- 106 2.36 63 2.37 111 2.37 98 2.37
110 0.495 0.300 0.187- 105 2.37 64 2.37 112 2.37 97 2.37
111 0.620 0.504 0.353- 116 2.37 109 2.37 157 2.37 124 2.37
112 0.620 0.300 0.103- 139 2.37 131 2.37 110 2.37 158 2.37
113 0.495 0.368 0.603- 126 2.37 115 2.37 67 2.37 114 2.37
114 0.495 0.436 0.520- 125 2.37 116 2.37 68 2.37 113 2.37
115 0.620 0.368 0.687- 113 2.37 161 2.37 144 2.37 132 2.37
116 0.620 0.436 0.437- 111 2.37 114 2.37 162 2.37 99 2.37
117 0.496 0.643 0.606- 232 1.68 71 2.37 119 2.38 26 2.41
118 0.497 0.163 0.520- 220 1.69 120 2.38 72 2.38 121 2.39
119 0.623 0.641 0.688- 233 1.70 117 2.38 165 2.38 140 2.39
120 0.622 0.163 0.436- 221 1.69 118 2.38 166 2.38 107 2.39
121 0.495 0.232 0.602- 126 2.37 75 2.38 123 2.38 118 2.39
122 0.996 0.572 0.520- 29 2.37 172 2.39 28 2.39 21 2.39
123 0.620 0.232 0.687- 144 2.37 169 2.38 121 2.38 136 2.39
124 0.620 0.572 0.436- 111 2.37 26 2.39 170 2.39 103 2.39
125 0.495 0.504 0.603- 114 2.37 79 2.37 127 2.37 26 2.39
126 0.495 0.300 0.520- 121 2.37 113 2.37 80 2.37 128 2.37
127 0.620 0.504 0.687- 140 2.36 125 2.37 173 2.37 132 2.37
128 0.620 0.300 0.437- 107 2.37 99 2.37 126 2.37 174 2.37
129 0.495 0.368 0.937- 142 2.37 131 2.37 83 2.37 130 2.37
130 0.495 0.436 0.853- 141 2.37 132 2.37 84 2.37 129 2.37
131 0.620 0.368 0.020- 112 2.37 129 2.37 177 2.37 100 2.37
132 0.620 0.436 0.770- 130 2.37 178 2.37 127 2.37 115 2.37
133 0.497 0.641 0.937- 234 1.69 135 2.37 87 2.38 42 2.39
134 0.497 0.163 0.854- 222 1.69 88 2.38 136 2.38 137 2.39
135 0.622 0.641 0.021- 235 1.69 133 2.37 181 2.38 108 2.39
136 0.622 0.163 0.769- 223 1.69 182 2.38 134 2.38 123 2.39
137 0.495 0.232 0.936- 142 2.37 139 2.38 91 2.38 134 2.39
138 0.995 0.572 0.854- 45 2.36 44 2.38 188 2.38 37 2.39
139 0.620 0.232 0.021- 112 2.37 137 2.38 185 2.38 104 2.39
140 0.620 0.572 0.770- 127 2.36 186 2.38 42 2.38 119 2.39
141 0.495 0.504 0.937- 42 2.35 130 2.37 95 2.37 143 2.37
142 0.495 0.300 0.853- 137 2.37 129 2.37 96 2.37 144 2.37
143 0.620 0.504 0.020- 108 2.36 100 2.37 141 2.37 189 2.37
144 0.620 0.300 0.770- 123 2.37 142 2.37 190 2.37 115 2.37
145 0.745 0.368 0.270- 99 2.37 147 2.37 158 2.37 146 2.37
146 0.745 0.436 0.187- 100 2.37 148 2.37 157 2.37 145 2.37
147 0.870 0.368 0.353- 176 2.37 145 2.37 1 2.37 164 2.37
148 0.870 0.436 0.103- 191 2.37 146 2.37 2 2.37 179 2.37
149 0.747 0.641 0.268- 236 1.70 103 2.37 151 2.38 154 2.38
150 0.747 0.163 0.187- 224 1.69 104 2.38 152 2.38 153 2.39
151 0.872 0.641 0.353- 237 1.69 5 2.38 149 2.38 172 2.39
152 0.872 0.163 0.103- 225 1.69 6 2.38 150 2.38 187 2.39
153 0.745 0.232 0.269- 158 2.37 107 2.38 155 2.38 150 2.39
154 0.745 0.572 0.187- 157 2.36 156 2.38 108 2.38 149 2.38
155 0.870 0.232 0.354- 176 2.37 9 2.38 153 2.38 168 2.39
156 0.870 0.572 0.102- 191 2.35 10 2.37 154 2.38 183 2.39
157 0.745 0.504 0.270- 154 2.36 111 2.37 159 2.37 146 2.37
158 0.745 0.300 0.187- 153 2.37 112 2.37 160 2.37 145 2.37
159 0.870 0.504 0.353- 172 2.36 164 2.37 13 2.37 157 2.37
160 0.870 0.300 0.103- 187 2.37 179 2.37 14 2.37 158 2.37
161 0.745 0.368 0.603- 174 2.37 163 2.37 115 2.37 162 2.37
162 0.745 0.436 0.520- 173 2.37 164 2.37 116 2.37 161 2.37
163 0.870 0.368 0.687- 17 2.37 161 2.37 192 2.37 180 2.37
164 0.870 0.436 0.437- 159 2.37 18 2.37 162 2.37 147 2.37
165 0.748 0.641 0.603- 238 1.69 167 2.38 119 2.38 170 2.39
166 0.747 0.163 0.520- 226 1.69 168 2.38 120 2.38 169 2.39
167 0.873 0.642 0.687- 239 1.70 165 2.38 21 2.38 188 2.39
168 0.872 0.163 0.436- 227 1.69 166 2.38 22 2.38 155 2.39
169 0.745 0.232 0.602- 174 2.37 123 2.38 171 2.38 166 2.39
170 0.745 0.572 0.521- 173 2.36 172 2.38 124 2.39 165 2.39
171 0.870 0.232 0.687- 192 2.37 25 2.38 169 2.38 184 2.39
172 0.870 0.572 0.436- 159 2.36 170 2.38 122 2.39 151 2.39
173 0.745 0.504 0.603- 170 2.36 162 2.37 127 2.37 175 2.37
174 0.745 0.300 0.520- 169 2.37 161 2.37 128 2.37 176 2.37
175 0.870 0.504 0.687- 188 2.36 173 2.37 29 2.37 180 2.37
176 0.870 0.300 0.437- 155 2.37 147 2.37 30 2.37 174 2.37
177 0.745 0.368 0.937- 190 2.37 179 2.37 131 2.37 178 2.37
178 0.745 0.436 0.853- 189 2.37 180 2.37 132 2.37 177 2.37
179 0.870 0.368 0.020- 160 2.37 33 2.37 177 2.37 148 2.37
180 0.870 0.436 0.770- 34 2.37 178 2.37 175 2.37 163 2.37
181 0.747 0.641 0.936- 240 1.69 183 2.37 135 2.38 186 2.39
182 0.747 0.163 0.854- 228 1.69 136 2.38 184 2.38 185 2.39
183 0.872 0.641 0.020- 241 1.69 181 2.37 37 2.38 156 2.39
184 0.872 0.163 0.769- 229 1.69 38 2.38 182 2.38 171 2.39
185 0.745 0.232 0.936- 190 2.37 187 2.38 139 2.38 182 2.39
186 0.745 0.572 0.854- 189 2.36 140 2.38 188 2.38 181 2.39
187 0.870 0.232 0.021- 160 2.37 185 2.38 41 2.38 152 2.39
188 0.870 0.572 0.769- 175 2.36 138 2.38 186 2.38 167 2.39
189 0.745 0.504 0.937- 186 2.36 178 2.37 143 2.37 191 2.37
190 0.745 0.300 0.853- 185 2.37 177 2.37 144 2.37 192 2.37
191 0.870 0.504 0.020- 156 2.35 148 2.37 45 2.37 189 2.37
192 0.870 0.300 0.770- 171 2.37 46 2.37 190 2.37 163 2.37
193 0.420 0.785 0.570- 242 1.36 243 1.43 290 1.61 244 1.63
194 0.002 0.117 0.253- 270 1.00 6 1.69
195 0.127 0.117 0.037- 247 1.00 8 1.69
196 0.002 0.117 0.586- 272 1.00 22 1.69
197 0.127 0.117 0.370- 249 1.00 24 1.69
198 0.002 0.117 0.920- 274 1.00 38 1.69
199 0.127 0.117 0.703- 251 1.00 40 1.69
200 0.252 0.117 0.253- 252 1.00 54 1.69
201 0.377 0.117 0.037- 253 1.00 56 1.69
202 0.252 0.117 0.586- 254 1.00 70 1.69
203 0.377 0.117 0.370- 255 1.00 72 1.69
204 0.252 0.117 0.920- 256 1.00 86 1.69
205 0.377 0.117 0.703- 257 1.00 88 1.69
206 0.001 0.687 0.201- 282 1.00 5 1.70
207 0.125 0.691 0.405- 259 0.99 7 1.66
208 0.007 0.688 0.538- 284 1.00 21 1.69
209 0.127 0.687 0.754- 260 1.00 23 1.70
210 0.002 0.687 0.870- 286 1.00 37 1.69
211 0.126 0.687 0.086- 262 1.00 39 1.69
212 0.252 0.687 0.201- 263 1.00 53 1.70
213 0.370 0.688 0.415- 264 1.00 55 1.67
214 0.256 0.688 0.543- 312 1.01 69 1.67
215 0.378 0.686 0.758- 265 1.00 71 1.70
216 0.251 0.687 0.871- 266 1.00 85 1.70
217 0.377 0.687 0.086- 267 1.01 87 1.69
218 0.502 0.117 0.253- 246 1.00 102 1.69
219 0.627 0.117 0.037- 271 1.00 104 1.69
220 0.502 0.117 0.586- 248 1.00 118 1.69
221 0.627 0.117 0.370- 273 1.00 120 1.69
222 0.502 0.117 0.920- 250 1.00 134 1.69
223 0.627 0.117 0.703- 275 1.00 136 1.69
224 0.752 0.117 0.253- 276 1.00 150 1.69
225 0.877 0.117 0.037- 277 1.00 152 1.69
226 0.752 0.117 0.586- 278 1.00 166 1.69
227 0.877 0.117 0.370- 279 1.00 168 1.69
228 0.752 0.117 0.920- 280 1.00 182 1.69
229 0.877 0.117 0.703- 281 1.00 184 1.69
230 0.502 0.688 0.203- 258 1.00 101 1.70
231 0.633 0.687 0.417- 283 0.91 103 1.69
232 0.496 0.691 0.547- 117 1.68
233 0.629 0.687 0.755- 285 1.00 119 1.70
234 0.503 0.687 0.871- 261 1.01 133 1.69
235 0.627 0.687 0.087- 287 1.00 135 1.69
236 0.752 0.687 0.203- 288 1.00 149 1.70
237 0.879 0.687 0.419- 289 1.00 151 1.69
238 0.752 0.687 0.537- 313 1.00 165 1.69
239 0.877 0.687 0.753- 291 1.00 167 1.70
240 0.753 0.687 0.870- 292 1.00 181 1.69
241 0.876 0.687 0.085- 293 1.00 183 1.69
242 0.338 0.781 0.540- 193 1.36 320 1.45
243 0.463 0.776 0.646- 314 1.21 193 1.43
244 0.485 0.802 0.498- 316 1.12 193 1.63
245 0.270 0.818 0.617- 318 1.39
246 0.453 0.114 0.293- 218 1.00
247 0.078 0.114 0.997- 195 1.00
248 0.453 0.114 0.626- 220 1.00
249 0.078 0.114 0.330- 197 1.00
250 0.453 0.114 0.959- 222 1.00
251 0.078 0.114 0.664- 199 1.00
252 0.203 0.114 0.293- 200 1.00
253 0.328 0.114 0.997- 201 1.00
254 0.203 0.114 0.626- 202 1.00
255 0.328 0.114 0.330- 203 1.00
256 0.203 0.114 0.959- 204 1.00
257 0.328 0.114 0.664- 205 1.00
258 0.453 0.690 0.163- 230 1.00
259 0.091 0.692 0.456- 207 0.99
260 0.078 0.689 0.794- 209 1.00
261 0.454 0.689 0.831- 234 1.01
262 0.077 0.690 0.126- 211 1.00
263 0.203 0.690 0.162- 212 1.00
264 0.324 0.689 0.457- 213 1.00
265 0.328 0.688 0.797- 215 1.00
266 0.202 0.689 0.831- 216 1.00
267 0.328 0.689 0.126- 217 1.01
268 0.163 0.812 0.682- 318 1.07
269 0.201 0.896 0.677- 319 1.08
270 0.953 0.114 0.293- 194 1.00
271 0.578 0.114 0.997- 219 1.00
272 0.953 0.114 0.626- 196 1.00
273 0.578 0.114 0.330- 221 1.00
274 0.953 0.114 0.959- 198 1.00
275 0.578 0.114 0.664- 223 1.00
276 0.703 0.114 0.293- 224 1.00
277 0.828 0.114 0.997- 225 1.00
278 0.703 0.114 0.626- 226 1.00
279 0.828 0.114 0.330- 227 1.00
280 0.703 0.114 0.959- 228 1.00
281 0.828 0.114 0.664- 229 1.00
282 0.952 0.689 0.162- 206 1.00
283 0.588 0.701 0.444- 231 0.91
284 0.960 0.690 0.496- 208 1.00
285 0.579 0.689 0.794- 233 1.00
286 0.953 0.690 0.830- 210 1.00
287 0.578 0.690 0.126- 235 1.00
288 0.703 0.690 0.163- 236 1.00
289 0.830 0.689 0.459- 237 1.00
290 0.381 0.734 0.545- 193 1.61
291 0.829 0.690 0.793- 239 1.00
292 0.704 0.689 0.830- 240 1.00
293 0.827 0.690 0.126- 241 1.00
294 0.552 0.797 0.678- 314 0.81
295 0.494 0.828 0.655- 314 0.84
296 0.521 0.831 0.804- 315 0.90
297 0.496 0.788 0.804- 315 0.83
298 0.441 0.820 0.782- 315 0.79
299 0.578 0.793 0.522- 316 0.96
300 0.562 0.792 0.427- 316 0.89
301 0.628 0.849 0.425- 317 0.88
302 0.567 0.861 0.493- 317 0.88
303 0.551 0.860 0.398- 317 0.95
304 0.258 0.799 0.734- 318 1.08
305 0.194 0.876 0.775- 319 1.06
306 0.295 0.883 0.730- 319 1.06
307 0.347 0.808 0.424- 320 1.02
308 0.268 0.770 0.435- 320 1.03
309 0.215 0.845 0.421- 321 1.09
310 0.274 0.862 0.507- 321 1.03
311 0.195 0.824 0.519- 321 1.02
312 0.253 0.721 0.563- 214 1.01
313 0.704 0.688 0.496- 238 1.00
314 0.502 0.804 0.686- 294 0.81 295 0.84 243 1.21 315 1.48
315 0.489 0.811 0.774- 298 0.79 297 0.83 296 0.90 314 1.48
316 0.553 0.806 0.474- 300 0.89 299 0.96 244 1.12 317 1.28
317 0.576 0.846 0.446- 301 0.88 302 0.88 303 0.95 316 1.28
318 0.228 0.823 0.691- 268 1.07 304 1.08 245 1.39 319 1.49
319 0.230 0.872 0.720- 306 1.06 305 1.06 269 1.08 318 1.49
320 0.300 0.798 0.464- 307 1.02 308 1.03 321 1.39 242 1.45
321 0.243 0.834 0.479- 311 1.02 310 1.03 309 1.09 320 1.39
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.4677200000
B/A-ratio = 1.0606611705
C/A-ratio = 1.8404600032
Lattice vectors:
A1 = ( -15.4677200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 16.4060100000)
A3 = ( 0.0000000000, 28.4677200000, 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 : 7224.0702
direct lattice vectors reciprocal lattice vectors
15.467720000 0.000000000 0.000000000 0.064650769 0.000000000 0.000000000
0.000000000 28.467720000 0.000000000 0.000000000 0.035127506 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
15.467720000 28.467720000 16.406010000 0.064650769 0.035127506 0.060953273
position of ions in fractional coordinates (direct lattice)
0.994868830 0.368195300 0.269957920
0.994868830 0.436113110 0.186624580
0.119868830 0.368195300 0.353291250
0.119868830 0.436113110 0.103291250
0.996150470 0.640752010 0.267145060
0.996683080 0.162544480 0.187160820
0.121113660 0.642242740 0.350211250
0.121681330 0.162550480 0.102610070
0.994945740 0.232085920 0.269000970
0.994366910 0.571563070 0.186309300
0.119968610 0.232163030 0.353930900
0.119566070 0.571900240 0.101960880
0.994868830 0.504030910 0.269957920
0.994868830 0.300277500 0.186624580
0.119868830 0.504030910 0.353291250
0.119868830 0.300277500 0.103291250
0.994868830 0.368195300 0.603291250
0.994868830 0.436113110 0.519957920
0.119868830 0.368195300 0.686624580
0.119868830 0.436113110 0.436624580
0.998772980 0.641617870 0.602640790
0.996954120 0.162623410 0.520393690
0.122655010 0.641053970 0.688304940
0.121935050 0.162663580 0.435848040
0.994905510 0.232080760 0.602386460
0.494787830 0.573358290 0.521248520
0.119889630 0.232106080 0.687377250
0.120413990 0.573238120 0.435038360
0.994868830 0.504030910 0.603291250
0.994868830 0.300277500 0.519957920
0.119868830 0.504030910 0.686624580
0.119868830 0.300277500 0.436624580
0.994868830 0.368195300 0.936624580
0.994868830 0.436113110 0.853291250
0.119868830 0.368195300 0.019957920
0.119868830 0.436113110 0.769957920
0.996736150 0.641380110 0.935869500
0.996900710 0.162641310 0.853784030
0.121492220 0.641479790 0.020519980
0.121930160 0.162615810 0.769251240
0.994932780 0.232090730 0.935826600
0.496053590 0.571865880 0.855064470
0.119911380 0.232102320 0.020789750
0.120270440 0.571790910 0.769785520
0.994868830 0.504030910 0.936624580
0.994868830 0.300277500 0.853291250
0.119868830 0.504030910 0.019957920
0.119868830 0.300277500 0.769957920
0.244868830 0.368195300 0.269957920
0.244868830 0.436113110 0.186624580
0.369868830 0.368195300 0.353291250
0.369868830 0.436113110 0.103291250
0.246124090 0.640627560 0.266387210
0.246680570 0.162549050 0.187155870
0.369624780 0.641596760 0.352106390
0.371679350 0.162553580 0.102607310
0.244959250 0.232085440 0.269006190
0.244789540 0.571446040 0.185880780
0.369971000 0.232162330 0.353934320
0.370204060 0.571939020 0.102207920
0.244868830 0.504030910 0.269957920
0.244868830 0.300277500 0.186624580
0.369868830 0.504030910 0.353291250
0.369868830 0.300277500 0.103291250
0.244868830 0.368195300 0.603291250
0.244868830 0.436113110 0.519957920
0.369868830 0.368195300 0.686624580
0.369868830 0.436113110 0.436624580
0.249212560 0.641613720 0.606321260
0.246961580 0.162656530 0.520407310
0.372702200 0.639726260 0.691698210
0.371927620 0.162670810 0.435840030
0.244913550 0.232097930 0.602442640
0.245170250 0.573074080 0.520905550
0.369935090 0.232096170 0.687383990
0.370062200 0.572573420 0.435568880
0.244868830 0.504030910 0.603291250
0.244868830 0.300277500 0.519957920
0.369868830 0.504030910 0.686624580
0.369868830 0.300277500 0.436624580
0.244868830 0.368195300 0.936624580
0.244868830 0.436113110 0.853291250
0.369868830 0.368195300 0.019957920
0.369868830 0.436113110 0.769957920
0.246774760 0.641378390 0.936722440
0.246907580 0.162659770 0.853796890
0.372180590 0.641500870 0.020677720
0.371929270 0.162597860 0.769238060
0.244932030 0.232098290 0.935875640
0.245013220 0.571939230 0.854786990
0.369934190 0.232104180 0.020789030
0.370890200 0.570820890 0.771724650
0.244868830 0.504030910 0.936624580
0.244868830 0.300277500 0.853291250
0.369868830 0.504030910 0.019957920
0.369868830 0.300277500 0.769957920
0.494868830 0.368195300 0.269957920
0.494868830 0.436113110 0.186624580
0.619868830 0.368195300 0.353291250
0.619868830 0.436113110 0.103291250
0.496011810 0.641775120 0.269332030
0.496684230 0.162555630 0.187136500
0.622142750 0.641105280 0.352207400
0.621687890 0.162552000 0.102603770
0.494945740 0.232085920 0.269000970
0.494924980 0.572171620 0.187531130
0.619968610 0.232163030 0.353930900
0.619940880 0.571992180 0.102615320
0.494868830 0.504030910 0.269957920
0.494868830 0.300277500 0.186624580
0.619868830 0.504030910 0.353291250
0.619868830 0.300277500 0.103291250
0.494868830 0.368195300 0.603291250
0.494868830 0.436113110 0.519957920
0.619868830 0.368195300 0.686624580
0.619868830 0.436113110 0.436624580
0.496200220 0.642538320 0.606101520
0.496961300 0.162640190 0.520376390
0.622869930 0.641224270 0.688078550
0.621951610 0.162680880 0.435854960
0.494905510 0.232080760 0.602386460
0.995641050 0.572232070 0.520471640
0.619889630 0.232106080 0.687377250
0.619685060 0.572355740 0.436004960
0.494868830 0.504030910 0.603291250
0.494868830 0.300277500 0.519957920
0.619868830 0.504030910 0.686624580
0.619868830 0.300277500 0.436624580
0.494868830 0.368195300 0.936624580
0.494868830 0.436113110 0.853291250
0.619868830 0.368195300 0.019957920
0.619868830 0.436113110 0.769957920
0.497446310 0.641396580 0.936647230
0.496899150 0.162649280 0.853775360
0.622268850 0.641421470 0.020883300
0.621933690 0.162612140 0.769249620
0.494932780 0.232090730 0.935826600
0.995037340 0.571954800 0.854102490
0.619911380 0.232102320 0.020789750
0.620460370 0.571797560 0.769537950
0.494868830 0.504030910 0.936624580
0.494868830 0.300277500 0.853291250
0.619868830 0.504030910 0.019957920
0.619868830 0.300277500 0.769957920
0.744868830 0.368195300 0.269957920
0.744868830 0.436113110 0.186624580
0.869868830 0.368195300 0.353291250
0.869868830 0.436113110 0.103291250
0.747273660 0.640910530 0.268449400
0.746687340 0.162552660 0.187144330
0.872306820 0.641252680 0.353148780
0.871692030 0.162550210 0.102604320
0.744959250 0.232085440 0.269006190
0.745318760 0.571728870 0.186684340
0.869971000 0.232162330 0.353934320
0.869852910 0.571854220 0.101784140
0.744868830 0.504030910 0.269957920
0.744868830 0.300277500 0.186624580
0.869868830 0.504030910 0.353291250
0.869868830 0.300277500 0.103291250
0.744868830 0.368195300 0.603291250
0.744868830 0.436113110 0.519957920
0.869868830 0.368195300 0.686624580
0.869868830 0.436113110 0.436624580
0.747606050 0.641248690 0.603050530
0.746970310 0.162644610 0.520425140
0.873133550 0.641585290 0.686837480
0.871928600 0.162659010 0.435840570
0.744913550 0.232097930 0.602442640
0.745125920 0.572055220 0.520599090
0.869935090 0.232096170 0.687383990
0.870262900 0.572112800 0.435850600
0.744868830 0.504030910 0.603291250
0.744868830 0.300277500 0.519957920
0.869868830 0.504030910 0.686624580
0.869868830 0.300277500 0.436624580
0.744868830 0.368195300 0.936624580
0.744868830 0.436113110 0.853291250
0.869868830 0.368195300 0.019957920
0.869868830 0.436113110 0.769957920
0.747031330 0.641380770 0.935925010
0.746905710 0.162657680 0.853803610
0.871751190 0.641356260 0.020219460
0.871926230 0.162594050 0.769248610
0.744932030 0.232098290 0.935875640
0.745444100 0.571991010 0.854005890
0.869934190 0.232104180 0.020789030
0.870386110 0.572157350 0.768910710
0.744868830 0.504030910 0.936624580
0.744868830 0.300277500 0.853291250
0.869868830 0.504030910 0.019957920
0.869868830 0.300277500 0.769957920
0.419538050 0.784842340 0.570354950
0.001923390 0.116780530 0.252961670
0.126915880 0.116799460 0.036778450
0.002098310 0.116811860 0.586136650
0.126975400 0.116898390 0.370019440
0.001977730 0.116836790 0.919537250
0.127087660 0.116853100 0.703434320
0.251926660 0.116777560 0.252945250
0.376901960 0.116799530 0.036776640
0.252111810 0.116877220 0.586195410
0.376958740 0.116912630 0.369995740
0.251963870 0.116846850 0.919543770
0.377096080 0.116810780 0.703470540
0.000934850 0.686616460 0.201398110
0.124737330 0.691175860 0.405089010
0.006585630 0.687525160 0.538050270
0.126746960 0.686917120 0.754359640
0.001667120 0.687256030 0.870226690
0.125927760 0.687457610 0.085706110
0.252349940 0.686576160 0.200676080
0.370113040 0.688025280 0.414804440
0.256314150 0.687510650 0.543068210
0.377557520 0.685634530 0.757649730
0.251290030 0.687315080 0.871051960
0.377244630 0.687302670 0.086233430
0.501919300 0.116796600 0.252959470
0.626895320 0.116793310 0.036785720
0.502112920 0.116854020 0.586161750
0.626956440 0.116919400 0.370007650
0.501957250 0.116850290 0.919548890
0.627091980 0.116831120 0.703463210
0.751910700 0.116786000 0.252948380
0.876911510 0.116800250 0.036774400
0.752084150 0.116814590 0.586136100
0.876935030 0.116876120 0.370041500
0.751956280 0.116843040 0.919541020
0.877071720 0.116808440 0.703473430
0.502041120 0.687503170 0.203307590
0.632590240 0.686854730 0.416715210
0.495520140 0.690752120 0.547298210
0.628515770 0.686647880 0.754808230
0.502899340 0.687156380 0.870918930
0.627142920 0.687275630 0.086518010
0.752159000 0.687021110 0.203169160
0.878766060 0.686915920 0.419073830
0.751967460 0.686893080 0.536990050
0.877465980 0.687372660 0.752852910
0.752636260 0.687217890 0.870398200
0.876063260 0.687346090 0.085487410
0.338428440 0.781093160 0.539621940
0.462710000 0.775515190 0.645920750
0.485476490 0.801794980 0.498412430
0.270345470 0.817515410 0.616682980
0.452954220 0.114283620 0.292767060
0.077971310 0.114262570 0.996969620
0.453146200 0.114319010 0.625934340
0.077970740 0.114361510 0.330267130
0.452980300 0.114326520 0.959315670
0.078136900 0.114334690 0.663633530
0.202964820 0.114247010 0.292749260
0.327960220 0.114274080 0.996960580
0.203146220 0.114354190 0.625974840
0.327954620 0.114379210 0.330238830
0.202984510 0.114315440 0.959307330
0.328160270 0.114310190 0.663649670
0.453131360 0.689977730 0.163390880
0.090582850 0.692365600 0.455973170
0.077558780 0.689185410 0.794071040
0.453767180 0.689000940 0.830806680
0.077031350 0.689681040 0.125851380
0.202843320 0.689686990 0.161592360
0.323592020 0.688875320 0.456914230
0.328062800 0.688220690 0.797044520
0.202428510 0.689421530 0.830937620
0.328085160 0.689487620 0.126241600
0.162633260 0.811944250 0.682260180
0.200969640 0.896113190 0.676784760
0.952957340 0.114241000 0.292753380
0.577961590 0.114272090 0.996961080
0.953139280 0.114287070 0.625914810
0.577961820 0.114410570 0.330234460
0.952996630 0.114292250 0.959292210
0.578152450 0.114339810 0.663647120
0.702955360 0.114279630 0.292763550
0.827970370 0.114263780 0.996962930
0.703144880 0.114315230 0.625945270
0.827955090 0.114360800 0.330259580
0.702983520 0.114305440 0.959306380
0.828134000 0.114300150 0.663662430
0.951826510 0.689365790 0.161796180
0.587550940 0.700772350 0.443533080
0.959643650 0.690089860 0.496487130
0.579306920 0.689103990 0.794366100
0.952826030 0.689697980 0.830218540
0.578151810 0.689713360 0.126354960
0.703066750 0.689541080 0.163496860
0.830481130 0.689378720 0.459387310
0.381216220 0.734076840 0.545469180
0.828525720 0.689621860 0.792712740
0.703858870 0.689401490 0.830130190
0.827318490 0.689654040 0.125627960
0.551818220 0.796520520 0.678413050
0.494366310 0.827711890 0.655378190
0.520687460 0.831179600 0.804479950
0.496028030 0.787908410 0.804127730
0.441180950 0.819574170 0.782177120
0.577834390 0.792583220 0.521777280
0.562180160 0.791704440 0.426917400
0.627666810 0.849170810 0.425309860
0.567250790 0.861089750 0.492542100
0.550707950 0.859836930 0.398075220
0.258052780 0.798720370 0.733879650
0.194471220 0.875873580 0.775022300
0.294810310 0.882512190 0.730495780
0.347179190 0.807904330 0.424208990
0.268161680 0.770274020 0.435412010
0.214621740 0.844836950 0.421285950
0.274168230 0.862184820 0.506931750
0.195405660 0.824017940 0.519105380
0.252990650 0.720920960 0.563170470
0.703860530 0.688135360 0.496023590
0.502049580 0.804134830 0.685536930
0.488959060 0.811065670 0.774229150
0.552567880 0.806263120 0.473795110
0.575623520 0.846393650 0.445870700
0.228155940 0.822572190 0.690744880
0.229818880 0.872166870 0.719713450
0.300083340 0.797531740 0.464126400
0.242940870 0.834275240 0.479386430
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
245 245
246 246
247 247
248 248
249 249
250 250
251 251
252 252
253 253
254 254
255 255
256 256
257 257
258 258
259 259
260 260
261 261
262 262
263 263
264 264
265 265
266 266
267 267
268 268
269 269
270 270
271 271
272 272
273 273
274 274
275 275
276 276
277 277
278 278
279 279
280 280
281 281
282 282
283 283
284 284
285 285
286 286
287 287
288 288
289 289
290 290
291 291
292 292
293 293
294 294
295 295
296 296
297 297
298 298
299 299
300 300
301 301
302 302
303 303
304 304
305 305
306 306
307 307
308 308
309 309
310 310
311 311
312 312
313 313
314 314
315 315
316 316
317 317
318 318
319 319
320 320
321 321
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.064650769 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.035127506 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.060953273 0.000000000 0.000000000 1.000000000
Length of vectors
0.064650769 0.035127506 0.060953273
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 753
number of dos NEDOS = 301 number of ions NIONS = 321
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 896000
max r-space proj IRMAX = 1416 max aug-charges IRDMAX= 4346
dimension x,y,z NGX = 80 NGY = 140 NGZ = 80
dimension x,y,z NGXF= 160 NGYF= 280 NGZF= 160
support grid NGXF= 160 NGYF= 280 NGZF= 160
ions per type = 193 52 68 8
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, 16.35, 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. 25.22 46.42 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= -0.547E-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 = 1184.0000 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 = 0.33E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 22.50 151.87
Fermi-wavevector in a.u.,A,eV,Ry = 0.895911 1.693026 10.920799 0.802656
Thomas-Fermi vector in A = 2.018303
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 161
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 : 7224.07
direct lattice vectors reciprocal lattice vectors
15.467720000 0.000000000 0.000000000 0.064650769 0.000000000 0.000000000
0.000000000 28.467720000 0.000000000 0.000000000 0.035127506 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
15.467720000 28.467720000 16.406010000 0.064650769 0.035127506 0.060953273
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.99486883 0.36819530 0.26995792
0.99486883 0.43611311 0.18662458
0.11986883 0.36819530 0.35329125
0.11986883 0.43611311 0.10329125
0.99615047 0.64075201 0.26714506
0.99668308 0.16254448 0.18716082
0.12111366 0.64224274 0.35021125
0.12168133 0.16255048 0.10261007
0.99494574 0.23208592 0.26900097
0.99436691 0.57156307 0.18630930
0.11996861 0.23216303 0.35393090
0.11956607 0.57190024 0.10196088
0.99486883 0.50403091 0.26995792
0.99486883 0.30027750 0.18662458
0.11986883 0.50403091 0.35329125
0.11986883 0.30027750 0.10329125
0.99486883 0.36819530 0.60329125
0.99486883 0.43611311 0.51995792
0.11986883 0.36819530 0.68662458
0.11986883 0.43611311 0.43662458
0.99877298 0.64161787 0.60264079
0.99695412 0.16262341 0.52039369
0.12265501 0.64105397 0.68830494
0.12193505 0.16266358 0.43584804
0.99490551 0.23208076 0.60238646
0.49478783 0.57335829 0.52124852
0.11988963 0.23210608 0.68737725
0.12041399 0.57323812 0.43503836
0.99486883 0.50403091 0.60329125
0.99486883 0.30027750 0.51995792
0.11986883 0.50403091 0.68662458
0.11986883 0.30027750 0.43662458
0.99486883 0.36819530 0.93662458
0.99486883 0.43611311 0.85329125
0.11986883 0.36819530 0.01995792
0.11986883 0.43611311 0.76995792
0.99673615 0.64138011 0.93586950
0.99690071 0.16264131 0.85378403
0.12149222 0.64147979 0.02051998
0.12193016 0.16261581 0.76925124
0.99493278 0.23209073 0.93582660
0.49605359 0.57186588 0.85506447
0.11991138 0.23210232 0.02078975
0.12027044 0.57179091 0.76978552
0.99486883 0.50403091 0.93662458
0.99486883 0.30027750 0.85329125
0.11986883 0.50403091 0.01995792
0.11986883 0.30027750 0.76995792
0.24486883 0.36819530 0.26995792
0.24486883 0.43611311 0.18662458
0.36986883 0.36819530 0.35329125
0.36986883 0.43611311 0.10329125
0.24612409 0.64062756 0.26638721
0.24668057 0.16254905 0.18715587
0.36962478 0.64159676 0.35210639
0.37167935 0.16255358 0.10260731
0.24495925 0.23208544 0.26900619
0.24478954 0.57144604 0.18588078
0.36997100 0.23216233 0.35393432
0.37020406 0.57193902 0.10220792
0.24486883 0.50403091 0.26995792
0.24486883 0.30027750 0.18662458
0.36986883 0.50403091 0.35329125
0.36986883 0.30027750 0.10329125
0.24486883 0.36819530 0.60329125
0.24486883 0.43611311 0.51995792
0.36986883 0.36819530 0.68662458
0.36986883 0.43611311 0.43662458
0.24921256 0.64161372 0.60632126
0.24696158 0.16265653 0.52040731
0.37270220 0.63972626 0.69169821
0.37192762 0.16267081 0.43584003
0.24491355 0.23209793 0.60244264
0.24517025 0.57307408 0.52090555
0.36993509 0.23209617 0.68738399
0.37006220 0.57257342 0.43556888
0.24486883 0.50403091 0.60329125
0.24486883 0.30027750 0.51995792
0.36986883 0.50403091 0.68662458
0.36986883 0.30027750 0.43662458
0.24486883 0.36819530 0.93662458
0.24486883 0.43611311 0.85329125
0.36986883 0.36819530 0.01995792
0.36986883 0.43611311 0.76995792
0.24677476 0.64137839 0.93672244
0.24690758 0.16265977 0.85379689
0.37218059 0.64150087 0.02067772
0.37192927 0.16259786 0.76923806
0.24493203 0.23209829 0.93587564
0.24501322 0.57193923 0.85478699
0.36993419 0.23210418 0.02078903
0.37089020 0.57082089 0.77172465
0.24486883 0.50403091 0.93662458
0.24486883 0.30027750 0.85329125
0.36986883 0.50403091 0.01995792
0.36986883 0.30027750 0.76995792
0.49486883 0.36819530 0.26995792
0.49486883 0.43611311 0.18662458
0.61986883 0.36819530 0.35329125
0.61986883 0.43611311 0.10329125
0.49601181 0.64177512 0.26933203
0.49668423 0.16255563 0.18713650
0.62214275 0.64110528 0.35220740
0.62168789 0.16255200 0.10260377
0.49494574 0.23208592 0.26900097
0.49492498 0.57217162 0.18753113
0.61996861 0.23216303 0.35393090
0.61994088 0.57199218 0.10261532
0.49486883 0.50403091 0.26995792
0.49486883 0.30027750 0.18662458
0.61986883 0.50403091 0.35329125
0.61986883 0.30027750 0.10329125
0.49486883 0.36819530 0.60329125
0.49486883 0.43611311 0.51995792
0.61986883 0.36819530 0.68662458
0.61986883 0.43611311 0.43662458
0.49620022 0.64253832 0.60610152
0.49696130 0.16264019 0.52037639
0.62286993 0.64122427 0.68807855
0.62195161 0.16268088 0.43585496
0.49490551 0.23208076 0.60238646
0.99564105 0.57223207 0.52047164
0.61988963 0.23210608 0.68737725
0.61968506 0.57235574 0.43600496
0.49486883 0.50403091 0.60329125
0.49486883 0.30027750 0.51995792
0.61986883 0.50403091 0.68662458
0.61986883 0.30027750 0.43662458
0.49486883 0.36819530 0.93662458
0.49486883 0.43611311 0.85329125
0.61986883 0.36819530 0.01995792
0.61986883 0.43611311 0.76995792
0.49744631 0.64139658 0.93664723
0.49689915 0.16264928 0.85377536
0.62226885 0.64142147 0.02088330
0.62193369 0.16261214 0.76924962
0.49493278 0.23209073 0.93582660
0.99503734 0.57195480 0.85410249
0.61991138 0.23210232 0.02078975
0.62046037 0.57179756 0.76953795
0.49486883 0.50403091 0.93662458
0.49486883 0.30027750 0.85329125
0.61986883 0.50403091 0.01995792
0.61986883 0.30027750 0.76995792
0.74486883 0.36819530 0.26995792
0.74486883 0.43611311 0.18662458
0.86986883 0.36819530 0.35329125
0.86986883 0.43611311 0.10329125
0.74727366 0.64091053 0.26844940
0.74668734 0.16255266 0.18714433
0.87230682 0.64125268 0.35314878
0.87169203 0.16255021 0.10260432
0.74495925 0.23208544 0.26900619
0.74531876 0.57172887 0.18668434
0.86997100 0.23216233 0.35393432
0.86985291 0.57185422 0.10178414
0.74486883 0.50403091 0.26995792
0.74486883 0.30027750 0.18662458
0.86986883 0.50403091 0.35329125
0.86986883 0.30027750 0.10329125
0.74486883 0.36819530 0.60329125
0.74486883 0.43611311 0.51995792
0.86986883 0.36819530 0.68662458
0.86986883 0.43611311 0.43662458
0.74760605 0.64124869 0.60305053
0.74697031 0.16264461 0.52042514
0.87313355 0.64158529 0.68683748
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position of ions in cartesian coordinates (Angst):
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12.84564958 19.62504037 7.53671280
5.89654575 20.89749394 8.94897282
12.81540385 19.63196202 13.00525314
10.88709192 19.62568858 13.61912420
12.79673075 19.63287811 2.06105357
8.53536972 22.67512314 11.13005128
7.64671966 23.56307033 10.75214114
8.05384784 23.66178812 13.19830610
7.67242268 22.42995600 13.19252758
6.82406340 23.33140799 12.83240565
8.93778055 22.56303718 8.56028327
8.69564530 22.53802032 7.00401113
9.70857447 24.17395685 6.97763782
8.77407639 24.51326190 8.08065062
8.51819637 24.47759697 6.53082604
3.99148815 22.73774785 12.04003688
3.00802638 24.93412383 12.71502360
4.56004333 25.12310992 11.98452107
5.37007050 22.99919425 6.95957693
4.14784978 21.92794512 7.14337379
3.31970898 24.05058174 6.91162151
4.24075741 24.54443604 8.31672736
3.02248004 23.45791199 8.51644806
3.91318854 20.52297603 9.23938036
10.88711760 19.58964475 8.13776798
7.76556233 22.89188518 11.24692573
7.56308183 23.08919040 12.70201118
8.54696525 22.95247275 7.77308731
8.90358343 24.09489744 7.31495916
3.52905220 23.41675478 11.33236741
3.55477409 24.82860225 11.80762606
4.64160508 22.70391027 7.61446236
3.75774135 23.74991394 7.86481856
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 131215
maximum and minimum number of plane-waves per node : 131215 131215
maximum number of plane-waves: 131215
maximum index in each direction:
IXMAX= 25 IYMAX= 46 IZMAX= 26
IXMIN= -25 IYMIN= -46 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 108 to avoid them
WARNING: aliasing errors must be expected set NGY to 192 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 893526. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 28675. kBytes
fftplans : 85509. kBytes
grid : 211895. kBytes
one-center: 986. kBytes
wavefun : 536461. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 51 NGY = 93 NGZ = 53
(NGX =160 NGY =280 NGZ =160)
gives a total of 251379 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1334
Maximum index for augmentation-charges 1554 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.092
Maximum number of real-space cells 3x 2x 3
Maximum number of reciprocal cells 2x 4x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) : 0.5903460E+04 (-0.4081606E+05)
number of electron 1184.0000000 magnetization
augmentation part 1184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38463.52497769
-Hartree energ DENC = -80282.21222281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -76.66083621
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = -0.00323651
eigenvalues EBANDS = -410.60420011
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5903.46048318 eV
energy without entropy = 5903.46371969 energy(sigma->0) = 5903.46156202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1878
total energy-change (2. order) :-0.6789189E+04 (-0.6498312E+04)
number of electron 1184.0000000 magnetization
augmentation part 1184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38463.52497769
-Hartree energ DENC = -80282.21222281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -76.66083621
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = 0.02821557
eigenvalues EBANDS = -7199.82507290
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -885.72893753 eV
energy without entropy = -885.75715310 energy(sigma->0) = -885.73834272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1806
total energy-change (2. order) :-0.9231635E+03 (-0.9101374E+03)
number of electron 1184.0000000 magnetization
augmentation part 1184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38463.52497769
-Hartree energ DENC = -80282.21222281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -76.66083621
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = -0.08376267
eigenvalues EBANDS = -8122.87656940
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1808.89241227 eV
energy without entropy = -1808.80864960 energy(sigma->0) = -1808.86449138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.4217751E+02 (-0.4200240E+02)
number of electron 1184.0000000 magnetization
augmentation part 1184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38463.52497769
-Hartree energ DENC = -80282.21222281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -76.66083621
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = -0.07987449
eigenvalues EBANDS = -8165.05796389
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1851.06991858 eV
energy without entropy = -1850.99004409 energy(sigma->0) = -1851.04329375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1433006E+01 (-0.1431885E+01)
number of electron 1183.9999636 magnetization
augmentation part -0.6899182 magnetization
Broyden mixing:
rms(total) = 0.79717E+01 rms(broyden)= 0.79669E+01
rms(prec ) = 0.82339E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38463.52497769
-Hartree energ DENC = -80282.21222281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -76.66083621
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = -0.07951491
eigenvalues EBANDS = -8166.49132930
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1852.50292441 eV
energy without entropy = -1852.42340950 energy(sigma->0) = -1852.47641944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) : 0.1135719E+03 (-0.3891872E+02)
number of electron 1183.9999693 magnetization
augmentation part -6.4699003 magnetization
Broyden mixing:
rms(total) = 0.50127E+01 rms(broyden)= 0.50095E+01
rms(prec ) = 0.51253E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0570
1.0570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38463.52497769
-Hartree energ DENC = -81517.11906386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12.78983908
PAW double counting = 63153.77124405 -59883.51149144
entropy T*S EENTRO = 0.07741701
eigenvalues EBANDS = -6881.06640376
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1738.93106189 eV
energy without entropy = -1739.00847891 energy(sigma->0) = -1738.95686757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1878
total energy-change (2. order) :-0.1864172E+01 (-0.1258026E+02)
number of electron 1183.9999741 magnetization
augmentation part -7.9462352 magnetization
Broyden mixing:
rms(total) = 0.26125E+01 rms(broyden)= 0.26088E+01
rms(prec ) = 0.27165E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0832
0.8549 1.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38463.52497769
-Hartree energ DENC = -81894.92555340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.98926166
PAW double counting = 93833.28907026 -90568.33313918
entropy T*S EENTRO = -0.00130340
eigenvalues EBANDS = -6524.94096673
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1740.79523376 eV
energy without entropy = -1740.79393037 energy(sigma->0) = -1740.79479930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) : 0.8593816E+01 (-0.4705260E+01)
number of electron 1183.9999736 magnetization
augmentation part -7.5011153 magnetization
Broyden mixing:
rms(total) = 0.13504E+01 rms(broyden)= 0.13493E+01
rms(prec ) = 0.13969E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1868
1.8133 0.8735 0.8735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38463.52497769
-Hartree energ DENC = -81983.95026545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.10354703
PAW double counting = 109618.61109829 -106355.12953556
entropy T*S EENTRO = 0.02588483
eigenvalues EBANDS = -6437.98954425
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1732.20141808 eV
energy without entropy = -1732.22730291 energy(sigma->0) = -1732.21004636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.4557745E+01 (-0.4159678E+01)
number of electron 1183.9999692 magnetization
augmentation part -7.9905578 magnetization
Broyden mixing:
rms(total) = 0.23215E+01 rms(broyden)= 0.23169E+01
rms(prec ) = 0.25295E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9644
1.7927 1.0833 0.5990 0.3825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38463.52497769
-Hartree energ DENC = -82128.57900054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.97316320
PAW double counting = 120834.76243234 -117572.75975514
entropy T*S EENTRO = 0.00459236
eigenvalues EBANDS = -6308.28799244
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1736.75916320 eV
energy without entropy = -1736.76375556 energy(sigma->0) = -1736.76069399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) : 0.5000540E+01 (-0.4660649E+00)
number of electron 1183.9999724 magnetization
augmentation part -7.1595983 magnetization
Broyden mixing:
rms(total) = 0.58384E+00 rms(broyden)= 0.57416E+00
rms(prec ) = 0.60933E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0221
1.9886 1.0640 1.0640 0.6787 0.3150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38463.52497769
-Hartree energ DENC = -82147.28236710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.22266309
PAW double counting = 121032.44868925 -117770.17092894
entropy T*S EENTRO = 0.04275739
eigenvalues EBANDS = -6285.14683400
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1731.75862330 eV
energy without entropy = -1731.80138069 energy(sigma->0) = -1731.77287577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) : 0.1119856E-02 (-0.4283820E+00)
number of electron 1183.9999727 magnetization
augmentation part -7.0586916 magnetization
Broyden mixing:
rms(total) = 0.46489E+00 rms(broyden)= 0.46368E+00
rms(prec ) = 0.51838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0449
2.3414 1.1969 1.1969 0.6132 0.6132 0.3077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38463.52497769
-Hartree energ DENC = -82219.44266869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.16945222
PAW double counting = 122666.54129607 -119404.71708007
entropy T*S EENTRO = -0.10214258
eigenvalues EBANDS = -6217.33375742
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1731.75750345 eV
energy without entropy = -1731.65536087 energy(sigma->0) = -1731.72345592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) : 0.3484617E+00 (-0.1792658E+00)
number of electron 1183.9999730 magnetization
augmentation part -7.3884171 magnetization
Broyden mixing:
rms(total) = 0.27932E+00 rms(broyden)= 0.27824E+00
rms(prec ) = 0.29708E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9862
2.2560 1.2424 1.2424 0.7407 0.5607 0.5607 0.3008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38463.52497769
-Hartree energ DENC = -82276.91319183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.14717622
PAW double counting = 124303.67690466 -121042.19965933
entropy T*S EENTRO = 0.05406722
eigenvalues EBANDS = -6163.30173570
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1731.40904174 eV
energy without entropy = -1731.46310896 energy(sigma->0) = -1731.42706415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1770
total energy-change (2. order) : 0.4550661E-01 (-0.6548568E-01)
number of electron 1183.9999729 magnetization
augmentation part -7.4984493 magnetization
Broyden mixing:
rms(total) = 0.18596E+00 rms(broyden)= 0.18576E+00
rms(prec ) = 0.19674E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0295
2.0529 2.0529 0.9063 0.8657 0.8657 0.5950 0.5950 0.3029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38463.52497769
-Hartree energ DENC = -82284.60679744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.89045291
PAW double counting = 123563.12558456 -120301.32417850
entropy T*S EENTRO = 0.03151609
eigenvalues EBANDS = -6155.60750978
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1731.36353513 eV
energy without entropy = -1731.39505123 energy(sigma->0) = -1731.37404050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1914
total energy-change (2. order) :-0.3009861E-02 (-0.6807776E-01)
number of electron 1183.9999724 magnetization
augmentation part -7.4491492 magnetization
Broyden mixing:
rms(total) = 0.28721E+00 rms(broyden)= 0.28593E+00
rms(prec ) = 0.30178E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9600
2.0949 2.0949 0.8724 0.8724 0.8482 0.5757 0.5757 0.3034 0.4022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38463.52497769
-Hartree energ DENC = -82288.31967348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.53986062
PAW double counting = 122735.99293140 -119473.81289340
entropy T*S EENTRO = 0.06691374
eigenvalues EBANDS = -6151.96108090
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1731.36654499 eV
energy without entropy = -1731.43345874 energy(sigma->0) = -1731.38884958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1770
total energy-change (2. order) :-0.4116151E-01 (-0.1936179E-01)
number of electron 1183.9999721 magnetization
augmentation part -7.4556699 magnetization
Broyden mixing:
rms(total) = 0.47506E+00 rms(broyden)= 0.47456E+00
rms(prec ) = 0.50339E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0011
2.2310 1.9133 1.2429 1.0672 1.0672 0.6142 0.6142 0.3062 0.4772 0.4772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38463.52497769
-Hartree energ DENC = -82286.79377623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.61832467
PAW double counting = 122898.73075917 -119636.58675890
entropy T*S EENTRO = 0.06704521
eigenvalues EBANDS = -6153.57069746
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1731.40770651 eV
energy without entropy = -1731.47475172 energy(sigma->0) = -1731.43005491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1743
total energy-change (2. order) : 0.7932802E-01 (-0.1990871E-01)
number of electron 1183.9999723 magnetization
augmentation part -7.3852294 magnetization
Broyden mixing:
rms(total) = 0.24855E+00 rms(broyden)= 0.24822E+00
rms(prec ) = 0.26383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0474
2.4127 2.4127 1.4186 1.0489 1.0489 0.6927 0.6927 0.5741 0.5741 0.3230
0.3230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38463.52497769
-Hartree energ DENC = -82305.34092892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.90915201
PAW double counting = 122191.58402461 -118929.30268742
entropy T*S EENTRO = 0.03081258
eigenvalues EBANDS = -6135.33614836
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1731.32837849 eV
energy without entropy = -1731.35919107 energy(sigma->0) = -1731.33864935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.2858361E-02 (-0.1524680E-01)
number of electron 1183.9999725 magnetization
augmentation part -7.3157974 magnetization
Broyden mixing:
rms(total) = 0.11629E+00 rms(broyden)= 0.11511E+00
rms(prec ) = 0.12449E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9948
2.3729 2.3729 1.4982 0.9740 0.9740 0.6929 0.6929 0.6176 0.5151 0.5151
0.3098 0.4018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38463.52497769
-Hartree energ DENC = -82319.36096384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.94792900
PAW double counting = 121738.63997993 -118476.21605810
entropy T*S EENTRO = 0.00786774
eigenvalues EBANDS = -6121.47738860
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1731.33123685 eV
energy without entropy = -1731.33910459 energy(sigma->0) = -1731.33385943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1743
total energy-change (2. order) :-0.4949245E-02 (-0.3221645E-02)
number of electron 1183.9999724 magnetization
augmentation part -7.3262813 magnetization
Broyden mixing:
rms(total) = 0.10506E+00 rms(broyden)= 0.10502E+00
rms(prec ) = 0.11225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9825
2.3385 2.3385 1.6337 0.9441 0.9441 0.6745 0.6745 0.7371 0.7371 0.5486
0.5486 0.3138 0.3400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38463.52497769
-Hartree energ DENC = -82323.65255982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.11066151
PAW double counting = 121885.45831540 -118623.06510396
entropy T*S EENTRO = 0.02715660
eigenvalues EBANDS = -6117.34205284
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1731.33618610 eV
energy without entropy = -1731.36334269 energy(sigma->0) = -1731.34523829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1770
total energy-change (2. order) : 0.8496491E-03 (-0.2895833E-02)
number of electron 1183.9999726 magnetization
augmentation part -7.3204280 magnetization
Broyden mixing:
rms(total) = 0.55060E-01 rms(broyden)= 0.54458E-01
rms(prec ) = 0.59973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9878
2.5768 1.9969 1.8579 0.9454 0.9454 0.8830 0.8830 0.8786 0.7117 0.5528
0.5528 0.3975 0.3142 0.3329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38463.52497769
-Hartree energ DENC = -82327.42567811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.20946302
PAW double counting = 121986.75473226 -118724.38967384
entropy T*S EENTRO = 0.02522305
eigenvalues EBANDS = -6113.63679985
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1731.33533645 eV
energy without entropy = -1731.36055950 energy(sigma->0) = -1731.34374413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1770
total energy-change (2. order) :-0.2422028E-02 (-0.5197378E-03)
number of electron 1183.9999726 magnetization
augmentation part -7.3392966 magnetization
Broyden mixing:
rms(total) = 0.34636E-01 rms(broyden)= 0.34554E-01
rms(prec ) = 0.38905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0445
2.6217 2.5181 1.2924 1.2924 1.4196 1.0728 1.0728 0.6927 0.6927 0.6382
0.6382 0.5318 0.5318 0.3137 0.3389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38463.52497769
-Hartree energ DENC = -82334.81461664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.40500590
PAW double counting = 122137.74694580 -118875.41495965
entropy T*S EENTRO = 0.03160233
eigenvalues EBANDS = -6106.41913323
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1731.33775848 eV
energy without entropy = -1731.36936081 energy(sigma->0) = -1731.34829259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1725
total energy-change (2. order) :-0.4676259E-02 (-0.8345537E-03)
number of electron 1183.9999726 magnetization
augmentation part -7.3575832 magnetization
Broyden mixing:
rms(total) = 0.28835E-01 rms(broyden)= 0.28716E-01
rms(prec ) = 0.32077E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0661
2.6529 2.6529 1.3947 1.3947 1.2466 1.2466 1.1811 0.7662 0.7662 0.5391
0.5391 0.7754 0.6861 0.5643 0.3139 0.3379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38463.52497769
-Hartree energ DENC = -82347.51233891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.60126719
PAW double counting = 122269.52706266 -119007.20949558
entropy T*S EENTRO = 0.03793179
eigenvalues EBANDS = -6093.91425890
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1731.34243473 eV
energy without entropy = -1731.38036653 energy(sigma->0) = -1731.35507867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.3734072E-02 (-0.4422085E-03)
number of electron 1183.9999726 magnetization
augmentation part -7.3720845 magnetization
Broyden mixing:
rms(total) = 0.23142E-01 rms(broyden)= 0.23104E-01
rms(prec ) = 0.25294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0806
2.6585 2.6585 1.7396 1.4060 1.4060 1.1831 1.1831 0.7827 0.7827 0.8082
0.8082 0.5389 0.5389 0.6376 0.5858 0.3138 0.3381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38463.52497769
-Hartree energ DENC = -82354.86845170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.69502217
PAW double counting = 122313.83960369 -119051.53718800
entropy T*S EENTRO = 0.04642629
eigenvalues EBANDS = -6086.64897828
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1731.34616881 eV
energy without entropy = -1731.39259509 energy(sigma->0) = -1731.36164423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1761
total energy-change (2. order) :-0.3364589E-02 (-0.1268746E-03)
number of electron 1183.9999726 magnetization
augmentation part -7.3713899 magnetization
Broyden mixing:
rms(total) = 0.23779E-01 rms(broyden)= 0.23775E-01
rms(prec ) = 0.25791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1465
2.8192 2.8192 2.3513 1.4858 1.4858 1.1373 1.1373 1.0854 1.0854 0.7655
0.7655 0.5399 0.5399 0.7434 0.6126 0.6126 0.3138 0.3380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38463.52497769
-Hartree energ DENC = -82359.53158616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.70008186
PAW double counting = 122266.74383722 -119004.43675406
entropy T*S EENTRO = 0.04722502
eigenvalues EBANDS = -6081.99973430
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1731.34953340 eV
energy without entropy = -1731.39675842 energy(sigma->0) = -1731.36527507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3608316E-02 (-0.2055967E-03)
number of electron 1183.9999726 magnetization
augmentation part -7.3687220 magnetization
Broyden mixing:
rms(total) = 0.14443E-01 rms(broyden)= 0.14357E-01
rms(prec ) = 0.15906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1758
3.7427 2.5883 1.9394 1.9394 1.5178 1.5178 1.0457 1.0457 0.7773 0.7773
0.8576 0.8576 0.7875 0.5392 0.5392 0.5987 0.6162 0.3138 0.3380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38463.52497769
-Hartree energ DENC = -82365.22552058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.70032858
PAW double counting = 122217.88537098 -118955.57472269
entropy T*S EENTRO = 0.04652652
eigenvalues EBANDS = -6076.31252154
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1731.35314171 eV
energy without entropy = -1731.39966824 energy(sigma->0) = -1731.36865055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) :-0.1274446E-02 (-0.5875044E-04)
number of electron 1183.9999726 magnetization
augmentation part -7.3668281 magnetization
Broyden mixing:
rms(total) = 0.79822E-02 rms(broyden)= 0.79607E-02
rms(prec ) = 0.87635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1735
3.9419 2.5184 1.9137 1.9137 1.6483 1.6483 1.0735 1.0735 0.9127 0.9127
0.7567 0.7567 0.5394 0.5394 0.7389 0.7389 0.5957 0.5957 0.3138 0.3380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38463.52497769
-Hartree energ DENC = -82368.27535356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.72095016
PAW double counting = 122224.40266806 -118962.09081268
entropy T*S EENTRO = 0.04373535
eigenvalues EBANDS = -6073.28300051
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1731.35441616 eV
energy without entropy = -1731.39815151 energy(sigma->0) = -1731.36899461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1725
total energy-change (2. order) :-0.5978460E-03 (-0.3555498E-04)
number of electron 1183.9999726 magnetization
augmentation part -7.3653673 magnetization
Broyden mixing:
rms(total) = 0.57592E-02 rms(broyden)= 0.57385E-02
rms(prec ) = 0.62687E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2086
4.3680 2.5640 2.2959 1.6753 1.6753 1.5421 1.1057 1.1057 0.9738 0.9738
0.7632 0.7632 0.9488 0.9488 0.5394 0.5394 0.7334 0.6064 0.6064 0.3138
0.3380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38463.52497769
-Hartree energ DENC = -82369.49454177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.73284876
PAW double counting = 122234.96823638 -118972.65792716
entropy T*S EENTRO = 0.04287564
eigenvalues EBANDS = -6072.07390287
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1731.35501400 eV
energy without entropy = -1731.39788964 energy(sigma->0) = -1731.36930588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1105858E-02 (-0.1929991E-04)
number of electron 1183.9999726 magnetization
augmentation part -7.3654525 magnetization
Broyden mixing:
rms(total) = 0.34050E-02 rms(broyden)= 0.33849E-02
rms(prec ) = 0.38042E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2596
5.2562 2.5422 2.1083 2.1083 1.5735 1.5735 1.2745 1.2745 1.1364 1.1364
0.8860 0.8860 0.7620 0.7620 0.5394 0.5394 0.7489 0.7489 0.6014 0.6014
0.3138 0.3380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38463.52497769
-Hartree energ DENC = -82371.47584911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.72973385
PAW double counting = 122223.53180773 -118961.22017067
entropy T*S EENTRO = 0.04241490
eigenvalues EBANDS = -6070.09145357
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1731.35611986 eV
energy without entropy = -1731.39853476 energy(sigma->0) = -1731.37025816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1599
total energy-change (2. order) :-0.7620007E-03 (-0.1207842E-04)
number of electron 1183.9999726 magnetization
augmentation part -7.3643625 magnetization
Broyden mixing:
rms(total) = 0.47346E-02 rms(broyden)= 0.47242E-02
rms(prec ) = 0.51271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2988
5.9299 2.7672 2.1190 2.1190 1.5316 1.5316 1.3099 1.3099 1.1754 1.1754
0.9493 0.9493 0.7612 0.7612 0.9075 0.9075 0.5394 0.5394 0.7282 0.6045
0.6045 0.3138 0.3380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38463.52497769
-Hartree energ DENC = -82372.93546295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.72160940
PAW double counting = 122210.95861343 -118948.64279238
entropy T*S EENTRO = 0.04155864
eigenvalues EBANDS = -6068.62780501
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1731.35688186 eV
energy without entropy = -1731.39844050 energy(sigma->0) = -1731.37073474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1599
total energy-change (2. order) :-0.3052061E-03 (-0.8961841E-05)
number of electron 1183.9999726 magnetization
augmentation part -7.3627037 magnetization
Broyden mixing:
rms(total) = 0.18270E-02 rms(broyden)= 0.18017E-02
rms(prec ) = 0.19437E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3320
6.5594 2.7977 2.3616 1.8129 1.8129 1.5495 1.5495 1.3512 1.3512 0.9395
0.9395 1.0045 1.0045 0.7605 0.7605 0.8641 0.8641 0.5394 0.5394 0.7476
0.6039 0.6039 0.3138 0.3380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38463.52497769
-Hartree energ DENC = -82373.53057404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.72000033
PAW double counting = 122212.75123709 -118950.43498984
entropy T*S EENTRO = 0.04155503
eigenvalues EBANDS = -6068.03181268
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1731.35718707 eV
energy without entropy = -1731.39874210 energy(sigma->0) = -1731.37103875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1365
total energy-change (2. order) :-0.2025631E-03 (-0.2916179E-05)
number of electron 1183.9999726 magnetization
augmentation part -7.3626678 magnetization
Broyden mixing:
rms(total) = 0.12201E-02 rms(broyden)= 0.12001E-02
rms(prec ) = 0.13032E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3720
7.1945 3.0912 2.2786 2.2786 1.6816 1.6816 1.6923 1.2692 1.2692 0.9191
0.9191 1.0347 1.0347 0.7605 0.7605 0.9574 0.9574 0.5394 0.5394 0.8353
0.7464 0.6034 0.6034 0.3138 0.3380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38463.52497769
-Hartree energ DENC = -82373.88465901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.72248115
PAW double counting = 122216.83546644 -118954.51957461
entropy T*S EENTRO = 0.04164301
eigenvalues EBANDS = -6067.68014363
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1731.35738963 eV
energy without entropy = -1731.39903264 energy(sigma->0) = -1731.37127063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.1680415E-03 (-0.7222481E-06)
number of electron 1183.9999726 magnetization
augmentation part -7.3626711 magnetization
Broyden mixing:
rms(total) = 0.11106E-02 rms(broyden)= 0.11101E-02
rms(prec ) = 0.12000E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4013
7.5877 3.2158 2.6100 2.1301 1.8386 1.8386 1.6011 1.2912 1.2912 0.9937
0.9937 0.9913 0.9913 1.0648 1.0648 0.7608 0.7608 0.8675 0.8675 0.5394
0.5394 0.7361 0.6040 0.6040 0.3138 0.3380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38463.52497769
-Hartree energ DENC = -82374.13656755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.72138472
PAW double counting = 122217.36178848 -118955.04521372
entropy T*S EENTRO = 0.04148148
eigenvalues EBANDS = -6067.42782811
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1731.35755767 eV
energy without entropy = -1731.39903916 energy(sigma->0) = -1731.37138483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1194
total energy-change (2. order) :-0.7823922E-04 (-0.1227133E-05)
number of electron 1183.9999726 magnetization
augmentation part -7.3627781 magnetization
Broyden mixing:
rms(total) = 0.97435E-03 rms(broyden)= 0.97284E-03
rms(prec ) = 0.10444E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3727
7.5781 3.2848 2.6809 1.8384 1.8384 1.8418 1.8418 1.3287 1.3287 0.9866
0.9866 1.0682 1.0682 0.9326 0.9326 0.7610 0.7610 0.8729 0.8729 0.5394
0.5394 0.3138 0.3380 0.7294 0.6001 0.6001 0.5991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38463.52497769
-Hartree energ DENC = -82374.23522405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.72156414
PAW double counting = 122217.35219600 -118955.03540685
entropy T*S EENTRO = 0.04144971
eigenvalues EBANDS = -6067.32961188
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1731.35763591 eV
energy without entropy = -1731.39908562 energy(sigma->0) = -1731.37145248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 987
total energy-change (2. order) :-0.3232283E-04 (-0.5796573E-06)
number of electron 1183.9999726 magnetization
augmentation part -7.3629485 magnetization
Broyden mixing:
rms(total) = 0.67663E-03 rms(broyden)= 0.67573E-03
rms(prec ) = 0.73442E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3905
7.8281 3.3204 2.7289 2.0261 2.0261 1.6708 1.6708 1.4065 1.4065 1.0928
1.0928 1.0482 1.0482 0.9462 0.9462 0.7603 0.7603 0.9270 0.9270 0.5394
0.5394 0.8105 0.8105 0.7418 0.6039 0.6039 0.3138 0.3380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38463.52497769
-Hartree energ DENC = -82374.28936691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.72401744
PAW double counting = 122221.30556814 -118958.98941338
entropy T*S EENTRO = 0.04155884
eigenvalues EBANDS = -6067.27742940
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1731.35766823 eV
energy without entropy = -1731.39922708 energy(sigma->0) = -1731.37152118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 906
total energy-change (2. order) :-0.1913578E-04 (-0.6956262E-06)
number of electron 1183.9999726 magnetization
augmentation part -7.3632965 magnetization
Broyden mixing:
rms(total) = 0.81536E-03 rms(broyden)= 0.81329E-03
rms(prec ) = 0.87737E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3904
7.9018 3.4515 2.7007 1.8704 1.8704 1.9418 1.9418 1.3430 1.3430 1.2742
1.2742 0.9502 0.9502 0.9686 0.9686 0.7606 0.7606 0.9869 0.9869 0.5394
0.5394 0.7916 0.7916 0.8139 0.7405 0.6036 0.6036 0.3138 0.3380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38463.52497769
-Hartree energ DENC = -82374.35399849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.72649918
PAW double counting = 122224.34521833 -118962.02977908
entropy T*S EENTRO = 0.04170490
eigenvalues EBANDS = -6067.21472923
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1731.35768737 eV
energy without entropy = -1731.39939227 energy(sigma->0) = -1731.37158900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 978
total energy-change (2. order) :-0.1599401E-04 (-0.3797288E-06)
number of electron 1183.9999726 magnetization
augmentation part -7.3634445 magnetization
Broyden mixing:
rms(total) = 0.34029E-03 rms(broyden)= 0.33791E-03
rms(prec ) = 0.36727E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4194
8.1361 3.8137 2.6870 2.0671 2.0671 1.9860 1.6840 1.6840 1.3431 1.3431
1.0508 1.0508 1.1126 1.1126 0.9425 0.9425 0.7604 0.7604 0.9481 0.9481
0.5394 0.5394 0.3138 0.3380 0.8739 0.8739 0.6036 0.6036 0.7274 0.7274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38463.52497769
-Hartree energ DENC = -82374.32159105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.72472592
PAW double counting = 122222.26972799 -118959.95389880
entropy T*S EENTRO = 0.04172284
eigenvalues EBANDS = -6067.24578728
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1731.35770336 eV
energy without entropy = -1731.39942621 energy(sigma->0) = -1731.37161098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.2225544E-04 (-0.2734903E-06)
number of electron 1183.9999726 magnetization
augmentation part -7.3634669 magnetization
Broyden mixing:
rms(total) = 0.27764E-03 rms(broyden)= 0.27495E-03
rms(prec ) = 0.29462E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4384
8.2828 4.0740 2.6996 2.6996 1.9512 1.9512 1.8055 1.8055 1.2504 1.2504
1.2549 1.2549 0.9627 0.9627 0.9790 0.9790 1.0072 1.0072 0.7605 0.7605
0.3138 0.3380 0.5394 0.5394 0.8137 0.8137 0.7971 0.7971 0.6037 0.6037
0.7313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38463.52497769
-Hartree energ DENC = -82374.30589149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.72325427
PAW double counting = 122221.06275070 -118958.74647705
entropy T*S EENTRO = 0.04174282
eigenvalues EBANDS = -6067.26050189
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1731.35772562 eV
energy without entropy = -1731.39946844 energy(sigma->0) = -1731.37163989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.4609872E-05 (-0.5830440E-07)
number of electron 1183.9999726 magnetization
augmentation part -7.3634669 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38463.52497769
-Hartree energ DENC = -82374.31598983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.72324629
PAW double counting = 122221.03539383 -118958.71908315
entropy T*S EENTRO = 0.04172988
eigenvalues EBANDS = -6067.25042427
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1731.35773023 eV
energy without entropy = -1731.39946011 energy(sigma->0) = -1731.37164019
--------------------------------------------------------------------------------------------------------
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 -87.5884 2 -87.5772 3 -87.5962 4 -87.5760 5 -87.8048
6 -87.9741 7 -87.7120 8 -87.9731 9 -87.5747 10 -87.4960
11 -87.5766 12 -87.5143 13 -87.5787 14 -87.5990 15 -87.5947
16 -87.5996 17 -87.5951 18 -87.5904 19 -87.5951 20 -87.5974
21 -87.8976 22 -87.9754 23 -87.9243 24 -87.9757 25 -87.5756
26 -87.4196 27 -87.5752 28 -87.5392 29 -87.5848 30 -87.6021
31 -87.5871 32 -87.6035 33 -87.5914 34 -87.5833 35 -87.5892
36 -87.5859 37 -87.9459 38 -87.9726 39 -87.9335 40 -87.9729
41 -87.5756 42 -87.5152 43 -87.5750 44 -87.5498 45 -87.5734
46 -87.6009 47 -87.5532 48 -87.6027 49 -87.5869 50 -87.5708
51 -87.5864 52 -87.5824 53 -87.7584 54 -87.9750 55 -87.6993
56 -87.9751 57 -87.5743 58 -87.4680 59 -87.5741 60 -87.5301
61 -87.5607 62 -87.5981 63 -87.5549 64 -87.6009 65 -87.6035
66 -87.6081 67 -87.5848 68 -87.5764 69 -88.0117 70 -87.9774
71 -87.7357 72 -87.9755 73 -87.5780 74 -87.6020 75 -87.5731
76 -87.4639 77 -87.6212 78 -87.6063 79 -87.5627 80 -87.5982
81 -87.5904 82 -87.5814 83 -87.5907 84 -87.5688 85 -87.9492
86 -87.9732 87 -87.9398 88 -87.9731 89 -87.5755 90 -87.5196
91 -87.5762 92 -87.4421 93 -87.5576 94 -87.6007 95 -87.5681
96 -87.5984 97 -87.5921 98 -87.5830 99 -87.5890 100 -87.5817
101 -87.9145 102 -87.9767 103 -87.9697 104 -87.9753 105 -87.5762
106 -87.5403 107 -87.5745 108 -87.5442 109 -87.5755 110 -87.6008
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116 -87.5809 117 -87.2971 118 -87.9747 119 -87.7913 120 -87.9746
121 -87.5715 122 -87.5246 123 -87.5726 124 -87.5013 125 -87.5343
126 -87.5938 127 -87.5543 128 -87.5989 129 -87.5909 130 -87.5797
131 -87.5918 132 -87.5703 133 -87.9385 134 -87.9741 135 -87.9457
136 -87.9733 137 -87.5761 138 -87.5514 139 -87.5764 140 -87.4794
141 -87.5542 142 -87.6003 143 -87.5714 144 -87.5984 145 -87.5900
146 -87.5804 147 -87.5895 148 -87.5834 149 -87.8985 150 -87.9752
151 -87.8965 152 -87.9736 153 -87.5752 154 -87.5327 155 -87.5748
156 -87.5228 157 -87.5779 158 -87.6000 159 -87.5743 160 -87.6008
161 -87.5889 162 -87.5818 163 -87.5927 164 -87.5849 165 -87.8834
166 -87.9749 167 -87.9225 168 -87.9740 169 -87.5739 170 -87.5177
171 -87.5749 172 -87.5220 173 -87.5711 174 -87.5988 175 -87.5829
176 -87.5996 177 -87.5902 178 -87.5775 179 -87.5914 180 -87.5853
181 -87.9315 182 -87.9735 183 -87.9370 184 -87.9732 185 -87.5754
186 -87.5258 187 -87.5756 188 -87.5451 189 -87.5647 190 -87.6003
191 -87.5635 192 -87.6020 193 -89.2588 194 -74.7822 195 -74.7782
196 -74.7839 197 -74.7857 198 -74.7774 199 -74.7827 200 -74.7854
201 -74.7823 202 -74.7878 203 -74.7893 204 -74.7786 205 -74.7856
206 -74.6906 207 -74.2451 208 -74.6335 209 -74.7641 210 -74.7613
211 -74.7228 212 -74.7013 213 -74.1068 214 -75.2657 215 -74.7320
216 -74.7735 217 -74.7215 218 -74.7883 219 -74.7829 220 -74.7887
221 -74.7876 222 -74.7829 223 -74.7869 224 -74.7841 225 -74.7788
226 -74.7853 227 -74.7829 228 -74.7803 229 -74.7830 230 -74.7512
231 -75.0539 232 -72.8676 233 -74.7501 234 -74.7455 235 -74.7664
236 -74.7415 237 -74.6824 238 -74.6734 239 -74.7475 240 -74.7256
241 -74.7499 242 -77.5450 243 -76.4173 244 -76.0063 245 -72.5016
246 -38.1720 247 -38.1632 248 -38.1785 249 -38.1690 250 -38.1710
251 -38.1705 252 -38.1691 253 -38.1668 254 -38.1743 255 -38.1728
256 -38.1662 257 -38.1744 258 -38.1298 259 -37.9636 260 -38.1184
261 -38.0563 262 -38.0590 263 -38.0777 264 -37.8234 265 -38.0773
266 -38.1308 267 -38.0317 268 -35.2136 269 -35.0759 270 -38.1666
271 -38.1688 272 -38.1732 273 -38.1724 274 -38.1660 275 -38.1767
276 -38.1688 277 -38.1649 278 -38.1754 279 -38.1680 280 -38.1699
281 -38.1727 282 -38.0712 283 -39.6567 284 -38.0932 285 -38.1456
286 -38.1300 287 -38.1421 288 -38.1308 289 -38.1129 290 -37.0170
291 -38.1405 292 -38.0736 293 -38.1248 294 -41.5017 295 -40.8731
296 -38.2216 297 -40.1181 298 -41.6135 299 -37.5609 300 -38.8912
301 -39.0133 302 -38.8156 303 -37.4261 304 -35.2724 305 -35.2484
306 -35.2181 307 -37.0979 308 -36.9963 309 -35.8943 310 -35.9400
311 -35.8999 312 -39.0192 313 -38.0752 314 -53.7802 315 -51.6491
316 -53.5797 317 -51.6661 318 -52.4533 319 -51.3713 320 -54.2157
321 -51.9742
E-fermi : 1.6271 XC(G=0): -6.6272 alpha+bet : -7.3177
k-point 1 : 0.0000 0.0000 0.0000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 517.66239 517.66239 517.66239
Ewald 56819.09185-76462.56163 58106.44473 -241.39609 103.92234 -366.30826
Hartree 70257.31699-57602.83321 69719.84180 -267.74076 79.39388 -293.34408
E(xc) -4359.99131 -4366.64976 -4353.58244 -0.01058 0.24330 -1.05361
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Total 116.9379219 38.7495839 -15.1534626 0.2387300 4.3721792 6.9383913
in kB 25.9348652 8.5940063 -3.3607833 0.0529463 0.9696759 1.5388185
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7224.07
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0.320E+02 -.905E+02 0.235E+02 -.372E+02 0.912E+02 -.283E+02 0.525E+01 -.651E+00 0.475E+01 -.478E-04 0.727E-04 -.177E-04
0.407E+02 -.976E+02 -.310E+02 -.460E+02 0.983E+02 0.358E+02 0.531E+01 -.688E+00 -.479E+01 -.678E-05 0.696E-04 0.910E-05
-.120E+03 -.642E+02 -.165E+02 0.154E+03 0.555E+02 0.124E+02 -.119E+02 0.341E+01 0.189E+01 -.907E-04 -.154E-04 -.163E-04
-.256E+02 -.155E+03 0.109E+02 0.227E+02 0.180E+03 -.258E+02 0.147E+01 -.877E+01 0.688E+01 -.149E-03 -.967E-04 -.418E-04
-.531E+02 -.111E+03 -.720E+02 0.648E+02 0.124E+03 0.820E+02 -.472E+01 -.560E+01 -.547E+01 -.560E-04 -.439E-04 -.557E-05
-.229E+02 -.276E+02 -.832E+02 0.269E+02 0.213E+01 0.101E+03 -.146E+01 0.868E+01 -.702E+01 -.704E-04 0.355E-04 -.457E-04
0.583E+02 -.963E+02 -.597E+02 -.948E+02 0.108E+03 0.660E+02 0.117E+02 -.387E+01 -.220E+01 -.539E-04 -.586E-04 -.547E-04
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0.648E+01 -.906E+02 0.851E+02 -.140E+02 0.965E+02 -.969E+02 0.275E+01 -.344E+01 0.660E+01 -.394E-05 -.933E-04 0.119E-04
0.339E+01 -.298E+02 -.746E+02 -.840E+00 0.257E+02 0.792E+02 -.247E+01 0.364E+01 -.363E+01 0.387E-04 0.121E-03 -.508E-03
0.455E+02 -.513E+02 -.720E+02 -.492E+02 0.520E+02 0.783E+02 0.306E+01 -.644E+00 -.506E+01 0.587E-04 -.244E-03 -.123E-03
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0.518E+02 -.328E+02 0.727E+02 -.562E+02 0.254E+02 -.767E+02 0.334E+01 0.500E+01 0.341E+01 0.123E-03 0.476E-04 0.309E-03
0.508E+02 -.817E+02 0.760E+02 -.532E+02 0.835E+02 -.811E+02 0.235E+01 -.162E+01 0.475E+01 0.554E-04 -.139E-03 0.170E-03
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0.945E+02 -.608E+02 -.407E+01 -.102E+03 0.584E+02 0.100E+02 0.474E+01 0.188E+01 -.461E+01 0.345E-03 -.150E-03 0.317E-03
0.391E+02 -.119E+03 -.276E+02 -.396E+02 0.124E+03 0.296E+02 0.387E+00 -.696E+01 -.219E+01 0.220E-03 0.249E-03 0.145E-04
0.284E+02 -.785E+02 0.365E+02 -.336E+02 0.790E+02 -.413E+02 0.524E+01 -.451E+00 0.487E+01 -.124E-03 0.573E-04 -.266E-04
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-.759E+02 -.317E+03 -.189E+03 0.876E+02 0.318E+03 0.173E+03 0.190E+01 0.388E+00 -.190E+01 -.298E-03 -.650E-04 -.631E-04
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0.166E+03 -.213E+03 -.180E+03 -.167E+03 0.214E+03 0.183E+03 0.242E+01 -.596E+00 -.356E+01 0.152E-02 -.644E-03 -.241E-02
0.806E+02 -.271E+03 -.124E+03 -.806E+02 0.270E+03 0.124E+03 -.754E-01 0.765E+00 0.733E+00 0.215E-03 -.192E-02 -.852E-03
0.860E+02 -.271E+03 0.250E+03 -.896E+02 0.273E+03 -.258E+03 0.397E+01 -.373E+01 0.751E+01 0.307E-03 -.341E-03 0.180E-02
0.182E+03 -.358E+03 0.146E+03 -.185E+03 0.362E+03 -.146E+03 0.164E+01 -.137E+01 -.226E+01 0.515E-03 -.931E-03 0.128E-02
-----------------------------------------------------------------------------------------------
0.826E+03 -.544E+02 -.601E+02 0.171E-12 -.676E-11 -.682E-12 -.826E+03 0.543E+02 0.603E+02 -.218E-02 0.134E-01 0.127E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
15.38835 10.48168 4.42893 -0.002897 -0.010838 -0.007619
15.38835 12.41515 3.06176 0.016466 -0.004561 0.018123
1.85410 10.48168 5.79610 0.005616 -0.012969 -0.007434
1.85410 12.41515 1.69460 -0.009763 0.014515 0.006685
15.40818 18.24075 4.38278 -0.013725 -0.006008 0.013140
15.41641 4.62727 3.07056 0.005337 0.006001 -0.004828
1.87335 18.28319 5.74557 0.016536 -0.067122 -0.048753
1.88213 4.62744 1.68342 0.002779 0.007298 -0.000362
15.38954 6.60696 4.41323 -0.003731 0.002948 -0.005258
15.38059 16.27110 3.05659 0.011655 -0.007945 0.000381
1.85564 6.60915 5.80659 -0.000821 -0.000973 0.015928
1.84941 16.28070 1.67277 0.006955 -0.005171 -0.002672
15.38835 14.34861 4.42893 -0.016000 -0.052717 0.000491
15.38835 8.54822 3.06176 0.010788 0.009915 -0.023191
1.85410 14.34861 5.79610 0.035757 0.127205 0.029112
1.85410 8.54822 1.69460 -0.003770 0.011858 0.028209
15.38835 10.48168 9.89760 0.002956 -0.011227 0.007958
15.38835 12.41515 8.53043 0.000673 0.010799 0.001069
1.85410 10.48168 11.26477 -0.003517 -0.015162 0.001975
1.85410 12.41515 7.16327 0.001334 0.024336 0.007997
15.44874 18.26540 9.88693 -0.022808 -0.013638 0.003783
15.42061 4.62952 8.53758 -0.007660 0.000951 -0.003758
1.89719 18.24934 11.29234 -0.018952 0.050156 0.021665
1.88606 4.63066 7.15053 -0.004283 0.009387 0.009986
15.38892 6.60681 9.88276 0.005539 0.008289 0.003410
7.65324 16.32220 8.55161 -0.015152 -0.061312 0.109062
1.85442 6.60753 11.27712 -0.013032 0.008430 0.000464
1.86253 16.31878 7.13724 -0.021735 0.016304 0.006652
15.38835 14.34861 9.89760 0.013553 0.018588 -0.010140
15.38835 8.54822 8.53043 -0.004846 0.006355 -0.028995
1.85410 14.34861 11.26477 -0.000783 -0.053672 -0.015226
1.85410 8.54822 7.16327 0.007237 0.012421 0.018110
15.38835 10.48168 15.36627 -0.002568 -0.016652 0.011164
15.38835 12.41515 13.99910 -0.008753 0.014579 -0.000633
1.85410 10.48168 0.32743 -0.002708 -0.012499 -0.015018
1.85410 12.41515 12.63194 -0.003882 0.005834 0.002057
15.41724 18.25863 15.35388 0.005853 0.015622 -0.001655
15.41978 4.63003 14.00719 0.000352 -0.000489 0.006260
1.87921 18.26147 0.33665 -0.008114 -0.011717 -0.011164
1.88598 4.62930 12.62034 -0.005016 0.019075 0.003257
15.38934 6.60709 15.35318 0.002839 0.010098 0.000152
7.67282 16.27972 14.02820 0.016039 -0.000686 0.000326
1.85476 6.60742 0.34108 -0.000366 -0.002040 -0.004612
1.86031 16.27758 12.62911 0.012080 -0.013082 -0.007730
15.38835 14.34861 15.36627 -0.001903 -0.072838 0.038882
15.38835 8.54822 13.99910 -0.007046 0.007244 -0.015238
1.85410 14.34861 0.32743 -0.014979 -0.084904 -0.082306
1.85410 8.54822 12.63194 -0.006423 0.004019 0.018474
3.78756 10.48168 4.42893 0.003471 -0.015485 -0.013149
3.78756 12.41515 3.06176 0.004480 0.008828 0.017164
5.72103 10.48168 5.79610 -0.001944 -0.013294 0.008515
5.72103 12.41515 1.69460 -0.001950 0.009799 0.005824
3.80698 18.23721 4.37035 0.025574 -0.057084 -0.001192
3.81559 4.62740 3.07048 0.003922 0.010385 -0.006090
5.71725 18.26480 5.77666 0.001632 0.220809 0.249843
5.74903 4.62753 1.68338 0.002602 0.009249 0.000997
3.78896 6.60694 4.41332 -0.004202 0.000830 -0.006901
3.78634 16.26777 3.04956 -0.016744 0.003804 0.009333
5.72261 6.60913 5.80665 -0.003034 -0.000769 0.019960
5.72621 16.28180 1.67682 0.003593 0.007348 0.002181
3.78756 14.34861 4.42893 0.000605 -0.066146 -0.021869
3.78756 8.54822 3.06176 0.007878 0.009681 -0.021770
5.72103 14.34861 5.79610 -0.018086 0.048196 0.049245
5.72103 8.54822 1.69460 -0.003570 0.012536 0.029425
3.78756 10.48168 9.89760 0.002755 -0.005265 0.028939
3.78756 12.41515 8.53043 0.005686 0.028127 -0.038815
5.72103 10.48168 11.26477 0.003376 -0.018150 0.014337
5.72103 12.41515 7.16327 0.017826 0.011984 -0.020280
3.85475 18.26528 9.94731 -0.033509 -0.550792 0.525102
3.81993 4.63046 8.53781 -0.007177 0.004941 -0.009448
5.76485 18.21155 11.34801 0.157899 -0.162269 0.067133
5.75287 4.63087 7.15040 -0.003677 0.014076 0.009517
3.78825 6.60730 9.88368 0.005582 0.011070 0.004336
3.79222 16.31411 8.54598 0.018103 0.041067 -0.051819
5.72205 6.60725 11.27723 -0.013856 0.008238 0.002153
5.72402 16.29986 7.14595 0.056310 -0.013440 -0.021535
3.78756 14.34861 9.89760 0.000675 0.169039 0.016407
3.78756 8.54822 8.53043 -0.003334 0.010240 -0.037936
5.72103 14.34861 11.26477 0.031806 -0.100648 0.011127
5.72103 8.54822 7.16327 0.011947 0.010260 0.010826
3.78756 10.48168 15.36627 -0.006465 -0.012868 0.011883
3.78756 12.41515 13.99910 0.005860 0.008558 0.002382
5.72103 10.48168 0.32743 0.000058 -0.013401 -0.016121
5.72103 12.41515 12.63194 -0.013608 -0.002684 -0.027162
3.81704 18.25858 15.36788 -0.005103 0.002526 -0.018763
3.81910 4.63055 14.00740 0.000187 -0.001522 0.005411
5.75679 18.26207 0.33924 0.000917 -0.015185 -0.011221
5.75290 4.62879 12.62013 -0.006662 0.020354 0.001758
3.78854 6.60731 15.35399 0.001400 0.009736 -0.004786
3.78980 16.28181 14.02364 0.022957 -0.032601 0.027437
5.72204 6.60748 0.34107 0.000212 -0.000396 -0.005606
5.73683 16.24997 12.66092 -0.117871 0.038128 -0.005330
3.78756 14.34861 15.36627 -0.050061 -0.065187 0.093773
3.78756 8.54822 13.99910 -0.004771 0.004402 -0.013613
5.72103 14.34861 0.32743 0.027093 -0.060292 -0.067609
5.72103 8.54822 12.63194 -0.008046 0.001680 0.010785
7.65449 10.48168 4.42893 0.000561 -0.012470 -0.001973
7.65449 12.41515 3.06176 0.008086 0.014730 -0.000136
9.58796 10.48168 5.79610 0.005457 -0.009818 0.001573
9.58796 12.41515 1.69460 0.010202 0.015716 0.007877
7.67217 18.26987 4.41866 -0.031721 -0.008867 0.018161
7.68257 4.62759 3.07016 0.004163 0.010302 -0.005705
9.62313 18.25081 5.77832 -0.106651 -0.138146 0.000904
9.61609 4.62748 1.68332 0.002780 0.010035 0.001793
7.65568 6.60696 4.41323 -0.003043 0.003994 -0.003326
7.65536 16.28842 3.07664 0.026977 0.006320 0.010799
9.58950 6.60915 5.80659 -0.000029 0.001097 0.017601
9.58907 16.28331 1.68351 -0.003325 -0.003159 -0.001078
7.65449 14.34861 4.42893 -0.003414 -0.026919 0.014321
7.65449 8.54822 3.06176 0.009062 0.012023 -0.026700
9.58796 14.34861 5.79610 0.005469 0.045249 0.019419
9.58796 8.54822 1.69460 -0.003627 0.011814 0.029249
7.65449 10.48168 9.89760 0.003807 -0.017090 -0.007677
7.65449 12.41515 8.53043 -0.005852 0.016550 0.027365
9.58796 10.48168 11.26477 -0.004505 -0.015400 0.006946
9.58796 12.41515 7.16327 0.006222 0.012334 -0.004998
7.67509 18.29160 9.94371 -0.183005 1.396194 -1.017273
7.68686 4.63000 8.53730 -0.007836 0.008869 -0.001578
9.63438 18.25419 11.28862 -0.034038 -0.138209 0.028774
9.62017 4.63115 7.15064 -0.003892 0.010807 0.009807
7.65506 6.60681 9.88276 0.005432 0.008023 -0.001748
15.40030 16.29014 8.53886 -0.001805 -0.002661 -0.001002
9.58828 6.60753 11.27712 -0.013141 0.005828 0.002064
9.58511 16.29366 7.15310 -0.043130 -0.013779 -0.008352
7.65449 14.34861 9.89760 0.016354 0.139055 -0.110217
7.65449 8.54822 8.53043 -0.004566 0.006440 -0.019939
9.58796 14.34861 11.26477 -0.020034 -0.063166 -0.011269
9.58796 8.54822 7.16327 0.006590 0.010064 0.014403
7.65449 10.48168 15.36627 -0.005602 -0.014105 0.011581
7.65449 12.41515 13.99910 0.005202 0.016121 -0.003566
9.58796 10.48168 0.32743 -0.000295 -0.013674 -0.016005
9.58796 12.41515 12.63194 0.002399 0.007841 -0.011776
7.69436 18.25910 15.36664 -0.005272 -0.019809 0.007115
7.68590 4.63025 14.00705 0.000697 0.002704 0.004820
9.62508 18.25981 0.34261 0.003424 -0.016835 -0.009110
9.61990 4.62920 12.62032 -0.004484 0.021870 0.001393
7.65548 6.60709 15.35318 0.002283 0.011258 0.000319
15.39096 16.28225 14.01241 -0.013898 0.004236 0.003161
9.58862 6.60742 0.34108 -0.000181 -0.001724 -0.006303
9.59711 16.27777 12.62505 0.059753 0.015369 0.002253
7.65449 14.34861 15.36627 0.031188 -0.108720 0.105777
7.65449 8.54822 13.99910 -0.005342 0.007302 -0.015751
9.58796 14.34861 0.32743 -0.012647 -0.055567 -0.035050
9.58796 8.54822 12.63194 -0.006486 0.005272 0.014216
11.52142 10.48168 4.42893 0.001905 -0.013165 -0.005258
11.52142 12.41515 3.06176 0.011795 0.003513 0.007662
13.45489 10.48168 5.79610 0.005241 -0.014966 0.002455
13.45489 12.41515 1.69460 0.005129 0.014644 0.008284
11.55862 18.24526 4.40418 -0.007983 0.040951 0.017854
11.54955 4.62750 3.07029 0.005480 0.008099 -0.004756
13.49260 18.25500 5.79376 0.017107 0.007191 0.024720
13.48309 4.62743 1.68333 0.002878 0.007985 0.000566
11.52282 6.60694 4.41332 -0.005227 0.001924 -0.005385
11.52838 16.27582 3.06275 -0.002298 -0.005768 0.025919
13.45647 6.60913 5.80665 -0.000305 -0.001922 0.018588
13.45464 16.27939 1.66987 -0.000769 0.011583 0.008812
11.52142 14.34861 4.42893 0.002378 -0.054539 0.009109
11.52142 8.54822 3.06176 0.010390 0.011048 -0.025358
13.45489 14.34861 5.79610 0.013381 -0.018757 -0.009761
13.45489 8.54822 1.69460 -0.002493 0.013068 0.029869
11.52142 10.48168 9.89760 0.001509 -0.012703 0.004620
11.52142 12.41515 8.53043 0.000457 0.009610 0.005526
13.45489 10.48168 11.26477 -0.004613 -0.014337 -0.001143
13.45489 12.41515 7.16327 0.005119 0.010225 -0.007702
11.56376 18.25489 9.89365 -0.036612 0.002969 0.010121
11.55393 4.63012 8.53810 -0.007250 0.003647 -0.002061
13.50539 18.26447 11.26826 -0.003343 0.013534 -0.002970
13.48675 4.63053 7.15040 -0.003919 0.007952 0.008318
11.52211 6.60730 9.88368 0.005109 0.005973 -0.001181
11.52540 16.28511 8.54095 0.001936 0.003151 -0.004685
13.45591 6.60725 11.27723 -0.016144 0.009199 -0.000752
13.46098 16.28675 7.15057 0.003239 -0.002251 -0.016709
11.52142 14.34861 9.89760 -0.002621 -0.020246 0.007778
11.52142 8.54822 8.53043 -0.003226 0.007307 -0.026316
13.45489 14.34861 11.26477 0.000318 -0.029888 -0.029207
13.45489 8.54822 7.16327 0.007069 0.011448 0.014372
11.52142 10.48168 15.36627 -0.000940 -0.012692 0.010232
11.52142 12.41515 13.99910 -0.011700 0.010440 0.005303
13.45489 10.48168 0.32743 -0.000246 -0.014048 -0.016124
13.45489 12.41515 12.63194 -0.001493 0.006777 0.003343
11.55487 18.25865 15.35480 0.009651 -0.006712 0.001014
11.55293 4.63049 14.00751 -0.000920 0.001050 0.004074
13.48400 18.25795 0.33172 -0.016231 -0.004856 -0.007759
13.48671 4.62868 12.62030 -0.005216 0.016795 0.000224
11.52240 6.60731 15.35399 0.003004 0.009581 -0.004997
11.53032 16.28328 14.01083 -0.017252 -0.032716 0.027010
13.45590 6.60748 0.34107 0.000468 -0.000588 -0.005371
13.46289 16.28802 12.61476 -0.014310 -0.002641 -0.000387
11.52142 14.34861 15.36627 0.027692 -0.038134 0.031173
11.52142 8.54822 13.99910 -0.006860 0.003742 -0.012783
13.45489 14.34861 0.32743 -0.018278 -0.102098 -0.099921
13.45489 8.54822 12.63194 -0.005165 0.003701 0.018778
6.48930 22.34267 9.35725 13.235051 1.390279 -2.622250
0.02975 3.32448 4.15009 0.001615 -0.004507 0.005608
1.96310 3.32501 0.60339 -0.000425 -0.000843 0.000396
0.03246 3.32537 9.61616 0.000253 -0.000981 -0.003856
1.96402 3.32783 6.07054 0.000446 -0.005638 -0.002605
0.03059 3.32608 15.08594 -0.001059 -0.001626 -0.001269
1.96576 3.32654 11.54055 0.001077 0.000410 -0.001531
3.89673 3.32439 4.14982 0.001564 -0.007941 0.007006
5.82981 3.32502 0.60336 0.000252 -0.003428 -0.000406
3.89959 3.32723 9.61713 0.001514 -0.004735 -0.002628
5.83069 3.32824 6.07015 -0.001680 -0.014859 -0.004140
3.89731 3.32636 15.08604 -0.000519 -0.001750 -0.001134
5.83282 3.32534 11.54114 0.000891 -0.006718 -0.003273
0.01446 19.54641 3.30414 0.004763 0.009418 0.004649
1.92940 19.67620 6.64589 0.059723 0.105853 0.079824
0.10186 19.57227 8.82726 0.028310 0.010548 -0.015096
1.96049 19.55496 12.37603 0.027833 -0.015171 -0.040072
0.02579 19.56461 14.27695 0.002085 -0.010072 -0.000049
1.94782 19.57035 1.40610 -0.001878 0.011758 0.008241
3.90328 19.54526 3.29229 -0.012396 0.035186 -0.009860
5.72480 19.58651 6.80529 -0.319755 -0.058166 -0.457848
3.96460 19.57186 8.90958 -0.157985 1.827590 -0.010132
5.83995 19.51845 12.43001 -0.052031 0.075587 0.002878
3.88688 19.56629 14.29049 -0.000140 -0.007709 0.006669
5.83511 19.56594 1.41475 0.002107 0.017242 0.006672
7.76355 3.32493 4.15006 0.000264 -0.008417 0.006602
9.69664 3.32484 0.60351 -0.001107 -0.004391 -0.001205
7.76654 3.32657 9.61658 -0.000544 -0.014503 -0.001232
9.69759 3.32843 6.07035 -0.001733 -0.010706 -0.004420
7.76413 3.32646 15.08613 -0.000837 -0.006374 -0.000112
9.69968 3.32592 11.54102 -0.000740 -0.008887 -0.001822
11.63034 3.32463 4.14987 0.000005 -0.005055 0.004712
13.56382 3.32504 0.60332 -0.001171 -0.001801 -0.000509
11.63303 3.32545 9.61615 -0.000805 -0.004412 -0.002445
13.56419 3.32720 6.07090 -0.000707 -0.006007 -0.003237
11.63105 3.32625 15.08600 -0.001495 -0.005421 -0.000271
13.56630 3.32527 11.54119 -0.000224 -0.002019 -0.000817
7.76543 19.57165 3.33547 0.006830 0.027498 -0.023646
9.78473 19.55319 6.83663 3.140551 -1.269610 -1.818627
7.66457 19.66414 8.97898 -0.222477 -0.440550 0.768015
9.72171 19.54730 12.38339 0.017436 0.126070 0.024978
7.77871 19.56178 14.28830 -0.000252 0.040948 0.000689
9.70047 19.56517 1.41942 0.003228 0.017500 0.005094
11.63418 19.55792 3.33320 0.003670 0.001851 -0.002731
13.59251 19.55493 6.87533 0.021702 -0.010762 -0.018281
11.63122 19.55428 8.80986 0.037856 -0.004807 -0.021004
13.57240 19.56793 12.35131 0.003873 -0.005571 0.003226
11.64157 19.56353 14.27976 -0.002223 0.006127 0.003905
13.55070 19.56718 1.40251 0.003523 0.009554 0.006561
5.23472 22.23594 8.85304 -15.711912 -2.822576 -8.337813
7.15707 22.07715 10.59698 -5.918158 -12.585967 1.180353
7.50921 22.82527 8.17696 -28.257820 -1.627723 8.460819
4.18163 23.27280 10.11731 -0.821637 1.972282 2.096683
7.00617 3.25339 4.80314 0.002356 0.004744 -0.000975
1.20604 3.25279 16.35629 0.000637 0.000907 -0.001336
7.00914 3.25440 10.26909 0.001293 0.004526 0.001298
1.20603 3.25561 5.41837 0.000463 0.002667 -0.001071
7.00657 3.25462 15.73854 0.000658 0.001985 -0.000333
1.20860 3.25485 10.88758 0.001315 -0.000039 0.000330
3.13940 3.25235 4.80285 0.001645 0.003912 -0.000956
5.07280 3.25312 16.35615 -0.000345 0.001828 -0.001927
3.14221 3.25540 10.26975 -0.001025 0.000599 0.002700
5.07271 3.25612 5.41790 0.001012 0.004743 -0.001277
3.13971 3.25430 15.73841 0.001049 0.000698 -0.000809
5.07589 3.25415 10.88784 0.000940 0.002287 0.000702
7.00891 19.64209 2.68059 0.004630 -0.004077 0.000025
1.40111 19.71007 7.48070 -0.055686 -0.012738 -0.005330
1.19966 19.61954 13.02754 -0.003089 0.017156 0.000753
7.01874 19.61429 13.63022 -0.008740 -0.010048 -0.013021
1.19150 19.63365 2.06472 0.005140 -0.003161 -0.004859
3.13752 19.63382 2.65109 0.002216 -0.002543 -0.005150
5.00523 19.61071 7.49614 0.260327 -0.200244 -0.209397
5.07438 19.59207 13.07632 -0.004590 0.004123 0.013448
3.13111 19.62626 13.63237 0.003616 0.012678 0.006387
5.07473 19.62814 2.07112 0.003891 -0.006271 -0.001777
2.51557 23.11420 11.19317 -1.456381 -0.706968 0.002359
3.10854 25.51030 11.10334 -0.241587 0.354854 -0.677332
14.74008 3.25218 4.80291 0.001649 0.002409 -0.000235
8.93975 3.25307 16.35615 0.000667 0.002967 -0.000985
14.74289 3.25349 10.26876 0.000808 0.000146 0.001241
8.93975 3.25701 5.41783 0.002219 0.004486 0.000125
14.74069 3.25364 15.73816 0.001433 0.001120 -0.000726
8.94270 3.25499 10.88780 0.001503 0.003025 -0.000759
10.87312 3.25328 4.80308 0.002558 0.003379 -0.000577
12.80681 3.25283 16.35618 0.001185 0.001931 -0.000651
10.87605 3.25429 10.26926 0.001486 0.002127 0.000469
12.80658 3.25559 5.41824 0.001713 0.002512 0.000010
10.87355 3.25402 15.73839 0.001843 0.002443 -0.000919
12.80934 3.25386 10.88805 0.001763 0.000932 -0.000409
14.72259 19.62467 2.65443 -0.000347 0.001048 -0.003317
9.08807 19.94939 7.27661 -3.376977 1.364681 1.902788
14.84350 19.64528 8.14537 -0.009195 0.001696 -0.005063
8.96056 19.61722 13.03238 -0.002586 -0.032765 -0.001415
14.73805 19.63413 13.62057 0.001398 0.005359 -0.001592
8.94269 19.63457 2.07298 -0.001805 -0.005170 0.001430
10.87484 19.62966 2.68233 0.003006 -0.001723 -0.003014
12.84565 19.62504 7.53671 -0.015172 0.006703 0.015709
5.89655 20.89749 8.94897 1.363459 -2.205234 -0.555607
12.81540 19.63196 13.00525 0.002098 -0.001604 -0.004454
10.88709 19.62569 13.61912 -0.001628 -0.001348 -0.009515
12.79673 19.63288 2.06105 0.005396 -0.001109 -0.002937
8.53537 22.67512 11.13005 22.589088 -5.305299 -2.213316
7.64672 23.56307 10.75214 -1.463862 16.609364 -8.083857
8.05385 23.66179 13.19831 6.923838 7.918553 4.517327
7.67242 22.42996 13.19253 2.550562 -16.771869 10.523826
6.82406 23.33141 12.83241 -24.814995 8.017727 4.058596
8.93778 22.56304 8.56028 7.532364 -2.367460 4.322809
8.69565 22.53802 7.00401 2.140867 -8.948674 -10.647024
9.70857 24.17396 6.97764 13.467475 0.639103 -3.870676
8.77408 24.51326 8.08065 -1.240622 9.126806 10.320624
8.51820 24.47760 6.53083 -4.732249 2.451518 -5.252472
3.99149 22.73775 12.04004 0.082780 -0.434924 0.985129
3.00803 24.93412 12.71502 -0.630271 0.120230 1.230482
4.56004 25.12311 11.98452 1.251449 0.556169 0.233035
5.37007 22.99919 6.95958 2.625156 0.640698 -1.513814
4.14785 21.92795 7.14337 -1.037329 -2.409336 -0.678543
3.31971 24.05058 6.91162 -0.093583 0.165310 -0.379455
4.24076 24.54444 8.31673 0.905432 2.195564 0.733340
3.02248 23.45791 8.51645 -2.353206 -0.541478 1.353718
3.91319 20.52298 9.23938 -0.167224 -1.397486 -0.169368
10.88712 19.58964 8.13777 0.025149 -0.008137 0.066728
7.76556 22.89189 11.24693 -8.549540 1.523759 17.711368
7.56308 23.08919 12.70201 13.584257 0.694659 -18.106579
8.54697 22.95247 7.77309 14.015518 -1.718470 -0.102471
8.90358 24.09490 7.31496 -3.298271 2.698235 -2.380828
3.52905 23.41675 11.33237 0.929634 0.098472 -0.487507
3.55477 24.82860 11.80763 -0.087493 -0.036118 0.024039
4.64161 22.70391 7.61446 0.310840 -1.345996 -0.253245
3.75774 23.74991 7.86482 -1.776667 2.079661 -1.602421
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total drift: -0.235297 -0.083910 0.198829
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1731.3577302299 eV
energy without entropy= -1731.3994601139 energy(sigma->0) = -1731.37164019
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volume of typ 1: 15.3 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.2 %