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 2024.04.07 15:01:25
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 = 0.77 1.25
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Ru_pv 28Jan2005
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
POTCAR: PAW_PBE Ru_pv 28Jan2005
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= 1 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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 0 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
1 9 10.129 3.180 0.63E-04 0.25E-04 0.53E-07
1 9 10.129 5.351 0.34E-03 0.48E-04 0.20E-06
2 8 10.129 66.565 0.43E-03 0.40E-03 0.13E-06
2 8 10.129 63.466 0.44E-03 0.41E-03 0.13E-06
0 9 10.129 85.644 0.14E-03 0.93E-04 0.51E-07
0 9 10.129 44.119 0.13E-03 0.86E-04 0.47E-07
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Ru_pv 28Jan2005 :
energy of atom 2 EATOM=-1873.4746
kinetic energy error for atom= 0.0169 (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 0.222 0.338 0.265- 4 1.42 57 1.42 63 1.42
2 0.097 0.343 0.721- 3 1.42 12 1.42 6 1.42
3 0.013 0.343 0.721- 2 1.42 163 1.42 165 1.42
4 0.138 0.338 0.265- 1 1.42 10 1.42 8 1.42
5 0.013 0.379 0.271- 10 1.42 157 1.42 169 1.42
6 0.138 0.302 0.716- 9 1.42 14 1.42 2 1.42
7 0.222 0.384 0.713- 12 1.42 67 1.42 55 1.42
8 0.097 0.297 0.271- 11 1.42 4 1.42 16 1.42
9 0.222 0.302 0.716- 6 1.42 69 1.42 55 1.42
10 0.097 0.379 0.271- 5 1.42 4 1.42 18 1.42
11 0.013 0.297 0.271- 8 1.42 175 1.42 157 1.42
12 0.138 0.384 0.713- 7 1.42 2 1.42 20 1.42
13 0.221 0.418 0.290- 18 1.42 73 1.42 57 1.43
14 0.097 0.263 0.698- 17 1.42 6 1.42 22 1.42
15 0.013 0.423 0.693- 20 1.42 163 1.42 179 1.42
16 0.138 0.258 0.290- 19 1.42 24 1.42 8 1.42
17 0.013 0.263 0.698- 14 1.42 165 1.42 181 1.42
18 0.138 0.418 0.290- 13 1.42 10 1.42 26 1.42
19 0.222 0.258 0.290- 16 1.42 79 1.42 63 1.42
20 0.097 0.423 0.693- 15 1.42 28 1.42 12 1.42
21 0.013 0.453 0.320- 26 1.42 185 1.42 169 1.42
22 0.138 0.228 0.668- 25 1.42 14 1.42 30 1.42
23 0.222 0.457 0.661- 28 1.42 83 1.42 67 1.43
24 0.097 0.224 0.321- 27 1.42 16 1.42 32 1.42
25 0.222 0.228 0.668- 22 1.42 69 1.42 85 1.42
26 0.097 0.453 0.320- 21 1.42 34 1.42 18 1.42
27 0.013 0.224 0.321- 24 1.42 175 1.42 191 1.42
28 0.138 0.457 0.662- 23 1.42 36 1.42 20 1.42
29 0.222 0.482 0.360- 34 1.42 73 1.42 89 1.43
30 0.097 0.200 0.627- 33 1.42 38 1.42 22 1.42
31 0.013 0.485 0.621- 36 1.42 179 1.42 195 1.42
32 0.138 0.196 0.363- 35 1.42 40 1.42 24 1.42
33 0.013 0.200 0.627- 30 1.42 197 1.42 181 1.42
34 0.138 0.482 0.360- 29 1.42 26 1.42 42 1.42
35 0.222 0.196 0.363- 32 1.42 79 1.42 95 1.42
36 0.097 0.485 0.621- 31 1.42 28 1.42 44 1.42
37 0.013 0.503 0.408- 42 1.42 185 1.42 201 1.43
38 0.138 0.180 0.578- 41 1.42 30 1.42 46 1.42
39 0.222 0.507 0.572- 44 1.42 99 1.43 83 1.43
40 0.097 0.177 0.413- 43 1.42 48 1.42 32 1.42
41 0.222 0.180 0.578- 38 1.42 85 1.42 101 1.42
42 0.096 0.503 0.408- 37 1.42 34 1.42 50 1.43
43 0.013 0.177 0.413- 40 1.42 207 1.42 191 1.42
44 0.138 0.506 0.572- 39 1.42 52 1.42 36 1.42
45 0.221 0.517 0.462- 50 1.41 99 1.43 89 1.43
46 0.097 0.169 0.524- 49 1.42 48 1.42 38 1.42
47 0.013 0.517 0.518- 52 1.41 195 1.42 201 1.42
48 0.138 0.168 0.468- 51 1.42 40 1.42 46 1.42
49 0.013 0.169 0.524- 46 1.42 197 1.42 207 1.42
50 0.138 0.516 0.462- 45 1.41 52 1.43 42 1.43
51 0.222 0.168 0.468- 48 1.42 95 1.42 101 1.42
52 0.096 0.517 0.518- 47 1.41 44 1.42 50 1.43
53 0.472 0.338 0.265- 56 1.42 109 1.42 115 1.42
54 0.347 0.343 0.721- 55 1.42 64 1.42 58 1.43
55 0.263 0.343 0.721- 54 1.42 9 1.42 7 1.42
56 0.388 0.338 0.265- 53 1.42 62 1.42 60 1.42
57 0.263 0.379 0.271- 62 1.42 1 1.42 13 1.43
58 0.388 0.302 0.716- 61 1.42 66 1.42 54 1.43
59 0.472 0.384 0.713- 64 1.42 119 1.42 107 1.42
60 0.347 0.297 0.271- 63 1.42 56 1.42 68 1.42
61 0.472 0.302 0.716- 58 1.42 121 1.42 107 1.42
62 0.347 0.379 0.271- 57 1.42 70 1.42 56 1.42
63 0.263 0.297 0.271- 60 1.42 19 1.42 1 1.42
64 0.388 0.384 0.713- 59 1.42 54 1.42 72 1.42
65 0.471 0.417 0.291- 70 1.42 125 1.42 109 1.42
66 0.347 0.263 0.698- 69 1.42 58 1.42 74 1.42
67 0.263 0.423 0.693- 72 1.42 7 1.42 23 1.43
68 0.388 0.258 0.290- 71 1.42 76 1.42 60 1.42
69 0.263 0.263 0.698- 66 1.42 9 1.42 25 1.42
70 0.388 0.417 0.291- 65 1.42 62 1.42 78 1.42
71 0.472 0.258 0.290- 68 1.42 131 1.42 115 1.42
72 0.347 0.422 0.693- 67 1.42 80 1.42 64 1.42
73 0.263 0.452 0.321- 78 1.42 13 1.42 29 1.42
74 0.388 0.228 0.668- 77 1.42 66 1.42 82 1.42
75 0.472 0.456 0.661- 80 1.42 135 1.42 119 1.42
76 0.347 0.224 0.321- 79 1.42 68 1.42 84 1.42
77 0.472 0.228 0.668- 74 1.42 121 1.42 137 1.42
78 0.346 0.452 0.321- 86 1.42 73 1.42 70 1.42
79 0.263 0.224 0.321- 76 1.42 19 1.42 35 1.42
80 0.388 0.457 0.661- 75 1.42 72 1.42 88 1.43
81 0.471 0.482 0.359- 125 1.41 86 1.42 141 1.43
82 0.347 0.200 0.627- 85 1.42 90 1.42 74 1.42
83 0.263 0.485 0.620- 88 1.42 23 1.42 39 1.43
84 0.388 0.196 0.363- 87 1.42 92 1.42 76 1.42
85 0.263 0.200 0.627- 82 1.42 41 1.42 25 1.42
86 0.387 0.482 0.360- 78 1.42 81 1.42 94 1.43
87 0.472 0.196 0.363- 84 1.42 131 1.42 147 1.42
88 0.347 0.485 0.620- 96 1.42 83 1.42 80 1.43
89 0.263 0.504 0.407- 94 1.41 29 1.43 45 1.43
90 0.388 0.180 0.578- 93 1.42 82 1.42 98 1.42
91 0.471 0.505 0.572- 135 1.41 96 1.41 151 1.44
92 0.347 0.177 0.413- 95 1.42 84 1.42 100 1.42
93 0.472 0.180 0.578- 90 1.42 137 1.42 153 1.42
94 0.346 0.505 0.407- 89 1.41 86 1.43 102 1.44
95 0.263 0.177 0.413- 92 1.42 51 1.42 35 1.42
96 0.388 0.506 0.572- 91 1.41 88 1.42 104 1.45
97 0.472 0.517 0.460- 102 1.43 141 1.44 151 1.46
98 0.347 0.169 0.524- 101 1.42 90 1.42 100 1.42
99 0.263 0.519 0.518- 39 1.43 45 1.43 104 1.43
100 0.388 0.168 0.468- 103 1.42 92 1.42 98 1.42
101 0.263 0.169 0.524- 98 1.42 41 1.42 51 1.42
102 0.388 0.519 0.460- 97 1.43 94 1.44 104 1.46
103 0.472 0.168 0.468- 100 1.42 147 1.42 153 1.42
104 0.347 0.522 0.519- 99 1.43 96 1.45 102 1.46
105 0.722 0.338 0.265- 108 1.42 161 1.42 167 1.42
106 0.597 0.343 0.722- 107 1.42 110 1.42 116 1.42
107 0.513 0.343 0.722- 106 1.42 61 1.42 59 1.42
108 0.638 0.338 0.265- 105 1.42 114 1.42 112 1.42
109 0.513 0.379 0.272- 53 1.42 114 1.42 65 1.42
110 0.638 0.302 0.716- 113 1.42 118 1.42 106 1.42
111 0.722 0.384 0.713- 116 1.42 159 1.42 171 1.42
112 0.597 0.297 0.271- 115 1.42 120 1.42 108 1.42
113 0.722 0.302 0.716- 110 1.42 173 1.42 159 1.42
114 0.597 0.379 0.272- 108 1.42 109 1.42 122 1.42
115 0.513 0.297 0.271- 112 1.42 71 1.42 53 1.42
116 0.638 0.384 0.713- 124 1.42 111 1.42 106 1.42
117 0.722 0.418 0.291- 122 1.42 161 1.42 177 1.42
118 0.597 0.263 0.698- 121 1.42 110 1.42 126 1.42
119 0.513 0.422 0.693- 124 1.42 59 1.42 75 1.42
120 0.638 0.258 0.290- 123 1.42 128 1.42 112 1.42
121 0.513 0.263 0.698- 118 1.42 61 1.42 77 1.42
122 0.638 0.418 0.291- 117 1.42 130 1.42 114 1.42
123 0.722 0.258 0.290- 120 1.42 183 1.42 167 1.42
124 0.597 0.422 0.693- 116 1.42 119 1.42 132 1.42
125 0.513 0.452 0.321- 81 1.41 65 1.42 130 1.43
126 0.638 0.228 0.668- 129 1.42 118 1.42 134 1.42
127 0.722 0.456 0.661- 132 1.42 171 1.42 187 1.43
128 0.597 0.224 0.321- 131 1.42 120 1.42 136 1.42
129 0.722 0.228 0.668- 126 1.42 173 1.42 189 1.42
130 0.597 0.453 0.321- 138 1.42 122 1.42 125 1.43
131 0.513 0.224 0.321- 128 1.42 71 1.42 87 1.42
132 0.638 0.456 0.661- 127 1.42 140 1.42 124 1.42
133 0.722 0.482 0.360- 138 1.42 177 1.42 193 1.43
134 0.597 0.200 0.627- 137 1.42 142 1.42 126 1.42
135 0.513 0.484 0.619- 91 1.41 75 1.42 140 1.43
136 0.638 0.196 0.363- 139 1.42 144 1.42 128 1.42
137 0.513 0.200 0.627- 134 1.42 93 1.42 77 1.42
138 0.639 0.482 0.359- 130 1.42 133 1.42 146 1.43
139 0.722 0.196 0.363- 136 1.42 199 1.42 183 1.42
140 0.597 0.484 0.619- 148 1.41 132 1.42 135 1.43
141 0.512 0.506 0.405- 81 1.43 146 1.44 97 1.44
142 0.638 0.180 0.578- 145 1.42 134 1.42 150 1.42
143 0.721 0.506 0.572- 148 1.41 187 1.42 203 1.45
144 0.597 0.177 0.413- 147 1.42 152 1.42 136 1.42
145 0.722 0.180 0.578- 142 1.42 189 1.42 205 1.42
146 0.597 0.507 0.404- 138 1.43 141 1.44 154 1.46
147 0.513 0.177 0.413- 144 1.42 103 1.42 87 1.42
148 0.638 0.505 0.572- 143 1.41 140 1.41 156 1.44
149 0.722 0.521 0.460- 154 1.44 193 1.44 203 1.46
150 0.597 0.169 0.524- 153 1.42 142 1.42 152 1.42
151 0.513 0.519 0.519- 156 1.42 91 1.44 97 1.46
152 0.638 0.168 0.468- 155 1.42 144 1.42 150 1.42
153 0.513 0.169 0.524- 150 1.42 93 1.42 103 1.42
154 0.637 0.520 0.460- 149 1.44 146 1.46 156 1.47
155 0.722 0.168 0.468- 152 1.42 199 1.42 205 1.42
156 0.597 0.520 0.519- 151 1.42 148 1.44 154 1.47
157 0.972 0.338 0.265- 160 1.42 5 1.42 11 1.42
158 0.847 0.343 0.721- 159 1.42 162 1.42 168 1.42
159 0.763 0.343 0.721- 158 1.42 111 1.42 113 1.42
160 0.888 0.338 0.265- 157 1.42 166 1.42 164 1.42
161 0.763 0.379 0.272- 166 1.42 105 1.42 117 1.42
162 0.888 0.302 0.716- 165 1.42 170 1.42 158 1.42
163 0.972 0.384 0.713- 168 1.42 3 1.42 15 1.42
164 0.847 0.297 0.271- 167 1.42 160 1.42 172 1.42
165 0.972 0.302 0.716- 162 1.42 17 1.42 3 1.42
166 0.847 0.379 0.272- 161 1.42 160 1.42 174 1.42
167 0.763 0.297 0.271- 164 1.42 105 1.42 123 1.42
168 0.888 0.384 0.713- 163 1.42 176 1.42 158 1.42
169 0.972 0.418 0.290- 174 1.42 21 1.42 5 1.42
170 0.847 0.263 0.698- 173 1.42 162 1.42 178 1.42
171 0.763 0.422 0.692- 176 1.42 127 1.42 111 1.42
172 0.888 0.258 0.290- 175 1.42 180 1.42 164 1.42
173 0.763 0.263 0.698- 170 1.42 113 1.42 129 1.42
174 0.888 0.418 0.291- 169 1.42 166 1.42 182 1.42
175 0.972 0.258 0.290- 172 1.42 27 1.42 11 1.42
176 0.847 0.423 0.692- 171 1.42 168 1.42 184 1.43
177 0.763 0.452 0.321- 182 1.42 133 1.42 117 1.42
178 0.888 0.228 0.668- 181 1.42 170 1.42 186 1.42
179 0.972 0.457 0.661- 184 1.42 31 1.42 15 1.42
180 0.847 0.224 0.321- 183 1.42 172 1.42 188 1.42
181 0.972 0.228 0.668- 178 1.42 17 1.42 33 1.42
182 0.847 0.452 0.321- 177 1.42 190 1.42 174 1.42
183 0.763 0.224 0.321- 180 1.42 123 1.42 139 1.42
184 0.888 0.457 0.661- 179 1.42 192 1.42 176 1.43
185 0.972 0.482 0.360- 190 1.42 21 1.42 37 1.42
186 0.847 0.200 0.627- 189 1.42 194 1.42 178 1.42
187 0.763 0.485 0.620- 143 1.42 192 1.42 127 1.43
188 0.888 0.196 0.363- 191 1.42 196 1.42 180 1.42
189 0.763 0.200 0.627- 186 1.42 145 1.42 129 1.42
190 0.888 0.482 0.360- 185 1.42 182 1.42 198 1.43
191 0.972 0.196 0.363- 188 1.42 27 1.42 43 1.42
192 0.847 0.485 0.620- 187 1.42 184 1.42 200 1.43
193 0.764 0.505 0.407- 198 1.41 133 1.43 149 1.44
194 0.888 0.180 0.578- 197 1.42 186 1.42 202 1.42
195 0.972 0.506 0.572- 200 1.42 47 1.42 31 1.42
196 0.847 0.177 0.413- 199 1.42 204 1.42 188 1.42
197 0.972 0.180 0.578- 194 1.42 33 1.42 49 1.42
198 0.847 0.504 0.408- 193 1.41 190 1.43 206 1.43
199 0.763 0.177 0.413- 196 1.42 155 1.42 139 1.42
200 0.888 0.507 0.572- 195 1.42 192 1.43 208 1.43
201 0.972 0.516 0.462- 206 1.41 47 1.42 37 1.43
202 0.847 0.169 0.524- 205 1.42 194 1.42 204 1.42
203 0.763 0.522 0.518- 208 1.43 143 1.45 149 1.46
204 0.888 0.168 0.468- 207 1.42 196 1.42 202 1.42
205 0.763 0.169 0.524- 202 1.42 145 1.42 155 1.42
206 0.888 0.517 0.462- 201 1.41 208 1.43 198 1.43
207 0.972 0.168 0.468- 204 1.42 43 1.42 49 1.42
208 0.847 0.519 0.518- 206 1.43 200 1.43 203 1.43
209 0.460 0.593 0.420- 219 2.58 217 2.60 211 2.63 215 2.63 216 2.64 210 2.73
210 0.379 0.609 0.524- 212 2.48 211 2.53 213 2.61 220 2.62 209 2.73 217 2.76
211 0.383 0.667 0.441- 212 2.50 220 2.51 210 2.53 223 2.62 209 2.63 218 2.63 219 2.63 214 2.67
212 0.315 0.682 0.539- 210 2.48 211 2.50 220 2.54 214 2.57 224 2.62 213 2.65
213 0.400 0.648 0.629- 225 2.51 220 2.54 221 2.56 210 2.61 212 2.65
214 0.309 0.744 0.459- 226 2.50 224 2.50 223 2.54 212 2.57 222 2.62 211 2.67
215 0.529 0.632 0.328- 218 2.49 219 2.53 228 2.54 209 2.63 216 2.70
216 0.615 0.594 0.416- 219 2.56 217 2.59 229 2.60 209 2.64 227 2.69 215 2.70
217 0.541 0.605 0.518- 221 2.55 216 2.59 209 2.60 219 2.62 220 2.65 230 2.70 210 2.76 227 2.88
218 0.458 0.703 0.349- 215 2.49 228 2.55 219 2.55 232 2.56 223 2.56 222 2.58 211 2.63
219 0.538 0.666 0.433- 215 2.53 218 2.55 216 2.56 228 2.56 209 2.58 220 2.61 217 2.62 211 2.63
230 2.63 229 2.65 233 2.72 223 2.72
220 0.464 0.681 0.535- 211 2.51 213 2.54 212 2.54 225 2.55 221 2.55 219 2.61 223 2.61 210 2.62
224 2.65 217 2.65 234 2.73 230 2.75
221 0.550 0.648 0.618- 217 2.55 220 2.55 230 2.56 235 2.56 225 2.56 231 2.56 213 2.56
222 0.383 0.777 0.365- 223 2.51 232 2.56 226 2.58 218 2.58 214 2.62
223 0.458 0.743 0.452- 222 2.51 224 2.52 214 2.54 226 2.54 218 2.56 232 2.58 234 2.61 220 2.61
211 2.62 236 2.64 219 2.72 233 2.74
224 0.391 0.758 0.552- 214 2.50 226 2.52 223 2.52 225 2.61 234 2.62 212 2.62 237 2.62 220 2.65
225 0.475 0.720 0.637- 213 2.51 220 2.55 221 2.56 235 2.57 238 2.58 234 2.59 224 2.61
226 0.384 0.816 0.469- 214 2.50 224 2.52 223 2.54 222 2.58 237 2.62 236 2.63
227 0.710 0.610 0.512- 239 2.46 229 2.54 230 2.60 231 2.64 216 2.69 217 2.88
228 0.608 0.703 0.343- 215 2.54 218 2.55 233 2.55 240 2.56 219 2.56 232 2.56 229 2.61
229 0.693 0.668 0.429- 239 2.49 230 2.52 227 2.54 216 2.60 228 2.61 233 2.62 219 2.65 241 2.68
230 0.626 0.681 0.529- 229 2.52 239 2.53 231 2.53 221 2.56 235 2.56 227 2.60 233 2.62 242 2.62
219 2.63 217 2.70 234 2.75 220 2.75
231 0.701 0.650 0.619- 235 2.50 230 2.53 221 2.56 227 2.64 239 2.68
232 0.533 0.777 0.361- 222 2.56 218 2.56 240 2.56 228 2.56 233 2.58 223 2.58 236 2.60
233 0.619 0.743 0.446- 240 2.52 242 2.52 241 2.55 243 2.55 228 2.55 232 2.58 234 2.60 230 2.62
229 2.62 236 2.65 219 2.72 223 2.74
234 0.545 0.759 0.547- 238 2.52 236 2.52 237 2.53 244 2.54 235 2.59 225 2.59 233 2.60 223 2.61
224 2.62 242 2.63 220 2.73 230 2.75
235 0.626 0.721 0.632- 231 2.50 230 2.56 221 2.56 238 2.57 225 2.57 234 2.59 242 2.62
236 0.539 0.817 0.465- 237 2.51 244 2.51 234 2.52 232 2.60 226 2.63 243 2.64 223 2.64 233 2.65
237 0.472 0.831 0.565- 244 2.50 236 2.51 234 2.53 238 2.58 226 2.62 224 2.62
238 0.551 0.794 0.651- 234 2.52 235 2.57 237 2.58 225 2.58 244 2.59
239 0.774 0.683 0.521- 227 2.46 229 2.49 230 2.53 241 2.58 242 2.61 231 2.68
240 0.683 0.777 0.353- 233 2.52 228 2.56 232 2.56 241 2.59 243 2.60
241 0.769 0.746 0.441- 243 2.50 242 2.50 233 2.55 239 2.58 240 2.59 229 2.68
242 0.699 0.757 0.540- 241 2.50 243 2.51 233 2.52 239 2.61 235 2.62 230 2.62 234 2.63 244 2.65
243 0.694 0.816 0.459- 241 2.50 242 2.51 233 2.55 244 2.59 240 2.60 236 2.64
244 0.619 0.832 0.559- 237 2.50 236 2.51 234 2.54 238 2.59 243 2.59 242 2.65
LATTYP: Found a simple orthorhombic cell.
ALAT = 17.0000000000
B/A-ratio = 1.2941176471
C/A-ratio = 1.7647058824
Lattice vectors:
A1 = ( -17.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 22.0000000000)
A3 = ( 0.0000000000, 30.0000000000, 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 .
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 : 11220.0000
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
position of ions in fractional coordinates (direct lattice)
0.221575250 0.337914470 0.264640510
0.096656160 0.343494300 0.720817870
0.013160840 0.343494280 0.720769400
0.138041450 0.337939930 0.264651710
0.013030270 0.378858530 0.271454000
0.138140750 0.302395550 0.715845710
0.221646620 0.384236140 0.712820340
0.096601490 0.296951870 0.270887080
0.221626670 0.302329940 0.715923670
0.096570560 0.378862380 0.271354310
0.013126720 0.296939940 0.270906800
0.138076920 0.384296390 0.712844620
0.221437510 0.417630700 0.290431780
0.096726260 0.263337570 0.697874220
0.013083690 0.422859690 0.692753360
0.138141970 0.258185990 0.290076950
0.013182880 0.263340150 0.697882150
0.137977960 0.417694940 0.290283200
0.221675880 0.258168770 0.290055640
0.096664790 0.422858160 0.692807640
0.013007800 0.452565470 0.320494490
0.138225260 0.228480400 0.667865550
0.221720160 0.457042120 0.661195770
0.096716780 0.223961200 0.321395660
0.221690370 0.228450050 0.667884560
0.096565310 0.452572840 0.320393250
0.013199260 0.223936850 0.321398780
0.138146270 0.457120720 0.661510180
0.221531000 0.481800880 0.360210080
0.096765480 0.200003510 0.627144600
0.013046900 0.485415140 0.620623720
0.138236540 0.196393820 0.363238910
0.013255930 0.200000830 0.627162000
0.137989080 0.481712760 0.360097230
0.221693860 0.196404980 0.363256640
0.096661720 0.485403140 0.620659330
0.013216210 0.503495790 0.407893840
0.138239800 0.179673370 0.578266270
0.221555700 0.506648960 0.571962480
0.096783160 0.177346440 0.413119850
0.221774540 0.179674260 0.578282580
0.096493020 0.503451530 0.407859510
0.013246240 0.177345820 0.413118470
0.138094850 0.506021650 0.571943100
0.221300270 0.516827650 0.461504290
0.096757770 0.168684170 0.524062010
0.013282230 0.516681440 0.517699920
0.138259340 0.167907120 0.467845250
0.013293820 0.168688880 0.524066670
0.138210930 0.515846640 0.461529910
0.221769810 0.167905860 0.467850440
0.096462210 0.516635550 0.517695510
0.471679070 0.337858190 0.264780400
0.346567230 0.343279410 0.721220790
0.263104090 0.343397430 0.720969450
0.388086440 0.337845390 0.264645600
0.262999680 0.378797460 0.271432760
0.388120310 0.302184070 0.716276010
0.471632150 0.383944730 0.713480970
0.346608330 0.296879780 0.270775220
0.471652850 0.302099430 0.716409390
0.346569970 0.378727400 0.271430420
0.263117300 0.296912500 0.270786680
0.388031700 0.384057250 0.713195630
0.471498330 0.417488950 0.290597420
0.346692170 0.263192230 0.698121440
0.263131390 0.422642770 0.692543630
0.388141270 0.258119490 0.290047740
0.263128920 0.263270400 0.698013000
0.388010500 0.417458930 0.290576400
0.471698240 0.258093850 0.290088650
0.346600590 0.422468060 0.692657630
0.262804230 0.452377430 0.320708460
0.388213250 0.228371480 0.668001140
0.471537890 0.456135900 0.661080030
0.346710710 0.223939980 0.321413720
0.471692790 0.228335530 0.668010350
0.346296590 0.452130690 0.320886480
0.263173870 0.223955400 0.321407200
0.388115800 0.456551480 0.661030430
0.470919310 0.481792130 0.358987470
0.346738450 0.199967640 0.627205360
0.263054190 0.485415230 0.620375780
0.388224090 0.196368720 0.363275340
0.263221400 0.199988730 0.627196160
0.387494150 0.481543720 0.359995000
0.471677870 0.196321190 0.363259980
0.346685230 0.485072360 0.620223950
0.262948980 0.504330890 0.407449760
0.388225600 0.179657870 0.578299040
0.471302100 0.505002510 0.572190740
0.346766120 0.177325340 0.413149520
0.471774680 0.179640540 0.578289660
0.346007010 0.504785710 0.406786700
0.263217350 0.177345290 0.413142420
0.388285430 0.506488090 0.572407300
0.471727960 0.517379400 0.460447980
0.346738360 0.168661260 0.524094270
0.262592910 0.519097650 0.517971740
0.388247750 0.167850040 0.467864360
0.263267350 0.168676650 0.524096900
0.387851090 0.519305780 0.460172000
0.471770710 0.167815020 0.467848430
0.346691310 0.521837570 0.518535820
0.721707220 0.337885650 0.265051100
0.596659800 0.343133930 0.721578840
0.513167040 0.343146670 0.721647210
0.638135030 0.337872030 0.265062330
0.513118300 0.378687650 0.271694220
0.638213220 0.302101010 0.716342590
0.721763680 0.384011230 0.712894360
0.596641100 0.296856730 0.271012550
0.721745630 0.302155680 0.716171470
0.596721780 0.378707380 0.271927950
0.513203060 0.296849090 0.270915080
0.638161110 0.383932140 0.713264070
0.721738770 0.417522880 0.291127810
0.596740200 0.263087780 0.698231900
0.513106160 0.422218350 0.692923240
0.638164450 0.258090470 0.290149510
0.513162060 0.263106680 0.698253020
0.638271930 0.417517740 0.290995210
0.721709810 0.258108080 0.290159260
0.596686100 0.422189400 0.692768010
0.512789920 0.452415630 0.320532490
0.638254690 0.228314360 0.668017930
0.721620530 0.456406300 0.660583930
0.596701190 0.223850690 0.321403410
0.721737510 0.228324730 0.667989470
0.596994080 0.452544100 0.320691930
0.513173310 0.223870730 0.321412250
0.638235430 0.456063450 0.660725260
0.722013620 0.482075710 0.360190280
0.596764400 0.199905870 0.627220940
0.512945250 0.483673870 0.619399420
0.638229250 0.196263350 0.363228280
0.513226130 0.199927350 0.627224730
0.638606690 0.482372100 0.358836080
0.721694220 0.196277580 0.363228250
0.596865480 0.483640450 0.619162860
0.512117660 0.506404230 0.404678500
0.638239690 0.179599090 0.578302560
0.721395730 0.506494300 0.572042450
0.596770880 0.177206130 0.413115630
0.721804200 0.179608550 0.578290890
0.597006620 0.507411620 0.404122300
0.513213080 0.177233800 0.413118900
0.638380050 0.505122510 0.571822410
0.721917110 0.520749620 0.460060410
0.596750790 0.168591960 0.524092080
0.513051490 0.519400840 0.518695070
0.638248600 0.167770860 0.467848840
0.513270520 0.168614740 0.524094620
0.637416730 0.519623030 0.460016840
0.721779300 0.167792180 0.467837690
0.596560500 0.519632670 0.518649070
0.971615350 0.337939370 0.264763270
0.846709790 0.343366970 0.720827800
0.763253650 0.343266400 0.721014410
0.888109750 0.337908210 0.264842500
0.763170740 0.378752750 0.271938830
0.888233210 0.302320500 0.715865050
0.971692160 0.384276050 0.712734690
0.846657210 0.296910560 0.270930240
0.971720890 0.302386430 0.715801880
0.846673530 0.378791150 0.271807920
0.763193430 0.296898870 0.270999000
0.888113130 0.384211880 0.712637390
0.971572730 0.417672130 0.290494820
0.846791160 0.263228940 0.697992450
0.763172420 0.422398880 0.692258420
0.888163360 0.258140260 0.290077030
0.763226220 0.263164620 0.698090790
0.888136790 0.417611750 0.290794290
0.971691140 0.258159390 0.290081300
0.846637070 0.422580730 0.692276430
0.763284420 0.452293350 0.321322660
0.888266160 0.228413630 0.667900290
0.971562890 0.457117200 0.661444860
0.846733780 0.223911820 0.321399790
0.971733950 0.228460450 0.667867650
0.846740470 0.452394630 0.321080510
0.763195560 0.223880220 0.321418150
0.887978860 0.457025930 0.661006940
0.971613870 0.481718210 0.360242880
0.846783970 0.199940260 0.627187340
0.762931980 0.484972710 0.619722820
0.888247590 0.196344070 0.363225460
0.763258960 0.199918610 0.627220600
0.888059000 0.481805190 0.360486320
0.971717230 0.196373320 0.363232780
0.846622680 0.485385210 0.620170890
0.763571950 0.505323160 0.407018870
0.888255990 0.179663930 0.578256930
0.971622260 0.506056180 0.571910400
0.846780560 0.177271320 0.413098070
0.971799460 0.179669960 0.578261210
0.846580790 0.504436420 0.407645650
0.763225830 0.177226140 0.413104440
0.888123860 0.506657970 0.571858340
0.971531340 0.515952580 0.461546350
0.846769290 0.168661360 0.524053740
0.763012780 0.522076750 0.518414980
0.888273440 0.167878650 0.467824380
0.763296080 0.168624290 0.524076970
0.888433660 0.516954580 0.461558940
0.971793140 0.167912510 0.467829410
0.847085590 0.519138080 0.517897580
0.459843530 0.592557470 0.419621260
0.378631300 0.608815780 0.524333680
0.383193720 0.667054680 0.440940440
0.314872730 0.682240050 0.539158940
0.400026280 0.648149000 0.628809830
0.308923770 0.744460150 0.459314740
0.529255280 0.632309460 0.327505050
0.615160000 0.593579840 0.416475100
0.540938140 0.605027990 0.518317690
0.458121080 0.703107620 0.348624250
0.537627690 0.665777990 0.432713250
0.464270720 0.680905270 0.534664630
0.550147780 0.647537710 0.618339510
0.382654820 0.776756990 0.364607860
0.457704270 0.742959370 0.451564430
0.390918670 0.757644630 0.551956380
0.474606540 0.720128870 0.637055250
0.384399950 0.815602120 0.469160960
0.710136980 0.609694540 0.511879150
0.607750220 0.703464490 0.343292240
0.693378050 0.667665640 0.428605910
0.625830320 0.680883160 0.528851590
0.700836680 0.649604500 0.618557440
0.532899510 0.776552920 0.360695650
0.618963120 0.743127030 0.445678730
0.544713510 0.759000010 0.546799470
0.625713210 0.720615920 0.631643050
0.538905680 0.817478460 0.464684470
0.472084620 0.831470680 0.564671310
0.551243740 0.793866210 0.650689720
0.774164280 0.682831460 0.520982670
0.683393050 0.776949750 0.353467630
0.768552780 0.745628720 0.441282880
0.699019530 0.757488680 0.540031750
0.693690720 0.816138970 0.458538310
0.618654970 0.831878170 0.558815170
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
----------------------------------------------------------------------------------------
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)
0.058823529 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.045454545 0.000000000 0.000000000 1.000000000
Length of vectors
0.058823529 0.033333333 0.045454545
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= 801
number of dos NEDOS = 301 number of ions NIONS = 244
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = ******
max r-space proj IRMAX = 1794 max aug-charges IRDMAX= 5786
dimension x,y,z NGX = 84 NGY = 150 NGZ = 108
dimension x,y,z NGXF= 168 NGYF= 300 NGZF= 216
support grid NGXF= 168 NGYF= 300 NGZF= 216
ions per type = 208 36
NGX,Y,Z is equivalent to a cutoff of 8.21, 8.31, 8.16 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.43, 16.62, 16.32 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. 27.72 48.92 35.88*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
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= -0.660E-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 = 12.01101.07
Ionic Valenz
ZVAL = 4.00 14.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.25
virtual crystal weights
VCA = 1.00 1.00
NELECT = 1336.0000 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 = 0.31E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 45.98 310.31
Fermi-wavevector in a.u.,A,eV,Ry = 0.805402 1.521989 8.825723 0.648672
Thomas-Fermi vector in A = 1.913640
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 133
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 : 11220.00
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
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)
0.22157525 0.33791447 0.26464051
0.09665616 0.34349430 0.72081787
0.01316084 0.34349428 0.72076940
0.13804145 0.33793993 0.26465171
0.01303027 0.37885853 0.27145400
0.13814075 0.30239555 0.71584571
0.22164662 0.38423614 0.71282034
0.09660149 0.29695187 0.27088708
0.22162667 0.30232994 0.71592367
0.09657056 0.37886238 0.27135431
0.01312672 0.29693994 0.27090680
0.13807692 0.38429639 0.71284462
0.22143751 0.41763070 0.29043178
0.09672626 0.26333757 0.69787422
0.01308369 0.42285969 0.69275336
0.13814197 0.25818599 0.29007695
0.01318288 0.26334015 0.69788215
0.13797796 0.41769494 0.29028320
0.22167588 0.25816877 0.29005564
0.09666479 0.42285816 0.69280764
0.01300780 0.45256547 0.32049449
0.13822526 0.22848040 0.66786555
0.22172016 0.45704212 0.66119577
0.09671678 0.22396120 0.32139566
0.22169037 0.22845005 0.66788456
0.09656531 0.45257284 0.32039325
0.01319926 0.22393685 0.32139878
0.13814627 0.45712072 0.66151018
0.22153100 0.48180088 0.36021008
0.09676548 0.20000351 0.62714460
0.01304690 0.48541514 0.62062372
0.13823654 0.19639382 0.36323891
0.01325593 0.20000083 0.62716200
0.13798908 0.48171276 0.36009723
0.22169386 0.19640498 0.36325664
0.09666172 0.48540314 0.62065933
0.01321621 0.50349579 0.40789384
0.13823980 0.17967337 0.57826627
0.22155570 0.50664896 0.57196248
0.09678316 0.17734644 0.41311985
0.22177454 0.17967426 0.57828258
0.09649302 0.50345153 0.40785951
0.01324624 0.17734582 0.41311847
0.13809485 0.50602165 0.57194310
0.22130027 0.51682765 0.46150429
0.09675777 0.16868417 0.52406201
0.01328223 0.51668144 0.51769992
0.13825934 0.16790712 0.46784525
0.01329382 0.16868888 0.52406667
0.13821093 0.51584664 0.46152991
0.22176981 0.16790586 0.46785044
0.09646221 0.51663555 0.51769551
0.47167907 0.33785819 0.26478040
0.34656723 0.34327941 0.72122079
0.26310409 0.34339743 0.72096945
0.38808644 0.33784539 0.26464560
0.26299968 0.37879746 0.27143276
0.38812031 0.30218407 0.71627601
0.47163215 0.38394473 0.71348097
0.34660833 0.29687978 0.27077522
0.47165285 0.30209943 0.71640939
0.34656997 0.37872740 0.27143042
0.26311730 0.29691250 0.27078668
0.38803170 0.38405725 0.71319563
0.47149833 0.41748895 0.29059742
0.34669217 0.26319223 0.69812144
0.26313139 0.42264277 0.69254363
0.38814127 0.25811949 0.29004774
0.26312892 0.26327040 0.69801300
0.38801050 0.41745893 0.29057640
0.47169824 0.25809385 0.29008865
0.34660059 0.42246806 0.69265763
0.26280423 0.45237743 0.32070846
0.38821325 0.22837148 0.66800114
0.47153789 0.45613590 0.66108003
0.34671071 0.22393998 0.32141372
0.47169279 0.22833553 0.66801035
0.34629659 0.45213069 0.32088648
0.26317387 0.22395540 0.32140720
0.38811580 0.45655148 0.66103043
0.47091931 0.48179213 0.35898747
0.34673845 0.19996764 0.62720536
0.26305419 0.48541523 0.62037578
0.38822409 0.19636872 0.36327534
0.26322140 0.19998873 0.62719616
0.38749415 0.48154372 0.35999500
0.47167787 0.19632119 0.36325998
0.34668523 0.48507236 0.62022395
0.26294898 0.50433089 0.40744976
0.38822560 0.17965787 0.57829904
0.47130210 0.50500251 0.57219074
0.34676612 0.17732534 0.41314952
0.47177468 0.17964054 0.57828966
0.34600701 0.50478571 0.40678670
0.26321735 0.17734529 0.41314242
0.38828543 0.50648809 0.57240730
0.47172796 0.51737940 0.46044798
0.34673836 0.16866126 0.52409427
0.26259291 0.51909765 0.51797174
0.38824775 0.16785004 0.46786436
0.26326735 0.16867665 0.52409690
0.38785109 0.51930578 0.46017200
0.47177071 0.16781502 0.46784843
0.34669131 0.52183757 0.51853582
0.72170722 0.33788565 0.26505110
0.59665980 0.34313393 0.72157884
0.51316704 0.34314667 0.72164721
0.63813503 0.33787203 0.26506233
0.51311830 0.37868765 0.27169422
0.63821322 0.30210101 0.71634259
0.72176368 0.38401123 0.71289436
0.59664110 0.29685673 0.27101255
0.72174563 0.30215568 0.71617147
0.59672178 0.37870738 0.27192795
0.51320306 0.29684909 0.27091508
0.63816111 0.38393214 0.71326407
0.72173877 0.41752288 0.29112781
0.59674020 0.26308778 0.69823190
0.51310616 0.42221835 0.69292324
0.63816445 0.25809047 0.29014951
0.51316206 0.26310668 0.69825302
0.63827193 0.41751774 0.29099521
0.72170981 0.25810808 0.29015926
0.59668610 0.42218940 0.69276801
0.51278992 0.45241563 0.32053249
0.63825469 0.22831436 0.66801793
0.72162053 0.45640630 0.66058393
0.59670119 0.22385069 0.32140341
0.72173751 0.22832473 0.66798947
0.59699408 0.45254410 0.32069193
0.51317331 0.22387073 0.32141225
0.63823543 0.45606345 0.66072526
0.72201362 0.48207571 0.36019028
0.59676440 0.19990587 0.62722094
0.51294525 0.48367387 0.61939942
0.63822925 0.19626335 0.36322828
0.51322613 0.19992735 0.62722473
0.63860669 0.48237210 0.35883608
0.72169422 0.19627758 0.36322825
0.59686548 0.48364045 0.61916286
0.51211766 0.50640423 0.40467850
0.63823969 0.17959909 0.57830256
0.72139573 0.50649430 0.57204245
0.59677088 0.17720613 0.41311563
0.72180420 0.17960855 0.57829089
0.59700662 0.50741162 0.40412230
0.51321308 0.17723380 0.41311890
0.63838005 0.50512251 0.57182241
0.72191711 0.52074962 0.46006041
0.59675079 0.16859196 0.52409208
0.51305149 0.51940084 0.51869507
0.63824860 0.16777086 0.46784884
0.51327052 0.16861474 0.52409462
0.63741673 0.51962303 0.46001684
0.72177930 0.16779218 0.46783769
0.59656050 0.51963267 0.51864907
0.97161535 0.33793937 0.26476327
0.84670979 0.34336697 0.72082780
0.76325365 0.34326640 0.72101441
0.88810975 0.33790821 0.26484250
0.76317074 0.37875275 0.27193883
0.88823321 0.30232050 0.71586505
0.97169216 0.38427605 0.71273469
0.84665721 0.29691056 0.27093024
0.97172089 0.30238643 0.71580188
0.84667353 0.37879115 0.27180792
0.76319343 0.29689887 0.27099900
0.88811313 0.38421188 0.71263739
0.97157273 0.41767213 0.29049482
0.84679116 0.26322894 0.69799245
0.76317242 0.42239888 0.69225842
0.88816336 0.25814026 0.29007703
0.76322622 0.26316462 0.69809079
0.88813679 0.41761175 0.29079429
0.97169114 0.25815939 0.29008130
0.84663707 0.42258073 0.69227643
0.76328442 0.45229335 0.32132266
0.88826616 0.22841363 0.66790029
0.97156289 0.45711720 0.66144486
0.84673378 0.22391182 0.32139979
0.97173395 0.22846045 0.66786765
0.84674047 0.45239463 0.32108051
0.76319556 0.22388022 0.32141815
0.88797886 0.45702593 0.66100694
0.97161387 0.48171821 0.36024288
0.84678397 0.19994026 0.62718734
0.76293198 0.48497271 0.61972282
0.88824759 0.19634407 0.36322546
0.76325896 0.19991861 0.62722060
0.88805900 0.48180519 0.36048632
0.97171723 0.19637332 0.36323278
0.84662268 0.48538521 0.62017089
0.76357195 0.50532316 0.40701887
0.88825599 0.17966393 0.57825693
0.97162226 0.50605618 0.57191040
0.84678056 0.17727132 0.41309807
0.97179946 0.17966996 0.57826121
0.84658079 0.50443642 0.40764565
0.76322583 0.17722614 0.41310444
0.88812386 0.50665797 0.57185834
0.97153134 0.51595258 0.46154635
0.84676929 0.16866136 0.52405374
0.76301278 0.52207675 0.51841498
0.88827344 0.16787865 0.46782438
0.76329608 0.16862429 0.52407697
0.88843366 0.51695458 0.46155894
0.97179314 0.16791251 0.46782941
0.84708559 0.51913808 0.51789758
0.45984353 0.59255747 0.41962126
0.37863130 0.60881578 0.52433368
0.38319372 0.66705468 0.44094044
0.31487273 0.68224005 0.53915894
0.40002628 0.64814900 0.62880983
0.30892377 0.74446015 0.45931474
0.52925528 0.63230946 0.32750505
0.61516000 0.59357984 0.41647510
0.54093814 0.60502799 0.51831769
0.45812108 0.70310762 0.34862425
0.53762769 0.66577799 0.43271325
0.46427072 0.68090527 0.53466463
0.55014778 0.64753771 0.61833951
0.38265482 0.77675699 0.36460786
0.45770427 0.74295937 0.45156443
0.39091867 0.75764463 0.55195638
0.47460654 0.72012887 0.63705525
0.38439995 0.81560212 0.46916096
0.71013698 0.60969454 0.51187915
0.60775022 0.70346449 0.34329224
0.69337805 0.66766564 0.42860591
0.62583032 0.68088316 0.52885159
0.70083668 0.64960450 0.61855744
0.53289951 0.77655292 0.36069565
0.61896312 0.74312703 0.44567873
0.54471351 0.75900001 0.54679947
0.62571321 0.72061592 0.63164305
0.53890568 0.81747846 0.46468447
0.47208462 0.83147068 0.56467131
0.55124374 0.79386621 0.65068972
0.77416428 0.68283146 0.52098267
0.68339305 0.77694975 0.35346763
0.76855278 0.74562872 0.44128288
0.69901953 0.75748868 0.54003175
0.69369072 0.81613897 0.45853831
0.61865497 0.83187817 0.55881517
position of ions in cartesian coordinates (Angst):
3.76677925 10.13743410 5.82209122
1.64315472 10.30482900 15.85799314
0.22373428 10.30482840 15.85692680
2.34670465 10.13819790 5.82233762
0.22151459 11.36575590 5.97198800
2.34839275 9.07186650 15.74860562
3.76799254 11.52708420 15.68204748
1.64222533 8.90855610 5.95951576
3.76765339 9.06989820 15.75032074
1.64169952 11.36587140 5.96979482
0.22315424 8.90819820 5.95994960
2.34730764 11.52889170 15.68258164
3.76443767 12.52892100 6.38949916
1.64434642 7.90012710 15.35323284
0.22242273 12.68579070 15.24057392
2.34841349 7.74557970 6.38169290
0.22410896 7.90020450 15.35340730
2.34562532 12.53084820 6.38623040
3.76848996 7.74506310 6.38122408
1.64330143 12.68574480 15.24176808
0.22113260 13.57696410 7.05087878
2.34982942 6.85441200 14.69304210
3.76924272 13.71126360 14.54630694
1.64418526 6.71883600 7.07070452
3.76873629 6.85350150 14.69346032
1.64161027 13.57718520 7.04865150
0.22438742 6.71810550 7.07077316
2.34848659 13.71362160 14.55322396
3.76602700 14.45402640 7.92462176
1.64501316 6.00010530 13.79718120
0.22179730 14.56245420 13.65372184
2.35002118 5.89181460 7.99125602
0.22535081 6.00002490 13.79756400
2.34581436 14.45138280 7.92213906
3.76879562 5.89214940 7.99164608
1.64324924 14.56209420 13.65450526
0.22467557 15.10487370 8.97366448
2.35007660 5.39020110 12.72185794
3.76644690 15.19946880 12.58317456
1.64531372 5.32039320 9.08863670
3.77016718 5.39022780 12.72221676
1.64038134 15.10354590 8.97290922
0.22518608 5.32037460 9.08860634
2.34761245 15.18064950 12.58274820
3.76210459 15.50482950 10.15309438
1.64488209 5.06052510 11.52936422
0.22579791 15.50044320 11.38939824
2.35040878 5.03721360 10.29259550
0.22599494 5.06066640 11.52946674
2.34958581 15.47539920 10.15365802
3.77008677 5.03717580 10.29270968
1.63985757 15.49906650 11.38930122
8.01854419 10.13574570 5.82516880
5.89164291 10.29838230 15.86685738
4.47276953 10.30192290 15.86132790
6.59746948 10.13536170 5.82220320
4.47099456 11.36392380 5.97152072
6.59804527 9.06552210 15.75807222
8.01774655 11.51834190 15.69658134
5.89234161 8.90639340 5.95705484
8.01809845 9.06298290 15.76100658
5.89168949 11.36182200 5.97146924
4.47299410 8.90737500 5.95730696
6.59653890 11.52171750 15.69030386
8.01547161 12.52466850 6.39314324
5.89376689 7.89576690 15.35867168
4.47323363 12.67928310 15.23595986
6.59840159 7.74358470 6.38105028
4.47319164 7.89811200 15.35628600
6.59617850 12.52376790 6.39268080
8.01887008 7.74281550 6.38195030
5.89221003 12.67404180 15.23846786
4.46767191 13.57132290 7.05558612
6.59962525 6.85114440 14.69602508
8.01614413 13.68407700 14.54376066
5.89408207 6.71819940 7.07110184
8.01877743 6.85006590 14.69622770
5.88704203 13.56392070 7.05950256
4.47395579 6.71866200 7.07095840
6.59796860 13.69654440 14.54266946
8.00562827 14.45376390 7.89772434
5.89455365 5.99902920 13.79851792
4.47192123 14.56245690 13.64826716
6.59980953 5.89106160 7.99205748
4.47476380 5.99966190 13.79831552
6.58740055 14.44631160 7.91989000
8.01852379 5.88963570 7.99171956
5.89364891 14.55217080 13.64492690
4.47013266 15.12992670 8.96389472
6.59983520 5.38973610 12.72257888
8.01213570 15.15007530 12.58819628
5.89502404 5.31976020 9.08928944
8.02016956 5.38921620 12.72237252
5.88211917 15.14357130 8.94930740
4.47469495 5.32035870 9.08913324
6.60085231 15.19464270 12.59296060
8.01937532 15.52138200 10.12985556
5.89455212 5.05983780 11.53007394
4.46407947 15.57292950 11.39537828
6.60021175 5.03550120 10.29301592
4.47554495 5.06029950 11.53013180
6.59346853 15.57917340 10.12378400
8.02010207 5.03445060 10.29266546
5.89375227 15.65512710 11.40778804
12.26902274 10.13656950 5.83112420
10.14321660 10.29401790 15.87473448
8.72383968 10.29440010 15.87623862
10.84829551 10.13616090 5.83137126
8.72301110 11.36062950 5.97727284
10.84962474 9.06303030 15.75953698
12.26998256 11.52033690 15.68367592
10.14289870 8.90570190 5.96227610
12.26967571 9.06467040 15.75577234
10.14427026 11.36122140 5.98241490
8.72445202 8.90547270 5.96013176
10.84873887 11.51796420 15.69180954
12.26955909 12.52568640 6.40481182
10.14458340 7.89263340 15.36110180
8.72280472 12.66655050 15.24431128
10.84879565 7.74271410 6.38328922
8.72375502 7.89320040 15.36156644
10.85062281 12.52553220 6.40189462
12.26906677 7.74324240 6.38350372
10.14366370 12.66568200 15.24089622
8.71742864 13.57246890 7.05171478
10.85032973 6.84943080 14.69639446
12.26754901 13.69218900 14.53284646
10.14392023 6.71552070 7.07087502
12.26953767 6.84974190 14.69576834
10.14889936 13.57632300 7.05522246
8.72394627 6.71612190 7.07106950
10.85000231 13.68190350 14.53595572
12.27423154 14.46227130 7.92418616
10.14499480 5.99717610 13.79886068
8.72006925 14.51021610 13.62678724
10.84989725 5.88790050 7.99102216
8.72484421 5.99782050 13.79894406
10.85631373 14.47116300 7.89439376
12.26880174 5.88832740 7.99102150
10.14671316 14.50921350 13.62158292
8.70600022 15.19212690 8.90292700
10.85007473 5.38797270 12.72265632
12.26372741 15.19482900 12.58493390
10.14510496 5.31618390 9.08854386
12.27067140 5.38825650 12.72239958
10.14911254 15.22234860 8.89069060
8.72462236 5.31701400 9.08861580
10.85246085 15.15367530 12.58009302
12.27259087 15.62248860 10.12132902
10.14476343 5.05775880 11.53002576
8.72187533 15.58202520 11.41129154
10.85022620 5.03312580 10.29267448
8.72559884 5.05844220 11.53008164
10.83608441 15.58869090 10.12037048
12.27024810 5.03376540 10.29242918
10.14152850 15.58898010 11.41027954
16.51746095 10.13818110 5.82479194
14.39406643 10.30100910 15.85821160
12.97531205 10.29799200 15.86231702
15.09786575 10.13724630 5.82653500
12.97390258 11.36258250 5.98265426
15.09996457 9.06961500 15.74903110
16.51876672 11.52828150 15.68016318
14.39317257 8.90731680 5.96046528
16.51925513 9.07159290 15.74764136
14.39345001 11.36373450 5.97977424
12.97428831 8.90696610 5.96197800
15.09792321 11.52635640 15.67802258
16.51673641 12.53016390 6.39088604
14.39544972 7.89686820 15.35583390
12.97393114 12.67196640 15.22968524
15.09877712 7.74420780 6.38169466
12.97484574 7.89493860 15.35799738
15.09832543 12.52835250 6.39747438
16.51874938 7.74478170 6.38178860
14.39283019 12.67742190 15.23008146
12.97583514 13.56880050 7.06909852
15.10052472 6.85240890 14.69380638
16.51656913 13.71351600 14.55178692
14.39447426 6.71735460 7.07079538
16.51947715 6.85381350 14.69308830
14.39458799 13.57183890 7.06377122
12.97432452 6.71640660 7.07119930
15.09564062 13.71077790 14.54215268
16.51743579 14.45154630 7.92534336
14.39532749 5.99820780 13.79812148
12.96984366 14.54918130 13.63390204
15.10020903 5.89032210 7.99096012
12.97540232 5.99755830 13.79885320
15.09700300 14.45415570 7.93069904
16.51919291 5.89119960 7.99112116
14.39258556 14.56155630 13.64375958
12.98072315 15.15969480 8.95441514
15.10035183 5.38991790 12.72165246
16.51757842 15.18168540 12.58202880
14.39526952 5.31813960 9.08815754
16.52059082 5.39009880 12.72174662
14.39187343 15.13309260 8.96820430
12.97483911 5.31678420 9.08829768
15.09810562 15.19973910 12.58088348
16.51603278 15.47857740 10.15401970
14.39507793 5.05984080 11.52918228
12.97121726 15.66230250 11.40512956
15.10064848 5.03635950 10.29213636
12.97603336 5.05872870 11.52969334
15.10337222 15.50863740 10.15429668
16.52048338 5.03737530 10.29224702
14.40045503 15.57414240 11.39374676
7.81734001 17.77672410 9.23166772
6.43673210 18.26447340 11.53534096
6.51429324 20.01164040 9.70068968
5.35283641 20.46720150 11.86149668
6.80044676 19.44447000 13.83381626
5.25170409 22.33380450 10.10492428
8.99733976 18.96928380 7.20511110
10.45772000 17.80739520 9.16245220
9.19594838 18.15083970 11.40298918
7.78805836 21.09322860 7.66973350
9.13967073 19.97333970 9.51969150
7.89260224 20.42715810 11.76262186
9.35251226 19.42613130 13.60346922
6.50513194 23.30270970 8.02137292
7.78097259 22.28878110 9.93441746
6.64561739 22.72933890 12.14304036
8.06831118 21.60386610 14.01521550
6.53479915 24.46806360 10.32154112
12.07232866 18.29083620 11.26134130
10.33175374 21.10393470 7.55242928
11.78742685 20.02996920 9.42933002
10.63911544 20.42649480 11.63473498
11.91422356 19.48813500 13.60826368
9.05929167 23.29658760 7.93530430
10.52237304 22.29381090 9.80493206
9.26012967 22.77000030 12.02958834
10.63712457 21.61847760 13.89614710
9.16139656 24.52435380 10.22305834
8.02543854 24.94412040 12.42276882
9.37114358 23.81598630 14.31517384
13.16079276 20.48494380 11.46161874
11.61768185 23.30849250 7.77628786
13.06539726 22.36886160 9.70822336
11.88333201 22.72466040 11.88069850
11.79274224 24.48416910 10.08784282
10.51713449 24.95634510 12.29393374
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 203817
maximum and minimum number of plane-waves per node : 203817 203817
maximum number of plane-waves: 203817
maximum index in each direction:
IXMAX= 27 IYMAX= 48 IZMAX= 35
IXMIN= -27 IYMIN= -48 IZMIN= -35
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 112 to avoid them
WARNING: aliasing errors must be expected set NGY to 196 to avoid them
WARNING: aliasing errors must be expected set NGZ to 144 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 1334712. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 32861. kBytes
fftplans : 128280. kBytes
grid : 259190. kBytes
one-center: 3794. kBytes
wavefun : 880587. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 55 NGY = 97 NGZ = 71
(NGX =168 NGY =300 NGZ =216)
gives a total of 378785 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1336.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1707
Maximum index for augmentation-charges 1828 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.079
Maximum number of real-space cells 3x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.9671252E+04 (-0.5564743E+05)
number of electron 1336.0000000 magnetization
augmentation part 1336.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -395890.93633099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4809.86685479
PAW double counting = 79041.96602680 -78629.86738048
entropy T*S EENTRO = 0.06131304
eigenvalues EBANDS = -12308.55105578
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9671.25223582 eV
energy without entropy = 9671.19092278 energy(sigma->0) = 9671.23179814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2178
total energy-change (2. order) :-0.1052201E+05 (-0.1015391E+05)
number of electron 1336.0000000 magnetization
augmentation part 1336.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -395890.93633099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4809.86685479
PAW double counting = 79041.96602680 -78629.86738048
entropy T*S EENTRO = 0.03555508
eigenvalues EBANDS = -22830.53419371
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -850.75666007 eV
energy without entropy = -850.79221515 energy(sigma->0) = -850.76851176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1827
total energy-change (2. order) :-0.1457686E+04 (-0.1411392E+04)
number of electron 1336.0000000 magnetization
augmentation part 1336.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -395890.93633099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4809.86685479
PAW double counting = 79041.96602680 -78629.86738048
entropy T*S EENTRO = -0.09128739
eigenvalues EBANDS = -24288.09294547
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2308.44225430 eV
energy without entropy = -2308.35096692 energy(sigma->0) = -2308.41182518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1953
total energy-change (2. order) :-0.6462721E+02 (-0.6216175E+02)
number of electron 1336.0000000 magnetization
augmentation part 1336.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -395890.93633099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4809.86685479
PAW double counting = 79041.96602680 -78629.86738048
entropy T*S EENTRO = -0.11836006
eigenvalues EBANDS = -24352.69307955
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2373.06946105 eV
energy without entropy = -2372.95110099 energy(sigma->0) = -2373.03000770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2519782E+01 (-0.2406714E+01)
number of electron 1336.0000232 magnetization
augmentation part 189.8701959 magnetization
Broyden mixing:
rms(total) = 0.10101E+02 rms(broyden)= 0.10099E+02
rms(prec ) = 0.11334E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -395890.93633099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4809.86685479
PAW double counting = 79041.96602680 -78629.86738048
entropy T*S EENTRO = -0.16785092
eigenvalues EBANDS = -24355.16337072
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2375.58924308 eV
energy without entropy = -2375.42139216 energy(sigma->0) = -2375.53329277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2007
total energy-change (2. order) :-0.8412376E+03 (-0.1170658E+03)
number of electron 1336.0000084 magnetization
augmentation part 257.8498980 magnetization
Broyden mixing:
rms(total) = 0.20775E+02 rms(broyden)= 0.20771E+02
rms(prec ) = 0.27889E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1154
0.1154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -395563.78972995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4825.81859390
PAW double counting = 99676.37436788 -99433.15943267
entropy T*S EENTRO = 0.15944349
eigenvalues EBANDS = -25370.94284876
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3216.82679767 eV
energy without entropy = -3216.98624116 energy(sigma->0) = -3216.87994550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2196
total energy-change (2. order) : 0.9587599E+03 (-0.3030778E+02)
number of electron 1336.0000155 magnetization
augmentation part 221.8433391 magnetization
Broyden mixing:
rms(total) = 0.74727E+01 rms(broyden)= 0.74714E+01
rms(prec ) = 0.86358E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4502
0.6592 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -396918.83399407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4840.44850634
PAW double counting = 105994.17553943 -105711.12322910
entropy T*S EENTRO = -0.14937258
eigenvalues EBANDS = -23111.29711817
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2258.06685971 eV
energy without entropy = -2257.91748713 energy(sigma->0) = -2258.01706885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1773
total energy-change (2. order) :-0.9164141E+02 (-0.3210208E+02)
number of electron 1336.0000170 magnetization
augmentation part 211.7045793 magnetization
Broyden mixing:
rms(total) = 0.12954E+02 rms(broyden)= 0.12954E+02
rms(prec ) = 0.14346E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5052
1.0850 0.2516 0.1790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -397157.81293858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4867.68485594
PAW double counting = 117654.20133370 -117347.45850414
entropy T*S EENTRO = 0.08391587
eigenvalues EBANDS = -23015.11973668
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2349.70826544 eV
energy without entropy = -2349.79218132 energy(sigma->0) = -2349.73623740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1881
total energy-change (2. order) : 0.8200272E+02 (-0.1769419E+02)
number of electron 1336.0000161 magnetization
augmentation part 208.6675289 magnetization
Broyden mixing:
rms(total) = 0.84438E+01 rms(broyden)= 0.84434E+01
rms(prec ) = 0.96539E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5113
1.3481 0.2617 0.2178 0.2178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -398075.81383017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4884.79328024
PAW double counting = 128898.79712502 -128589.25695251
entropy T*S EENTRO = -0.18709784
eigenvalues EBANDS = -22034.75087580
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2267.70554262 eV
energy without entropy = -2267.51844478 energy(sigma->0) = -2267.64317667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1854
total energy-change (2. order) : 0.2322530E+02 (-0.1009711E+02)
number of electron 1336.0000149 magnetization
augmentation part 204.6866838 magnetization
Broyden mixing:
rms(total) = 0.64170E+01 rms(broyden)= 0.64166E+01
rms(prec ) = 0.82622E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5506
1.6259 0.3888 0.3888 0.1974 0.1520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -398291.51282437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4893.16434318
PAW double counting = 136176.29057212 -135871.07981333
entropy T*S EENTRO = 0.09965821
eigenvalues EBANDS = -21800.15498887
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2244.48024463 eV
energy without entropy = -2244.57990284 energy(sigma->0) = -2244.51346403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1899
total energy-change (2. order) : 0.4540774E+02 (-0.8399928E+01)
number of electron 1336.0000171 magnetization
augmentation part 202.6990445 magnetization
Broyden mixing:
rms(total) = 0.43389E+01 rms(broyden)= 0.43383E+01
rms(prec ) = 0.49450E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5319
1.7787 0.4198 0.4198 0.2179 0.2179 0.1373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -398827.53824043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4897.26613740
PAW double counting = 142315.82627304 -142020.85101215
entropy T*S EENTRO = 0.04443433
eigenvalues EBANDS = -21212.53291006
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2199.07250942 eV
energy without entropy = -2199.11694376 energy(sigma->0) = -2199.08732087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1827
total energy-change (2. order) : 0.1712329E+02 (-0.3335425E+01)
number of electron 1336.0000165 magnetization
augmentation part 202.0855290 magnetization
Broyden mixing:
rms(total) = 0.26894E+01 rms(broyden)= 0.26889E+01
rms(prec ) = 0.30396E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5449
1.9052 0.5414 0.5414 0.2565 0.2565 0.1744 0.1387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -398897.27567697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4898.30945174
PAW double counting = 145159.78429506 -144872.80901739
entropy T*S EENTRO = 0.05897660
eigenvalues EBANDS = -21118.73006063
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2181.94922316 eV
energy without entropy = -2182.00819976 energy(sigma->0) = -2181.96888203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1827
total energy-change (2. order) : 0.6121402E+00 (-0.1576589E+01)
number of electron 1336.0000166 magnetization
augmentation part 203.0365223 magnetization
Broyden mixing:
rms(total) = 0.26893E+01 rms(broyden)= 0.26890E+01
rms(prec ) = 0.30709E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5382
1.9572 0.6593 0.6593 0.2741 0.2741 0.1395 0.1711 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -398922.91490359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4898.29191080
PAW double counting = 147480.90042568 -147204.66424833
entropy T*S EENTRO = 0.21130909
eigenvalues EBANDS = -21081.87438505
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2181.33708294 eV
energy without entropy = -2181.54839203 energy(sigma->0) = -2181.40751930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1845
total energy-change (2. order) : 0.4886826E+01 (-0.8626856E+00)
number of electron 1336.0000178 magnetization
augmentation part 203.5942399 magnetization
Broyden mixing:
rms(total) = 0.18252E+01 rms(broyden)= 0.18250E+01
rms(prec ) = 0.20052E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5564
1.8818 0.8672 0.8672 0.3453 0.3453 0.2063 0.2063 0.1377 0.1503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -398939.66317451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4897.91393070
PAW double counting = 149085.84647237 -148818.88221776
entropy T*S EENTRO = 0.16902545
eigenvalues EBANDS = -21050.54710182
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2176.45025713 eV
energy without entropy = -2176.61928257 energy(sigma->0) = -2176.50659894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1809
total energy-change (2. order) : 0.2401770E+00 (-0.6466517E+00)
number of electron 1336.0000172 magnetization
augmentation part 204.2136142 magnetization
Broyden mixing:
rms(total) = 0.15943E+01 rms(broyden)= 0.15941E+01
rms(prec ) = 0.18097E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5665
1.3912 1.3912 1.1028 0.4136 0.4136 0.2401 0.2401 0.1845 0.1389 0.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -398968.34816894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4896.74102548
PAW double counting = 149836.31545388 -149577.64998097
entropy T*S EENTRO = 0.11054063
eigenvalues EBANDS = -21012.09175860
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2176.21008009 eV
energy without entropy = -2176.32062072 energy(sigma->0) = -2176.24692697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1845
total energy-change (2. order) :-0.3179487E+00 (-0.4167990E+00)
number of electron 1336.0000178 magnetization
augmentation part 204.8306768 magnetization
Broyden mixing:
rms(total) = 0.15612E+01 rms(broyden)= 0.15610E+01
rms(prec ) = 0.18186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5953
1.7659 1.7659 0.7045 0.7045 0.3487 0.3487 0.2453 0.1910 0.1910 0.1416
0.1416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -399029.93667955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4896.07444722
PAW double counting = 150343.35340750 -150091.25398229
entropy T*S EENTRO = 0.15936491
eigenvalues EBANDS = -20943.63739505
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2176.52802882 eV
energy without entropy = -2176.68739373 energy(sigma->0) = -2176.58115045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1836
total energy-change (2. order) : 0.2649817E+00 (-0.3624137E+00)
number of electron 1336.0000174 magnetization
augmentation part 205.4841329 magnetization
Broyden mixing:
rms(total) = 0.15621E+01 rms(broyden)= 0.15619E+01
rms(prec ) = 0.18182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6006
1.8180 1.8180 0.8402 0.8402 0.3951 0.3951 0.2570 0.2057 0.2057 0.1381
0.1473 0.1473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -399083.64026702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4897.00198477
PAW double counting = 151387.65305381 -151140.20838491
entropy T*S EENTRO = 0.20021013
eigenvalues EBANDS = -20885.98245236
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2176.26304715 eV
energy without entropy = -2176.46325728 energy(sigma->0) = -2176.32978386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1818
total energy-change (2. order) : 0.1949889E+01 (-0.2489077E+00)
number of electron 1336.0000180 magnetization
augmentation part 206.0601753 magnetization
Broyden mixing:
rms(total) = 0.95953E+00 rms(broyden)= 0.95935E+00
rms(prec ) = 0.10989E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6024
1.9525 1.9525 0.8824 0.8824 0.4495 0.3391 0.3286 0.2134 0.2134 0.1916
0.1494 0.1379 0.1379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -399123.73034358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4898.67997398
PAW double counting = 152433.09722422 -152187.72262723
entropy T*S EENTRO = 0.15094693
eigenvalues EBANDS = -20843.50114134
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2174.31315859 eV
energy without entropy = -2174.46410552 energy(sigma->0) = -2174.36347423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1827
total energy-change (2. order) : 0.4975518E+00 (-0.1180545E+00)
number of electron 1336.0000179 magnetization
augmentation part 206.3054377 magnetization
Broyden mixing:
rms(total) = 0.74970E+00 rms(broyden)= 0.74960E+00
rms(prec ) = 0.84822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6119
2.1306 2.1306 0.9327 0.9327 0.4866 0.3627 0.3627 0.2245 0.2245 0.2006
0.1645 0.1451 0.1405 0.1286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -399159.40835119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4899.52845089
PAW double counting = 152730.65689358 -152485.34676476
entropy T*S EENTRO = 0.13220364
eigenvalues EBANDS = -20808.09084741
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2173.81560681 eV
energy without entropy = -2173.94781044 energy(sigma->0) = -2173.85967469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2061
total energy-change (2. order) : 0.3039459E+00 (-0.5697650E-01)
number of electron 1336.0000175 magnetization
augmentation part 206.4191131 magnetization
Broyden mixing:
rms(total) = 0.60085E+00 rms(broyden)= 0.60078E+00
rms(prec ) = 0.65868E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6187
2.2995 2.2995 0.9872 0.9872 0.4550 0.4550 0.2981 0.2981 0.2304 0.2076
0.2076 0.1524 0.1403 0.1403 0.1222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -399197.86610065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4900.33233838
PAW double counting = 152810.18128661 -152564.10384104
entropy T*S EENTRO = 0.13774209
eigenvalues EBANDS = -20770.90589473
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2173.51166090 eV
energy without entropy = -2173.64940299 energy(sigma->0) = -2173.55757493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1664061E+00 (-0.3118303E-01)
number of electron 1336.0000175 magnetization
augmentation part 206.3996849 magnetization
Broyden mixing:
rms(total) = 0.50318E+00 rms(broyden)= 0.50314E+00
rms(prec ) = 0.54488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6265
2.3782 2.3782 1.0400 1.0400 0.5143 0.5143 0.3773 0.3773 0.2552 0.2115
0.2115 0.1827 0.1469 0.1399 0.1399 0.1170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -399239.30455923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4901.07236705
PAW double counting = 152852.57397347 -152605.58136548
entropy T*S EENTRO = 0.15199013
eigenvalues EBANDS = -20730.97046918
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2173.34525479 eV
energy without entropy = -2173.49724492 energy(sigma->0) = -2173.39591817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1818
total energy-change (2. order) : 0.3317242E-01 (-0.2859683E-01)
number of electron 1336.0000173 magnetization
augmentation part 206.3443728 magnetization
Broyden mixing:
rms(total) = 0.45744E+00 rms(broyden)= 0.45740E+00
rms(prec ) = 0.50256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6277
2.3784 2.3784 1.1215 1.1215 0.6413 0.6413 0.3866 0.3866 0.2864 0.2166
0.2166 0.1929 0.1658 0.1423 0.1423 0.1371 0.1157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -399279.37795880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4901.61741609
PAW double counting = 152935.63346951 -152688.03788684
entropy T*S EENTRO = 0.15932154
eigenvalues EBANDS = -20692.01925231
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2173.31208238 eV
energy without entropy = -2173.47140392 energy(sigma->0) = -2173.36518956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1881
total energy-change (2. order) : 0.1066139E+00 (-0.1411566E-01)
number of electron 1336.0000176 magnetization
augmentation part 206.2741628 magnetization
Broyden mixing:
rms(total) = 0.32611E+00 rms(broyden)= 0.32608E+00
rms(prec ) = 0.36151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6360
2.4268 2.4268 1.2308 1.2308 0.7045 0.7045 0.4726 0.3472 0.3472 0.2315
0.2315 0.1992 0.1992 0.1571 0.1479 0.1379 0.1379 0.1152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -399311.01376732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4902.04349958
PAW double counting = 152975.44931405 -152727.18570697
entropy T*S EENTRO = 0.15338278
eigenvalues EBANDS = -20661.36499907
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2173.20546851 eV
energy without entropy = -2173.35885129 energy(sigma->0) = -2173.25659610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2043
total energy-change (2. order) : 0.5591234E-01 (-0.6602678E-02)
number of electron 1336.0000175 magnetization
augmentation part 206.2039668 magnetization
Broyden mixing:
rms(total) = 0.27538E+00 rms(broyden)= 0.27537E+00
rms(prec ) = 0.30843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6372
2.4830 2.4830 1.3136 1.3136 0.7435 0.7435 0.5186 0.3502 0.3502 0.2550
0.2550 0.2090 0.2090 0.1861 0.1578 0.1417 0.1417 0.1370 0.1153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -399342.59610911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4902.41086914
PAW double counting = 152919.03784281 -152669.91336713
entropy T*S EENTRO = 0.16524155
eigenvalues EBANDS = -20630.96684187
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2173.14955616 eV
energy without entropy = -2173.31479771 energy(sigma->0) = -2173.20463668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1953
total energy-change (2. order) : 0.4506170E-01 (-0.4249781E-02)
number of electron 1336.0000174 magnetization
augmentation part 206.1709675 magnetization
Broyden mixing:
rms(total) = 0.22913E+00 rms(broyden)= 0.22912E+00
rms(prec ) = 0.25676E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6314
2.5106 2.5106 1.3707 1.3707 0.7640 0.7640 0.4906 0.3577 0.3577 0.3519
0.2859 0.2167 0.2167 0.1844 0.1844 0.1531 0.1473 0.1380 0.1380 0.1152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -399370.66186148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4902.74124953
PAW double counting = 152845.18586909 -152595.27323756
entropy T*S EENTRO = 0.16406988
eigenvalues EBANDS = -20603.97339237
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2173.10449446 eV
energy without entropy = -2173.26856435 energy(sigma->0) = -2173.15918442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1845
total energy-change (2. order) : 0.1834816E-01 (-0.4306896E-02)
number of electron 1336.0000174 magnetization
augmentation part 206.1544577 magnetization
Broyden mixing:
rms(total) = 0.20120E+00 rms(broyden)= 0.20119E+00
rms(prec ) = 0.22413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6468
2.5479 2.5479 1.4953 1.4953 0.8433 0.8433 0.5425 0.5425 0.3831 0.3831
0.2836 0.2232 0.2232 0.1965 0.1965 0.1153 0.1574 0.1483 0.1393 0.1393
0.1359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -399388.86137409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4902.94346898
PAW double counting = 152799.53995593 -152549.18043030
entropy T*S EENTRO = 0.16818292
eigenvalues EBANDS = -20586.40875818
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2173.08614630 eV
energy without entropy = -2173.25432922 energy(sigma->0) = -2173.14220727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2241
total energy-change (2. order) : 0.1793955E-01 (-0.2644915E-02)
number of electron 1336.0000174 magnetization
augmentation part 206.1393017 magnetization
Broyden mixing:
rms(total) = 0.16230E+00 rms(broyden)= 0.16229E+00
rms(prec ) = 0.18129E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6584
2.6415 2.6415 1.6028 1.6028 0.9451 0.9451 0.5963 0.5963 0.3772 0.3772
0.2979 0.2283 0.2283 0.1994 0.1994 0.1793 0.1574 0.1152 0.1421 0.1421
0.1351 0.1351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -399418.43151489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.25054061
PAW double counting = 152702.85400536 -152451.80264090
entropy T*S EENTRO = 0.17558490
eigenvalues EBANDS = -20557.82699029
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2173.06820675 eV
energy without entropy = -2173.24379166 energy(sigma->0) = -2173.12673505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2151
total energy-change (2. order) : 0.1990783E-01 (-0.2258867E-02)
number of electron 1336.0000173 magnetization
augmentation part 206.1236622 magnetization
Broyden mixing:
rms(total) = 0.95288E-01 rms(broyden)= 0.95279E-01
rms(prec ) = 0.10817E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6651
2.7266 2.7266 1.6560 1.6560 0.9847 0.9847 0.6144 0.6144 0.4693 0.3499
0.3499 0.2691 0.2691 0.2142 0.2142 0.1908 0.1834 0.1562 0.1153 0.1455
0.1384 0.1384 0.1308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -399455.82475869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.64515752
PAW double counting = 152585.78018086 -152333.90885447
entropy T*S EENTRO = 0.18051875
eigenvalues EBANDS = -20521.63335134
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2173.04829892 eV
energy without entropy = -2173.22881767 energy(sigma->0) = -2173.10847184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1881
total energy-change (2. order) :-0.2936633E-03 (-0.2266346E-02)
number of electron 1336.0000173 magnetization
augmentation part 206.1046559 magnetization
Broyden mixing:
rms(total) = 0.75715E-01 rms(broyden)= 0.75705E-01
rms(prec ) = 0.86130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7149
3.4874 2.7375 1.7318 1.7318 1.1380 1.1380 0.7573 0.6698 0.6698 0.3676
0.3676 0.2869 0.2521 0.2169 0.2169 0.1971 0.1971 0.1714 0.1562 0.1153
0.1446 0.1385 0.1385 0.1308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -399481.80248035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.92609673
PAW double counting = 152535.41055195 -152283.08411764
entropy T*S EENTRO = 0.18554450
eigenvalues EBANDS = -20496.39699623
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2173.04859258 eV
energy without entropy = -2173.23413709 energy(sigma->0) = -2173.11044075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2466
total energy-change (2. order) :-0.8705167E-02 (-0.1773425E-02)
number of electron 1336.0000173 magnetization
augmentation part 206.0987224 magnetization
Broyden mixing:
rms(total) = 0.33382E-01 rms(broyden)= 0.33361E-01
rms(prec ) = 0.38960E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7108
3.8345 2.6416 1.7399 1.7399 1.1623 1.1623 0.7910 0.6714 0.6714 0.3678
0.3678 0.2898 0.2898 0.2266 0.2266 0.2046 0.2046 0.1851 0.1704 0.1561
0.1153 0.1449 0.1385 0.1385 0.1306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -399530.39256485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4904.42629860
PAW double counting = 152444.41101477 -152191.35098388
entropy T*S EENTRO = 0.19515453
eigenvalues EBANDS = -20449.05902536
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2173.05729775 eV
energy without entropy = -2173.25245228 energy(sigma->0) = -2173.12234926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1710
total energy-change (2. order) :-0.5926330E-02 (-0.2024248E-02)
number of electron 1336.0000172 magnetization
augmentation part 206.0855626 magnetization
Broyden mixing:
rms(total) = 0.22807E-01 rms(broyden)= 0.22792E-01
rms(prec ) = 0.26688E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7415
4.3805 2.8440 1.7381 1.7381 1.1765 1.1765 0.8262 0.8262 0.6481 0.6481
0.3688 0.3688 0.2908 0.2425 0.2163 0.2163 0.2088 0.1974 0.1806 0.1153
0.1621 0.1556 0.1448 0.1385 0.1385 0.1306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -399541.16885182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4904.52662713
PAW double counting = 152430.94978210 -152177.78309682
entropy T*S EENTRO = 0.19642567
eigenvalues EBANDS = -20438.49691879
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2173.06322408 eV
energy without entropy = -2173.25964975 energy(sigma->0) = -2173.12869930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2205
total energy-change (2. order) :-0.1217789E-01 (-0.2049962E-03)
number of electron 1336.0000172 magnetization
augmentation part 206.0937198 magnetization
Broyden mixing:
rms(total) = 0.25497E-01 rms(broyden)= 0.25494E-01
rms(prec ) = 0.29051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7406
4.6085 2.9118 1.7626 1.7626 1.1696 1.1696 0.8905 0.8905 0.6423 0.6423
0.3688 0.3688 0.2807 0.2807 0.2341 0.2341 0.2096 0.2096 0.1927 0.1782
0.1153 0.1637 0.1563 0.1447 0.1385 0.1385 0.1306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -399558.28242833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4904.61997657
PAW double counting = 152375.53487139 -152122.24788150
entropy T*S EENTRO = 0.19982053
eigenvalues EBANDS = -20421.61256907
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2173.07540197 eV
energy without entropy = -2173.27522250 energy(sigma->0) = -2173.14200881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.4923216E-02 (-0.1885038E-03)
number of electron 1336.0000172 magnetization
augmentation part 206.0936875 magnetization
Broyden mixing:
rms(total) = 0.23412E-01 rms(broyden)= 0.23410E-01
rms(prec ) = 0.26650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7603
5.0200 2.8984 1.7884 1.7884 1.1633 1.1633 0.9811 0.9811 0.7641 0.6342
0.6342 0.3692 0.3692 0.2927 0.2357 0.2357 0.2127 0.2127 0.1935 0.1935
0.1749 0.1153 0.1594 0.1555 0.1448 0.1385 0.1385 0.1306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -399564.39103764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4904.63903446
PAW double counting = 152357.88711808 -152104.59680569
entropy T*S EENTRO = 0.20105439
eigenvalues EBANDS = -20415.53249723
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2173.08032519 eV
energy without entropy = -2173.28137957 energy(sigma->0) = -2173.14734332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1737
total energy-change (2. order) :-0.7478324E-02 (-0.8079907E-04)
number of electron 1336.0000172 magnetization
augmentation part 206.0970490 magnetization
Broyden mixing:
rms(total) = 0.25184E-01 rms(broyden)= 0.25183E-01
rms(prec ) = 0.28052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7847
5.5474 2.8069 1.8715 1.8715 1.2898 1.2125 1.2125 0.9572 0.9572 0.6434
0.6434 0.3690 0.3690 0.2991 0.2781 0.2493 0.2178 0.2178 0.2026 0.2026
0.1829 0.1153 0.1729 0.1589 0.1558 0.1447 0.1385 0.1385 0.1306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -399573.93209667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4904.66451174
PAW double counting = 152338.74094727 -152085.47627309
entropy T*S EENTRO = 0.20132399
eigenvalues EBANDS = -20405.99902520
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2173.08780351 eV
energy without entropy = -2173.28912750 energy(sigma->0) = -2173.15491151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1755
total energy-change (2. order) :-0.6404284E-02 (-0.6431991E-04)
number of electron 1336.0000172 magnetization
augmentation part 206.0979370 magnetization
Broyden mixing:
rms(total) = 0.22640E-01 rms(broyden)= 0.22640E-01
rms(prec ) = 0.24921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7876
5.7587 2.7480 1.8948 1.8948 1.6585 1.2120 1.2120 0.9230 0.9230 0.6401
0.6401 0.4305 0.3671 0.3671 0.2889 0.2627 0.2285 0.2285 0.2100 0.2100
0.1931 0.1846 0.1153 0.1306 0.1385 0.1385 0.1448 0.1700 0.1557 0.1588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -399582.91517981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4904.68276335
PAW double counting = 152327.00609522 -152073.79245047
entropy T*S EENTRO = 0.20198664
eigenvalues EBANDS = -20396.99023116
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2173.09420780 eV
energy without entropy = -2173.29619443 energy(sigma->0) = -2173.16153667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1557
total energy-change (2. order) :-0.2757664E-02 (-0.2865620E-04)
number of electron 1336.0000172 magnetization
augmentation part 206.0977243 magnetization
Broyden mixing:
rms(total) = 0.20478E-01 rms(broyden)= 0.20477E-01
rms(prec ) = 0.22478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8056
5.7894 2.6538 2.3763 1.9095 1.9095 1.2184 1.2184 0.9628 0.9628 0.7304
0.6524 0.6524 0.3686 0.3686 0.2946 0.2946 0.2331 0.2325 0.2126 0.2126
0.1950 0.1950 0.1153 0.1306 0.1385 0.1385 0.1447 0.1790 0.1695 0.1557
0.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -399586.25796359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4904.68332090
PAW double counting = 152326.32910606 -152073.15330524
entropy T*S EENTRO = 0.20137754
eigenvalues EBANDS = -20393.61230957
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2173.09696546 eV
energy without entropy = -2173.29834299 energy(sigma->0) = -2173.16409130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1881
total energy-change (2. order) :-0.3761410E-02 (-0.1900682E-04)
number of electron 1336.0000172 magnetization
augmentation part 206.0970419 magnetization
Broyden mixing:
rms(total) = 0.13708E-01 rms(broyden)= 0.13707E-01
rms(prec ) = 0.15249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7961
5.8016 2.7143 2.4121 1.9211 1.9211 1.2230 1.2230 0.9764 0.9764 0.7189
0.6559 0.6559 0.3694 0.3694 0.3333 0.3065 0.2780 0.2518 0.2187 0.2187
0.2044 0.2044 0.1153 0.1874 0.1823 0.1306 0.1385 0.1385 0.1447 0.1688
0.1556 0.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -399588.86121098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4904.65874743
PAW double counting = 152333.25013903 -152080.17400062
entropy T*S EENTRO = 0.20072872
eigenvalues EBANDS = -20390.88793888
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2173.10072687 eV
energy without entropy = -2173.30145558 energy(sigma->0) = -2173.16763644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1710
total energy-change (2. order) :-0.1222757E-02 (-0.2437612E-04)
number of electron 1336.0000172 magnetization
augmentation part 206.0972670 magnetization
Broyden mixing:
rms(total) = 0.11796E-01 rms(broyden)= 0.11795E-01
rms(prec ) = 0.13172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8287
5.9426 3.0494 2.2528 2.1215 2.1215 1.2786 1.2786 1.1173 1.1173 0.8204
0.8204 0.6482 0.6482 0.3688 0.3688 0.3011 0.2898 0.2443 0.2174 0.2174
0.2086 0.2086 0.1153 0.1306 0.1385 0.1385 0.1447 0.1918 0.1864 0.1765
0.1556 0.1584 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -399589.85894990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4904.65090835
PAW double counting = 152334.31336941 -152081.26653433
entropy T*S EENTRO = 0.20050106
eigenvalues EBANDS = -20389.85405266
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2173.10194963 eV
energy without entropy = -2173.30245069 energy(sigma->0) = -2173.16878331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1548
total energy-change (2. order) :-0.3061061E-02 (-0.1461720E-04)
number of electron 1336.0000172 magnetization
augmentation part 206.0929553 magnetization
Broyden mixing:
rms(total) = 0.72711E-02 rms(broyden)= 0.72706E-02
rms(prec ) = 0.81312E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8306
5.9839 3.2423 2.2613 2.2613 2.2197 1.2634 1.2634 1.1786 1.1786 0.8360
0.8360 0.6472 0.6472 0.3687 0.3687 0.3012 0.2953 0.2953 0.2378 0.2256
0.2131 0.2131 0.1153 0.2000 0.1953 0.1306 0.1385 0.1385 0.1447 0.1812
0.1557 0.1585 0.1744 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -399593.60572136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4904.64155440
PAW double counting = 152334.97180036 -152081.98078107
entropy T*S EENTRO = 0.19934608
eigenvalues EBANDS = -20386.04401754
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2173.10501069 eV
energy without entropy = -2173.30435677 energy(sigma->0) = -2173.17145938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1494
total energy-change (2. order) :-0.9679267E-03 (-0.1245010E-04)
number of electron 1336.0000172 magnetization
augmentation part 206.0926260 magnetization
Broyden mixing:
rms(total) = 0.48519E-02 rms(broyden)= 0.48514E-02
rms(prec ) = 0.54920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8653
6.0265 4.0634 2.4140 2.3453 2.3453 1.3184 1.3184 1.1812 1.1812 0.8782
0.8782 0.7062 0.6469 0.6469 0.3687 0.3687 0.3017 0.2903 0.2422 0.2198
0.2198 0.2137 0.2137 0.1153 0.2011 0.1924 0.1306 0.1385 0.1385 0.1447
0.1817 0.1556 0.1584 0.1727 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -399594.77306218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4904.63687515
PAW double counting = 152336.63448129 -152083.67124545
entropy T*S EENTRO = 0.19901690
eigenvalues EBANDS = -20384.84485277
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2173.10597861 eV
energy without entropy = -2173.30499552 energy(sigma->0) = -2173.17231758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1395
total energy-change (2. order) :-0.1261926E-02 (-0.6893695E-05)
number of electron 1336.0000172 magnetization
augmentation part 206.0917359 magnetization
Broyden mixing:
rms(total) = 0.31486E-02 rms(broyden)= 0.31481E-02
rms(prec ) = 0.35759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8843
6.3887 4.6374 2.6348 2.2679 2.2679 1.3927 1.3927 1.1763 1.1763 0.9286
0.9286 0.7489 0.6488 0.6488 0.3687 0.3687 0.3038 0.2863 0.2863 0.2418
0.2233 0.2140 0.2140 0.1153 0.2007 0.2007 0.1306 0.1385 0.1385 0.1447
0.1872 0.1815 0.1557 0.1585 0.1716 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -399596.44322508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4904.62949541
PAW double counting = 152341.12686053 -152088.21324610
entropy T*S EENTRO = 0.19854745
eigenvalues EBANDS = -20383.11848118
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2173.10724054 eV
energy without entropy = -2173.30578799 energy(sigma->0) = -2173.17342302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1548
total energy-change (2. order) :-0.4841127E-03 (-0.8327322E-05)
number of electron 1336.0000172 magnetization
augmentation part 206.0926496 magnetization
Broyden mixing:
rms(total) = 0.14793E-02 rms(broyden)= 0.14785E-02
rms(prec ) = 0.17345E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8854
6.5202 4.9670 2.5967 2.1964 2.1964 1.4445 1.4445 1.1835 1.1835 0.9421
0.9421 0.7468 0.6499 0.6499 0.5435 0.3688 0.3688 0.3012 0.2921 0.2457
0.2457 0.1153 0.2160 0.2160 0.2090 0.2090 0.1306 0.1385 0.1385 0.1447
0.1914 0.1907 0.1801 0.1556 0.1584 0.1667 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -399597.42726822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4904.62804739
PAW double counting = 152342.42942989 -152089.53664963
entropy T*S EENTRO = 0.19822299
eigenvalues EBANDS = -20382.11231552
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2173.10772465 eV
energy without entropy = -2173.30594764 energy(sigma->0) = -2173.17379898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1179
total energy-change (2. order) :-0.2410632E-03 (-0.1796768E-05)
number of electron 1336.0000172 magnetization
augmentation part 206.0935712 magnetization
Broyden mixing:
rms(total) = 0.14612E-02 rms(broyden)= 0.14609E-02
rms(prec ) = 0.16517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8952
6.8044 5.0579 2.4387 2.4387 1.8656 1.8656 1.3026 1.2080 1.2080 1.0323
0.9614 0.9614 0.7590 0.6496 0.6496 0.3688 0.3688 0.3033 0.2933 0.2866
0.2433 0.2222 0.2222 0.2129 0.2129 0.1153 0.2002 0.1959 0.1306 0.1385
0.1385 0.1447 0.1843 0.1797 0.1557 0.1584 0.1705 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -399597.70824760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4904.62455760
PAW double counting = 152342.93999826 -152090.06073998
entropy T*S EENTRO = 0.19824037
eigenvalues EBANDS = -20381.81458281
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2173.10796572 eV
energy without entropy = -2173.30620609 energy(sigma->0) = -2173.17404584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1107
total energy-change (2. order) :-0.2507139E-03 (-0.1207365E-05)
number of electron 1336.0000172 magnetization
augmentation part 206.0948136 magnetization
Broyden mixing:
rms(total) = 0.12251E-02 rms(broyden)= 0.12249E-02
rms(prec ) = 0.13615E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9045
7.0728 5.1240 2.4979 2.4979 1.9838 1.9838 1.2074 1.2074 1.2105 1.2105
0.9439 0.9439 0.6517 0.6517 0.6814 0.6088 0.3688 0.3688 0.3027 0.2906
0.2811 0.2419 0.1153 0.2235 0.2148 0.2148 0.2086 0.2055 0.1306 0.1385
0.1385 0.1447 0.1931 0.1850 0.1796 0.1557 0.1584 0.1703 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -399598.08405458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4904.62271625
PAW double counting = 152342.99783428 -152090.12779756
entropy T*S EENTRO = 0.19820783
eigenvalues EBANDS = -20381.42793108
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2173.10821643 eV
energy without entropy = -2173.30642426 energy(sigma->0) = -2173.17428571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1053
total energy-change (2. order) :-0.1638181E-03 (-0.7828591E-06)
number of electron 1336.0000172 magnetization
augmentation part 206.0948008 magnetization
Broyden mixing:
rms(total) = 0.14776E-02 rms(broyden)= 0.14775E-02
rms(prec ) = 0.16531E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9307
7.6363 5.0798 2.9519 2.4311 2.1046 2.1046 1.3018 1.3018 1.2009 1.2009
0.9945 0.9945 0.8127 0.8127 0.6494 0.6494 0.3688 0.3688 0.3037 0.2908
0.2901 0.2418 0.1153 0.2285 0.2148 0.2148 0.2135 0.2055 0.1306 0.1385
0.1385 0.1447 0.1940 0.1889 0.1557 0.1584 0.1806 0.1767 0.1700 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -399598.38523696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4904.62405753
PAW double counting = 152343.91929188 -152091.04976185
entropy T*S EENTRO = 0.19821600
eigenvalues EBANDS = -20381.12775530
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2173.10838025 eV
energy without entropy = -2173.30659625 energy(sigma->0) = -2173.17445225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1098
total energy-change (2. order) :-0.2040408E-03 (-0.8064407E-06)
number of electron 1336.0000172 magnetization
augmentation part 206.0945974 magnetization
Broyden mixing:
rms(total) = 0.89863E-03 rms(broyden)= 0.89852E-03
rms(prec ) = 0.10117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9233
7.7868 5.1073 3.0296 2.4035 2.0979 2.0979 1.3200 1.3200 1.2015 1.2015
1.0001 1.0001 0.8106 0.8106 0.6491 0.6491 0.3687 0.3687 0.3771 0.3033
0.2936 0.2886 0.2431 0.2209 0.2209 0.2138 0.2138 0.1153 0.2031 0.1306
0.1385 0.1385 0.1447 0.1943 0.1557 0.1584 0.1862 0.1807 0.1666 0.1700
0.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -399598.85143462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4904.62771014
PAW double counting = 152345.32148512 -152092.44758822
entropy T*S EENTRO = 0.19816676
eigenvalues EBANDS = -20380.66973191
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2173.10858429 eV
energy without entropy = -2173.30675105 energy(sigma->0) = -2173.17463988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 990
total energy-change (2. order) :-0.4627115E-04 (-0.2208865E-06)
number of electron 1336.0000172 magnetization
augmentation part 206.0945302 magnetization
Broyden mixing:
rms(total) = 0.84914E-03 rms(broyden)= 0.84910E-03
rms(prec ) = 0.95595E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9306
7.9634 5.1940 3.0367 2.3881 2.0884 2.0884 1.3999 1.3999 1.2012 1.2012
1.0331 1.0331 0.8888 0.8888 0.7767 0.6491 0.6491 0.3688 0.3688 0.3037
0.2933 0.2899 0.2430 0.1153 0.2252 0.2231 0.2142 0.2142 0.1306 0.1385
0.1385 0.1447 0.2061 0.2061 0.1940 0.1860 0.1800 0.1557 0.1584 0.1713
0.1686 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -399598.94292359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4904.62817007
PAW double counting = 152345.62605144 -152092.75080810
entropy T*S EENTRO = 0.19816567
eigenvalues EBANDS = -20380.58009449
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2173.10863056 eV
energy without entropy = -2173.30679623 energy(sigma->0) = -2173.17468578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1017
total energy-change (2. order) :-0.8344429E-04 (-0.2299727E-06)
number of electron 1336.0000172 magnetization
augmentation part 206.0944691 magnetization
Broyden mixing:
rms(total) = 0.78278E-03 rms(broyden)= 0.78276E-03
rms(prec ) = 0.86556E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9289
8.0371 5.2138 3.0392 2.3567 2.1378 2.1378 1.4766 1.4766 1.2092 1.2092
1.0655 1.0655 0.8951 0.8951 0.7560 0.6493 0.6493 0.4727 0.3688 0.3688
0.3045 0.2917 0.2908 0.2420 0.1153 0.2316 0.2144 0.2144 0.2161 0.1306
0.1385 0.1385 0.1447 0.2087 0.2016 0.1937 0.1557 0.1584 0.1850 0.1800
0.1714 0.1666 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -399599.05225485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4904.62800192
PAW double counting = 152346.09342594 -152093.21597563
entropy T*S EENTRO = 0.19815662
eigenvalues EBANDS = -20380.47287644
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2173.10871400 eV
energy without entropy = -2173.30687062 energy(sigma->0) = -2173.17476621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 963
total energy-change (2. order) :-0.5170680E-04 (-0.1424327E-06)
number of electron 1336.0000172 magnetization
augmentation part 206.0945349 magnetization
Broyden mixing:
rms(total) = 0.73072E-03 rms(broyden)= 0.73070E-03
rms(prec ) = 0.80638E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9634
8.2800 4.9632 3.7413 2.5563 2.5563 1.8415 1.8415 1.7287 1.2177 1.2177
1.1343 1.1343 0.9221 0.9221 0.8135 0.8135 0.6495 0.6495 0.3688 0.3688
0.3040 0.2928 0.2902 0.2424 0.1153 0.2311 0.2207 0.2145 0.2145 0.1306
0.1385 0.1385 0.1447 0.2088 0.2069 0.1945 0.1945 0.1557 0.1584 0.1850
0.1799 0.1711 0.1664 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -399599.11568382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4904.62816356
PAW double counting = 152346.22236557 -152093.34221647
entropy T*S EENTRO = 0.19818698
eigenvalues EBANDS = -20380.41238997
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2173.10876571 eV
energy without entropy = -2173.30695269 energy(sigma->0) = -2173.17482804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) :-0.9806639E-04 (-0.4389902E-06)
number of electron 1336.0000172 magnetization
augmentation part 206.0945717 magnetization
Broyden mixing:
rms(total) = 0.26751E-03 rms(broyden)= 0.26742E-03
rms(prec ) = 0.30477E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9014
8.2076 3.6601 2.6397 2.6397 2.3047 1.7465 1.7465 1.1760 1.1760 1.0102
1.0102 1.1571 0.9024 0.9024 0.7267 0.3596 0.3047 0.2814 0.2895 0.2924
0.1152 0.1263 0.1308 0.2342 0.1372 0.2264 0.2206 0.2168 0.2045 0.2014
0.1449 0.1930 0.1876 0.1819 0.1816 0.1552 0.1585 0.1710 0.1658 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -399599.29276308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4904.62965974
PAW double counting = 152346.16149040 -152093.27140955
entropy T*S EENTRO = 0.19823260
eigenvalues EBANDS = -20380.24688233
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2173.10886378 eV
energy without entropy = -2173.30709638 energy(sigma->0) = -2173.17494131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 981
total energy-change (2. order) :-0.1023122E-04 (-0.1555072E-06)
number of electron 1336.0000172 magnetization
augmentation part 206.0944489 magnetization
Broyden mixing:
rms(total) = 0.21585E-03 rms(broyden)= 0.21576E-03
rms(prec ) = 0.24930E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9105
8.3230 4.0155 2.6886 2.6886 2.2035 1.7445 1.7445 1.4213 1.0927 1.0927
1.0000 1.0000 1.0141 0.8674 0.8674 0.6916 0.3041 0.2814 0.2898 0.2920
0.1152 0.1260 0.1308 0.1372 0.2323 0.2286 0.2196 0.2196 0.1449 0.2049
0.2025 0.1978 0.1929 0.1855 0.1807 0.1552 0.1585 0.1733 0.1658 0.1693
0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -399599.33068485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4904.63039695
PAW double counting = 152346.07765741 -152093.18524980
entropy T*S EENTRO = 0.19826100
eigenvalues EBANDS = -20380.21206316
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2173.10887401 eV
energy without entropy = -2173.30713501 energy(sigma->0) = -2173.17496101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 981
total energy-change (2. order) :-0.2214644E-04 (-0.8479225E-07)
number of electron 1336.0000172 magnetization
augmentation part 206.0944266 magnetization
Broyden mixing:
rms(total) = 0.14273E-03 rms(broyden)= 0.14268E-03
rms(prec ) = 0.16653E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9084
8.3915 4.1585 2.6936 2.6936 2.1888 1.7232 1.7232 1.5784 1.1413 1.1413
0.9998 0.9998 0.9806 0.9109 0.9109 0.6950 0.3546 0.3045 0.2897 0.2923
0.2820 0.1152 0.1258 0.1308 0.1372 0.2350 0.2264 0.2204 0.2204 0.1450
0.2049 0.2020 0.1929 0.1937 0.1846 0.1809 0.1553 0.1586 0.1712 0.1679
0.1668 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -399599.34419463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4904.63019487
PAW double counting = 152346.12862292 -152093.23575550
entropy T*S EENTRO = 0.19825918
eigenvalues EBANDS = -20380.19883144
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2173.10889616 eV
energy without entropy = -2173.30715534 energy(sigma->0) = -2173.17498255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 945
total energy-change (2. order) :-0.9785392E-05 (-0.3702022E-07)
number of electron 1336.0000172 magnetization
augmentation part 206.0944266 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 313563.60061172
-Hartree energ DENC = -399599.34618967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4904.62996852
PAW double counting = 152346.08453687 -152093.19175680
entropy T*S EENTRO = 0.19826222
eigenvalues EBANDS = -20380.19653553
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2173.10890594 eV
energy without entropy = -2173.30716816 energy(sigma->0) = -2173.17499335
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.1008
(the norm of the test charge is 1.0000)
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6 -57.5233 7 -57.5329 8 -57.5190 9 -57.5204 10 -57.5179
11 -57.5180 12 -57.5368 13 -57.5205 14 -57.5310 15 -57.5251
16 -57.5249 17 -57.5305 18 -57.5188 19 -57.5276 20 -57.5260
21 -57.5065 22 -57.5204 23 -57.5338 24 -57.5237 25 -57.5189
26 -57.5084 27 -57.5247 28 -57.5313 29 -57.5361 30 -57.5249
31 -57.5299 32 -57.5237 33 -57.5260 34 -57.5121 35 -57.5249
36 -57.5313 37 -57.4823 38 -57.5305 39 -57.5680 40 -57.5304
41 -57.5308 42 -57.4849 43 -57.5291 44 -57.5156 45 -57.5031
46 -57.5229 47 -57.4604 48 -57.5269 49 -57.5227 50 -57.4775
51 -57.5259 52 -57.4593 53 -57.5323 54 -57.5168 55 -57.5185
56 -57.5373 57 -57.5261 58 -57.5237 59 -57.5396 60 -57.5254
61 -57.5249 62 -57.5359 63 -57.5225 64 -57.5393 65 -57.5558
66 -57.5297 67 -57.5414 68 -57.5328 69 -57.5292 70 -57.5489
71 -57.5331 72 -57.5398 73 -57.5396 74 -57.5201 75 -57.5319
76 -57.5264 77 -57.5200 78 -57.5471 79 -57.5287 80 -57.5547
81 -57.6574 82 -57.5238 83 -57.6043 84 -57.5251 85 -57.5243
86 -57.5962 87 -57.5258 88 -57.6026 89 -57.5784 90 -57.5309
91 -57.6172 92 -57.5320 93 -57.5314 94 -57.6633 95 -57.5317
96 -57.7080 97 -57.9981 98 -57.5230 99 -57.6866 100 -57.5272
101 -57.5226 102 -58.0159 103 -57.5259 104 -57.7885 105 -57.5292
106 -57.5180 107 -57.5192 108 -57.5295 109 -57.5509 110 -57.5246
111 -57.5385 112 -57.5247 113 -57.5206 114 -57.5489 115 -57.5260
116 -57.5355 117 -57.5383 118 -57.5333 119 -57.5342 120 -57.5307
121 -57.5317 122 -57.5510 123 -57.5310 124 -57.5317 125 -57.6264
126 -57.5207 127 -57.5549 128 -57.5281 129 -57.5197 130 -57.6198
131 -57.5288 132 -57.5331 133 -57.5882 134 -57.5252 135 -57.5900
136 -57.5260 137 -57.5255 138 -57.6702 139 -57.5250 140 -57.5984
141 -57.9482 142 -57.5310 143 -57.7017 144 -57.5340 145 -57.5327
146 -57.9160 147 -57.5323 148 -57.6244 149 -57.9881 150 -57.5237
151 -57.8593 152 -57.5277 153 -57.5234 154 -57.9978 155 -57.5267
156 -57.9062 157 -57.5152 158 -57.5188 159 -57.5158 160 -57.5142
161 -57.5265 162 -57.5211 163 -57.5347 164 -57.5178 165 -57.5219
166 -57.5182 167 -57.5205 168 -57.5304 169 -57.5155 170 -57.5306
171 -57.5355 172 -57.5246 173 -57.5281 174 -57.5134 175 -57.5240
176 -57.5373 177 -57.5399 178 -57.5198 179 -57.5283 180 -57.5265
181 -57.5207 182 -57.5288 183 -57.5262 184 -57.5319 185 -57.5100
186 -57.5233 187 -57.5928 188 -57.5249 189 -57.5247 190 -57.5243
191 -57.5230 192 -57.5950 193 -57.6176 194 -57.5304 195 -57.5134
196 -57.5331 197 -57.5315 198 -57.5642 199 -57.5315 200 -57.5553
201 -57.4702 202 -57.5227 203 -57.7796 204 -57.5274 205 -57.5237
206 -57.4940 207 -57.5252 208 -57.6412 209 -81.5757 210 -81.5986
211 -82.0816 212 -81.6878 213 -81.3196 214 -81.6306 215 -81.3248
216 -81.5541 217 -81.9247 218 -81.8337 219 -82.4102 220 -82.5433
221 -81.8624 222 -81.3109 223 -82.6113 224 -82.0595 225 -81.7699
226 -81.5939 227 -81.5635 228 -81.8049 229 -82.0725 230 -82.5290
231 -81.3085 232 -81.7826 233 -82.6012 234 -82.5990 235 -81.7677
236 -82.0465 237 -81.6285 238 -81.3160 239 -81.7127 240 -81.3114
241 -81.6360 242 -82.0655 243 -81.6000 244 -81.6243
E-fermi : -1.9438 XC(G=0): -3.0522 alpha+bet : -2.7301
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -45.9801 2.00000
2 -45.9258 2.00000
3 -45.9233 2.00000
4 -45.9101 2.00000
5 -45.9054 2.00000
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214 -15.0215 2.00000
215 -15.0144 2.00000
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247 -13.3834 2.00000
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250 -12.8179 2.00000
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260 -12.5568 2.00000
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264 -12.5386 2.00000
265 -12.5359 2.00000
266 -12.3703 2.00000
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270 -12.2454 2.00000
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272 -12.1203 2.00000
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275 -12.1002 2.00000
276 -11.9497 2.00000
277 -11.9418 2.00000
278 -11.5605 2.00000
279 -11.5537 2.00000
280 -11.5325 2.00000
281 -11.5270 2.00000
282 -11.0451 2.00000
283 -11.0439 2.00000
284 -11.0417 2.00000
285 -11.0402 2.00000
286 -10.8953 2.00000
287 -10.8895 2.00000
288 -10.8845 2.00000
289 -10.8822 2.00000
290 -10.8365 2.00000
291 -10.8317 2.00000
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293 -10.8121 2.00000
294 -10.7161 2.00000
295 -10.6880 2.00000
296 -10.6642 2.00000
297 -10.6627 2.00000
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299 -10.6492 2.00000
300 -10.5415 2.00000
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302 -10.5328 2.00000
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304 -10.4808 2.00000
305 -10.4746 2.00000
306 -10.2216 2.00000
307 -10.1951 2.00000
308 -10.0512 2.00000
309 -9.8602 2.00000
310 -9.8566 2.00000
311 -9.8530 2.00000
312 -9.8449 2.00000
313 -9.8377 2.00000
314 -9.8305 2.00000
315 -9.8284 2.00000
316 -9.8255 2.00000
317 -9.7901 2.00000
318 -9.7834 2.00000
319 -9.7745 2.00000
320 -9.7681 2.00000
321 -9.7470 2.00000
322 -9.6674 2.00000
323 -9.6340 2.00000
324 -9.6292 2.00000
325 -9.5903 2.00000
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327 -9.5830 2.00000
328 -9.5821 2.00000
329 -9.4993 2.00000
330 -9.4831 2.00000
331 -9.3559 2.00000
332 -9.3476 2.00000
333 -9.3403 2.00000
334 -9.3281 2.00000
335 -9.3215 2.00000
336 -9.3126 2.00000
337 -9.2990 2.00000
338 -9.2759 2.00000
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-----------------------------------------------------------------------------------------------
0.680E+00 -.163E+02 0.310E+01 0.682E-12 -.227E-11 0.409E-11 -.898E+00 0.162E+02 -.302E+01 -.611E-02 0.410E-01 0.164E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.76678 10.13743 5.82209 -0.000862 -0.008243 -0.007959
1.64315 10.30483 15.85799 -0.012872 0.004518 0.000827
0.22373 10.30483 15.85693 0.009571 0.005853 0.001501
2.34670 10.13820 5.82234 0.009076 -0.012567 0.001805
0.22151 11.36576 5.97199 -0.009395 0.007340 -0.002023
2.34839 9.07187 15.74861 -0.004831 -0.007514 -0.006826
3.76799 11.52708 15.68205 0.021188 0.011796 -0.005048
1.64223 8.90856 5.95952 0.006624 -0.007550 -0.001040
3.76765 9.06990 15.75032 0.004536 0.008050 0.001603
1.64170 11.36587 5.96979 0.002165 0.015213 0.000679
0.22315 8.90820 5.95995 -0.000812 -0.000150 0.002271
2.34731 11.52889 15.68258 -0.011784 0.007359 -0.006662
3.76444 12.52892 6.38950 0.019708 -0.005828 -0.005357
1.64435 7.90013 15.35323 0.002348 0.002539 -0.004346
0.22242 12.68579 15.24057 -0.004559 -0.019866 0.007982
2.34841 7.74558 6.38169 -0.012801 0.009642 0.001684
0.22411 7.90020 15.35341 -0.006141 -0.007688 -0.009638
2.34563 12.53085 6.38623 -0.011760 -0.008244 -0.000730
3.76849 7.74506 6.38122 0.004221 0.013103 -0.001575
1.64330 12.68574 15.24177 -0.007798 -0.010924 0.006288
0.22113 13.57696 7.05088 0.007316 -0.005739 -0.011039
2.34983 6.85441 14.69304 0.003417 -0.002068 -0.002257
3.76924 13.71126 14.54631 -0.019019 -0.001780 0.019799
1.64419 6.71884 7.07070 -0.013089 -0.004484 0.005885
3.76874 6.85350 14.69346 -0.007812 0.001364 0.007208
1.64161 13.57719 7.04865 -0.007017 -0.001527 -0.009745
0.22439 6.71811 7.07077 0.004954 0.008317 -0.004121
2.34849 13.71362 14.55322 0.007139 -0.001691 0.003771
3.76603 14.45403 7.92462 -0.004535 0.019132 0.015057
1.64501 6.00011 13.79718 -0.013238 -0.001229 0.002216
0.22180 14.56245 13.65372 -0.005369 -0.001168 -0.005973
2.35002 5.89181 7.99126 0.000258 0.003230 0.008760
0.22535 6.00002 13.79756 0.009033 -0.002591 -0.005600
2.34581 14.45138 7.92214 -0.019572 0.016527 0.020869
3.76880 5.89215 7.99165 0.016319 -0.002989 0.006115
1.64325 14.56209 13.65451 0.006754 0.000724 -0.007828
0.22468 15.10487 8.97366 -0.028130 -0.004523 0.000580
2.35008 5.39020 12.72186 -0.005948 0.003309 0.010022
3.76645 15.19947 12.58317 0.001105 -0.033630 0.071373
1.64531 5.32039 9.08864 -0.011335 -0.000284 0.000118
3.77017 5.39023 12.72222 0.004692 -0.005147 -0.002648
1.64038 15.10355 8.97291 0.029710 0.000868 0.003528
0.22519 5.32037 9.08861 -0.003983 -0.004247 0.001288
2.34761 15.18065 12.58275 -0.023327 -0.010432 0.006220
3.76210 15.50483 10.15309 -0.011627 0.003312 -0.098039
1.64488 5.06053 11.52936 -0.005864 -0.000722 0.001989
0.22580 15.50044 11.38940 0.033606 0.002836 -0.000676
2.35041 5.03721 10.29260 0.002898 -0.002254 -0.008594
0.22599 5.06067 11.52947 0.002454 0.001598 0.001671
2.34959 15.47540 10.15366 -0.002271 0.002872 -0.021950
3.77009 5.03718 10.29271 -0.010464 0.000032 -0.002223
1.63986 15.49907 11.38930 -0.028343 0.006207 0.006291
8.01854 10.13575 5.82517 -0.018493 -0.031087 -0.011806
5.89164 10.29838 15.86686 -0.017185 0.009486 -0.000323
4.47277 10.30192 15.86133 0.014797 -0.002522 0.004639
6.59747 10.13536 5.82220 0.022489 -0.016613 -0.002642
4.47099 11.36392 5.97152 -0.006114 0.013832 0.005089
6.59805 9.06552 15.75807 -0.002722 -0.000266 -0.000635
8.01775 11.51834 15.69658 0.002678 0.003191 -0.004073
5.89234 8.90639 5.95705 0.006788 -0.005951 0.001601
8.01810 9.06298 15.76101 -0.003490 0.005322 0.004030
5.89169 11.36182 5.97147 -0.007342 0.024490 0.001151
4.47299 8.90737 5.95731 0.000961 -0.007072 0.008750
6.59654 11.52172 15.69030 0.016698 0.002738 -0.000025
8.01547 12.52467 6.39314 0.033484 0.001721 0.008207
5.89377 7.89577 15.35867 -0.008416 -0.000317 -0.005836
4.47323 12.67928 15.23596 -0.013542 -0.002395 -0.003959
6.59840 7.74358 6.38105 0.002330 0.004101 0.005596
4.47319 7.89811 15.35629 -0.001295 -0.006413 -0.005635
6.59618 12.52377 6.39268 -0.021685 -0.010628 0.004818
8.01887 7.74282 6.38195 -0.005674 0.014266 -0.003770
5.89221 12.67404 15.23847 0.010784 0.018995 -0.015160
4.46767 13.57132 7.05559 0.017965 -0.012853 -0.011745
6.59963 6.85114 14.69603 0.004845 0.001635 0.001929
8.01614 13.68408 14.54376 -0.021944 0.022780 -0.003383
5.89408 6.71820 7.07110 -0.017856 -0.006641 0.002893
8.01878 6.85007 14.69623 -0.006141 -0.001597 0.001820
5.88704 13.56392 7.05950 -0.030178 0.004466 -0.024381
4.47396 6.71866 7.07096 0.011642 -0.002481 0.003272
6.59797 13.69654 14.54267 0.027396 -0.032120 0.031529
8.00563 14.45376 7.89772 0.011649 0.317815 0.203567
5.89455 5.99903 13.79852 -0.004033 -0.005025 -0.004711
4.47192 14.56246 13.64827 -0.040895 0.022406 -0.029492
6.59981 5.89106 7.99206 0.000398 -0.001049 0.001565
4.47476 5.99966 13.79832 0.011049 -0.004627 -0.006064
6.58740 14.44631 7.91989 -0.019652 0.041676 0.048376
8.01852 5.88964 7.99172 0.015472 -0.004514 0.007827
5.89365 14.55217 13.64493 0.057582 0.045665 -0.096032
4.47013 15.12993 8.96389 -0.115071 -0.014077 0.055632
6.59984 5.38974 12.72258 -0.006960 -0.000931 0.003520
8.01214 15.15008 12.58820 0.105728 0.238170 -0.352910
5.89502 5.31976 9.08929 -0.016050 -0.002876 0.003412
8.02017 5.38922 12.72237 0.003395 -0.006100 -0.002447
5.88212 15.14357 8.94931 0.135822 0.065967 0.109786
4.47469 5.32036 9.08913 -0.000096 0.000251 -0.000584
6.60085 15.19464 12.59296 -0.173671 0.090832 -0.167548
8.01938 15.52138 10.12986 -0.270323 1.229950 -0.319883
5.89455 5.05984 11.53007 -0.003915 0.001549 0.000324
4.46408 15.57293 11.39538 0.280824 0.052084 0.009501
6.60021 5.03550 10.29302 0.000636 0.003513 -0.004622
4.47554 5.06030 11.53013 0.009470 0.003281 -0.001239
6.59347 15.57917 10.12378 0.094754 0.121843 0.160783
8.02010 5.03445 10.29267 -0.015591 0.005243 0.000185
5.89375 15.65513 11.40779 -0.036443 0.104648 -0.038935
12.26902 10.13657 5.83112 -0.026912 -0.014577 -0.008726
10.14322 10.29402 15.87473 -0.014126 0.009965 0.001165
8.72384 10.29440 15.87624 0.022944 0.006081 -0.000894
10.84830 10.13616 5.83137 0.027896 -0.025648 -0.006286
8.72301 11.36063 5.97727 0.027039 0.021693 0.005280
10.84962 9.06303 15.75954 -0.002899 -0.000011 0.001480
12.26998 11.52034 15.68368 -0.007824 -0.002304 0.000309
10.14290 8.90570 5.96228 0.001158 0.000217 -0.003594
12.26968 9.06467 15.75577 -0.000854 0.003596 0.003679
10.14427 11.36122 5.98241 -0.030752 0.029252 0.003059
8.72445 8.90547 5.96013 -0.006490 -0.011030 0.008681
10.84874 11.51796 15.69181 0.010027 -0.000547 -0.000709
12.26956 12.52569 6.40481 -0.006452 -0.016580 -0.004382
10.14458 7.89263 15.36110 -0.002302 0.001011 0.000110
8.72280 12.66655 15.24431 0.030442 -0.012021 0.006698
10.84880 7.74271 6.38329 -0.002343 0.000898 0.002574
8.72376 7.89320 15.36157 -0.004876 -0.004874 -0.002029
10.85062 12.52553 6.40189 -0.012978 -0.010153 0.006848
12.26907 7.74324 6.38350 -0.002272 0.014772 -0.004803
10.14366 12.66568 15.24090 -0.031883 -0.009099 0.009640
8.71743 13.57247 7.05171 0.194969 -0.059949 -0.092454
10.85033 6.84943 14.69639 0.001983 0.001986 0.001774
12.26755 13.69219 14.53285 -0.009514 -0.016925 0.006062
10.14392 6.71552 7.07088 -0.008966 -0.004462 0.006190
12.26954 6.84974 14.69577 -0.006240 0.000804 0.004651
10.14890 13.57632 7.05522 -0.196688 -0.043806 -0.084480
8.72395 6.71612 7.07107 0.009493 -0.005285 0.000714
10.85000 13.68190 14.53596 -0.005324 0.016021 -0.018195
12.27423 14.46227 7.92419 0.007491 0.024076 -0.000728
10.14499 5.99718 13.79886 -0.010194 -0.001250 -0.003077
8.72007 14.51022 13.62679 0.146457 -0.021363 0.088293
10.84990 5.88790 7.99102 0.002934 -0.001361 0.009295
8.72484 5.99782 13.79894 0.013600 0.002779 -0.001109
10.85631 14.47116 7.89439 0.004977 0.333530 0.155531
12.26880 5.88833 7.99102 0.013099 -0.000620 0.005583
10.14671 14.50921 13.62158 -0.178508 -0.022893 0.117156
8.70600 15.19213 8.90293 0.380742 -0.049171 0.264684
10.85007 5.38797 12.72266 -0.000679 0.002294 0.003173
12.26373 15.19483 12.58493 0.229153 0.193873 -0.200589
10.14510 5.31618 9.08854 -0.016491 0.002080 0.002102
12.27067 5.38826 12.72240 -0.003234 -0.003462 -0.003289
10.14911 15.22235 8.89069 -0.372474 0.173929 0.412926
8.72462 5.31701 9.08862 -0.002862 0.000137 0.004455
10.85246 15.15368 12.58009 -0.176310 0.291885 -0.363402
12.27259 15.62249 10.12133 -0.052458 -0.154838 0.244014
10.14476 5.05776 11.53003 -0.006446 0.004080 0.000722
8.72188 15.58203 11.41129 0.328132 0.149052 -0.101246
10.85023 5.03313 10.29267 0.006502 0.005481 -0.002431
8.72560 5.05844 11.53008 0.008543 0.004277 0.004065
10.83608 15.58869 10.12037 0.153424 1.083161 -0.199849
12.27025 5.03377 10.29243 -0.012233 0.003323 -0.004276
10.14153 15.58898 11.41028 -0.303750 -0.246757 -0.267832
16.51746 10.13818 5.82479 0.002478 -0.017202 -0.002208
14.39407 10.30101 15.85821 -0.008038 0.002764 -0.001663
12.97531 10.29799 15.86232 0.011449 0.007702 0.004981
15.09787 10.13725 5.82654 0.004871 0.000087 -0.002375
12.97390 11.36258 5.98265 -0.006393 0.025514 0.004631
15.09996 9.06962 15.74903 -0.006596 0.001160 -0.000326
16.51877 11.52828 15.68016 0.016955 0.017904 -0.001641
14.39317 8.90732 5.96047 -0.003328 -0.008389 0.007060
16.51926 9.07159 15.74764 0.003972 -0.002300 -0.000296
14.39345 11.36373 5.97977 0.005182 0.009989 0.005981
12.97429 8.90697 5.96198 -0.007171 -0.015594 0.007835
15.09792 11.52636 15.67802 -0.000591 0.008414 -0.005689
16.51674 12.53016 6.39089 0.021174 0.001718 0.000379
14.39545 7.89687 15.35583 -0.008355 -0.001739 -0.005634
12.97393 12.67197 15.22969 -0.017312 0.013110 -0.008691
15.09878 7.74421 6.38169 -0.005865 0.002659 0.005624
12.97485 7.89494 15.35800 -0.004267 0.001995 -0.003083
15.09833 12.52835 6.39747 -0.025773 0.000562 -0.001992
16.51875 7.74478 6.38179 0.006350 0.012746 0.001857
14.39283 12.67742 15.23008 0.015173 0.009905 -0.007401
12.97584 13.56880 7.06910 -0.002286 0.017283 0.005609
15.10052 6.85241 14.69381 0.006773 0.002055 0.003083
16.51657 13.71352 14.55179 -0.024389 0.004226 -0.005133
14.39447 6.71735 7.07080 -0.019559 -0.005771 0.001481
16.51948 6.85381 14.69309 -0.002718 -0.003445 -0.001070
14.39459 13.57184 7.06377 0.003601 -0.009227 -0.005180
12.97432 6.71641 7.07120 0.009052 -0.005598 0.002520
15.09564 13.71078 14.54215 0.014842 -0.017523 0.032095
16.51744 14.45155 7.92534 0.007543 0.016732 0.018791
14.39533 5.99821 13.79812 -0.010554 -0.000925 -0.003278
12.96984 14.54918 13.63390 0.005983 0.035597 -0.033128
15.10021 5.89032 7.99096 0.005241 0.001111 0.006955
12.97540 5.99756 13.79885 0.010174 -0.003748 -0.011322
15.09700 14.45416 7.93070 0.007307 0.018605 0.002509
16.51919 5.89120 7.99112 0.007527 -0.003310 0.007579
14.39259 14.56156 13.64376 0.015410 0.034266 -0.039183
12.98072 15.15969 8.95442 -0.180725 0.143876 0.205064
15.10035 5.38992 12.72165 -0.007819 -0.001983 0.007735
16.51758 15.18169 12.58203 0.017730 -0.016142 0.016170
14.39527 5.31814 9.08816 -0.010933 0.001678 0.003369
16.52059 5.39010 12.72175 0.001301 -0.000710 -0.000408
14.39187 15.13309 8.96820 0.155619 0.011981 0.076517
12.97484 5.31678 9.08830 -0.003193 0.001750 0.003974
15.09811 15.19974 12.58088 -0.005501 -0.030703 0.055605
16.51603 15.47858 10.15402 0.018067 -0.004286 -0.015934
14.39508 5.05984 11.52918 -0.004825 -0.000512 0.007515
12.97122 15.66230 11.40513 -0.004209 -0.180228 -0.241623
15.10065 5.03636 10.29214 0.003953 -0.001416 -0.002393
12.97603 5.05873 11.52969 0.000498 0.003345 0.005153
15.10337 15.50864 10.15430 0.000241 0.008495 -0.107042
16.52048 5.03738 10.29225 -0.013210 -0.003783 -0.003088
14.40046 15.57414 11.39375 -0.301126 0.065354 0.034442
7.81734 17.77672 9.23167 0.216760 -1.017926 0.415360
6.43673 18.26447 11.53534 0.217031 -0.388260 -0.029684
6.51429 20.01164 9.70069 0.203139 -0.215000 -0.055044
5.35284 20.46720 11.86150 -0.042534 -0.035274 0.070546
6.80045 19.44447 13.83382 -0.016072 -0.087264 -0.072506
5.25170 22.33380 10.10492 -0.084016 -0.004446 -0.034237
8.99734 18.96928 7.20511 -0.027380 -0.112837 0.066110
10.45772 17.80740 9.16245 0.051266 -1.085413 0.203352
9.19595 18.15084 11.40299 0.027132 -0.110502 -0.263536
7.78806 21.09323 7.66973 -0.024255 0.000778 -0.136996
9.13967 19.97334 9.51969 0.080307 -0.133665 0.252932
7.89260 20.42716 11.76262 0.086558 -0.458470 -0.131182
9.35251 19.42613 13.60347 -0.014308 -0.008257 0.113312
6.50513 23.30271 8.02137 0.001917 0.000789 -0.057268
7.78097 22.28878 9.93442 0.054292 0.121638 0.098523
6.64562 22.72934 12.14304 -0.059100 0.016685 0.093817
8.06831 21.60387 14.01522 0.097056 0.084908 0.067839
6.53480 24.46806 10.32154 0.014242 0.030692 -0.015617
12.07233 18.29084 11.26134 -0.264311 -0.163869 -0.028956
10.33175 21.10393 7.55243 0.010111 0.010993 -0.138735
11.78743 20.02997 9.42933 -0.239392 -0.243794 0.054568
10.63912 20.42649 11.63473 -0.188840 -0.340176 -0.094243
11.91422 19.48814 13.60826 0.055617 -0.107511 -0.132178
9.05929 23.29659 7.93530 0.011676 0.009071 -0.036341
10.52237 22.29381 9.80493 0.004824 0.071663 0.084383
9.26013 22.77000 12.02959 0.007142 -0.043723 0.029618
10.63712 21.61848 13.89615 -0.042444 0.037893 0.035802
9.16140 24.52435 10.22306 -0.007384 0.036199 -0.074930
8.02544 24.94412 12.42277 -0.064673 0.090620 0.026555
9.37114 23.81599 14.31517 0.002881 -0.036086 0.037444
13.16079 20.48494 11.46162 0.094394 0.004602 0.042047
11.61768 23.30849 7.77629 -0.028604 0.016135 -0.037959
13.06540 22.36886 9.70822 0.070979 -0.045678 -0.055017
11.88333 22.72466 11.88070 0.032934 0.002120 0.153556
11.79274 24.48417 10.08784 -0.002693 0.015649 -0.046429
10.51713 24.95635 12.29393 0.046960 0.023975 0.006360
-----------------------------------------------------------------------------------
total drift: -0.224066 -0.094860 0.096156
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2173.1089059406 eV
energy without entropy= -2173.3071681617 energy(sigma->0) = -2173.17499335
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 3.5 %
volume of typ 2: 2.6 %
total charge
# of ion s p d tot
------------------------------------------
1 0.691 1.504 0.038 2.233
2 0.691 1.504 0.038 2.233
3 0.691 1.504 0.038 2.233
4 0.691 1.504 0.038 2.233
5 0.691 1.504 0.038 2.233
6 0.691 1.504 0.038 2.233
7 0.691 1.503 0.038 2.232
8 0.691 1.504 0.038 2.233
9 0.691 1.504 0.038 2.233
10 0.691 1.504 0.038 2.233
11 0.691 1.504 0.038 2.233
12 0.691 1.503 0.038 2.232
13 0.691 1.504 0.038 2.233
14 0.691 1.504 0.038 2.233
15 0.690 1.503 0.038 2.231
16 0.691 1.503 0.038 2.232
17 0.691 1.504 0.038 2.233
18 0.691 1.504 0.038 2.233
19 0.691 1.503 0.038 2.232
20 0.691 1.503 0.038 2.232
21 0.691 1.504 0.038 2.233
22 0.691 1.504 0.038 2.233
23 0.690 1.503 0.038 2.231
24 0.691 1.504 0.038 2.233
25 0.691 1.504 0.038 2.233
26 0.691 1.504 0.038 2.233
27 0.691 1.503 0.038 2.233
28 0.691 1.503 0.038 2.232
29 0.691 1.503 0.038 2.231
30 0.691 1.504 0.038 2.233
31 0.691 1.503 0.038 2.232
32 0.691 1.504 0.038 2.233
33 0.691 1.504 0.038 2.233
34 0.691 1.504 0.038 2.233
35 0.691 1.504 0.038 2.233
36 0.691 1.503 0.038 2.232
37 0.691 1.505 0.038 2.234
38 0.691 1.503 0.038 2.233
39 0.690 1.501 0.038 2.229
40 0.691 1.503 0.038 2.232
41 0.691 1.503 0.038 2.233
42 0.691 1.504 0.038 2.234
43 0.691 1.503 0.038 2.232
44 0.691 1.504 0.038 2.233
45 0.689 1.502 0.038 2.229
46 0.691 1.504 0.038 2.233
47 0.691 1.507 0.038 2.237
48 0.691 1.504 0.038 2.233
49 0.691 1.504 0.038 2.233
50 0.691 1.505 0.038 2.234
51 0.691 1.504 0.038 2.233
52 0.691 1.507 0.038 2.237
53 0.691 1.504 0.038 2.233
54 0.691 1.504 0.038 2.233
55 0.691 1.504 0.038 2.233
56 0.691 1.504 0.038 2.233
57 0.691 1.503 0.038 2.232
58 0.691 1.504 0.038 2.232
59 0.691 1.503 0.038 2.233
60 0.691 1.504 0.038 2.233
61 0.691 1.504 0.038 2.233
62 0.691 1.504 0.038 2.233
63 0.691 1.504 0.038 2.232
64 0.691 1.503 0.038 2.232
65 0.691 1.505 0.038 2.234
66 0.691 1.503 0.038 2.232
67 0.691 1.503 0.038 2.232
68 0.691 1.503 0.038 2.232
69 0.691 1.503 0.038 2.232
70 0.691 1.504 0.038 2.233
71 0.691 1.503 0.038 2.232
72 0.691 1.504 0.038 2.233
73 0.691 1.504 0.038 2.233
74 0.691 1.504 0.038 2.233
75 0.691 1.507 0.038 2.237
76 0.691 1.504 0.038 2.233
77 0.691 1.504 0.038 2.232
78 0.691 1.507 0.038 2.237
79 0.691 1.503 0.038 2.232
80 0.691 1.504 0.038 2.232
81 0.691 1.506 0.039 2.236
82 0.691 1.504 0.038 2.233
83 0.691 1.499 0.038 2.228
84 0.691 1.504 0.038 2.233
85 0.691 1.504 0.038 2.233
86 0.691 1.505 0.038 2.234
87 0.691 1.504 0.038 2.233
88 0.690 1.503 0.038 2.231
89 0.690 1.500 0.038 2.228
90 0.691 1.503 0.038 2.232
91 0.692 1.507 0.039 2.237
92 0.691 1.503 0.038 2.232
93 0.691 1.503 0.038 2.232
94 0.688 1.498 0.038 2.224
95 0.691 1.503 0.038 2.232
96 0.690 1.490 0.038 2.218
97 0.685 1.479 0.038 2.202
98 0.691 1.504 0.038 2.233
99 0.690 1.488 0.038 2.216
100 0.691 1.503 0.038 2.232
101 0.691 1.504 0.038 2.233
102 0.685 1.468 0.038 2.190
103 0.691 1.503 0.038 2.232
104 0.679 1.473 0.035 2.187
105 0.691 1.504 0.038 2.233
106 0.691 1.504 0.038 2.233
107 0.691 1.504 0.038 2.233
108 0.691 1.505 0.038 2.234
109 0.691 1.504 0.038 2.233
110 0.691 1.504 0.038 2.233
111 0.691 1.503 0.038 2.232
112 0.691 1.504 0.038 2.233
113 0.691 1.504 0.038 2.233
114 0.691 1.504 0.038 2.233
115 0.691 1.504 0.038 2.233
116 0.691 1.504 0.038 2.233
117 0.691 1.504 0.038 2.233
118 0.691 1.503 0.038 2.232
119 0.691 1.505 0.038 2.234
120 0.691 1.504 0.038 2.233
121 0.691 1.503 0.038 2.232
122 0.691 1.505 0.038 2.234
123 0.691 1.503 0.038 2.232
124 0.691 1.505 0.038 2.234
125 0.691 1.503 0.038 2.231
126 0.691 1.504 0.038 2.232
127 0.691 1.504 0.038 2.233
128 0.691 1.503 0.038 2.232
129 0.691 1.504 0.038 2.232
130 0.690 1.502 0.038 2.230
131 0.691 1.504 0.038 2.233
132 0.691 1.508 0.038 2.238
133 0.690 1.502 0.038 2.230
134 0.691 1.503 0.038 2.232
135 0.692 1.508 0.039 2.238
136 0.691 1.503 0.038 2.232
137 0.691 1.503 0.038 2.232
138 0.691 1.502 0.038 2.231
139 0.691 1.503 0.038 2.232
140 0.692 1.506 0.038 2.237
141 0.686 1.476 0.037 2.199
142 0.691 1.503 0.038 2.232
143 0.690 1.492 0.038 2.220
144 0.691 1.503 0.038 2.232
145 0.691 1.503 0.038 2.232
146 0.682 1.475 0.037 2.193
147 0.691 1.503 0.038 2.232
148 0.691 1.508 0.039 2.238
149 0.684 1.461 0.037 2.182
150 0.691 1.503 0.038 2.232
151 0.684 1.481 0.038 2.203
152 0.691 1.503 0.038 2.232
153 0.691 1.503 0.038 2.232
154 0.681 1.469 0.037 2.187
155 0.691 1.503 0.038 2.232
156 0.686 1.476 0.038 2.199
157 0.691 1.504 0.038 2.233
158 0.691 1.504 0.038 2.233
159 0.691 1.505 0.038 2.234
160 0.691 1.505 0.038 2.234
161 0.691 1.505 0.038 2.234
162 0.691 1.504 0.038 2.233
163 0.691 1.503 0.038 2.232
164 0.691 1.504 0.038 2.233
165 0.691 1.504 0.038 2.233
166 0.691 1.504 0.038 2.234
167 0.691 1.504 0.038 2.233
168 0.691 1.504 0.038 2.233
169 0.691 1.504 0.038 2.233
170 0.691 1.503 0.038 2.232
171 0.691 1.505 0.038 2.234
172 0.691 1.504 0.038 2.233
173 0.691 1.503 0.038 2.232
174 0.691 1.505 0.038 2.234
175 0.691 1.503 0.038 2.233
176 0.691 1.503 0.038 2.232
177 0.691 1.505 0.038 2.235
178 0.691 1.504 0.038 2.233
179 0.691 1.503 0.038 2.232
180 0.691 1.503 0.038 2.232
181 0.691 1.504 0.038 2.233
182 0.691 1.505 0.038 2.234
183 0.691 1.503 0.038 2.232
184 0.690 1.503 0.038 2.231
185 0.691 1.504 0.038 2.233
186 0.691 1.504 0.038 2.232
187 0.690 1.503 0.038 2.231
188 0.691 1.504 0.038 2.233
189 0.691 1.503 0.038 2.232
190 0.691 1.503 0.038 2.232
191 0.691 1.504 0.038 2.233
192 0.691 1.499 0.038 2.228
193 0.688 1.498 0.037 2.223
194 0.691 1.503 0.038 2.232
195 0.691 1.504 0.038 2.233
196 0.691 1.503 0.038 2.232
197 0.691 1.503 0.038 2.232
198 0.691 1.500 0.038 2.229
199 0.691 1.503 0.038 2.232
200 0.690 1.501 0.038 2.229
201 0.691 1.505 0.038 2.235
202 0.691 1.504 0.038 2.233
203 0.679 1.472 0.035 2.187
204 0.691 1.503 0.038 2.232
205 0.691 1.503 0.038 2.232
206 0.689 1.503 0.038 2.230
207 0.691 1.504 0.038 2.233
208 0.690 1.491 0.038 2.218
209 0.210 5.967 5.502 11.680
210 0.223 5.954 5.499 11.676
211 0.256 6.023 5.416 11.695
212 0.246 5.963 5.506 11.715
213 0.236 5.914 5.562 11.712
214 0.245 5.955 5.518 11.718
215 0.240 5.909 5.573 11.722
216 0.212 5.968 5.502 11.682
217 0.221 6.005 5.424 11.650
218 0.256 5.999 5.470 11.726
219 0.270 6.104 5.398 11.772
220 0.272 6.109 5.392 11.773
221 0.258 6.000 5.461 11.719
222 0.235 5.915 5.570 11.720
223 0.274 6.114 5.394 11.782
224 0.256 6.026 5.422 11.703
225 0.253 5.996 5.469 11.718
226 0.243 5.954 5.522 11.719
227 0.220 5.950 5.507 11.677
228 0.255 5.996 5.471 11.721
229 0.257 6.023 5.415 11.695
230 0.271 6.106 5.391 11.768
231 0.236 5.912 5.564 11.711
232 0.252 5.994 5.469 11.714
233 0.273 6.113 5.393 11.779
234 0.273 6.112 5.395 11.781
235 0.254 5.997 5.469 11.720
236 0.253 6.023 5.425 11.701
237 0.244 5.955 5.523 11.722
238 0.234 5.914 5.572 11.720
239 0.248 5.963 5.505 11.716
240 0.235 5.916 5.568 11.719
241 0.246 5.955 5.516 11.717
242 0.256 6.026 5.421 11.703
243 0.243 5.955 5.521 11.719
244 0.244 5.955 5.521 11.721
--------------------------------------------------
tot 152.51 528.14 205.16 885.81
total amount of memory used by VASP MPI-rank0 1334712. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 32861. kBytes
fftplans : 128280. kBytes
grid : 259190. kBytes
one-center: 3794. kBytes
wavefun : 880587. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5844.940
User time (sec): 5136.410
System time (sec): 708.531
Elapsed time (sec): 5842.957
Maximum memory used (kb): 2180988.
Average memory used (kb): N/A
Minor page faults: 1191048
Major page faults: 0
Voluntary context switches: 67118