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 18:17:17
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 0.224 0.335 0.264- 4 1.42 57 1.42 63 1.42
2 0.099 0.339 0.722- 3 1.42 12 1.42 6 1.42
3 0.015 0.339 0.722- 2 1.42 163 1.42 165 1.42
4 0.140 0.335 0.264- 1 1.42 10 1.42 8 1.42
5 0.015 0.376 0.271- 10 1.42 157 1.42 169 1.42
6 0.140 0.298 0.717- 9 1.42 14 1.42 2 1.42
7 0.224 0.380 0.714- 12 1.42 67 1.42 55 1.42
8 0.099 0.294 0.270- 11 1.42 4 1.42 16 1.42
9 0.224 0.298 0.717- 6 1.42 69 1.42 55 1.42
10 0.099 0.376 0.270- 5 1.42 4 1.42 18 1.42
11 0.015 0.294 0.270- 8 1.42 175 1.42 157 1.42
12 0.140 0.380 0.714- 7 1.42 2 1.42 20 1.42
13 0.223 0.415 0.290- 18 1.42 73 1.42 57 1.42
14 0.099 0.259 0.698- 17 1.42 6 1.42 22 1.42
15 0.015 0.419 0.694- 20 1.42 163 1.42 179 1.42
16 0.140 0.255 0.289- 19 1.42 24 1.42 8 1.42
17 0.015 0.259 0.698- 14 1.42 165 1.42 181 1.42
18 0.140 0.415 0.290- 13 1.42 10 1.42 26 1.42
19 0.224 0.255 0.289- 16 1.42 79 1.42 63 1.42
20 0.099 0.419 0.694- 15 1.42 28 1.42 12 1.42
21 0.015 0.449 0.320- 26 1.42 185 1.42 169 1.42
22 0.140 0.225 0.668- 25 1.42 14 1.42 30 1.42
23 0.224 0.453 0.663- 28 1.42 83 1.42 67 1.43
24 0.099 0.221 0.321- 27 1.42 16 1.42 32 1.42
25 0.224 0.225 0.668- 22 1.42 69 1.42 85 1.42
26 0.099 0.449 0.320- 21 1.42 34 1.42 18 1.42
27 0.015 0.221 0.321- 24 1.42 175 1.42 191 1.42
28 0.140 0.453 0.663- 23 1.42 36 1.42 20 1.42
29 0.224 0.478 0.360- 34 1.42 73 1.42 89 1.42
30 0.099 0.196 0.627- 33 1.42 38 1.42 22 1.42
31 0.015 0.481 0.622- 36 1.42 179 1.42 195 1.42
32 0.140 0.194 0.363- 35 1.42 40 1.42 24 1.42
33 0.015 0.196 0.627- 30 1.42 197 1.42 181 1.42
34 0.140 0.478 0.360- 29 1.42 26 1.42 42 1.42
35 0.224 0.194 0.363- 32 1.42 79 1.42 95 1.42
36 0.099 0.481 0.622- 31 1.42 28 1.42 44 1.42
37 0.015 0.499 0.409- 42 1.42 185 1.42 201 1.43
38 0.140 0.176 0.578- 41 1.42 30 1.42 46 1.42
39 0.224 0.502 0.573- 44 1.42 99 1.43 83 1.43
40 0.099 0.175 0.413- 43 1.42 48 1.42 32 1.42
41 0.224 0.176 0.578- 38 1.42 85 1.42 101 1.42
42 0.098 0.499 0.409- 37 1.42 34 1.42 50 1.43
43 0.015 0.175 0.413- 40 1.42 207 1.42 191 1.42
44 0.140 0.501 0.573- 39 1.42 52 1.42 36 1.42
45 0.223 0.512 0.462- 50 1.41 99 1.43 89 1.43
46 0.099 0.166 0.524- 49 1.42 38 1.42 48 1.42
47 0.015 0.512 0.519- 52 1.42 195 1.42 201 1.42
48 0.140 0.165 0.467- 51 1.42 40 1.42 46 1.42
49 0.015 0.166 0.524- 46 1.42 197 1.42 207 1.42
50 0.140 0.511 0.462- 45 1.41 52 1.42 42 1.43
51 0.224 0.165 0.467- 48 1.42 95 1.42 101 1.42
52 0.098 0.512 0.519- 47 1.42 44 1.42 50 1.42
53 0.474 0.335 0.264- 56 1.42 109 1.42 115 1.42
54 0.349 0.339 0.722- 55 1.42 64 1.42 58 1.42
55 0.265 0.339 0.722- 54 1.42 9 1.42 7 1.42
56 0.390 0.335 0.264- 53 1.42 62 1.42 60 1.42
57 0.265 0.376 0.271- 62 1.42 1 1.42 13 1.42
58 0.390 0.298 0.717- 61 1.42 66 1.42 54 1.42
59 0.474 0.380 0.715- 64 1.42 119 1.42 107 1.42
60 0.349 0.294 0.270- 63 1.42 56 1.42 68 1.42
61 0.474 0.298 0.717- 58 1.42 121 1.42 107 1.42
62 0.349 0.376 0.271- 57 1.42 70 1.42 56 1.42
63 0.265 0.294 0.270- 60 1.42 19 1.42 1 1.42
64 0.390 0.380 0.715- 59 1.42 54 1.42 72 1.42
65 0.473 0.415 0.290- 70 1.42 125 1.42 109 1.42
66 0.349 0.259 0.699- 69 1.42 58 1.42 74 1.42
67 0.265 0.419 0.694- 72 1.42 7 1.42 23 1.43
68 0.390 0.255 0.289- 71 1.42 76 1.42 60 1.42
69 0.265 0.259 0.699- 66 1.42 9 1.42 25 1.42
70 0.390 0.415 0.290- 65 1.42 62 1.42 78 1.42
71 0.474 0.255 0.289- 68 1.42 131 1.42 115 1.42
72 0.349 0.418 0.694- 67 1.42 80 1.42 64 1.42
73 0.265 0.449 0.320- 78 1.42 13 1.42 29 1.42
74 0.390 0.225 0.668- 77 1.42 66 1.42 82 1.42
75 0.474 0.452 0.663- 80 1.42 135 1.42 119 1.42
76 0.349 0.221 0.321- 79 1.42 68 1.42 84 1.42
77 0.474 0.225 0.668- 74 1.42 121 1.42 137 1.42
78 0.348 0.449 0.321- 86 1.42 73 1.42 70 1.42
79 0.265 0.221 0.321- 76 1.42 19 1.42 35 1.42
80 0.390 0.452 0.663- 75 1.42 72 1.42 88 1.43
81 0.473 0.478 0.359- 125 1.42 86 1.42 141 1.43
82 0.349 0.196 0.627- 85 1.42 90 1.42 74 1.42
83 0.265 0.481 0.622- 88 1.42 23 1.42 39 1.43
84 0.390 0.194 0.363- 87 1.42 92 1.42 76 1.42
85 0.265 0.196 0.627- 82 1.42 41 1.42 25 1.42
86 0.390 0.478 0.360- 78 1.42 81 1.42 94 1.43
87 0.474 0.194 0.363- 84 1.42 131 1.42 147 1.42
88 0.349 0.481 0.622- 96 1.42 83 1.42 80 1.43
89 0.265 0.500 0.408- 94 1.41 29 1.42 45 1.43
90 0.390 0.176 0.578- 93 1.42 82 1.42 98 1.42
91 0.473 0.500 0.573- 135 1.41 96 1.41 151 1.44
92 0.349 0.175 0.413- 95 1.42 100 1.42 84 1.42
93 0.474 0.176 0.578- 90 1.42 137 1.42 153 1.42
94 0.348 0.500 0.408- 89 1.41 86 1.43 102 1.44
95 0.265 0.175 0.413- 92 1.42 51 1.42 35 1.42
96 0.390 0.502 0.573- 91 1.41 88 1.42 104 1.45
97 0.474 0.512 0.462- 102 1.43 141 1.44 151 1.45
98 0.349 0.166 0.524- 101 1.42 90 1.42 100 1.42
99 0.265 0.514 0.519- 39 1.43 45 1.43 104 1.43
100 0.390 0.165 0.467- 103 1.42 92 1.42 98 1.42
101 0.265 0.166 0.524- 98 1.42 41 1.42 51 1.42
102 0.390 0.514 0.461- 97 1.43 94 1.44 104 1.45
103 0.474 0.165 0.467- 100 1.42 147 1.42 153 1.42
104 0.349 0.516 0.519- 99 1.43 96 1.45 102 1.45
105 0.724 0.335 0.264- 108 1.42 161 1.42 167 1.42
106 0.599 0.339 0.723- 107 1.42 110 1.42 116 1.42
107 0.515 0.339 0.723- 106 1.42 61 1.42 59 1.42
108 0.640 0.335 0.264- 105 1.42 114 1.42 112 1.42
109 0.515 0.376 0.271- 114 1.42 53 1.42 65 1.42
110 0.640 0.298 0.717- 113 1.42 118 1.42 106 1.42
111 0.724 0.380 0.715- 116 1.42 159 1.42 171 1.42
112 0.599 0.294 0.270- 115 1.42 120 1.42 108 1.42
113 0.724 0.298 0.717- 110 1.42 173 1.42 159 1.42
114 0.599 0.376 0.271- 109 1.42 108 1.42 122 1.42
115 0.515 0.294 0.270- 112 1.42 71 1.42 53 1.42
116 0.640 0.380 0.715- 111 1.42 124 1.42 106 1.42
117 0.724 0.415 0.290- 122 1.42 161 1.42 177 1.42
118 0.599 0.259 0.699- 121 1.42 110 1.42 126 1.42
119 0.515 0.418 0.695- 124 1.42 59 1.42 75 1.42
120 0.640 0.255 0.290- 123 1.42 128 1.42 112 1.42
121 0.515 0.259 0.699- 118 1.42 61 1.42 77 1.42
122 0.640 0.415 0.290- 117 1.42 130 1.42 114 1.42
123 0.724 0.255 0.290- 120 1.42 183 1.42 167 1.42
124 0.599 0.418 0.694- 119 1.42 116 1.42 132 1.42
125 0.515 0.449 0.320- 81 1.42 65 1.42 130 1.43
126 0.640 0.225 0.668- 129 1.42 118 1.42 134 1.42
127 0.724 0.452 0.662- 132 1.42 171 1.42 187 1.43
128 0.599 0.221 0.321- 131 1.42 120 1.42 136 1.42
129 0.724 0.225 0.668- 126 1.42 173 1.42 189 1.42
130 0.599 0.449 0.320- 138 1.42 122 1.42 125 1.43
131 0.515 0.221 0.321- 128 1.42 71 1.42 87 1.42
132 0.640 0.452 0.662- 127 1.42 140 1.42 124 1.42
133 0.724 0.478 0.360- 138 1.42 177 1.42 193 1.43
134 0.599 0.196 0.627- 137 1.42 142 1.42 126 1.42
135 0.515 0.480 0.621- 91 1.41 75 1.42 140 1.43
136 0.640 0.194 0.363- 139 1.42 144 1.42 128 1.42
137 0.515 0.196 0.627- 134 1.42 93 1.42 77 1.42
138 0.640 0.479 0.359- 130 1.42 133 1.42 146 1.43
139 0.724 0.194 0.363- 136 1.42 199 1.42 183 1.42
140 0.599 0.480 0.621- 148 1.42 132 1.42 135 1.43
141 0.514 0.502 0.406- 81 1.43 146 1.44 97 1.44
142 0.640 0.176 0.578- 145 1.42 134 1.42 150 1.42
143 0.723 0.502 0.573- 148 1.41 187 1.42 203 1.44
144 0.599 0.174 0.413- 147 1.42 152 1.42 136 1.42
145 0.724 0.176 0.578- 142 1.42 189 1.42 205 1.42
146 0.599 0.502 0.406- 138 1.43 141 1.44 154 1.45
147 0.515 0.174 0.413- 144 1.42 103 1.42 87 1.42
148 0.640 0.501 0.573- 143 1.41 140 1.42 156 1.43
149 0.724 0.515 0.461- 154 1.43 193 1.44 203 1.45
150 0.599 0.166 0.524- 153 1.42 142 1.42 152 1.42
151 0.515 0.514 0.519- 156 1.42 91 1.44 97 1.45
152 0.640 0.165 0.467- 155 1.42 144 1.42 150 1.42
153 0.515 0.166 0.524- 150 1.42 93 1.42 103 1.42
154 0.640 0.514 0.461- 149 1.43 146 1.45 156 1.46
155 0.724 0.165 0.467- 152 1.42 199 1.42 205 1.42
156 0.599 0.514 0.519- 151 1.42 148 1.43 154 1.46
157 0.974 0.335 0.264- 160 1.42 5 1.42 11 1.42
158 0.849 0.339 0.722- 159 1.42 162 1.42 168 1.42
159 0.765 0.339 0.722- 158 1.42 111 1.42 113 1.42
160 0.890 0.335 0.264- 157 1.42 166 1.42 164 1.42
161 0.765 0.376 0.271- 166 1.42 105 1.42 117 1.42
162 0.890 0.298 0.717- 165 1.42 170 1.42 158 1.42
163 0.974 0.380 0.714- 168 1.42 3 1.42 15 1.42
164 0.849 0.294 0.270- 167 1.42 160 1.42 172 1.42
165 0.974 0.298 0.717- 162 1.42 17 1.42 3 1.42
166 0.849 0.376 0.271- 161 1.42 160 1.42 174 1.42
167 0.765 0.294 0.270- 164 1.42 105 1.42 123 1.42
168 0.890 0.380 0.714- 163 1.42 176 1.42 158 1.42
169 0.974 0.415 0.290- 174 1.42 21 1.42 5 1.42
170 0.849 0.259 0.698- 173 1.42 178 1.42 162 1.42
171 0.765 0.418 0.694- 176 1.42 127 1.42 111 1.42
172 0.890 0.255 0.289- 175 1.42 180 1.42 164 1.42
173 0.765 0.259 0.699- 170 1.42 113 1.42 129 1.42
174 0.890 0.415 0.290- 169 1.42 182 1.42 166 1.42
175 0.974 0.255 0.289- 172 1.42 27 1.42 11 1.42
176 0.849 0.419 0.694- 171 1.42 168 1.42 184 1.43
177 0.765 0.449 0.321- 182 1.42 133 1.42 117 1.42
178 0.890 0.225 0.668- 181 1.42 170 1.42 186 1.42
179 0.974 0.453 0.663- 184 1.42 31 1.42 15 1.42
180 0.849 0.221 0.321- 183 1.42 172 1.42 188 1.42
181 0.974 0.225 0.668- 178 1.42 17 1.42 33 1.42
182 0.849 0.449 0.321- 177 1.42 190 1.42 174 1.42
183 0.765 0.221 0.321- 180 1.42 123 1.42 139 1.42
184 0.890 0.453 0.663- 179 1.42 192 1.42 176 1.43
185 0.974 0.478 0.360- 190 1.42 21 1.42 37 1.42
186 0.849 0.196 0.627- 189 1.42 194 1.42 178 1.42
187 0.765 0.481 0.621- 143 1.42 192 1.42 127 1.43
188 0.890 0.194 0.363- 191 1.42 196 1.42 180 1.42
189 0.765 0.196 0.627- 186 1.42 145 1.42 129 1.42
190 0.890 0.478 0.361- 185 1.42 182 1.42 198 1.42
191 0.974 0.194 0.363- 188 1.42 27 1.42 43 1.42
192 0.849 0.481 0.622- 187 1.42 184 1.42 200 1.43
193 0.765 0.501 0.408- 198 1.41 133 1.43 149 1.44
194 0.890 0.176 0.578- 197 1.42 186 1.42 202 1.42
195 0.974 0.501 0.573- 200 1.42 47 1.42 31 1.42
196 0.849 0.175 0.413- 199 1.42 204 1.42 188 1.42
197 0.974 0.176 0.578- 194 1.42 33 1.42 49 1.42
198 0.849 0.500 0.408- 193 1.41 190 1.42 206 1.43
199 0.765 0.174 0.413- 196 1.42 155 1.42 139 1.42
200 0.890 0.502 0.573- 195 1.42 192 1.43 208 1.43
201 0.974 0.511 0.462- 206 1.41 47 1.42 37 1.43
202 0.849 0.166 0.524- 205 1.42 194 1.42 204 1.42
203 0.765 0.516 0.519- 208 1.43 143 1.44 149 1.45
204 0.890 0.165 0.467- 207 1.42 196 1.42 202 1.42
205 0.765 0.166 0.524- 202 1.42 145 1.42 155 1.42
206 0.890 0.512 0.462- 201 1.41 208 1.43 198 1.43
207 0.974 0.165 0.467- 204 1.42 43 1.42 49 1.42
208 0.849 0.514 0.519- 206 1.43 200 1.43 203 1.43
209 0.450 0.612 0.424- 219 2.57 217 2.57 216 2.61 215 2.62 211 2.63 210 2.69
210 0.369 0.631 0.526- 212 2.48 211 2.52 220 2.60 213 2.60 209 2.69 217 2.74
211 0.373 0.687 0.440- 212 2.50 220 2.52 210 2.52 223 2.62 218 2.62 209 2.63 219 2.63 214 2.66
212 0.303 0.704 0.537- 210 2.48 211 2.50 220 2.54 214 2.57 224 2.63 213 2.64
213 0.387 0.673 0.628- 225 2.52 220 2.53 221 2.56 210 2.60 212 2.64
214 0.298 0.764 0.455- 224 2.50 226 2.50 223 2.54 212 2.57 222 2.61 211 2.66
215 0.521 0.649 0.331- 218 2.50 219 2.52 228 2.54 209 2.62 216 2.68
216 0.604 0.613 0.421- 219 2.55 217 2.57 209 2.61 229 2.61 227 2.67 215 2.68
217 0.530 0.628 0.521- 221 2.55 216 2.57 209 2.57 219 2.60 220 2.64 230 2.69 210 2.74 227 2.83
218 0.449 0.721 0.348- 215 2.50 219 2.55 228 2.55 223 2.56 232 2.56 222 2.57 211 2.62
219 0.527 0.686 0.434- 215 2.52 218 2.55 216 2.55 228 2.56 209 2.57 217 2.60 220 2.60 230 2.62
211 2.63 229 2.65 223 2.71 233 2.71
220 0.452 0.703 0.534- 211 2.52 213 2.53 212 2.54 225 2.55 221 2.55 210 2.60 219 2.60 223 2.61
224 2.64 217 2.64 234 2.72 230 2.74
221 0.537 0.672 0.620- 220 2.55 230 2.55 217 2.55 235 2.56 225 2.56 213 2.56 231 2.56
222 0.373 0.795 0.360- 223 2.51 232 2.56 218 2.57 226 2.58 214 2.61
223 0.447 0.763 0.448- 222 2.51 224 2.52 226 2.54 214 2.54 218 2.56 232 2.57 220 2.61 234 2.61
211 2.62 236 2.64 219 2.71 233 2.74
224 0.379 0.780 0.547- 214 2.50 226 2.51 223 2.52 225 2.60 234 2.62 212 2.63 237 2.63 220 2.64
225 0.461 0.745 0.635- 213 2.52 220 2.55 221 2.56 235 2.57 238 2.58 234 2.58 224 2.60
226 0.373 0.836 0.462- 214 2.50 224 2.51 223 2.54 222 2.58 237 2.61 236 2.63
227 0.696 0.632 0.516- 239 2.47 229 2.53 230 2.58 231 2.63 216 2.67 217 2.83
228 0.599 0.721 0.343- 215 2.54 218 2.55 233 2.55 232 2.56 219 2.56 240 2.56 229 2.60
229 0.683 0.687 0.431- 239 2.50 230 2.52 227 2.53 228 2.60 216 2.61 233 2.62 219 2.65 241 2.67
230 0.614 0.703 0.530- 229 2.52 231 2.52 239 2.53 235 2.55 221 2.55 227 2.58 233 2.61 219 2.62
242 2.62 217 2.69 234 2.74 220 2.74
231 0.688 0.674 0.621- 235 2.51 230 2.52 221 2.56 227 2.63 239 2.66
232 0.524 0.794 0.357- 222 2.56 218 2.56 228 2.56 240 2.56 233 2.57 223 2.57 236 2.59
233 0.608 0.763 0.444- 240 2.51 242 2.52 243 2.55 241 2.55 228 2.55 232 2.57 234 2.60 230 2.61
229 2.62 236 2.64 219 2.71 223 2.74
234 0.533 0.781 0.544- 238 2.51 236 2.52 237 2.53 244 2.53 235 2.58 225 2.58 233 2.60 223 2.61
224 2.62 242 2.63 220 2.72 230 2.74
235 0.612 0.745 0.630- 231 2.51 230 2.55 221 2.56 238 2.56 225 2.57 234 2.58 242 2.61
236 0.528 0.838 0.459- 237 2.51 244 2.51 234 2.52 232 2.59 226 2.63 233 2.64 223 2.64 243 2.64
237 0.460 0.854 0.557- 244 2.50 236 2.51 234 2.53 238 2.58 226 2.61 224 2.63
238 0.538 0.819 0.646- 234 2.51 235 2.56 225 2.58 237 2.58 244 2.59
239 0.762 0.705 0.523- 227 2.47 229 2.50 230 2.53 241 2.57 242 2.62 231 2.66
240 0.674 0.795 0.351- 233 2.51 228 2.56 232 2.56 241 2.59 243 2.59
241 0.758 0.765 0.441- 243 2.49 242 2.50 233 2.55 239 2.57 240 2.59 229 2.67
242 0.687 0.780 0.538- 241 2.50 243 2.51 233 2.52 235 2.61 239 2.62 230 2.62 234 2.63 244 2.64
243 0.683 0.836 0.454- 241 2.49 242 2.51 233 2.55 244 2.59 240 2.59 236 2.64
244 0.607 0.855 0.553- 237 2.50 236 2.51 234 2.53 238 2.59 243 2.59 242 2.64
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)
0.223548700 0.334981360 0.263734850
0.098618030 0.339327440 0.722169920
0.015110910 0.339327390 0.722131700
0.140011500 0.335003900 0.263742690
0.015003040 0.375923150 0.270536370
0.140093770 0.298267390 0.716797820
0.223608930 0.380107250 0.714446220
0.098570230 0.294030510 0.270100100
0.223593590 0.298214420 0.716859770
0.098543510 0.375926530 0.270457300
0.015079230 0.294021250 0.270117110
0.140043510 0.380155970 0.714464870
0.223441350 0.414642470 0.289728550
0.098670310 0.259321780 0.698397990
0.015049730 0.418717890 0.694416400
0.140090170 0.255312860 0.289453570
0.015126620 0.259324050 0.698405310
0.139961710 0.414694720 0.289611290
0.223626770 0.255297030 0.289436920
0.098621980 0.418716690 0.694458360
0.014987370 0.449355740 0.320205390
0.140158160 0.224668740 0.667967970
0.223665630 0.452840540 0.662773160
0.098659340 0.221153700 0.320908200
0.223642580 0.224643140 0.667983670
0.098542260 0.449361360 0.320126560
0.015135970 0.221135030 0.320910570
0.140097140 0.452903520 0.663017930
0.223515070 0.478166140 0.360448700
0.098700010 0.196446890 0.626944350
0.015019440 0.480982320 0.621863060
0.140162830 0.193637140 0.362804970
0.015183320 0.196445860 0.626957620
0.139970960 0.478098320 0.360360770
0.223641060 0.193643400 0.362817780
0.098619550 0.480972510 0.621890590
0.015149310 0.499301740 0.408595620
0.140168340 0.176379480 0.577864610
0.223536130 0.501752600 0.572952520
0.098710210 0.174567120 0.412664670
0.223706610 0.176378230 0.577877380
0.098485840 0.499266700 0.408569060
0.015171610 0.174567310 0.412663640
0.140055430 0.501264920 0.572937230
0.223336260 0.511865510 0.462421700
0.098692500 0.165644460 0.523576030
0.015201400 0.511752320 0.518621070
0.140181490 0.165037060 0.467359610
0.015209780 0.165648780 0.523578940
0.140144680 0.511101290 0.462441310
0.223700660 0.165033840 0.467363540
0.098462800 0.511716980 0.518617650
0.473631130 0.334934500 0.263845170
0.348548960 0.339156320 0.722482490
0.265065830 0.339249450 0.722287480
0.390048850 0.334926320 0.263738510
0.264978000 0.375872700 0.270519460
0.390081190 0.298098870 0.717132860
0.473599790 0.379877450 0.714957940
0.348575290 0.293970280 0.270013140
0.473616240 0.298032560 0.717236990
0.348543220 0.375817540 0.270518360
0.265070580 0.293996870 0.270022480
0.390011350 0.379966120 0.714736800
0.473490130 0.414528080 0.289861260
0.348643800 0.259204810 0.698590660
0.265085570 0.418546120 0.694251700
0.390092340 0.255256690 0.289430040
0.265083700 0.259266770 0.698507940
0.389989880 0.414506420 0.289842900
0.473646480 0.255235720 0.289462970
0.348572470 0.418408710 0.694338510
0.264828160 0.449205640 0.320374600
0.390152330 0.224579220 0.668075190
0.473524810 0.452131010 0.662678840
0.348654750 0.221132570 0.320921190
0.473646630 0.224550440 0.668082580
0.348333070 0.449012210 0.320514210
0.265114900 0.221145750 0.320915370
0.390076070 0.452455280 0.662640490
0.473041380 0.478156590 0.359499850
0.348679260 0.196414040 0.626993140
0.265024620 0.480978270 0.621667840
0.390156110 0.193612300 0.362831960
0.265154920 0.196432260 0.626985710
0.389588950 0.477963360 0.360283160
0.473630550 0.193575440 0.362820320
0.348637790 0.480709210 0.621547050
0.264940150 0.499949830 0.408250840
0.390160890 0.176361960 0.577891140
0.473340740 0.500467780 0.573127300
0.348697420 0.174545880 0.412686970
0.473709290 0.176348210 0.577883660
0.348108080 0.500302780 0.407735480
0.265147980 0.174562250 0.412680630
0.390206880 0.501624360 0.573295790
0.473671080 0.512295270 0.461599830
0.348677780 0.165622800 0.523600690
0.264664830 0.513633220 0.518832450
0.390175860 0.164988750 0.467374070
0.265188340 0.165635920 0.523602600
0.389868810 0.513794100 0.461385030
0.473703940 0.164961350 0.467362090
0.348641970 0.515763730 0.519270960
0.723653460 0.334958290 0.264055300
0.598619100 0.339043140 0.722760640
0.515115090 0.339052010 0.722813370
0.640084910 0.334947310 0.264063270
0.515070470 0.375784480 0.270725050
0.640152230 0.298034960 0.717183540
0.723702330 0.379932000 0.714503710
0.598599440 0.293952170 0.270197810
0.723688810 0.298078760 0.717052320
0.598659210 0.375801550 0.270905690
0.515137990 0.293945090 0.270123470
0.640109950 0.379869350 0.714790290
0.723677130 0.414557860 0.290271110
0.598679930 0.259123290 0.698676460
0.515065360 0.418213280 0.694544390
0.640109090 0.255234530 0.289510110
0.515110190 0.259137100 0.698694410
0.640190680 0.414552630 0.290168050
0.723656220 0.255249140 0.289517950
0.598636330 0.418191860 0.694424660
0.514816650 0.449232230 0.320240050
0.640183040 0.224535810 0.668086970
0.723588440 0.452344810 0.662296290
0.598646580 0.221062430 0.320913070
0.723682520 0.224545100 0.668065400
0.598872980 0.449333530 0.320362710
0.515115040 0.221077500 0.320919810
0.640165780 0.452076550 0.662404040
0.723892220 0.478379490 0.360433470
0.598699090 0.196365250 0.627005710
0.514938390 0.479620130 0.620905290
0.640158840 0.193530710 0.362795690
0.515159850 0.196381520 0.627008770
0.640451960 0.478608080 0.359381570
0.723644220 0.193543120 0.362795210
0.598774040 0.479595220 0.620721930
0.514293430 0.501561970 0.406095510
0.640170780 0.176317160 0.577893500
0.723412530 0.501630510 0.573013830
0.598699710 0.174452210 0.412660700
0.723733360 0.176325930 0.577884460
0.598882920 0.502345190 0.405662570
0.515145050 0.174473910 0.412662780
0.640276650 0.500562050 0.572840930
0.723818100 0.514915890 0.461298000
0.598686340 0.165568110 0.523599050
0.515020810 0.513867330 0.519394360
0.640174860 0.164927390 0.467362000
0.515191360 0.165585900 0.523600740
0.639527510 0.514039690 0.461264110
0.723711570 0.164944520 0.467353570
0.598536400 0.514047850 0.519358450
0.973581340 0.335003320 0.263831760
0.848660560 0.339228210 0.722177460
0.765183950 0.339148170 0.722322750
0.890066000 0.334979600 0.263891360
0.765112840 0.375838480 0.270913440
0.890167490 0.298209350 0.716813180
0.973645320 0.380140430 0.714379400
0.848615260 0.293998090 0.270134460
0.973667600 0.298260960 0.716764670
0.848624590 0.375870690 0.270810970
0.765132280 0.293986730 0.270188620
0.890072410 0.380090900 0.714304260
0.973547170 0.414677310 0.289776570
0.848722800 0.259237160 0.698489840
0.765118970 0.418357520 0.694030980
0.890108320 0.255277080 0.289453750
0.765162770 0.259185110 0.698568060
0.890086000 0.414630490 0.290008390
0.973640160 0.255292280 0.289457740
0.848600770 0.418500730 0.694044780
0.765202800 0.449141320 0.320851110
0.890192080 0.224617290 0.667994900
0.973543150 0.452901760 0.662968520
0.848674770 0.221114490 0.320911210
0.973678160 0.224654250 0.667969420
0.848679050 0.449221750 0.320661940
0.765134400 0.221087550 0.320924440
0.889966530 0.452830810 0.662627480
0.973580370 0.478104410 0.360472560
0.848717140 0.196397210 0.626977660
0.764929270 0.480635010 0.621160450
0.890173400 0.193598130 0.362794280
0.765187930 0.196378430 0.627004340
0.890026330 0.478170950 0.360662640
0.973660950 0.193622320 0.362800470
0.848588890 0.480957860 0.621509960
0.765426510 0.500721900 0.407915170
0.890183580 0.176372450 0.577857190
0.973588090 0.501293090 0.572912970
0.848710960 0.174507320 0.412647270
0.973727940 0.176378310 0.577860370
0.848555070 0.500031600 0.408403140
0.765157500 0.174469980 0.412651640
0.890078370 0.501760810 0.572872030
0.973517260 0.511182870 0.462454420
0.848704030 0.165625760 0.523569090
0.764992630 0.515949540 0.519176950
0.890195100 0.165014480 0.467343040
0.765213950 0.165595420 0.523586970
0.890319030 0.511962290 0.462463930
0.973720940 0.165041880 0.467347400
0.848948630 0.513663010 0.518774580
0.450302290 0.612280130 0.423801740
0.368832480 0.630923270 0.525743680
0.372664220 0.687030120 0.440256630
0.302868400 0.704097280 0.537278600
0.386652450 0.672588460 0.628480280
0.298239200 0.764474440 0.454668120
0.520676910 0.649308150 0.330704980
0.603835670 0.613067570 0.421358980
0.529746860 0.627526410 0.521202360
0.448586110 0.720831020 0.347504020
0.527175560 0.685649650 0.433722440
0.452344720 0.703239030 0.534065140
0.536919170 0.672132480 0.619966310
0.373139620 0.794581640 0.359547480
0.447240310 0.763130640 0.448375250
0.378670220 0.779990960 0.547356470
0.461393670 0.745048110 0.634519840
0.373313670 0.835873450 0.462329920
0.696024840 0.631601050 0.516057270
0.598510270 0.721106780 0.343373730
0.682718370 0.687498370 0.430667570
0.613558740 0.703216710 0.529547280
0.687665290 0.673736440 0.620504000
0.523510310 0.794418630 0.356898640
0.608212710 0.763262810 0.443809000
0.532685310 0.781427020 0.543508400
0.612469440 0.745421450 0.630309080
0.528162280 0.837781440 0.458727330
0.459818020 0.854207330 0.557127250
0.537807990 0.818850580 0.645501230
0.762208120 0.704551220 0.523134830
0.674112190 0.794710970 0.350900870
0.757844860 0.765387720 0.440652400
0.687104240 0.779874010 0.538084600
0.683228180 0.836296780 0.454067440
0.606547280 0.854530530 0.552568050
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)
0.22354870 0.33498136 0.26373485
0.09861803 0.33932744 0.72216992
0.01511091 0.33932739 0.72213170
0.14001150 0.33500390 0.26374269
0.01500304 0.37592315 0.27053637
0.14009377 0.29826739 0.71679782
0.22360893 0.38010725 0.71444622
0.09857023 0.29403051 0.27010010
0.22359359 0.29821442 0.71685977
0.09854351 0.37592653 0.27045730
0.01507923 0.29402125 0.27011711
0.14004351 0.38015597 0.71446487
0.22344135 0.41464247 0.28972855
0.09867031 0.25932178 0.69839799
0.01504973 0.41871789 0.69441640
0.14009017 0.25531286 0.28945357
0.01512662 0.25932405 0.69840531
0.13996171 0.41469472 0.28961129
0.22362677 0.25529703 0.28943692
0.09862198 0.41871669 0.69445836
0.01498737 0.44935574 0.32020539
0.14015816 0.22466874 0.66796797
0.22366563 0.45284054 0.66277316
0.09865934 0.22115370 0.32090820
0.22364258 0.22464314 0.66798367
0.09854226 0.44936136 0.32012656
0.01513597 0.22113503 0.32091057
0.14009714 0.45290352 0.66301793
0.22351507 0.47816614 0.36044870
0.09870001 0.19644689 0.62694435
0.01501944 0.48098232 0.62186306
0.14016283 0.19363714 0.36280497
0.01518332 0.19644586 0.62695762
0.13997096 0.47809832 0.36036077
0.22364106 0.19364340 0.36281778
0.09861955 0.48097251 0.62189059
0.01514931 0.49930174 0.40859562
0.14016834 0.17637948 0.57786461
0.22353613 0.50175260 0.57295252
0.09871021 0.17456712 0.41266467
0.22370661 0.17637823 0.57787738
0.09848584 0.49926670 0.40856906
0.01517161 0.17456731 0.41266364
0.14005543 0.50126492 0.57293723
0.22333626 0.51186551 0.46242170
0.09869250 0.16564446 0.52357603
0.01520140 0.51175232 0.51862107
0.14018149 0.16503706 0.46735961
0.01520978 0.16564878 0.52357894
0.14014468 0.51110129 0.46244131
0.22370066 0.16503384 0.46736354
0.09846280 0.51171698 0.51861765
0.47363113 0.33493450 0.26384517
0.34854896 0.33915632 0.72248249
0.26506583 0.33924945 0.72228748
0.39004885 0.33492632 0.26373851
0.26497800 0.37587270 0.27051946
0.39008119 0.29809887 0.71713286
0.47359979 0.37987745 0.71495794
0.34857529 0.29397028 0.27001314
0.47361624 0.29803256 0.71723699
0.34854322 0.37581754 0.27051836
0.26507058 0.29399687 0.27002248
0.39001135 0.37996612 0.71473680
0.47349013 0.41452808 0.28986126
0.34864380 0.25920481 0.69859066
0.26508557 0.41854612 0.69425170
0.39009234 0.25525669 0.28943004
0.26508370 0.25926677 0.69850794
0.38998988 0.41450642 0.28984290
0.47364648 0.25523572 0.28946297
0.34857247 0.41840871 0.69433851
0.26482816 0.44920564 0.32037460
0.39015233 0.22457922 0.66807519
0.47352481 0.45213101 0.66267884
0.34865475 0.22113257 0.32092119
0.47364663 0.22455044 0.66808258
0.34833307 0.44901221 0.32051421
0.26511490 0.22114575 0.32091537
0.39007607 0.45245528 0.66264049
0.47304138 0.47815659 0.35949985
0.34867926 0.19641404 0.62699314
0.26502462 0.48097827 0.62166784
0.39015611 0.19361230 0.36283196
0.26515492 0.19643226 0.62698571
0.38958895 0.47796336 0.36028316
0.47363055 0.19357544 0.36282032
0.34863779 0.48070921 0.62154705
0.26494015 0.49994983 0.40825084
0.39016089 0.17636196 0.57789114
0.47334074 0.50046778 0.57312730
0.34869742 0.17454588 0.41268697
0.47370929 0.17634821 0.57788366
0.34810808 0.50030278 0.40773548
0.26514798 0.17456225 0.41268063
0.39020688 0.50162436 0.57329579
0.47367108 0.51229527 0.46159983
0.34867778 0.16562280 0.52360069
0.26466483 0.51363322 0.51883245
0.39017586 0.16498875 0.46737407
0.26518834 0.16563592 0.52360260
0.38986881 0.51379410 0.46138503
0.47370394 0.16496135 0.46736209
0.34864197 0.51576373 0.51927096
0.72365346 0.33495829 0.26405530
0.59861910 0.33904314 0.72276064
0.51511509 0.33905201 0.72281337
0.64008491 0.33494731 0.26406327
0.51507047 0.37578448 0.27072505
0.64015223 0.29803496 0.71718354
0.72370233 0.37993200 0.71450371
0.59859944 0.29395217 0.27019781
0.72368881 0.29807876 0.71705232
0.59865921 0.37580155 0.27090569
0.51513799 0.29394509 0.27012347
0.64010995 0.37986935 0.71479029
0.72367713 0.41455786 0.29027111
0.59867993 0.25912329 0.69867646
0.51506536 0.41821328 0.69454439
0.64010909 0.25523453 0.28951011
0.51511019 0.25913710 0.69869441
0.64019068 0.41455263 0.29016805
0.72365622 0.25524914 0.28951795
0.59863633 0.41819186 0.69442466
0.51481665 0.44923223 0.32024005
0.64018304 0.22453581 0.66808697
0.72358844 0.45234481 0.66229629
0.59864658 0.22106243 0.32091307
0.72368252 0.22454510 0.66806540
0.59887298 0.44933353 0.32036271
0.51511504 0.22107750 0.32091981
0.64016578 0.45207655 0.66240404
0.72389222 0.47837949 0.36043347
0.59869909 0.19636525 0.62700571
0.51493839 0.47962013 0.62090529
0.64015884 0.19353071 0.36279569
0.51515985 0.19638152 0.62700877
0.64045196 0.47860808 0.35938157
0.72364422 0.19354312 0.36279521
0.59877404 0.47959522 0.62072193
0.51429343 0.50156197 0.40609551
0.64017078 0.17631716 0.57789350
0.72341253 0.50163051 0.57301383
0.59869971 0.17445221 0.41266070
0.72373336 0.17632593 0.57788446
0.59888292 0.50234519 0.40566257
0.51514505 0.17447391 0.41266278
0.64027665 0.50056205 0.57284093
0.72381810 0.51491589 0.46129800
0.59868634 0.16556811 0.52359905
0.51502081 0.51386733 0.51939436
0.64017486 0.16492739 0.46736200
0.51519136 0.16558590 0.52360074
0.63952751 0.51403969 0.46126411
0.72371157 0.16494452 0.46735357
0.59853640 0.51404785 0.51935845
0.97358134 0.33500332 0.26383176
0.84866056 0.33922821 0.72217746
0.76518395 0.33914817 0.72232275
0.89006600 0.33497960 0.26389136
0.76511284 0.37583848 0.27091344
0.89016749 0.29820935 0.71681318
0.97364532 0.38014043 0.71437940
0.84861526 0.29399809 0.27013446
0.97366760 0.29826096 0.71676467
0.84862459 0.37587069 0.27081097
0.76513228 0.29398673 0.27018862
0.89007241 0.38009090 0.71430426
0.97354717 0.41467731 0.28977657
0.84872280 0.25923716 0.69848984
0.76511897 0.41835752 0.69403098
0.89010832 0.25527708 0.28945375
0.76516277 0.25918511 0.69856806
0.89008600 0.41463049 0.29000839
0.97364016 0.25529228 0.28945774
0.84860077 0.41850073 0.69404478
0.76520280 0.44914132 0.32085111
0.89019208 0.22461729 0.66799490
0.97354315 0.45290176 0.66296852
0.84867477 0.22111449 0.32091121
0.97367816 0.22465425 0.66796942
0.84867905 0.44922175 0.32066194
0.76513440 0.22108755 0.32092444
0.88996653 0.45283081 0.66262748
0.97358037 0.47810441 0.36047256
0.84871714 0.19639721 0.62697766
0.76492927 0.48063501 0.62116045
0.89017340 0.19359813 0.36279428
0.76518793 0.19637843 0.62700434
0.89002633 0.47817095 0.36066264
0.97366095 0.19362232 0.36280047
0.84858889 0.48095786 0.62150996
0.76542651 0.50072190 0.40791517
0.89018358 0.17637245 0.57785719
0.97358809 0.50129309 0.57291297
0.84871096 0.17450732 0.41264727
0.97372794 0.17637831 0.57786037
0.84855507 0.50003160 0.40840314
0.76515750 0.17446998 0.41265164
0.89007837 0.50176081 0.57287203
0.97351726 0.51118287 0.46245442
0.84870403 0.16562576 0.52356909
0.76499263 0.51594954 0.51917695
0.89019510 0.16501448 0.46734304
0.76521395 0.16559542 0.52358697
0.89031903 0.51196229 0.46246393
0.97372094 0.16504188 0.46734740
0.84894863 0.51366301 0.51877458
0.45030229 0.61228013 0.42380174
0.36883248 0.63092327 0.52574368
0.37266422 0.68703012 0.44025663
0.30286840 0.70409728 0.53727860
0.38665245 0.67258846 0.62848028
0.29823920 0.76447444 0.45466812
0.52067691 0.64930815 0.33070498
0.60383567 0.61306757 0.42135898
0.52974686 0.62752641 0.52120236
0.44858611 0.72083102 0.34750402
0.52717556 0.68564965 0.43372244
0.45234472 0.70323903 0.53406514
0.53691917 0.67213248 0.61996631
0.37313962 0.79458164 0.35954748
0.44724031 0.76313064 0.44837525
0.37867022 0.77999096 0.54735647
0.46139367 0.74504811 0.63451984
0.37331367 0.83587345 0.46232992
0.69602484 0.63160105 0.51605727
0.59851027 0.72110678 0.34337373
0.68271837 0.68749837 0.43066757
0.61355874 0.70321671 0.52954728
0.68766529 0.67373644 0.62050400
0.52351031 0.79441863 0.35689864
0.60821271 0.76326281 0.44380900
0.53268531 0.78142702 0.54350840
0.61246944 0.74542145 0.63030908
0.52816228 0.83778144 0.45872733
0.45981802 0.85420733 0.55712725
0.53780799 0.81885058 0.64550123
0.76220812 0.70455122 0.52313483
0.67411219 0.79471097 0.35090087
0.75784486 0.76538772 0.44065240
0.68710424 0.77987401 0.53808460
0.68322818 0.83629678 0.45406744
0.60654728 0.85453053 0.55256805
position of ions in cartesian coordinates (Angst):
3.80032790 10.04944080 5.80216670
1.67650651 10.17982320 15.88773824
0.25688547 10.17982170 15.88689740
2.38019550 10.05011700 5.80233918
0.25505168 11.27769450 5.95180014
2.38159409 8.94802170 15.76955204
3.80135181 11.40321750 15.71781684
1.67569391 8.82091530 5.94220220
3.80109103 8.94643260 15.77091494
1.67523967 11.27779590 5.95006060
0.25634691 8.82063750 5.94257642
2.38073967 11.40467910 15.71822714
3.79850295 12.43927410 6.37402810
1.67739527 7.77965340 15.36475578
0.25584541 12.56153670 15.27716080
2.38153289 7.65938580 6.36797854
0.25715254 7.77972150 15.36491682
2.37934907 12.44084160 6.37144838
3.80165509 7.65891090 6.36761224
1.67657366 12.56150070 15.27808392
0.25478529 13.48067220 7.04451858
2.38268872 6.74006220 14.69529534
3.80231571 13.58521620 14.58100952
1.67720878 6.63461100 7.05998040
3.80192386 6.73929420 14.69564074
1.67521842 13.48084080 7.04278432
0.25731149 6.63405090 7.06003254
2.38165138 13.58710560 14.58639446
3.79975619 14.34498420 7.92987140
1.67790017 5.89340670 13.79277570
0.25533048 14.42946960 13.68098732
2.38276811 5.80911420 7.98170934
0.25811644 5.89337580 13.79306764
2.37950632 14.34294960 7.92793694
3.80189802 5.80930200 7.98199116
1.67653235 14.42917530 13.68159298
0.25753827 14.97905220 8.98910364
2.38286178 5.29138440 12.71302142
3.80011421 15.05257800 12.60495544
1.67807357 5.23701360 9.07862274
3.80301237 5.29134690 12.71330236
1.67425928 14.97800100 8.98851932
0.25791737 5.23701930 9.07860008
2.38094231 15.03794760 12.60461906
3.79671642 15.35596530 10.17327740
1.67777250 4.96933380 11.51867266
0.25842380 15.35256960 11.40966354
2.38308533 4.95111180 10.28191142
0.25856626 4.96946340 11.51873668
2.38245956 15.33303870 10.17370882
3.80291122 4.95101520 10.28199788
1.67386760 15.35150940 11.40958830
8.05172921 10.04803500 5.80459374
5.92533232 10.17468960 15.89461478
4.50611911 10.17748350 15.89032456
6.63083045 10.04778960 5.80224722
4.50462600 11.27618100 5.95142812
6.63138023 8.94296610 15.77692292
8.05119643 11.39632350 15.72907468
5.92577993 8.81910840 5.94028908
8.05147608 8.94097680 15.77921378
5.92523474 11.27452620 5.95140392
4.50619986 8.81990610 5.94049456
6.63019295 11.39898360 15.72420960
8.04933221 12.43584240 6.37694772
5.92694460 7.77614430 15.36899452
4.50645469 12.55638360 15.27353740
6.63156978 7.65770070 6.36746088
4.50642290 7.77800310 15.36717468
6.62982796 12.43519260 6.37654380
8.05199016 7.65707160 6.36818534
5.92573199 12.55226130 15.27544722
4.50207872 13.47616920 7.04824120
6.63258961 6.73737660 14.69765418
8.04992177 13.56393030 14.57893448
5.92713075 6.63397710 7.06026618
8.05199271 6.73651320 14.69781676
5.92166219 13.47036630 7.05131262
4.50695330 6.63437250 7.06013814
6.63129319 13.57365840 14.57809078
8.04170346 14.34469770 7.90899670
5.92754742 5.89242120 13.79384908
4.50541854 14.42934810 13.67669248
6.63265387 5.80836900 7.98230312
4.50763364 5.89296780 13.79368562
6.62301215 14.33890080 7.92622952
8.05171935 5.80726320 7.98204704
5.92684243 14.42127630 13.67403510
4.50398255 14.99849490 8.98151848
6.63273513 5.29085880 12.71360508
8.04679258 15.01403340 12.60880060
5.92785614 5.23637640 9.07911334
8.05305793 5.29044630 12.71344052
5.91783736 15.00908340 8.97018056
4.50751566 5.23686750 9.07897386
6.63351696 15.04873080 12.61250738
8.05240836 15.36885810 10.15519626
5.92752226 4.96868400 11.51921518
4.49930211 15.40899660 11.41431390
6.63298962 4.94966250 10.28222954
4.50820178 4.96907760 11.51925720
6.62776977 15.41382300 10.15047066
8.05296698 4.94884050 10.28196598
5.92691349 15.47291190 11.42396112
12.30210882 10.04874870 5.80921660
10.17652470 10.17129420 15.90073408
8.75695653 10.17156030 15.90189414
10.88144347 10.04841930 5.80939194
8.75619799 11.27353440 5.95595110
10.88258791 8.94104880 15.77803788
12.30293961 11.39796000 15.71908162
10.17619048 8.81856510 5.94435182
12.30270977 8.94236280 15.77515104
10.17720657 11.27404650 5.95992518
8.75734583 8.81835270 5.94271634
10.88186915 11.39608050 15.72538638
12.30251121 12.43673580 6.38596442
10.17755881 7.77369870 15.37088212
8.75611112 12.54639840 15.27997658
10.88185453 7.65703590 6.36922242
8.75687323 7.77411300 15.37127702
10.88324156 12.43657890 6.38369710
12.30215574 7.65747420 6.36939490
10.17681761 12.54575580 15.27734252
8.75188305 13.47696690 7.04528110
10.88311168 6.73607430 14.69791334
12.30100348 13.57034430 14.57051838
10.17699186 6.63187290 7.06008754
12.30260284 6.73635300 14.69743880
10.18084066 13.48000590 7.04797962
8.75695568 6.63232500 7.06023582
10.88281826 13.56229650 14.57288888
12.30616774 14.35138470 7.92953634
10.17788453 5.89095750 13.79412562
8.75395263 14.38860390 13.65991638
10.88270028 5.80592130 7.98150518
8.75771745 5.89144560 13.79419294
10.88768332 14.35824240 7.90639454
12.30195174 5.80629360 7.98149462
10.17915868 14.38785660 13.65588246
8.74298831 15.04685910 8.93410122
10.88290326 5.28951480 12.71365700
12.29801301 15.04891530 12.60630426
10.17789507 5.23356630 9.07853540
12.30346712 5.28977790 12.71345812
10.18100964 15.07035570 8.92457654
8.75746585 5.23421730 9.07858116
10.88470305 15.01686150 12.60250046
12.30490770 15.44747670 10.14855600
10.17766778 4.96704330 11.51917910
8.75535377 15.41601990 11.42667592
10.88297262 4.94782170 10.28196400
8.75825312 4.96757700 11.51921628
10.87196767 15.42119070 10.14781042
12.30309669 4.94833560 10.28177854
10.17511880 15.42143550 11.42588590
16.55088278 10.05009960 5.80429872
14.42722952 10.17684630 15.88790412
13.00812715 10.17444510 15.89110050
15.13112200 10.04938800 5.80560992
13.00691828 11.27515440 5.96009568
15.13284733 8.94628050 15.76988996
16.55197044 11.40421290 15.71634680
14.42645942 8.81994270 5.94295812
16.55234920 8.94782880 15.76882274
14.42661803 11.27612070 5.95784134
13.00724876 8.81960190 5.94414964
15.13123097 11.40272700 15.71469372
16.55030189 12.44031930 6.37508454
14.42828760 7.77711480 15.36677648
13.00702249 12.55072560 15.26868156
15.13184144 7.65831240 6.36798250
13.00776709 7.77555330 15.36849732
15.13146200 12.43891470 6.38018458
16.55188272 7.65876840 6.36807028
14.42621309 12.55502190 15.26898516
13.00844760 13.47423960 7.05872442
15.13326536 6.73851870 14.69588780
16.55023355 13.58705280 14.58530744
14.42747109 6.63343470 7.06004662
16.55252872 6.73962750 14.69532724
14.42754385 13.47665250 7.05456268
13.00728480 6.63262650 7.06033768
15.12943101 13.58492430 14.57780456
16.55086629 14.34313230 7.93039632
14.42819138 5.89191630 13.79350852
13.00379759 14.41905030 13.66552990
15.13294780 5.80794390 7.98147416
13.00819481 5.89135290 13.79409548
15.13044761 14.34512850 7.93457808
16.55223615 5.80866960 7.98161034
14.42601113 14.42873580 13.67321912
13.01225067 15.02165700 8.97413374
15.13312086 5.29117350 12.71285818
16.55099753 15.03879270 12.60408534
14.42808632 5.23521960 9.07823994
16.55337498 5.29134930 12.71292814
14.42543619 15.00094800 8.98486908
13.00767750 5.23409940 9.07833608
15.13133229 15.05282430 12.60318466
16.54979342 15.33548610 10.17399724
14.42796851 4.96877280 11.51851998
13.00487471 15.47848620 11.42189290
15.13331670 4.95043440 10.28154688
13.00863715 4.96786260 11.51891334
15.13542351 15.35886870 10.17420646
16.55325598 4.95125640 10.28164280
14.43212671 15.40989030 11.41304076
7.65513893 18.36840390 9.32363828
6.27015216 18.92769810 11.56636096
6.33529174 20.61090360 9.68564586
5.14876280 21.12291840 11.82012920
6.57309165 20.17765380 13.82656616
5.07006640 22.93423320 10.00269864
8.85150747 19.47924450 7.27550956
10.26520639 18.39202710 9.26989756
9.00569662 18.82579230 11.46645192
7.62596387 21.62493060 7.64508844
8.96198452 20.56948950 9.54189368
7.68986024 21.09717090 11.74943308
9.12762589 20.16397440 13.63925882
6.34337354 23.83744920 7.91004456
7.60308527 22.89391920 9.86425550
6.43739374 23.39972880 12.04184234
7.84369239 22.35144330 13.95943648
6.34633239 25.07620350 10.17125824
11.83242228 18.94803150 11.35325994
10.17467459 21.63320340 7.55422206
11.60621229 20.62495110 9.47468654
10.43049858 21.09650130 11.65004016
11.69030993 20.21209320 13.65108800
8.89967527 23.83255890 7.85177008
10.33961607 22.89788430 9.76379800
9.05565027 23.44281060 11.95718480
10.41198048 22.36264350 13.86679976
8.97875876 25.13344320 10.09200126
7.81690634 25.62621990 12.25679950
9.14273583 24.56551740 14.20102706
12.95753804 21.13653660 11.50896626
11.45990723 23.84132910 7.71981914
12.88336262 22.96163160 9.69435280
11.68077208 23.39622030 11.83786120
11.61487906 25.08890340 9.98948368
10.31130376 25.63591590 12.15649710
--------------------------------------------------------------------------------------------------------
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 1334747. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 32896. 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 1709
Maximum index for augmentation-charges 1827 (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 : 2007
total energy-change (2. order) : 0.9758928E+04 (-0.5550578E+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 = 290824.80761637
-Hartree energ DENC = -373155.27213737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4807.86364703
PAW double counting = 79041.96602680 -78629.86738048
entropy T*S EENTRO = 0.00483022
eigenvalues EBANDS = -12215.68663313
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9758.92816617 eV
energy without entropy = 9758.92333595 energy(sigma->0) = 9758.92655609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2187
total energy-change (2. order) :-0.1058847E+05 (-0.1022292E+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 = 290824.80761637
-Hartree energ DENC = -373155.27213737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4807.86364703
PAW double counting = 79041.96602680 -78629.86738048
entropy T*S EENTRO = 0.04286750
eigenvalues EBANDS = -22804.18992351
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.53708693 eV
energy without entropy = -829.57995443 energy(sigma->0) = -829.55137610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1854
total energy-change (2. order) :-0.1478495E+04 (-0.1432546E+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 = 290824.80761637
-Hartree energ DENC = -373155.27213737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4807.86364703
PAW double counting = 79041.96602680 -78629.86738048
entropy T*S EENTRO = -0.12971123
eigenvalues EBANDS = -24282.51262132
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2308.03236348 eV
energy without entropy = -2307.90265224 energy(sigma->0) = -2307.98912640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1917
total energy-change (2. order) :-0.6448277E+02 (-0.6198497E+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 = 290824.80761637
-Hartree energ DENC = -373155.27213737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4807.86364703
PAW double counting = 79041.96602680 -78629.86738048
entropy T*S EENTRO = -0.12215136
eigenvalues EBANDS = -24347.00295301
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2372.51513529 eV
energy without entropy = -2372.39298394 energy(sigma->0) = -2372.47441817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2124
total energy-change (2. order) :-0.2444932E+01 (-0.2349584E+01)
number of electron 1336.0000448 magnetization
augmentation part 190.1333831 magnetization
Broyden mixing:
rms(total) = 0.10110E+02 rms(broyden)= 0.10108E+02
rms(prec ) = 0.11390E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -373155.27213737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4807.86364703
PAW double counting = 79041.96602680 -78629.86738048
entropy T*S EENTRO = -0.21559754
eigenvalues EBANDS = -24349.35443911
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2374.96006758 eV
energy without entropy = -2374.74447004 energy(sigma->0) = -2374.88820173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.9103057E+03 (-0.1889086E+03)
number of electron 1336.0000301 magnetization
augmentation part 258.6035161 magnetization
Broyden mixing:
rms(total) = 0.21147E+02 rms(broyden)= 0.21143E+02
rms(prec ) = 0.28474E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1102
0.1102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -372875.68284541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4824.51942980
PAW double counting = 99823.65019201 -99579.43754298
entropy T*S EENTRO = 0.15713155
eigenvalues EBANDS = -25388.39192507
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3285.26574701 eV
energy without entropy = -3285.42287856 energy(sigma->0) = -3285.31812420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2115
total energy-change (2. order) : 0.1024120E+04 (-0.3523669E+02)
number of electron 1336.0000444 magnetization
augmentation part 224.1702735 magnetization
Broyden mixing:
rms(total) = 0.77763E+01 rms(broyden)= 0.77754E+01
rms(prec ) = 0.91923E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4423
0.6351 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -374163.21025527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4839.12128605
PAW double counting = 105936.56702647 -105653.06007682
entropy T*S EENTRO = -0.04532509
eigenvalues EBANDS = -23130.43854607
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2261.14607763 eV
energy without entropy = -2261.10075254 energy(sigma->0) = -2261.13096927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1746
total energy-change (2. order) :-0.5902133E+02 (-0.3446588E+02)
number of electron 1336.0000396 magnetization
augmentation part 210.1822362 magnetization
Broyden mixing:
rms(total) = 0.12676E+02 rms(broyden)= 0.12676E+02
rms(prec ) = 0.13658E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5111
1.0972 0.2403 0.1957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -374623.07814149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4867.91780746
PAW double counting = 117421.56807533 -117109.53520215
entropy T*S EENTRO = -0.02376883
eigenvalues EBANDS = -22786.93598724
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2320.16740384 eV
energy without entropy = -2320.14363501 energy(sigma->0) = -2320.15948089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1863
total energy-change (2. order) : 0.6976770E+02 (-0.1506539E+02)
number of electron 1336.0000442 magnetization
augmentation part 204.7703917 magnetization
Broyden mixing:
rms(total) = 0.76549E+01 rms(broyden)= 0.76545E+01
rms(prec ) = 0.86144E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5350
1.3829 0.2245 0.2662 0.2662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -375514.40650913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4885.81992326
PAW double counting = 129333.58676680 -129019.75890673
entropy T*S EENTRO = -0.10580302
eigenvalues EBANDS = -21845.45498772
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2250.39970346 eV
energy without entropy = -2250.29390044 energy(sigma->0) = -2250.36443579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1854
total energy-change (2. order) :-0.1497141E+02 (-0.1012498E+02)
number of electron 1336.0000396 magnetization
augmentation part 202.5619723 magnetization
Broyden mixing:
rms(total) = 0.73710E+01 rms(broyden)= 0.73705E+01
rms(prec ) = 0.95721E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5553
1.6729 0.3701 0.3701 0.2069 0.1566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -375699.07025090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4892.95956046
PAW double counting = 136396.83388903 -136090.65950316
entropy T*S EENTRO = -0.11469468
eigenvalues EBANDS = -21675.23992750
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2265.37111367 eV
energy without entropy = -2265.25641899 energy(sigma->0) = -2265.33288211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1926
total energy-change (2. order) : 0.7021052E+02 (-0.6746710E+01)
number of electron 1336.0000411 magnetization
augmentation part 202.6649226 magnetization
Broyden mixing:
rms(total) = 0.43728E+01 rms(broyden)= 0.43720E+01
rms(prec ) = 0.49678E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5332
1.8077 0.4026 0.4026 0.2258 0.2258 0.1347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376159.91131255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4897.27191032
PAW double counting = 142868.41374520 -142575.30889907
entropy T*S EENTRO = 0.09379581
eigenvalues EBANDS = -21135.63964382
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2195.16059103 eV
energy without entropy = -2195.25438684 energy(sigma->0) = -2195.19185630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1818
total energy-change (2. order) : 0.1609647E+02 (-0.3741495E+01)
number of electron 1336.0000423 magnetization
augmentation part 202.2620907 magnetization
Broyden mixing:
rms(total) = 0.26287E+01 rms(broyden)= 0.26281E+01
rms(prec ) = 0.28929E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5473
1.9272 0.5253 0.5253 0.2677 0.2677 0.1831 0.1347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376215.31795064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4898.09321789
PAW double counting = 145754.10940309 -145469.25939978
entropy T*S EENTRO = 0.23691007
eigenvalues EBANDS = -21056.84611645
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2179.06412274 eV
energy without entropy = -2179.30103281 energy(sigma->0) = -2179.14309276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1998
total energy-change (2. order) : 0.1078212E+01 (-0.1242769E+01)
number of electron 1336.0000454 magnetization
augmentation part 203.1835269 magnetization
Broyden mixing:
rms(total) = 0.24307E+01 rms(broyden)= 0.24305E+01
rms(prec ) = 0.27204E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5395
1.9608 0.6385 0.6385 0.2874 0.2874 0.1845 0.1845 0.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376233.10098724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4897.74215422
PAW double counting = 148073.75999822 -147799.34546396
entropy T*S EENTRO = 0.26380021
eigenvalues EBANDS = -21027.22522528
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2177.98591074 eV
energy without entropy = -2178.24971095 energy(sigma->0) = -2178.07384414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1809
total energy-change (2. order) : 0.2076700E+01 (-0.7692062E+00)
number of electron 1336.0000407 magnetization
augmentation part 203.4105468 magnetization
Broyden mixing:
rms(total) = 0.19873E+01 rms(broyden)= 0.19871E+01
rms(prec ) = 0.22025E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5452
1.8894 0.8197 0.8197 0.3406 0.3406 0.2082 0.2082 0.1355 0.1450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376251.48703876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4897.10510886
PAW double counting = 149315.76985706 -149048.74078251
entropy T*S EENTRO = 0.18772533
eigenvalues EBANDS = -20998.66389333
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2175.90921026 eV
energy without entropy = -2176.09693559 energy(sigma->0) = -2175.97178537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1791
total energy-change (2. order) : 0.4433501E+00 (-0.5148285E+00)
number of electron 1336.0000427 magnetization
augmentation part 203.6253983 magnetization
Broyden mixing:
rms(total) = 0.16562E+01 rms(broyden)= 0.16561E+01
rms(prec ) = 0.18787E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5774
1.4649 1.4649 1.1057 0.3928 0.3928 0.2427 0.2427 0.1877 0.1362 0.1433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376270.38133176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4895.96057542
PAW double counting = 149864.57178486 -149604.25620191
entropy T*S EENTRO = 0.08972039
eigenvalues EBANDS = -20971.37022027
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2175.46586018 eV
energy without entropy = -2175.55558057 energy(sigma->0) = -2175.49576698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.3421436E+00 (-0.4699337E+00)
number of electron 1336.0000433 magnetization
augmentation part 204.5679108 magnetization
Broyden mixing:
rms(total) = 0.16519E+01 rms(broyden)= 0.16518E+01
rms(prec ) = 0.19520E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5937
1.7694 1.7694 0.8849 0.4458 0.3696 0.3696 0.2577 0.1946 0.1946 0.1375
0.1375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376311.00867594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4895.14327628
PAW double counting = 150541.27029898 -150289.22074638
entropy T*S EENTRO = 0.19605603
eigenvalues EBANDS = -20922.10802580
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2175.80800374 eV
energy without entropy = -2176.00405976 energy(sigma->0) = -2175.87335575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1899
total energy-change (2. order) : 0.5426890E+00 (-0.4915586E+00)
number of electron 1336.0000420 magnetization
augmentation part 205.2796623 magnetization
Broyden mixing:
rms(total) = 0.16572E+01 rms(broyden)= 0.16570E+01
rms(prec ) = 0.19710E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5989
1.8594 1.8594 0.8111 0.8111 0.3829 0.3829 0.2420 0.2137 0.2137 0.1405
0.1405 0.1293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376353.18757281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4895.83897627
PAW double counting = 151539.04991900 -151292.12221070
entropy T*S EENTRO = 0.31101351
eigenvalues EBANDS = -20875.07525312
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2175.26531476 eV
energy without entropy = -2175.57632827 energy(sigma->0) = -2175.36898593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1809
total energy-change (2. order) : 0.2185575E+01 (-0.3017648E+00)
number of electron 1336.0000429 magnetization
augmentation part 205.7238824 magnetization
Broyden mixing:
rms(total) = 0.10634E+01 rms(broyden)= 0.10632E+01
rms(prec ) = 0.12370E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6006
1.9730 1.9730 0.8871 0.8871 0.3906 0.3906 0.2845 0.2163 0.2163 0.1827
0.1458 0.1333 0.1275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376388.10707893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4897.17399839
PAW double counting = 152500.02227292 -152255.89660617
entropy T*S EENTRO = 0.17913953
eigenvalues EBANDS = -20836.37127883
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2173.07973999 eV
energy without entropy = -2173.25887952 energy(sigma->0) = -2173.13945317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1791
total energy-change (2. order) : 0.9204231E+00 (-0.1288446E+00)
number of electron 1336.0000427 magnetization
augmentation part 206.2636491 magnetization
Broyden mixing:
rms(total) = 0.72513E+00 rms(broyden)= 0.72504E+00
rms(prec ) = 0.80885E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6216
2.2074 2.2074 0.9464 0.9464 0.3976 0.3976 0.3492 0.2321 0.2236 0.2137
0.1843 0.1382 0.1382 0.1206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376419.48640425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4898.10739886
PAW double counting = 152891.13850549 -152647.45352143
entropy T*S EENTRO = 0.13401736
eigenvalues EBANDS = -20804.51912604
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2172.15931691 eV
energy without entropy = -2172.29333427 energy(sigma->0) = -2172.20398937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1935
total energy-change (2. order) : 0.2941367E+00 (-0.8512989E-01)
number of electron 1336.0000426 magnetization
augmentation part 206.6482795 magnetization
Broyden mixing:
rms(total) = 0.58717E+00 rms(broyden)= 0.58711E+00
rms(prec ) = 0.63630E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6159
2.3187 2.3187 0.9771 0.9771 0.4233 0.4233 0.2893 0.2893 0.2270 0.2270
0.2037 0.1643 0.1416 0.1361 0.1224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376466.52141038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4899.03956354
PAW double counting = 152949.17100351 -152704.46524638
entropy T*S EENTRO = 0.16345081
eigenvalues EBANDS = -20759.17235442
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.86518023 eV
energy without entropy = -2172.02863104 energy(sigma->0) = -2171.91966384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1809
total energy-change (2. order) : 0.1063880E+00 (-0.2029892E-01)
number of electron 1336.0000426 magnetization
augmentation part 206.6440960 magnetization
Broyden mixing:
rms(total) = 0.50962E+00 rms(broyden)= 0.50959E+00
rms(prec ) = 0.54933E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6236
2.3811 2.3811 1.0101 1.0101 0.5291 0.5291 0.3653 0.3653 0.2425 0.2213
0.2213 0.1797 0.1466 0.1373 0.1373 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376497.07965257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4899.56386335
PAW double counting = 152958.83074207 -152713.29799018
entropy T*S EENTRO = 0.18420675
eigenvalues EBANDS = -20729.87977471
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.75879219 eV
energy without entropy = -2171.94299894 energy(sigma->0) = -2171.82019444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1845
total energy-change (2. order) : 0.5214558E-01 (-0.1438816E-01)
number of electron 1336.0000427 magnetization
augmentation part 206.4947050 magnetization
Broyden mixing:
rms(total) = 0.46294E+00 rms(broyden)= 0.46292E+00
rms(prec ) = 0.49955E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6375
2.3736 2.3736 1.1689 1.1689 0.6687 0.6687 0.3761 0.3761 0.2954 0.2278
0.2278 0.1974 0.1826 0.1212 0.1391 0.1380 0.1331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376534.79782747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4900.12015466
PAW double counting = 152989.88180924 -152743.23761754
entropy T*S EENTRO = 0.18041728
eigenvalues EBANDS = -20693.77339587
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.70664660 eV
energy without entropy = -2171.88706389 energy(sigma->0) = -2171.76678570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1791
total energy-change (2. order) : 0.9249517E-01 (-0.1771933E-01)
number of electron 1336.0000427 magnetization
augmentation part 206.2617730 magnetization
Broyden mixing:
rms(total) = 0.34629E+00 rms(broyden)= 0.34627E+00
rms(prec ) = 0.38651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6454
2.3853 2.3853 1.3004 1.3004 0.7342 0.7342 0.4628 0.3601 0.3601 0.2386
0.2386 0.2061 0.2061 0.1737 0.1209 0.1423 0.1338 0.1338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376583.64198494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4900.81710638
PAW double counting = 153068.23690417 -152820.22147616
entropy T*S EENTRO = 0.15744805
eigenvalues EBANDS = -20646.88196201
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.61415143 eV
energy without entropy = -2171.77159948 energy(sigma->0) = -2171.66663412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2133
total energy-change (2. order) : 0.5877593E-01 (-0.9659008E-02)
number of electron 1336.0000426 magnetization
augmentation part 206.1770253 magnetization
Broyden mixing:
rms(total) = 0.29257E+00 rms(broyden)= 0.29256E+00
rms(prec ) = 0.32706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6460
2.4252 2.4252 1.3728 1.3728 0.7949 0.7949 0.5340 0.3595 0.3595 0.2576
0.2576 0.2146 0.2146 0.1806 0.1806 0.1410 0.1358 0.1325 0.1210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376617.71541031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4901.31757863
PAW double counting = 153040.86190324 -152791.72715624
entropy T*S EENTRO = 0.16361833
eigenvalues EBANDS = -20614.37572226
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.55537551 eV
energy without entropy = -2171.71899384 energy(sigma->0) = -2171.60991495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1791
total energy-change (2. order) : 0.4873667E-01 (-0.7460477E-02)
number of electron 1336.0000426 magnetization
augmentation part 206.1741473 magnetization
Broyden mixing:
rms(total) = 0.24528E+00 rms(broyden)= 0.24526E+00
rms(prec ) = 0.27173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6334
2.4492 2.4492 1.4134 1.4134 0.8188 0.8188 0.5102 0.3527 0.3527 0.2961
0.2961 0.2211 0.2211 0.1873 0.1873 0.1488 0.1443 0.1209 0.1335 0.1335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376647.07226893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4901.71917282
PAW double counting = 152990.86584571 -152740.87749990
entropy T*S EENTRO = 0.17292252
eigenvalues EBANDS = -20586.23462415
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.50663884 eV
energy without entropy = -2171.67956136 energy(sigma->0) = -2171.56427968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1782
total energy-change (2. order) : 0.1915838E-01 (-0.4952593E-02)
number of electron 1336.0000426 magnetization
augmentation part 206.1662056 magnetization
Broyden mixing:
rms(total) = 0.20317E+00 rms(broyden)= 0.20316E+00
rms(prec ) = 0.22349E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6477
2.4957 2.4957 1.5363 1.5363 0.8622 0.8622 0.5350 0.5350 0.3757 0.3757
0.2909 0.2312 0.2312 0.1991 0.1991 0.1728 0.1210 0.1431 0.1316 0.1359
0.1359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376661.27795543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4901.88605132
PAW double counting = 152952.00165673 -152701.64386509
entropy T*S EENTRO = 0.17472933
eigenvalues EBANDS = -20572.54791042
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.48748046 eV
energy without entropy = -2171.66220980 energy(sigma->0) = -2171.54572357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2250
total energy-change (2. order) : 0.7630612E-02 (-0.1812550E-02)
number of electron 1336.0000426 magnetization
augmentation part 206.1512719 magnetization
Broyden mixing:
rms(total) = 0.17659E+00 rms(broyden)= 0.17658E+00
rms(prec ) = 0.19501E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6605
2.6004 2.6004 1.6444 1.6444 0.9488 0.9488 0.6069 0.6069 0.3720 0.3720
0.2996 0.2345 0.2345 0.2031 0.2031 0.1757 0.1757 0.1209 0.1404 0.1366
0.1317 0.1305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376686.17738530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4902.12286488
PAW double counting = 152838.82341819 -152587.84796574
entropy T*S EENTRO = 0.18028486
eigenvalues EBANDS = -20548.50087982
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.47984985 eV
energy without entropy = -2171.66013471 energy(sigma->0) = -2171.53994480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2214
total energy-change (2. order) : 0.1636130E-01 (-0.1738067E-02)
number of electron 1336.0000426 magnetization
augmentation part 206.1377159 magnetization
Broyden mixing:
rms(total) = 0.10871E+00 rms(broyden)= 0.10870E+00
rms(prec ) = 0.12173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6802
2.7481 2.7481 1.7005 1.7005 0.9933 0.9933 0.6620 0.6620 0.5077 0.3649
0.3649 0.2832 0.2572 0.2235 0.2235 0.1966 0.1845 0.1710 0.1417 0.1209
0.1344 0.1338 0.1293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376724.32532913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4902.51433512
PAW double counting = 152687.08911721 -152435.19863082
entropy T*S EENTRO = 0.18757955
eigenvalues EBANDS = -20511.65037356
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.46348855 eV
energy without entropy = -2171.65106810 energy(sigma->0) = -2171.52601507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2007
total energy-change (2. order) :-0.2506608E-02 (-0.2145336E-02)
number of electron 1336.0000426 magnetization
augmentation part 206.1273653 magnetization
Broyden mixing:
rms(total) = 0.85317E-01 rms(broyden)= 0.85308E-01
rms(prec ) = 0.96613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7082
3.3704 2.5389 1.7375 1.7375 1.1666 1.1666 0.7403 0.7018 0.7018 0.3671
0.3671 0.2893 0.2537 0.2262 0.2262 0.1989 0.1989 0.1759 0.1712 0.1416
0.1209 0.1349 0.1333 0.1293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376761.63611113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4902.94379363
PAW double counting = 152613.70072103 -152361.10020241
entropy T*S EENTRO = 0.19484183
eigenvalues EBANDS = -20475.48885120
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.46599516 eV
energy without entropy = -2171.66083699 energy(sigma->0) = -2171.53094244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1998
total energy-change (2. order) :-0.6153753E-02 (-0.1824341E-02)
number of electron 1336.0000426 magnetization
augmentation part 206.1177303 magnetization
Broyden mixing:
rms(total) = 0.31470E-01 rms(broyden)= 0.31441E-01
rms(prec ) = 0.37156E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7022
3.6460 2.4558 1.7463 1.7463 1.1956 1.1956 0.7364 0.7109 0.7109 0.3674
0.3674 0.3083 0.3083 0.2328 0.2328 0.2084 0.2084 0.1780 0.1780 0.1616
0.1209 0.1417 0.1347 0.1335 0.1292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376803.08339783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.41865715
PAW double counting = 152579.71024034 -152326.48876555
entropy T*S EENTRO = 0.20696350
eigenvalues EBANDS = -20435.15565961
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.47214891 eV
energy without entropy = -2171.67911241 energy(sigma->0) = -2171.54113674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.5871260E-02 (-0.1165130E-02)
number of electron 1336.0000426 magnetization
augmentation part 206.1142276 magnetization
Broyden mixing:
rms(total) = 0.22807E-01 rms(broyden)= 0.22795E-01
rms(prec ) = 0.27170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7249
4.0057 2.5401 1.8056 1.8056 1.2315 1.2315 0.8308 0.8308 0.6225 0.6225
0.3685 0.3685 0.2975 0.2334 0.2334 0.2196 0.2196 0.2007 0.1829 0.1740
0.1623 0.1209 0.1416 0.1348 0.1334 0.1292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376813.57344743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.51666349
PAW double counting = 152562.05931051 -152308.70316784
entropy T*S EENTRO = 0.21028609
eigenvalues EBANDS = -20424.90747809
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.47802017 eV
energy without entropy = -2171.68830626 energy(sigma->0) = -2171.54811554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1890
total energy-change (2. order) :-0.1104527E-01 (-0.1692074E-03)
number of electron 1336.0000426 magnetization
augmentation part 206.1209537 magnetization
Broyden mixing:
rms(total) = 0.22068E-01 rms(broyden)= 0.22064E-01
rms(prec ) = 0.25759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7276
4.2547 2.6039 1.8275 1.8275 1.2462 1.2462 0.8796 0.8796 0.6267 0.6267
0.3685 0.3685 0.3166 0.2892 0.2311 0.2311 0.2330 0.2160 0.1979 0.1809
0.1732 0.1611 0.1209 0.1416 0.1348 0.1334 0.1292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376828.62565433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.60183777
PAW double counting = 152525.91312161 -152272.45081483
entropy T*S EENTRO = 0.21462682
eigenvalues EBANDS = -20410.06199558
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.48906544 eV
energy without entropy = -2171.70369226 energy(sigma->0) = -2171.56060772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1935
total energy-change (2. order) :-0.6119438E-02 (-0.1628657E-03)
number of electron 1336.0000426 magnetization
augmentation part 206.1203844 magnetization
Broyden mixing:
rms(total) = 0.22210E-01 rms(broyden)= 0.22207E-01
rms(prec ) = 0.25971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7511
4.7340 2.6572 1.8298 1.8298 1.2696 1.2696 0.9506 0.9506 0.7298 0.6516
0.6516 0.3680 0.3680 0.2964 0.2373 0.2373 0.2247 0.2247 0.1992 0.1864
0.1759 0.1723 0.1209 0.1416 0.1348 0.1334 0.1292 0.1572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376836.60979078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.64273966
PAW double counting = 152509.07942787 -152255.57652315
entropy T*S EENTRO = 0.21702842
eigenvalues EBANDS = -20402.16787999
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.49518488 eV
energy without entropy = -2171.71221330 energy(sigma->0) = -2171.56752769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1773
total energy-change (2. order) :-0.9252681E-02 (-0.1089826E-03)
number of electron 1336.0000426 magnetization
augmentation part 206.1196372 magnetization
Broyden mixing:
rms(total) = 0.25809E-01 rms(broyden)= 0.25807E-01
rms(prec ) = 0.28990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7827
5.4441 2.6686 1.9831 1.6163 1.6163 1.2469 1.2469 0.9020 0.9020 0.6539
0.6539 0.3681 0.3681 0.3017 0.2796 0.2444 0.2280 0.2280 0.2088 0.2028
0.1815 0.1745 0.1209 0.1416 0.1292 0.1348 0.1334 0.1640 0.1549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376849.04897749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.70045303
PAW double counting = 152486.20963061 -152232.66095337
entropy T*S EENTRO = 0.21872226
eigenvalues EBANDS = -20389.84312570
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.50443756 eV
energy without entropy = -2171.72315983 energy(sigma->0) = -2171.57734498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1773
total energy-change (2. order) :-0.8146205E-02 (-0.1043646E-03)
number of electron 1336.0000426 magnetization
augmentation part 206.1183530 magnetization
Broyden mixing:
rms(total) = 0.23992E-01 rms(broyden)= 0.23991E-01
rms(prec ) = 0.26550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7751
5.5666 2.6771 2.0210 1.6743 1.6743 1.2458 1.2458 0.8926 0.8926 0.6487
0.6487 0.3679 0.3679 0.3421 0.2810 0.2810 0.2336 0.2336 0.2139 0.2139
0.1966 0.1832 0.1209 0.1292 0.1334 0.1348 0.1416 0.1738 0.1657 0.1526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376861.63909266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.75296496
PAW double counting = 152469.89722835 -152216.33746983
entropy T*S EENTRO = 0.22011435
eigenvalues EBANDS = -20377.32614204
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.51258377 eV
energy without entropy = -2171.73269812 energy(sigma->0) = -2171.58595522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1719
total energy-change (2. order) :-0.1708934E-02 (-0.2593600E-04)
number of electron 1336.0000426 magnetization
augmentation part 206.1177269 magnetization
Broyden mixing:
rms(total) = 0.22069E-01 rms(broyden)= 0.22069E-01
rms(prec ) = 0.24508E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8072
5.8856 2.7704 2.2174 1.8118 1.8118 1.2731 1.2731 0.9088 0.9088 0.8663
0.6699 0.6699 0.3680 0.3680 0.2969 0.2969 0.2338 0.2338 0.2213 0.2213
0.1981 0.1896 0.1209 0.1292 0.1334 0.1348 0.1416 0.1776 0.1751 0.1618
0.1535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376863.51194645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.74829487
PAW double counting = 152470.22828787 -152216.70167926
entropy T*S EENTRO = 0.21980067
eigenvalues EBANDS = -20375.41686348
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.51429270 eV
energy without entropy = -2171.73409338 energy(sigma->0) = -2171.58755959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1773
total energy-change (2. order) :-0.4858240E-02 (-0.2987689E-04)
number of electron 1336.0000426 magnetization
augmentation part 206.1199503 magnetization
Broyden mixing:
rms(total) = 0.15747E-01 rms(broyden)= 0.15747E-01
rms(prec ) = 0.17835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8007
5.9217 2.8155 2.3382 1.8342 1.8342 1.2856 1.2856 0.9467 0.9467 0.8872
0.6683 0.6683 0.3680 0.3680 0.2987 0.2987 0.2445 0.2445 0.2246 0.2246
0.2044 0.2044 0.1209 0.1292 0.1334 0.1348 0.1416 0.1803 0.1803 0.1718
0.1662 0.1516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376867.75477282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.71177800
PAW double counting = 152477.40987142 -152224.04178757
entropy T*S EENTRO = 0.21856052
eigenvalues EBANDS = -20370.98261359
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.51915094 eV
energy without entropy = -2171.73771146 energy(sigma->0) = -2171.59200445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1719
total energy-change (2. order) :-0.1200555E-02 (-0.2516168E-04)
number of electron 1336.0000426 magnetization
augmentation part 206.1204732 magnetization
Broyden mixing:
rms(total) = 0.12045E-01 rms(broyden)= 0.12045E-01
rms(prec ) = 0.13763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8155
5.8920 2.7222 2.7222 1.9166 1.9166 1.3080 1.3080 1.0526 1.0526 0.7850
0.7850 0.6574 0.6574 0.3681 0.3681 0.3042 0.2903 0.2396 0.2293 0.2293
0.2129 0.2038 0.1209 0.1292 0.1334 0.1348 0.1416 0.1924 0.1834 0.1739
0.1684 0.1602 0.1527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376868.66440821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.69707829
PAW double counting = 152480.86050702 -152227.54539999
entropy T*S EENTRO = 0.21762751
eigenvalues EBANDS = -20370.00556921
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.52035150 eV
energy without entropy = -2171.73797901 energy(sigma->0) = -2171.59289400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1593
total energy-change (2. order) :-0.1827518E-02 (-0.1425100E-04)
number of electron 1336.0000426 magnetization
augmentation part 206.1172093 magnetization
Broyden mixing:
rms(total) = 0.83367E-02 rms(broyden)= 0.83360E-02
rms(prec ) = 0.94359E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8148
5.9041 2.8242 2.8242 2.0028 2.0028 1.3077 1.3077 1.1046 1.1046 0.8204
0.8204 0.6574 0.6574 0.3680 0.3680 0.3036 0.2880 0.2565 0.2330 0.2330
0.2171 0.2171 0.1965 0.1965 0.1209 0.1790 0.1748 0.1292 0.1334 0.1348
0.1416 0.1616 0.1612 0.1517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376870.26030841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.68047688
PAW double counting = 152485.59922006 -152232.35106411
entropy T*S EENTRO = 0.21580437
eigenvalues EBANDS = -20368.32612090
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.52217902 eV
energy without entropy = -2171.73798339 energy(sigma->0) = -2171.59411381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1665
total energy-change (2. order) :-0.8993284E-03 (-0.1648710E-04)
number of electron 1336.0000426 magnetization
augmentation part 206.1153716 magnetization
Broyden mixing:
rms(total) = 0.56498E-02 rms(broyden)= 0.56491E-02
rms(prec ) = 0.63079E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8421
6.1350 3.4359 2.5005 2.2011 2.2011 1.3275 1.3275 1.1495 1.1495 0.8341
0.8341 0.7353 0.6624 0.6624 0.3680 0.3680 0.3037 0.2926 0.2300 0.2300
0.2284 0.2243 0.2018 0.2018 0.1209 0.1292 0.1334 0.1348 0.1416 0.1817
0.1799 0.1742 0.1643 0.1560 0.1521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376871.33365102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.67422258
PAW double counting = 152487.11845446 -152233.89927907
entropy T*S EENTRO = 0.21476545
eigenvalues EBANDS = -20367.21740384
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.52307834 eV
energy without entropy = -2171.73784379 energy(sigma->0) = -2171.59466683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) :-0.1147842E-02 (-0.7559135E-05)
number of electron 1336.0000426 magnetization
augmentation part 206.1131672 magnetization
Broyden mixing:
rms(total) = 0.45320E-02 rms(broyden)= 0.45314E-02
rms(prec ) = 0.50482E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8843
6.4582 4.7467 2.4557 2.4557 2.1123 1.2916 1.2916 1.2428 1.2428 0.8975
0.8975 0.8791 0.6627 0.6627 0.3680 0.3680 0.3040 0.2919 0.2411 0.2315
0.2315 0.2219 0.2219 0.1982 0.1982 0.1209 0.1292 0.1334 0.1348 0.1416
0.1824 0.1744 0.1744 0.1630 0.1549 0.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376873.15190466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.67234722
PAW double counting = 152486.64040540 -152233.44932749
entropy T*S EENTRO = 0.21376163
eigenvalues EBANDS = -20365.36932138
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.52422619 eV
energy without entropy = -2171.73798782 energy(sigma->0) = -2171.59548006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1485
total energy-change (2. order) :-0.9199865E-03 (-0.7736192E-05)
number of electron 1336.0000426 magnetization
augmentation part 206.1117806 magnetization
Broyden mixing:
rms(total) = 0.18072E-02 rms(broyden)= 0.18061E-02
rms(prec ) = 0.21136E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8846
6.8910 4.6546 2.5172 2.5172 2.0504 1.3160 1.3160 1.2681 1.2681 0.9064
0.9064 0.8603 0.6640 0.6640 0.3680 0.3680 0.4055 0.3031 0.2930 0.2352
0.2352 0.2281 0.2281 0.2130 0.2016 0.1932 0.1209 0.1292 0.1334 0.1348
0.1416 0.1819 0.1738 0.1722 0.1635 0.1544 0.1516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376874.44168456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.66422115
PAW double counting = 152488.12010904 -152234.97141473
entropy T*S EENTRO = 0.21278800
eigenvalues EBANDS = -20364.02897816
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.52514617 eV
energy without entropy = -2171.73793417 energy(sigma->0) = -2171.59607550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1503
total energy-change (2. order) :-0.1246882E-03 (-0.4746273E-05)
number of electron 1336.0000426 magnetization
augmentation part 206.1125917 magnetization
Broyden mixing:
rms(total) = 0.16091E-02 rms(broyden)= 0.16087E-02
rms(prec ) = 0.18782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8886
7.0723 4.6361 2.5925 2.5925 1.9217 1.4973 1.4973 1.2466 1.2466 0.8945
0.8945 0.8035 0.8035 0.6662 0.6662 0.3680 0.3680 0.3033 0.2928 0.2500
0.2387 0.2292 0.2292 0.2103 0.2103 0.1967 0.1209 0.1292 0.1334 0.1348
0.1416 0.1856 0.1800 0.1742 0.1705 0.1631 0.1541 0.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376874.90764099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.66703355
PAW double counting = 152487.14364172 -152233.99307848
entropy T*S EENTRO = 0.21283606
eigenvalues EBANDS = -20363.56787581
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.52527086 eV
energy without entropy = -2171.73810692 energy(sigma->0) = -2171.59621621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1035
total energy-change (2. order) :-0.1695559E-03 (-0.6409484E-06)
number of electron 1336.0000426 magnetization
augmentation part 206.1133274 magnetization
Broyden mixing:
rms(total) = 0.12253E-02 rms(broyden)= 0.12252E-02
rms(prec ) = 0.14384E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8826
7.1001 4.7164 2.6262 2.6262 1.7929 1.6138 1.6138 1.2561 1.2561 0.8792
0.8792 0.8616 0.8616 0.6644 0.6644 0.3680 0.3680 0.3013 0.3013 0.2871
0.2443 0.2328 0.2328 0.2198 0.2198 0.1209 0.1973 0.1973 0.1292 0.1334
0.1348 0.1416 0.1876 0.1821 0.1739 0.1684 0.1627 0.1543 0.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376875.22441054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.66913743
PAW double counting = 152486.87310916 -152233.72108311
entropy T*S EENTRO = 0.21299204
eigenvalues EBANDS = -20363.25499849
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.52544042 eV
energy without entropy = -2171.73843246 energy(sigma->0) = -2171.59643776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1062
total energy-change (2. order) :-0.1531333E-03 (-0.5101877E-06)
number of electron 1336.0000426 magnetization
augmentation part 206.1138137 magnetization
Broyden mixing:
rms(total) = 0.84623E-03 rms(broyden)= 0.84614E-03
rms(prec ) = 0.10501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9191
7.5055 4.9546 2.5798 2.5798 2.1304 2.1304 1.2774 1.2774 1.2168 1.2168
0.9314 0.9314 0.8637 0.8637 0.6623 0.6623 0.3680 0.3680 0.3042 0.2926
0.2854 0.2297 0.2297 0.2337 0.2274 0.2172 0.2005 0.1959 0.1209 0.1292
0.1334 0.1348 0.1416 0.1826 0.1768 0.1743 0.1667 0.1628 0.1540 0.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376875.34946831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.66889146
PAW double counting = 152487.52605976 -152234.37728418
entropy T*S EENTRO = 0.21303494
eigenvalues EBANDS = -20363.12664030
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.52559355 eV
energy without entropy = -2171.73862849 energy(sigma->0) = -2171.59660520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1197
total energy-change (2. order) :-0.3789008E-03 (-0.1654295E-05)
number of electron 1336.0000426 magnetization
augmentation part 206.1147392 magnetization
Broyden mixing:
rms(total) = 0.12441E-02 rms(broyden)= 0.12440E-02
rms(prec ) = 0.13766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9212
7.7519 5.0076 2.9349 2.3194 2.3194 2.2011 1.2741 1.2741 1.2855 1.2855
0.9203 0.9203 0.8690 0.8690 0.6624 0.6624 0.3680 0.3680 0.3037 0.2937
0.2845 0.2297 0.2297 0.2405 0.2325 0.2221 0.2120 0.2011 0.1955 0.1209
0.1292 0.1334 0.1348 0.1416 0.1826 0.1771 0.1743 0.1668 0.1629 0.1541
0.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376875.75045516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.66742897
PAW double counting = 152491.15917092 -152238.02403177
entropy T*S EENTRO = 0.21298787
eigenvalues EBANDS = -20362.71088636
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.52597245 eV
energy without entropy = -2171.73896032 energy(sigma->0) = -2171.59696841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1053
total energy-change (2. order) :-0.7417999E-04 (-0.4360998E-06)
number of electron 1336.0000426 magnetization
augmentation part 206.1148178 magnetization
Broyden mixing:
rms(total) = 0.95781E-03 rms(broyden)= 0.95774E-03
rms(prec ) = 0.10521E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9230
7.9025 5.0097 3.0793 2.3256 2.3256 2.1207 1.3583 1.3583 1.2573 1.2573
0.9478 0.9478 0.8426 0.8426 0.6609 0.6609 0.6902 0.3680 0.3680 0.3048
0.2923 0.2923 0.2299 0.2299 0.2351 0.2269 0.2178 0.1209 0.1292 0.1334
0.1348 0.1416 0.2012 0.1968 0.1901 0.1823 0.1761 0.1743 0.1665 0.1628
0.1541 0.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376875.88312540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.66783320
PAW double counting = 152491.84306668 -152238.70852452
entropy T*S EENTRO = 0.21297544
eigenvalues EBANDS = -20362.57808512
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.52604663 eV
energy without entropy = -2171.73902207 energy(sigma->0) = -2171.59703845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 981
total energy-change (2. order) :-0.6258496E-04 (-0.2044103E-06)
number of electron 1336.0000426 magnetization
augmentation part 206.1146545 magnetization
Broyden mixing:
rms(total) = 0.86861E-03 rms(broyden)= 0.86858E-03
rms(prec ) = 0.97770E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9163
7.9638 4.9269 3.2117 2.3269 2.3269 2.0596 1.4353 1.4353 1.2531 1.2531
0.9914 0.9914 0.8583 0.8583 0.7760 0.6624 0.6624 0.3680 0.3680 0.3054
0.2927 0.2927 0.2358 0.2358 0.2297 0.2297 0.2198 0.2198 0.1209 0.1988
0.1979 0.1292 0.1334 0.1348 0.1416 0.1868 0.1814 0.1757 0.1743 0.1664
0.1627 0.1540 0.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376876.00065490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.66871277
PAW double counting = 152491.85217137 -152238.71316492
entropy T*S EENTRO = 0.21296478
eigenvalues EBANDS = -20362.46595141
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.52610922 eV
energy without entropy = -2171.73907400 energy(sigma->0) = -2171.59709748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 972
total energy-change (2. order) :-0.4068459E-04 (-0.1044852E-06)
number of electron 1336.0000426 magnetization
augmentation part 206.1145549 magnetization
Broyden mixing:
rms(total) = 0.64220E-03 rms(broyden)= 0.64218E-03
rms(prec ) = 0.73929E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9490
8.1348 5.0846 3.3776 2.3504 2.3504 2.1691 1.7723 1.7723 1.2756 1.2756
1.0619 1.0619 0.8824 0.8824 0.7972 0.7972 0.6628 0.6628 0.3680 0.3680
0.3044 0.2936 0.2912 0.2298 0.2298 0.2345 0.2307 0.2166 0.2166 0.1209
0.2001 0.1962 0.1292 0.1334 0.1348 0.1416 0.1829 0.1796 0.1752 0.1740
0.1664 0.1628 0.1513 0.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376876.08136184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.66963760
PAW double counting = 152491.74210738 -152238.59839813
entropy T*S EENTRO = 0.21297658
eigenvalues EBANDS = -20362.39092459
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.52614990 eV
energy without entropy = -2171.73912648 energy(sigma->0) = -2171.59714209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1071
total energy-change (2. order) :-0.1140784E-03 (-0.5335846E-06)
number of electron 1336.0000426 magnetization
augmentation part 206.1143639 magnetization
Broyden mixing:
rms(total) = 0.59021E-03 rms(broyden)= 0.59018E-03
rms(prec ) = 0.66075E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8730
8.1621 2.9783 2.6446 2.4946 2.0564 2.0564 1.8125 1.1626 1.1626 1.0824
1.0824 0.9483 0.9483 0.7210 0.6807 0.3039 0.3039 0.2910 0.2931 0.1206
0.1293 0.1339 0.1339 0.1384 0.2382 0.2300 0.2218 0.2218 0.2240 0.2121
0.1501 0.1541 0.1984 0.1616 0.1897 0.1663 0.1805 0.1805 0.1738 0.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376876.21332386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.66990979
PAW double counting = 152492.11140433 -152238.95975603
entropy T*S EENTRO = 0.21301950
eigenvalues EBANDS = -20362.26733080
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.52626398 eV
energy without entropy = -2171.73928348 energy(sigma->0) = -2171.59727048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 972
total energy-change (2. order) :-0.7543727E-05 (-0.1226662E-06)
number of electron 1336.0000426 magnetization
augmentation part 206.1143639 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 290824.80761637
-Hartree energ DENC = -376876.29587742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.67148092
PAW double counting = 152491.61681749 -152238.45917796
entropy T*S EENTRO = 0.21312917
eigenvalues EBANDS = -20362.19245680
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.52627152 eV
energy without entropy = -2171.73940069 energy(sigma->0) = -2171.59731458
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.1008
(the norm of the test charge is 1.0000)
1 -57.5281 2 -57.5246 3 -57.5241 4 -57.5280 5 -57.5271
6 -57.5308 7 -57.5317 8 -57.5287 9 -57.5301 10 -57.5279
11 -57.5287 12 -57.5339 13 -57.5306 14 -57.5315 15 -57.5335
16 -57.5335 17 -57.5316 18 -57.5297 19 -57.5337 20 -57.5345
21 -57.5238 22 -57.5272 23 -57.5411 24 -57.5321 25 -57.5271
26 -57.5257 27 -57.5321 28 -57.5366 29 -57.5481 30 -57.5327
31 -57.5367 32 -57.5318 33 -57.5323 34 -57.5353 35 -57.5322
36 -57.5385 37 -57.5240 38 -57.5344 39 -57.5766 40 -57.5356
41 -57.5343 42 -57.5253 43 -57.5353 44 -57.5439 45 -57.5607
46 -57.5304 47 -57.5169 48 -57.5334 49 -57.5298 50 -57.5245
51 -57.5337 52 -57.5199 53 -57.5360 54 -57.5276 55 -57.5253
56 -57.5362 57 -57.5353 58 -57.5345 59 -57.5372 60 -57.5329
61 -57.5359 62 -57.5374 63 -57.5313 64 -57.5357 65 -57.5517
66 -57.5328 67 -57.5433 68 -57.5378 69 -57.5317 70 -57.5477
71 -57.5371 72 -57.5420 73 -57.5440 74 -57.5295 75 -57.5412
76 -57.5337 77 -57.5299 78 -57.5470 79 -57.5334 80 -57.5472
81 -57.6088 82 -57.5334 83 -57.5832 84 -57.5335 85 -57.5328
86 -57.5898 87 -57.5336 88 -57.5753 89 -57.5862 90 -57.5356
91 -57.6065 92 -57.5365 93 -57.5354 94 -57.6351 95 -57.5367
96 -57.6478 97 -57.7643 98 -57.5313 99 -57.6225 100 -57.5344
101 -57.5308 102 -57.7608 103 -57.5344 104 -57.7011 105 -57.5324
106 -57.5312 107 -57.5309 108 -57.5333 109 -57.5468 110 -57.5351
111 -57.5352 112 -57.5341 113 -57.5342 114 -57.5445 115 -57.5349
116 -57.5363 117 -57.5457 118 -57.5355 119 -57.5431 120 -57.5368
121 -57.5352 122 -57.5512 123 -57.5357 124 -57.5445 125 -57.5873
126 -57.5302 127 -57.5469 128 -57.5353 129 -57.5298 130 -57.5874
131 -57.5346 132 -57.5398 133 -57.5962 134 -57.5351 135 -57.5653
136 -57.5341 137 -57.5344 138 -57.6323 139 -57.5338 140 -57.5728
141 -57.7062 142 -57.5362 143 -57.6462 144 -57.5378 145 -57.5359
146 -57.7357 147 -57.5374 148 -57.6069 149 -57.7256 150 -57.5324
151 -57.6634 152 -57.5351 153 -57.5319 154 -57.7949 155 -57.5352
156 -57.6866 157 -57.5263 158 -57.5259 159 -57.5263 160 -57.5260
161 -57.5339 162 -57.5301 163 -57.5322 164 -57.5302 165 -57.5310
166 -57.5326 167 -57.5307 168 -57.5310 169 -57.5266 170 -57.5323
171 -57.5385 172 -57.5337 173 -57.5326 174 -57.5279 175 -57.5331
176 -57.5417 177 -57.5441 178 -57.5276 179 -57.5338 180 -57.5334
181 -57.5275 182 -57.5387 183 -57.5331 184 -57.5379 185 -57.5314
186 -57.5335 187 -57.5677 188 -57.5328 189 -57.5333 190 -57.5417
191 -57.5320 192 -57.5744 193 -57.6144 194 -57.5348 195 -57.5385
196 -57.5369 197 -57.5340 198 -57.5702 199 -57.5372 200 -57.5631
201 -57.5177 202 -57.5312 203 -57.6602 204 -57.5340 205 -57.5317
206 -57.5462 207 -57.5331 208 -57.5883 209 -81.4677 210 -81.5163
211 -82.0612 212 -81.6363 213 -81.3007 214 -81.6015 215 -81.3162
216 -81.4718 217 -81.8672 218 -81.7923 219 -82.4882 220 -82.5628
221 -81.8014 222 -81.2932 223 -82.5841 224 -82.0363 225 -81.7498
226 -81.5832 227 -81.4939 228 -81.7690 229 -82.0544 230 -82.5526
231 -81.2911 232 -81.7342 233 -82.5809 234 -82.5824 235 -81.7502
236 -82.0209 237 -81.5984 238 -81.3019 239 -81.6483 240 -81.2926
241 -81.6069 242 -82.0418 243 -81.5896 244 -81.5978
E-fermi : -1.9062 XC(G=0): -3.0811 alpha+bet : -2.7301
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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FORCE on cell =-STRESS in cart. coord. units (eV):
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-----------------------------------------------------------------------------------------------
0.324E+00 -.288E+01 0.700E+00 -.250E-11 -.182E-11 -.182E-11 -.265E+00 0.276E+01 -.572E+00 -.208E-02 0.950E-01 0.356E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.80033 10.04944 5.80217 0.003570 -0.016478 -0.007417
1.67651 10.17982 15.88774 -0.002054 -0.009640 -0.000624
0.25689 10.17982 15.88690 0.000280 -0.012864 0.002414
2.38020 10.05012 5.80234 0.001265 -0.005955 0.000197
0.25505 11.27769 5.95180 -0.013980 0.013210 0.001313
2.38159 8.94802 15.76955 -0.025360 -0.001311 -0.005857
3.80135 11.40322 15.71782 -0.002667 0.002358 0.005638
1.67569 8.82092 5.94220 0.028449 -0.011987 0.004842
3.80109 8.94643 15.77091 0.026680 0.019250 -0.001710
1.67524 11.27780 5.95006 0.006292 0.011201 0.002044
0.25635 8.82064 5.94258 -0.025573 0.005734 0.002186
2.38074 11.40468 15.71823 -0.001284 0.018223 0.000168
3.79850 12.43927 6.37403 0.034284 -0.025947 -0.012352
1.67740 7.77965 15.36476 0.003441 0.006526 0.006418
0.25585 12.56154 15.27716 -0.018466 -0.024426 0.003598
2.38153 7.65939 6.36798 -0.018742 0.016333 -0.005151
0.25715 7.77972 15.36492 0.002641 -0.007627 -0.004672
2.37935 12.44084 6.37145 -0.026335 -0.003814 0.001738
3.80166 7.65891 6.36761 0.012603 0.010477 -0.004880
1.67657 12.56150 15.27808 0.013572 -0.021075 0.003063
0.25479 13.48067 7.04452 0.008427 -0.020101 -0.028591
2.38269 6.74006 14.69530 -0.006419 -0.014091 -0.013928
3.80232 13.58522 14.58101 -0.028643 -0.042548 0.053929
1.67721 6.63461 7.05998 0.003047 -0.012836 0.009243
3.80192 6.73929 14.69564 0.008883 0.001899 0.001078
1.67522 13.48084 7.04278 -0.012971 -0.021263 -0.032227
0.25731 6.63405 7.06003 -0.007475 0.001737 -0.001611
2.38165 13.58711 14.58639 0.019621 0.000122 0.004198
3.79976 14.34498 7.92987 -0.019136 0.011909 -0.005452
1.67790 5.89341 13.79278 0.006847 0.011066 0.009308
0.25533 14.42947 13.68099 0.003457 0.009992 -0.003311
2.38277 5.80911 7.98171 -0.018871 0.005266 0.007645
0.25812 5.89338 13.79307 -0.013037 0.001936 -0.003336
2.37951 14.34295 7.92794 -0.014325 0.026362 0.024932
3.80190 5.80930 7.98199 0.028556 -0.002417 0.011944
1.67653 14.42918 13.68159 -0.007573 0.011498 -0.007068
0.25754 14.97905 8.98910 -0.105592 -0.004673 0.011696
2.38286 5.29138 12.71302 -0.013532 -0.003609 -0.004571
3.80011 15.05258 12.60496 0.034446 -0.043343 0.104241
1.67807 5.23701 9.07862 0.008066 -0.001130 -0.002451
3.80301 5.29135 12.71330 0.004971 -0.001488 -0.002083
1.67426 14.97800 8.98852 0.104815 -0.001322 0.009035
0.25792 5.23702 9.07860 -0.009256 -0.001437 -0.008224
2.38094 15.03795 12.60462 -0.051739 -0.010819 0.008576
3.79672 15.35597 10.17328 0.111457 -0.000727 -0.164506
1.67777 4.96933 11.51867 0.016141 0.003989 0.002337
0.25842 15.35257 11.40966 -0.060692 -0.009645 -0.000705
2.38309 4.95111 10.28191 -0.013294 -0.000894 -0.006384
0.25857 4.96946 11.51874 -0.014331 0.001846 -0.003882
2.38246 15.33304 10.17371 -0.111778 -0.006954 -0.026603
3.80291 4.95102 10.28200 0.004939 -0.003650 0.006796
1.67387 15.35151 11.40959 0.068700 -0.008780 0.008986
8.05173 10.04804 5.80459 -0.018589 -0.048386 -0.009791
5.92533 10.17469 15.89461 0.010791 0.001337 -0.004202
4.50612 10.17748 15.89032 -0.015381 -0.010092 0.001293
6.63083 10.04779 5.80225 0.015925 -0.006385 -0.005477
4.50463 11.27618 5.95143 -0.014377 0.028784 0.011107
6.63138 8.94297 15.77692 -0.027937 0.007874 -0.000100
8.05120 11.39632 15.72907 -0.011829 -0.000713 0.005660
5.92578 8.81911 5.94029 0.030909 -0.014876 0.009426
8.05148 8.94098 15.77921 0.022464 0.019187 0.003467
5.92523 11.27453 5.95140 0.006607 0.020653 0.005224
4.50620 8.81991 5.94049 -0.024563 -0.000195 0.008919
6.63019 11.39898 15.72421 0.012831 0.003751 0.005251
8.04933 12.43584 6.37695 0.061872 -0.019020 0.004232
5.92694 7.77614 15.36899 0.000228 0.003188 0.003597
4.50645 12.55638 15.27354 -0.043341 0.020211 -0.021615
6.63157 7.65770 6.36746 -0.008339 0.022797 -0.006604
4.50642 7.77800 15.36717 0.002139 -0.007226 -0.002226
6.62983 12.43519 6.37654 -0.045796 -0.006241 0.010894
8.05199 7.65707 6.36819 0.002397 0.016522 -0.010115
5.92573 12.55226 15.27545 0.046334 0.021352 -0.026431
4.50208 13.47617 7.04824 0.020238 -0.006127 -0.015756
6.63259 6.73738 14.69765 -0.012985 -0.008005 -0.007621
8.04992 13.56393 14.57893 0.012149 0.004617 -0.023609
5.92713 6.63398 7.06027 -0.005499 -0.016734 0.009240
8.05199 6.73651 14.69782 0.013481 -0.002315 -0.002487
5.92166 13.47037 7.05131 -0.038787 -0.019226 -0.063738
4.50695 6.63437 7.06014 0.001504 -0.006521 0.005694
6.63129 13.57366 14.57809 -0.018555 -0.038364 0.019670
8.04170 14.34470 7.90900 0.052538 0.438109 0.293544
5.92755 5.89242 13.79385 0.013285 0.005901 0.002610
4.50542 14.42935 13.67669 -0.004301 0.075537 -0.050734
6.63265 5.80837 7.98230 -0.021960 0.003247 0.002832
4.50763 5.89297 13.79369 -0.010128 -0.000788 -0.005242
6.62301 14.33890 7.92623 -0.048841 0.109504 0.059159
8.05172 5.80726 7.98205 0.028134 -0.002990 0.010572
5.92684 14.42128 13.67404 -0.007148 0.052821 -0.034929
4.50398 14.99849 8.98152 -0.233250 0.014520 0.107809
6.63274 5.29086 12.71361 -0.016331 -0.005807 -0.008512
8.04679 15.01403 12.60880 0.273997 0.475494 -0.562481
5.92786 5.23638 9.07911 0.001921 -0.002897 -0.001773
8.05306 5.29045 12.71344 0.001765 -0.002377 -0.001755
5.91784 15.00908 8.97018 0.277916 0.092493 0.253826
4.50752 5.23687 9.07897 -0.004711 0.003192 -0.010072
6.63352 15.04873 12.61251 -0.407219 0.284026 -0.413298
8.05241 15.36886 10.15520 -0.005678 0.684119 0.090533
5.92752 4.96868 11.51922 0.020246 0.003895 -0.000387
4.49930 15.40900 11.41431 0.408724 0.065942 0.041712
6.63299 4.94966 10.28223 -0.015952 0.002872 -0.002632
4.50820 4.96908 11.51926 -0.008964 0.002363 -0.008421
6.62777 15.41382 10.15047 -0.008287 -0.107287 0.456411
8.05297 4.94884 10.28197 -0.001388 -0.000240 0.006862
5.92691 15.47291 11.42396 0.008295 -0.722212 -0.252700
12.30211 10.04875 5.80922 -0.025863 -0.018207 -0.009366
10.17652 10.17129 15.90073 0.018625 0.005669 -0.002830
8.75696 10.17156 15.90189 -0.013917 -0.004725 -0.002383
10.88144 10.04842 5.80939 0.029000 -0.031661 -0.006925
8.75620 11.27353 5.95595 0.016373 0.047421 0.012367
10.88259 8.94105 15.77804 -0.025543 0.003825 0.003339
12.30294 11.39796 15.71908 -0.021931 0.013054 0.004707
10.17619 8.81857 5.94435 0.041237 0.002137 0.005253
12.30271 8.94236 15.77515 0.024242 0.021043 -0.000219
10.17721 11.27405 5.95993 -0.018447 0.048215 0.007208
8.75735 8.81835 5.94272 -0.041712 0.003428 0.010855
10.88187 11.39608 15.72539 0.020421 -0.015569 0.011786
12.30251 12.43674 6.38596 0.020145 -0.027383 -0.003406
10.17756 7.77370 15.37088 0.008198 0.003298 0.006978
8.75611 12.54640 15.27998 -0.001442 -0.000234 -0.011100
10.88185 7.65704 6.36922 -0.006574 0.015980 -0.008029
8.75687 7.77411 15.37128 0.001195 -0.009416 -0.001145
10.88324 12.43658 6.38370 -0.040838 -0.021882 0.009905
12.30216 7.65747 6.36939 0.006912 0.020166 -0.011710
10.17682 12.54576 15.27734 0.005838 0.013368 -0.019393
8.75188 13.47697 7.04528 0.281610 -0.064541 -0.159297
10.88311 6.73607 14.69791 -0.012555 -0.008693 -0.006984
12.30100 13.57034 14.57052 0.019337 -0.011187 -0.010050
10.17699 6.63187 7.06009 0.006093 -0.013289 0.010185
12.30260 6.73635 14.69744 0.010783 0.000003 -0.001444
10.18084 13.48001 7.04798 -0.295271 -0.070405 -0.159500
8.75696 6.63232 7.06024 0.000806 -0.010389 0.004996
10.88282 13.56230 14.57289 -0.021016 -0.016035 -0.013684
12.30617 14.35138 7.92954 0.074727 0.057603 -0.008754
10.17788 5.89096 13.79413 0.008620 0.008767 0.003880
8.75395 14.38860 13.65992 0.219547 0.004005 0.160735
10.88270 5.80592 7.98151 -0.019499 0.001296 0.008718
8.75772 5.89145 13.79419 -0.007617 0.005298 0.000285
10.88768 14.35824 7.90639 -0.067107 0.485156 0.280972
12.30195 5.80629 7.98149 0.026018 0.001034 0.009125
10.17916 14.38786 13.65588 -0.225685 0.012950 0.138741
8.74299 15.04686 8.93410 0.550358 -0.252339 0.570186
10.88290 5.28951 12.71366 -0.009362 -0.003097 -0.008978
12.29801 15.04892 12.60630 0.388439 0.344140 -0.402567
10.17790 5.23357 9.07854 0.003847 0.001548 -0.004807
12.30347 5.28978 12.71346 -0.003698 -0.001749 -0.003153
10.18101 15.07036 8.92458 -0.479555 -0.214519 0.756738
8.75747 5.23422 9.07858 -0.004395 0.002793 -0.005498
10.88470 15.01686 12.60250 -0.272689 0.449261 -0.462219
12.30491 15.44748 10.14856 -0.124985 -0.338367 0.464196
10.17767 4.96704 11.51918 0.018456 0.006975 -0.000039
8.75535 15.41602 11.42668 -0.018892 -0.510273 -0.533455
10.88297 4.94782 10.28196 -0.010811 0.002732 -0.000115
8.75825 4.96758 11.51922 -0.009375 0.003216 -0.001978
10.87197 15.42119 10.14781 0.162571 0.428488 0.069508
12.30310 4.94834 10.28178 0.001296 -0.001398 0.003300
10.17512 15.42144 11.42589 -0.075905 -0.430747 -0.688642
16.55088 10.05010 5.80430 0.010032 -0.022449 -0.002390
14.42723 10.17685 15.88790 0.017515 0.005582 -0.004083
13.00813 10.17445 15.89110 -0.012342 -0.009342 0.001945
15.13112 10.04939 5.80561 -0.001229 0.003411 -0.003535
13.00692 11.27515 5.96010 -0.024099 0.033536 0.011073
15.13285 8.94628 15.76989 -0.022132 0.002756 -0.002406
16.55197 11.40421 15.71635 -0.006516 0.027491 0.002553
14.42646 8.81994 5.94296 0.021118 -0.013850 0.012989
16.55235 8.94783 15.76882 0.026100 0.008775 -0.005879
14.42662 11.27612 5.95784 0.016711 0.015752 0.008904
13.00725 8.81960 5.94415 -0.031491 -0.015390 0.011972
15.13123 11.40273 15.71469 0.012087 -0.006004 0.007928
16.55030 12.44032 6.37508 0.041493 -0.004954 -0.002969
14.42829 7.77711 15.36678 0.000062 0.005722 0.003901
13.00702 12.55073 15.26868 -0.039234 0.005715 -0.012360
15.13184 7.65831 6.36798 -0.012423 0.014454 -0.003643
13.00777 7.77555 15.36850 0.001816 -0.005616 -0.002165
15.13146 12.43891 6.38018 -0.037544 -0.004649 -0.001638
16.55188 7.65877 6.36807 0.014759 0.008352 -0.001073
14.42621 12.55502 15.26899 0.036933 0.029497 -0.026806
13.00845 13.47424 7.05872 0.005303 0.009280 -0.021664
15.13327 6.73852 14.69589 -0.003155 -0.008782 -0.007861
16.55023 13.58705 14.58531 -0.024966 0.003810 0.000574
14.42747 6.63343 7.06005 -0.006881 -0.014941 0.005248
16.55253 6.73963 14.69533 0.011481 -0.004978 -0.008023
14.42754 13.47665 7.05456 0.009810 -0.011442 -0.016404
13.00728 6.63263 7.06034 0.001909 -0.011399 0.008168
15.12943 13.58492 14.57780 0.027336 -0.050262 0.057311
16.55087 14.34313 7.93040 0.011567 0.025896 0.018782
14.42819 5.89192 13.79351 0.006625 0.008979 0.001853
13.00380 14.41905 13.66553 0.064846 0.018577 0.048325
15.13295 5.80794 7.98147 -0.015132 0.001138 0.009007
13.00819 5.89135 13.79410 -0.012040 -0.000004 -0.008298
15.13045 14.34513 7.93458 0.016397 0.015130 -0.008936
16.55224 5.80867 7.98161 0.020547 -0.002517 0.012707
14.42601 14.42874 13.67322 -0.026180 0.073170 -0.057503
13.01225 15.02166 8.97413 -0.330172 0.166290 0.267644
15.13312 5.29117 12.71286 -0.014481 -0.007113 -0.003849
16.55100 15.03879 12.60409 0.046325 -0.013335 0.019194
14.42809 5.23522 9.07824 0.005003 0.000850 -0.002556
16.55337 5.29135 12.71293 0.002449 0.001855 -0.000746
14.42544 15.00095 8.98487 0.293821 0.031379 0.109414
13.00768 5.23410 9.07834 -0.005510 0.004186 -0.005631
15.13133 15.05282 12.60318 -0.015746 -0.040174 0.089031
16.54979 15.33549 10.17400 0.123668 -0.011466 -0.022911
14.42797 4.96877 11.51852 0.016529 0.003080 0.003855
13.00487 15.47849 11.42189 -0.021385 -0.756102 -0.372840
15.13332 4.95043 10.28155 -0.012793 -0.000817 0.000943
13.00864 4.96786 11.51891 -0.016450 0.002885 -0.000958
15.13542 15.35887 10.17421 -0.123313 0.004806 -0.176660
16.55326 4.95126 10.28164 0.001381 -0.006271 0.005817
14.43213 15.40989 11.41304 -0.407640 0.067328 0.070124
7.65514 18.36840 9.32364 0.508681 -0.012205 0.441483
6.27015 18.92770 11.56636 0.604696 0.157615 -0.078485
6.33529 20.61090 9.68565 0.059913 -0.214583 -0.155403
5.14876 21.12292 11.82013 -0.198966 -0.012079 0.104775
6.57309 20.17765 13.82657 -0.031818 -0.132606 -0.111904
5.07007 22.93423 10.00270 -0.098596 -0.024161 -0.079900
8.85151 19.47924 7.27551 0.017268 -0.297428 0.099445
10.26521 18.39203 9.26990 -0.314207 -0.104612 0.351160
9.00570 18.82579 11.46645 0.096188 0.359523 -0.844124
7.62596 21.62493 7.64509 -0.100841 0.001471 -0.151305
8.96198 20.56949 9.54189 0.103186 -0.444009 0.260730
7.68986 21.09717 11.74943 0.018790 -0.412175 -0.030090
9.12763 20.16397 13.63926 0.017732 -0.137580 0.253751
6.34337 23.83745 7.91004 -0.060374 0.026876 -0.098228
7.60309 22.89392 9.86426 0.108365 0.120664 0.070430
6.43739 23.39973 12.04184 -0.086450 0.021361 0.163111
7.84369 22.35144 13.95944 0.099647 0.213652 0.104508
6.34633 25.07620 10.17126 -0.067950 0.099801 -0.002786
11.83242 18.94803 11.35326 -0.692664 0.230656 -0.069674
10.17467 21.63320 7.55422 0.034508 -0.034776 -0.164420
11.60621 20.62495 9.47469 -0.126835 -0.240208 -0.045452
10.43050 21.09650 11.65004 -0.193580 -0.391518 -0.041835
11.69031 20.21209 13.65109 0.071768 -0.178099 -0.219703
8.89968 23.83256 7.85177 -0.010759 0.097423 -0.019795
10.33962 22.89788 9.76380 -0.036838 0.095169 0.075272
9.05565 23.44281 11.95718 -0.001803 -0.197773 0.110410
10.41198 22.36264 13.86680 -0.055018 0.153633 0.074280
8.97876 25.13344 10.09200 -0.013949 0.111838 -0.201241
7.81691 25.62622 12.25680 -0.115735 0.182597 0.045932
9.14274 24.56552 14.20103 -0.004431 -0.004089 0.130830
12.95754 21.13654 11.50897 0.240597 0.014743 0.113680
11.45991 23.84133 7.71982 0.035779 0.005912 -0.105765
12.88336 22.96163 9.69435 0.090541 -0.078103 -0.102775
11.68077 23.39622 11.83786 0.055391 0.050844 0.260903
11.61488 25.08890 9.98948 0.034439 0.094481 -0.035275
10.31130 25.63592 12.15650 0.073677 0.095786 0.058896
-----------------------------------------------------------------------------------
total drift: 0.057135 -0.028197 0.131314
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2171.5262715220 eV
energy without entropy= -2171.7394006889 energy(sigma->0) = -2171.59731458
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.504 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 0.691 1.503 0.038 2.232
16 0.691 1.504 0.038 2.233
17 0.691 1.504 0.038 2.233
18 0.691 1.504 0.038 2.233
19 0.691 1.504 0.038 2.233
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 1.504 0.038 2.233
28 0.691 1.504 0.038 2.232
29 0.691 1.504 0.038 2.233
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 2.234
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 1.504 0.038 2.233
39 0.690 1.501 0.038 2.230
40 0.691 1.503 0.038 2.232
41 0.691 1.504 0.038 2.233
42 0.691 1.505 0.038 2.234
43 0.691 1.503 0.038 2.233
44 0.691 1.504 0.038 2.233
45 0.690 1.501 0.038 2.229
46 0.691 1.504 0.038 2.233
47 0.691 1.506 0.038 2.236
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 2.235
51 0.691 1.504 0.038 2.233
52 0.691 1.506 0.038 2.236
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 2.233
59 0.691 1.504 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 1.504 0.038 2.232
65 0.691 1.505 0.038 2.234
66 0.691 1.504 0.038 2.233
67 0.691 1.503 0.038 2.232
68 0.691 1.503 0.038 2.232
69 0.691 1.504 0.038 2.233
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 1.505 0.038 2.234
74 0.691 1.504 0.038 2.233
75 0.691 1.506 0.038 2.236
76 0.691 1.504 0.038 2.233
77 0.691 1.504 0.038 2.233
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 1.507 0.038 2.237
82 0.691 1.504 0.038 2.233
83 0.691 1.501 0.038 2.229
84 0.691 1.504 0.038 2.233
85 0.691 1.504 0.038 2.233
86 0.691 1.506 0.038 2.235
87 0.691 1.504 0.038 2.233
88 0.691 1.503 0.038 2.232
89 0.691 1.502 0.038 2.230
90 0.691 1.503 0.038 2.232
91 0.692 1.505 0.039 2.235
92 0.691 1.503 0.038 2.232
93 0.691 1.503 0.038 2.232
94 0.689 1.499 0.038 2.226
95 0.691 1.503 0.038 2.232
96 0.690 1.495 0.038 2.222
97 0.688 1.474 0.036 2.198
98 0.691 1.504 0.038 2.233
99 0.690 1.495 0.038 2.222
100 0.691 1.503 0.038 2.232
101 0.691 1.504 0.038 2.233
102 0.687 1.476 0.036 2.200
103 0.691 1.503 0.038 2.232
104 0.684 1.472 0.035 2.191
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 1.504 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 1.504 0.038 2.233
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 1.504 0.038 2.234
125 0.691 1.504 0.038 2.232
126 0.691 1.504 0.038 2.233
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 2.233
130 0.690 1.503 0.038 2.232
131 0.691 1.504 0.038 2.233
132 0.691 1.507 0.038 2.236
133 0.691 1.503 0.038 2.232
134 0.691 1.503 0.038 2.232
135 0.692 1.508 0.038 2.238
136 0.691 1.503 0.038 2.232
137 0.691 1.503 0.038 2.232
138 0.691 1.504 0.038 2.233
139 0.691 1.503 0.038 2.232
140 0.692 1.507 0.038 2.237
141 0.688 1.483 0.037 2.207
142 0.691 1.503 0.038 2.232
143 0.690 1.496 0.038 2.224
144 0.691 1.503 0.038 2.232
145 0.691 1.503 0.038 2.232
146 0.686 1.478 0.036 2.200
147 0.691 1.503 0.038 2.232
148 0.691 1.506 0.038 2.236
149 0.686 1.473 0.036 2.195
150 0.691 1.503 0.038 2.232
151 0.687 1.481 0.036 2.205
152 0.691 1.503 0.038 2.232
153 0.691 1.504 0.038 2.232
154 0.685 1.465 0.035 2.186
155 0.691 1.503 0.038 2.232
156 0.687 1.481 0.037 2.204
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 1.504 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 2.233
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 1.504 0.038 2.233
171 0.691 1.504 0.038 2.233
172 0.691 1.504 0.038 2.233
173 0.691 1.504 0.038 2.233
174 0.691 1.505 0.038 2.234
175 0.691 1.504 0.038 2.233
176 0.691 1.503 0.038 2.232
177 0.691 1.506 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 1.504 0.038 2.233
181 0.691 1.504 0.038 2.233
182 0.691 1.505 0.038 2.234
183 0.691 1.504 0.038 2.233
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 2.233
187 0.690 1.504 0.038 2.232
188 0.691 1.504 0.038 2.233
189 0.691 1.504 0.038 2.233
190 0.691 1.504 0.038 2.233
191 0.691 1.504 0.038 2.233
192 0.691 1.501 0.038 2.229
193 0.689 1.499 0.038 2.226
194 0.691 1.503 0.038 2.233
195 0.691 1.504 0.038 2.233
196 0.691 1.503 0.038 2.232
197 0.691 1.504 0.038 2.233
198 0.691 1.502 0.038 2.231
199 0.691 1.503 0.038 2.232
200 0.691 1.502 0.038 2.230
201 0.691 1.505 0.038 2.235
202 0.691 1.504 0.038 2.233
203 0.684 1.475 0.035 2.194
204 0.691 1.504 0.038 2.233
205 0.691 1.504 0.038 2.232
206 0.690 1.502 0.038 2.231
207 0.691 1.504 0.038 2.233
208 0.690 1.496 0.038 2.223
209 0.223 5.942 5.517 11.682
210 0.230 5.943 5.524 11.696
211 0.255 6.023 5.420 11.698
212 0.245 5.960 5.516 11.721
213 0.235 5.915 5.567 11.717
214 0.244 5.956 5.520 11.721
215 0.238 5.914 5.566 11.718
216 0.225 5.943 5.515 11.683
217 0.236 5.997 5.420 11.653
218 0.256 6.000 5.472 11.728
219 0.271 6.108 5.396 11.775
220 0.272 6.111 5.394 11.777
221 0.257 5.999 5.469 11.724
222 0.236 5.915 5.572 11.723
223 0.275 6.115 5.400 11.790
224 0.256 6.026 5.425 11.707
225 0.254 5.996 5.472 11.722
226 0.243 5.955 5.524 11.722
227 0.229 5.940 5.526 11.695
228 0.254 5.997 5.474 11.725
229 0.256 6.024 5.419 11.698
230 0.271 6.109 5.393 11.773
231 0.234 5.913 5.568 11.716
232 0.252 5.995 5.474 11.721
233 0.274 6.115 5.398 11.787
234 0.274 6.115 5.399 11.788
235 0.254 5.998 5.472 11.724
236 0.254 6.024 5.427 11.705
237 0.244 5.956 5.526 11.726
238 0.236 5.915 5.571 11.722
239 0.246 5.960 5.515 11.722
240 0.236 5.916 5.570 11.722
241 0.245 5.956 5.520 11.721
242 0.256 6.026 5.425 11.707
243 0.243 5.956 5.524 11.723
244 0.244 5.956 5.524 11.724
--------------------------------------------------
tot 152.61 528.16 205.32 886.09
total amount of memory used by VASP MPI-rank0 1334747. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 32896. 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): 4322.881
User time (sec): 3787.397
System time (sec): 535.485
Elapsed time (sec): 4320.430
Maximum memory used (kb): 2181600.
Average memory used (kb): N/A
Minor page faults: 1060519
Major page faults: 0
Voluntary context switches: 50506