vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.04.07 15:01:23
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 0.223 0.336 0.264- 4 1.42 57 1.42 63 1.42
2 0.098 0.341 0.721- 3 1.42 12 1.42 6 1.42
3 0.014 0.341 0.721- 2 1.42 163 1.42 165 1.42
4 0.139 0.336 0.264- 1 1.42 10 1.42 8 1.42
5 0.014 0.377 0.271- 10 1.42 157 1.42 169 1.42
6 0.139 0.300 0.716- 9 1.42 14 1.42 2 1.42
7 0.223 0.382 0.714- 12 1.42 67 1.42 55 1.42
8 0.098 0.295 0.270- 11 1.42 4 1.42 16 1.42
9 0.223 0.300 0.716- 6 1.42 69 1.42 55 1.42
10 0.098 0.377 0.271- 5 1.42 4 1.42 18 1.42
11 0.014 0.295 0.271- 8 1.42 175 1.42 157 1.42
12 0.139 0.382 0.714- 7 1.42 2 1.42 20 1.42
13 0.222 0.416 0.290- 18 1.42 73 1.42 57 1.42
14 0.098 0.261 0.698- 17 1.42 6 1.42 22 1.42
15 0.014 0.421 0.694- 20 1.42 163 1.42 179 1.42
16 0.139 0.257 0.290- 19 1.42 24 1.42 8 1.42
17 0.014 0.261 0.698- 14 1.42 165 1.42 181 1.42
18 0.139 0.416 0.290- 13 1.42 10 1.42 26 1.42
19 0.223 0.257 0.290- 16 1.42 79 1.42 63 1.42
20 0.098 0.421 0.694- 15 1.42 28 1.42 12 1.42
21 0.014 0.451 0.320- 26 1.42 185 1.42 169 1.42
22 0.139 0.227 0.668- 25 1.42 14 1.42 30 1.42
23 0.223 0.455 0.662- 28 1.42 83 1.42 67 1.43
24 0.098 0.223 0.321- 27 1.42 16 1.42 32 1.42
25 0.223 0.227 0.668- 22 1.42 69 1.42 85 1.42
26 0.098 0.451 0.320- 21 1.42 34 1.42 18 1.42
27 0.014 0.223 0.321- 24 1.42 175 1.42 191 1.42
28 0.139 0.455 0.662- 23 1.42 36 1.42 20 1.42
29 0.223 0.480 0.360- 34 1.42 73 1.42 89 1.43
30 0.098 0.198 0.627- 33 1.42 38 1.42 22 1.42
31 0.014 0.483 0.621- 36 1.42 179 1.42 195 1.42
32 0.139 0.195 0.363- 35 1.42 40 1.42 24 1.42
33 0.014 0.198 0.627- 30 1.42 197 1.42 181 1.42
34 0.139 0.480 0.360- 29 1.42 26 1.42 42 1.42
35 0.223 0.195 0.363- 32 1.42 79 1.42 95 1.42
36 0.098 0.483 0.621- 31 1.42 28 1.42 44 1.42
37 0.014 0.501 0.408- 42 1.42 185 1.42 201 1.43
38 0.139 0.178 0.578- 41 1.42 30 1.42 46 1.42
39 0.223 0.504 0.572- 44 1.42 99 1.43 83 1.43
40 0.098 0.176 0.413- 43 1.42 48 1.42 32 1.42
41 0.223 0.178 0.578- 38 1.42 85 1.42 101 1.42
42 0.097 0.501 0.408- 37 1.42 34 1.42 50 1.43
43 0.014 0.176 0.413- 40 1.42 207 1.42 191 1.42
44 0.139 0.504 0.572- 39 1.42 52 1.42 36 1.42
45 0.222 0.514 0.462- 50 1.41 99 1.43 89 1.43
46 0.098 0.167 0.524- 49 1.42 48 1.42 38 1.42
47 0.014 0.514 0.518- 52 1.41 195 1.42 201 1.42
48 0.139 0.166 0.468- 51 1.42 40 1.42 46 1.42
49 0.014 0.167 0.524- 46 1.42 197 1.42 207 1.42
50 0.139 0.513 0.462- 45 1.41 52 1.42 42 1.43
51 0.223 0.166 0.468- 48 1.42 95 1.42 101 1.42
52 0.097 0.514 0.518- 47 1.41 44 1.42 50 1.42
53 0.473 0.336 0.264- 56 1.42 109 1.42 115 1.42
54 0.348 0.341 0.722- 55 1.42 64 1.42 58 1.42
55 0.264 0.341 0.722- 54 1.42 9 1.42 7 1.42
56 0.389 0.336 0.264- 53 1.42 62 1.42 60 1.42
57 0.264 0.377 0.271- 62 1.42 1 1.42 13 1.42
58 0.389 0.300 0.717- 61 1.42 66 1.42 54 1.42
59 0.473 0.382 0.714- 64 1.42 119 1.42 107 1.42
60 0.348 0.295 0.270- 63 1.42 56 1.42 68 1.42
61 0.473 0.300 0.717- 58 1.42 121 1.42 107 1.42
62 0.348 0.377 0.271- 57 1.42 70 1.42 56 1.42
63 0.264 0.295 0.270- 60 1.42 19 1.42 1 1.42
64 0.389 0.382 0.714- 59 1.42 54 1.42 72 1.42
65 0.472 0.416 0.290- 70 1.42 125 1.42 109 1.42
66 0.348 0.261 0.698- 69 1.42 58 1.42 74 1.42
67 0.264 0.421 0.693- 72 1.42 7 1.42 23 1.43
68 0.389 0.257 0.290- 71 1.42 76 1.42 60 1.42
69 0.264 0.261 0.698- 66 1.42 9 1.42 25 1.42
70 0.389 0.416 0.290- 65 1.42 62 1.42 78 1.42
71 0.473 0.257 0.290- 68 1.42 131 1.42 115 1.42
72 0.348 0.420 0.693- 67 1.42 80 1.42 64 1.42
73 0.264 0.451 0.321- 78 1.42 13 1.42 29 1.42
74 0.389 0.226 0.668- 77 1.42 66 1.42 82 1.42
75 0.473 0.454 0.662- 80 1.42 135 1.42 119 1.42
76 0.348 0.223 0.321- 79 1.42 68 1.42 84 1.42
77 0.473 0.226 0.668- 74 1.42 121 1.42 137 1.42
78 0.347 0.451 0.321- 86 1.42 73 1.42 70 1.42
79 0.264 0.223 0.321- 76 1.42 19 1.42 35 1.42
80 0.389 0.455 0.662- 75 1.42 72 1.42 88 1.43
81 0.472 0.480 0.359- 125 1.41 86 1.42 141 1.43
82 0.348 0.198 0.627- 85 1.42 90 1.42 74 1.42
83 0.264 0.483 0.621- 88 1.42 23 1.42 39 1.43
84 0.389 0.195 0.363- 87 1.42 92 1.42 76 1.42
85 0.264 0.198 0.627- 82 1.42 41 1.42 25 1.42
86 0.389 0.480 0.360- 78 1.42 81 1.42 94 1.43
87 0.473 0.195 0.363- 84 1.42 131 1.42 147 1.42
88 0.348 0.483 0.621- 96 1.42 83 1.42 80 1.43
89 0.264 0.502 0.408- 94 1.41 29 1.43 45 1.43
90 0.389 0.178 0.578- 93 1.42 82 1.42 98 1.42
91 0.472 0.503 0.573- 135 1.41 96 1.41 151 1.44
92 0.348 0.176 0.413- 95 1.42 84 1.42 100 1.42
93 0.473 0.178 0.578- 90 1.42 137 1.42 153 1.42
94 0.347 0.503 0.407- 89 1.41 86 1.43 102 1.44
95 0.264 0.176 0.413- 92 1.42 51 1.42 35 1.42
96 0.389 0.504 0.573- 91 1.41 88 1.42 104 1.45
97 0.473 0.515 0.461- 102 1.43 141 1.44 151 1.46
98 0.348 0.167 0.524- 101 1.42 90 1.42 100 1.42
99 0.264 0.516 0.518- 39 1.43 45 1.43 104 1.43
100 0.389 0.166 0.468- 103 1.42 92 1.42 98 1.42
101 0.264 0.167 0.524- 98 1.42 41 1.42 51 1.42
102 0.389 0.517 0.461- 97 1.43 94 1.44 104 1.46
103 0.473 0.166 0.468- 100 1.42 147 1.42 153 1.42
104 0.348 0.519 0.519- 99 1.43 96 1.45 102 1.46
105 0.723 0.336 0.265- 108 1.42 161 1.42 167 1.42
106 0.598 0.341 0.722- 107 1.42 110 1.42 116 1.42
107 0.514 0.341 0.722- 106 1.42 61 1.42 59 1.42
108 0.639 0.336 0.265- 105 1.42 114 1.42 112 1.42
109 0.514 0.377 0.271- 114 1.42 53 1.42 65 1.42
110 0.639 0.300 0.717- 113 1.42 118 1.42 106 1.42
111 0.723 0.382 0.714- 116 1.42 159 1.42 171 1.42
112 0.598 0.295 0.271- 115 1.42 120 1.42 108 1.42
113 0.723 0.300 0.717- 110 1.42 173 1.42 159 1.42
114 0.598 0.377 0.271- 109 1.42 108 1.42 122 1.42
115 0.514 0.295 0.271- 112 1.42 71 1.42 53 1.42
116 0.639 0.382 0.714- 124 1.42 111 1.42 106 1.42
117 0.723 0.416 0.291- 122 1.42 161 1.42 177 1.42
118 0.598 0.261 0.698- 121 1.42 110 1.42 126 1.42
119 0.514 0.420 0.694- 124 1.42 59 1.42 75 1.42
120 0.639 0.257 0.290- 123 1.42 128 1.42 112 1.42
121 0.514 0.261 0.698- 118 1.42 61 1.42 77 1.42
122 0.639 0.416 0.291- 117 1.42 130 1.42 114 1.42
123 0.723 0.257 0.290- 120 1.42 183 1.42 167 1.42
124 0.598 0.420 0.694- 119 1.42 116 1.42 132 1.42
125 0.514 0.451 0.320- 81 1.41 65 1.42 130 1.43
126 0.639 0.226 0.668- 129 1.42 118 1.42 134 1.42
127 0.723 0.454 0.661- 132 1.42 171 1.42 187 1.43
128 0.598 0.222 0.321- 131 1.42 120 1.42 136 1.42
129 0.723 0.226 0.668- 126 1.42 173 1.42 189 1.42
130 0.598 0.451 0.321- 138 1.42 122 1.42 125 1.43
131 0.514 0.222 0.321- 128 1.42 71 1.42 87 1.42
132 0.639 0.454 0.662- 127 1.42 140 1.42 124 1.42
133 0.723 0.480 0.360- 138 1.42 177 1.42 193 1.43
134 0.598 0.198 0.627- 137 1.42 142 1.42 126 1.42
135 0.514 0.482 0.620- 91 1.41 75 1.42 140 1.43
136 0.639 0.195 0.363- 139 1.42 144 1.42 128 1.42
137 0.514 0.198 0.627- 134 1.42 93 1.42 77 1.42
138 0.640 0.480 0.359- 130 1.42 133 1.42 146 1.43
139 0.723 0.195 0.363- 136 1.42 199 1.42 183 1.42
140 0.598 0.482 0.620- 148 1.41 132 1.42 135 1.43
141 0.513 0.504 0.405- 81 1.43 146 1.44 97 1.44
142 0.639 0.178 0.578- 145 1.42 134 1.42 150 1.42
143 0.722 0.504 0.573- 148 1.41 187 1.42 203 1.45
144 0.598 0.176 0.413- 147 1.42 152 1.42 136 1.42
145 0.723 0.178 0.578- 142 1.42 189 1.42 205 1.42
146 0.598 0.505 0.405- 138 1.43 141 1.44 154 1.45
147 0.514 0.176 0.413- 144 1.42 103 1.42 87 1.42
148 0.639 0.503 0.572- 143 1.41 140 1.41 156 1.43
149 0.723 0.518 0.461- 154 1.44 193 1.44 203 1.46
150 0.598 0.167 0.524- 153 1.42 142 1.42 152 1.42
151 0.514 0.517 0.519- 156 1.42 91 1.44 97 1.46
152 0.639 0.166 0.468- 155 1.42 144 1.42 150 1.42
153 0.514 0.167 0.524- 150 1.42 93 1.42 103 1.42
154 0.638 0.517 0.461- 149 1.44 146 1.45 156 1.46
155 0.723 0.166 0.468- 152 1.42 199 1.42 205 1.42
156 0.598 0.517 0.519- 151 1.42 148 1.43 154 1.46
157 0.973 0.336 0.264- 160 1.42 5 1.42 11 1.42
158 0.848 0.341 0.722- 159 1.42 162 1.42 168 1.42
159 0.764 0.341 0.722- 158 1.42 111 1.42 113 1.42
160 0.889 0.336 0.264- 157 1.42 166 1.42 164 1.42
161 0.764 0.377 0.271- 166 1.42 105 1.42 117 1.42
162 0.889 0.300 0.716- 165 1.42 170 1.42 158 1.42
163 0.973 0.382 0.714- 168 1.42 3 1.42 15 1.42
164 0.848 0.295 0.271- 167 1.42 160 1.42 172 1.42
165 0.973 0.300 0.716- 162 1.42 17 1.42 3 1.42
166 0.848 0.377 0.271- 161 1.42 160 1.42 174 1.42
167 0.764 0.295 0.271- 164 1.42 105 1.42 123 1.42
168 0.889 0.382 0.713- 163 1.42 176 1.42 158 1.42
169 0.973 0.416 0.290- 174 1.42 21 1.42 5 1.42
170 0.848 0.261 0.698- 173 1.42 178 1.42 162 1.42
171 0.764 0.420 0.693- 176 1.42 127 1.42 111 1.42
172 0.889 0.257 0.290- 175 1.42 180 1.42 164 1.42
173 0.764 0.261 0.698- 170 1.42 113 1.42 129 1.42
174 0.889 0.416 0.290- 169 1.42 166 1.42 182 1.42
175 0.973 0.257 0.290- 172 1.42 27 1.42 11 1.42
176 0.848 0.421 0.693- 171 1.42 168 1.42 184 1.43
177 0.764 0.451 0.321- 182 1.42 133 1.42 117 1.42
178 0.889 0.227 0.668- 181 1.42 170 1.42 186 1.42
179 0.973 0.455 0.662- 184 1.42 31 1.42 15 1.42
180 0.848 0.223 0.321- 183 1.42 172 1.42 188 1.42
181 0.973 0.227 0.668- 178 1.42 17 1.42 33 1.42
182 0.848 0.451 0.321- 177 1.42 190 1.42 174 1.42
183 0.764 0.222 0.321- 180 1.42 123 1.42 139 1.42
184 0.889 0.455 0.662- 179 1.42 192 1.42 176 1.43
185 0.973 0.480 0.360- 190 1.42 21 1.42 37 1.42
186 0.848 0.198 0.627- 189 1.42 194 1.42 178 1.42
187 0.764 0.483 0.620- 143 1.42 192 1.42 127 1.43
188 0.889 0.195 0.363- 191 1.42 196 1.42 180 1.42
189 0.764 0.198 0.627- 186 1.42 145 1.42 129 1.42
190 0.889 0.480 0.361- 185 1.42 182 1.42 198 1.43
191 0.973 0.195 0.363- 188 1.42 27 1.42 43 1.42
192 0.848 0.483 0.621- 187 1.42 184 1.42 200 1.43
193 0.764 0.503 0.407- 198 1.41 133 1.43 149 1.44
194 0.889 0.178 0.578- 197 1.42 186 1.42 202 1.42
195 0.973 0.504 0.572- 200 1.42 47 1.42 31 1.42
196 0.848 0.176 0.413- 199 1.42 204 1.42 188 1.42
197 0.973 0.178 0.578- 194 1.42 33 1.42 49 1.42
198 0.848 0.502 0.408- 193 1.41 190 1.43 206 1.43
199 0.764 0.176 0.413- 196 1.42 155 1.42 139 1.42
200 0.889 0.504 0.572- 195 1.42 192 1.43 208 1.43
201 0.973 0.514 0.462- 206 1.41 47 1.42 37 1.43
202 0.848 0.167 0.524- 205 1.42 194 1.42 204 1.42
203 0.764 0.519 0.519- 208 1.43 143 1.45 149 1.46
204 0.889 0.166 0.468- 207 1.42 196 1.42 202 1.42
205 0.764 0.167 0.524- 202 1.42 145 1.42 155 1.42
206 0.889 0.514 0.462- 201 1.41 208 1.43 198 1.43
207 0.973 0.166 0.468- 204 1.42 43 1.42 49 1.42
208 0.848 0.516 0.518- 206 1.43 200 1.43 203 1.43
209 0.455 0.602 0.422- 219 2.57 217 2.59 215 2.62 216 2.63 211 2.63 210 2.71
210 0.374 0.620 0.525- 212 2.48 211 2.53 213 2.60 220 2.61 209 2.71 217 2.75
211 0.378 0.677 0.441- 212 2.49 220 2.52 210 2.53 223 2.62 218 2.62 209 2.63 219 2.63 214 2.67
212 0.309 0.693 0.538- 210 2.48 211 2.49 220 2.54 214 2.57 224 2.62 213 2.64
213 0.393 0.660 0.629- 225 2.52 220 2.54 221 2.56 210 2.60 212 2.64
214 0.304 0.754 0.457- 226 2.50 224 2.50 223 2.54 212 2.57 222 2.61 211 2.67
215 0.525 0.641 0.329- 218 2.49 219 2.52 228 2.54 209 2.62 216 2.69
216 0.609 0.603 0.419- 219 2.56 217 2.58 229 2.61 209 2.63 227 2.68 215 2.69
217 0.535 0.616 0.520- 221 2.55 216 2.58 209 2.59 219 2.61 220 2.64 230 2.70 210 2.75 227 2.86
218 0.453 0.712 0.348- 215 2.49 228 2.55 219 2.55 232 2.56 223 2.56 222 2.57 211 2.62
219 0.532 0.676 0.433- 215 2.52 218 2.55 216 2.56 228 2.56 209 2.57 220 2.60 217 2.61 230 2.63
211 2.63 229 2.65 223 2.71 233 2.72
220 0.458 0.692 0.534- 211 2.52 213 2.54 212 2.54 225 2.55 221 2.55 219 2.60 210 2.61 223 2.61
224 2.64 217 2.64 234 2.72 230 2.75
221 0.544 0.660 0.619- 217 2.55 220 2.55 230 2.55 235 2.56 225 2.56 213 2.56 231 2.56
222 0.378 0.786 0.362- 223 2.51 232 2.56 218 2.57 226 2.58 214 2.61
223 0.452 0.753 0.450- 222 2.51 224 2.52 214 2.54 226 2.54 218 2.56 232 2.57 234 2.61 220 2.61
211 2.62 236 2.64 219 2.71 233 2.74
224 0.385 0.769 0.550- 214 2.50 226 2.52 223 2.52 225 2.60 234 2.62 212 2.62 237 2.63 220 2.64
225 0.468 0.733 0.636- 213 2.52 220 2.55 221 2.56 235 2.57 238 2.58 234 2.59 224 2.60
226 0.379 0.826 0.466- 214 2.50 224 2.52 223 2.54 222 2.58 237 2.61 236 2.63
227 0.703 0.621 0.514- 239 2.46 229 2.53 230 2.59 231 2.63 216 2.68 217 2.86
228 0.603 0.712 0.343- 215 2.54 218 2.55 233 2.55 240 2.56 219 2.56 232 2.56 229 2.60
229 0.688 0.678 0.430- 239 2.49 230 2.52 227 2.53 228 2.60 216 2.61 233 2.62 219 2.65 241 2.68
230 0.620 0.692 0.529- 229 2.52 231 2.53 239 2.53 235 2.55 221 2.55 227 2.59 233 2.61 242 2.62
219 2.63 217 2.70 234 2.74 220 2.75
231 0.694 0.662 0.620- 235 2.51 230 2.53 221 2.56 227 2.63 239 2.66
232 0.528 0.785 0.359- 222 2.56 218 2.56 228 2.56 240 2.56 233 2.57 223 2.57 236 2.59
233 0.614 0.753 0.445- 240 2.52 242 2.52 241 2.55 243 2.55 228 2.55 232 2.57 234 2.60 230 2.61
229 2.62 236 2.64 219 2.72 223 2.74
234 0.539 0.770 0.545- 238 2.51 236 2.52 237 2.53 244 2.54 235 2.58 225 2.59 233 2.60 223 2.61
224 2.62 242 2.63 220 2.72 230 2.74
235 0.619 0.733 0.631- 231 2.51 230 2.55 221 2.56 238 2.57 225 2.57 234 2.58 242 2.61
236 0.534 0.828 0.462- 237 2.51 244 2.51 234 2.52 232 2.59 226 2.63 243 2.64 223 2.64 233 2.64
237 0.466 0.843 0.561- 244 2.50 236 2.51 234 2.53 238 2.58 226 2.61 224 2.63
238 0.545 0.806 0.648- 234 2.51 235 2.57 237 2.58 225 2.58 244 2.59
239 0.768 0.694 0.522- 227 2.46 229 2.49 230 2.53 241 2.57 242 2.61 231 2.66
240 0.679 0.786 0.352- 233 2.52 228 2.56 232 2.56 241 2.59 243 2.60
241 0.763 0.756 0.441- 243 2.50 242 2.50 233 2.55 239 2.57 240 2.59 229 2.68
242 0.693 0.769 0.539- 241 2.50 243 2.51 233 2.52 235 2.61 239 2.61 230 2.62 234 2.63 244 2.65
243 0.688 0.826 0.456- 241 2.50 242 2.51 233 2.55 244 2.59 240 2.60 236 2.64
244 0.613 0.843 0.556- 237 2.50 236 2.51 234 2.54 238 2.59 243 2.59 242 2.65
LATTYP: Found a simple orthorhombic cell.
ALAT = 17.0000000000
B/A-ratio = 1.2941176471
C/A-ratio = 1.7647058824
Lattice vectors:
A1 = ( -17.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 22.0000000000)
A3 = ( 0.0000000000, 30.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 11220.0000
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
position of ions in fractional coordinates (direct lattice)
0.222561980 0.336447920 0.264187680
0.097637090 0.341410870 0.721493890
0.014135880 0.341410840 0.721450550
0.139026470 0.336471910 0.264197200
0.014016650 0.377390840 0.270995190
0.139117260 0.300331470 0.716321770
0.222627780 0.382171690 0.713633280
0.097585860 0.295491190 0.270493590
0.222610130 0.300272180 0.716391720
0.097557030 0.377394460 0.270905810
0.014102980 0.295480590 0.270511950
0.139060210 0.382226180 0.713654750
0.222439430 0.416136590 0.290080170
0.097698280 0.261329670 0.698136100
0.014066710 0.420788790 0.693584880
0.139116070 0.256749420 0.289765260
0.014154750 0.261332100 0.698143730
0.138969830 0.416194830 0.289947240
0.222651330 0.256732900 0.289746280
0.097643380 0.420787430 0.693633000
0.013997580 0.450960600 0.320349940
0.139191710 0.226574570 0.667916760
0.222692900 0.454941330 0.661984470
0.097688060 0.222557450 0.321151930
0.222666480 0.226546590 0.667934110
0.097553790 0.450967100 0.320259910
0.014167620 0.222535940 0.321154670
0.139121710 0.455012120 0.662264050
0.222523040 0.479983510 0.360329390
0.097732750 0.198225200 0.627044480
0.014033170 0.483198730 0.621243390
0.139199680 0.195015480 0.363021940
0.014219620 0.198223340 0.627059810
0.138980020 0.479905540 0.360229000
0.222667460 0.195024190 0.363037210
0.097640630 0.483187820 0.621274960
0.014182760 0.501398770 0.408244730
0.139204070 0.178026430 0.578065440
0.222545910 0.504200780 0.572457500
0.097746680 0.175956780 0.412892260
0.222740570 0.178026250 0.578079980
0.097489430 0.501359110 0.408214280
0.014208920 0.175956570 0.412891060
0.139075140 0.503643290 0.572440170
0.222318270 0.514346580 0.461962990
0.097725130 0.167164310 0.523819020
0.014241810 0.514216880 0.518160490
0.139220410 0.166472090 0.467602430
0.014251800 0.167168830 0.523822800
0.139177810 0.513473970 0.461985610
0.222735230 0.166469850 0.467606990
0.097462510 0.514176260 0.518156580
0.472655100 0.336396350 0.264312790
0.347558100 0.341217870 0.721851640
0.264084960 0.341323440 0.721628470
0.389067650 0.336385850 0.264192060
0.263988840 0.377335080 0.270976110
0.389100750 0.300141470 0.716704430
0.472615970 0.381911090 0.714219450
0.347591810 0.295425030 0.270394180
0.472634550 0.300065990 0.716823190
0.347556590 0.377272470 0.270974390
0.264093940 0.295454680 0.270404580
0.389021520 0.382011680 0.713966220
0.472494230 0.416008520 0.290229340
0.347667980 0.261198520 0.698356050
0.264108480 0.420594450 0.693397660
0.389116800 0.256688090 0.289738890
0.264106310 0.261268590 0.698260470
0.389000190 0.415982670 0.290209650
0.472672360 0.256664780 0.289775810
0.347586530 0.420438390 0.693498070
0.263816190 0.450791540 0.320541530
0.389182790 0.226475350 0.668038160
0.472531350 0.454133450 0.661879440
0.347682730 0.222536280 0.321167460
0.472669710 0.226442990 0.668046460
0.347314830 0.450571450 0.320700340
0.264144390 0.222550580 0.321161290
0.389095940 0.454503380 0.661835460
0.471980350 0.479974360 0.359243660
0.347708850 0.198190840 0.627099250
0.264039400 0.483196750 0.621021810
0.389190100 0.194990510 0.363053650
0.264188160 0.198210500 0.627090930
0.388541550 0.479753540 0.360139080
0.472654210 0.194948310 0.363040150
0.347661510 0.482890780 0.620885500
0.263944570 0.502140360 0.407850300
0.389193240 0.178009910 0.578095090
0.472321420 0.502735150 0.572659020
0.347731770 0.175935610 0.412918250
0.472741990 0.177994370 0.578086660
0.347057540 0.502544240 0.407261090
0.264182660 0.175953770 0.412911530
0.389246160 0.504056220 0.572851550
0.472699520 0.514837340 0.461023900
0.347708070 0.167142030 0.523847480
0.263628870 0.516365430 0.518402100
0.389211800 0.166419390 0.467619220
0.264227850 0.167156280 0.523849750
0.388859950 0.516549940 0.460778520
0.472737330 0.166388190 0.467605260
0.347666640 0.518800650 0.518903390
0.722680340 0.336421970 0.264553200
0.597639450 0.341088530 0.722169740
0.514141060 0.341099340 0.722230290
0.639109970 0.336409670 0.264562800
0.514094380 0.377236060 0.271209640
0.639182730 0.300067980 0.716763060
0.722733010 0.381971610 0.713699040
0.597620270 0.295404450 0.270605180
0.722717220 0.300117220 0.716611900
0.597690490 0.377254470 0.271416820
0.514170520 0.295397090 0.270519270
0.639135530 0.381900750 0.714027180
0.722707950 0.416040370 0.290699460
0.597710060 0.261105540 0.698454180
0.514085760 0.420215810 0.693733810
0.639136770 0.256662500 0.289829810
0.514136130 0.261121890 0.698473720
0.639231310 0.416035190 0.290581630
0.722683020 0.256678610 0.289838600
0.597661220 0.420190630 0.693596330
0.513803280 0.450823930 0.320386270
0.639218860 0.226425080 0.668052450
0.722604480 0.454375550 0.661440110
0.597673880 0.222456560 0.321158240
0.722710020 0.226434910 0.668027430
0.597933530 0.450938810 0.320527320
0.514144180 0.222474110 0.321166030
0.639200600 0.454070000 0.661564650
0.722952920 0.480227600 0.360311880
0.597731750 0.198135560 0.627113330
0.513941820 0.481647000 0.620152350
0.639194040 0.194897030 0.363011990
0.514192990 0.198154440 0.627116750
0.639529330 0.480490090 0.359108820
0.722669220 0.194910350 0.363011730
0.597819760 0.481617840 0.619942400
0.513205550 0.503983100 0.405387000
0.639205230 0.177958130 0.578098030
0.722404130 0.504062400 0.572528140
0.597735290 0.175829170 0.412888160
0.722768780 0.177967240 0.578087670
0.597944770 0.504878410 0.404892430
0.514179070 0.175853860 0.412890840
0.639328350 0.502842280 0.572331670
0.722867600 0.517832750 0.460679210
0.597718570 0.167080040 0.523845570
0.514036150 0.516634090 0.519044710
0.639211730 0.166349130 0.467605420
0.514230940 0.167100320 0.523847680
0.638472120 0.516831360 0.460640480
0.722745440 0.166368350 0.467595630
0.597548450 0.516840260 0.519003760
0.972598340 0.336471340 0.264297510
0.847685180 0.341297590 0.721502630
0.764218800 0.341207290 0.721668580
0.889087880 0.336443900 0.264366930
0.764141790 0.377295620 0.271426140
0.889200350 0.300264920 0.716339110
0.972668740 0.382208240 0.713557050
0.847636230 0.295454330 0.270532350
0.972694240 0.300323700 0.716283280
0.847649060 0.377330920 0.271309450
0.764162850 0.295442800 0.270593810
0.889092770 0.382151390 0.713470820
0.972559950 0.416174720 0.290135700
0.847756980 0.261233050 0.698241150
0.764145690 0.420378200 0.693144700
0.889135840 0.256708670 0.289765390
0.764194500 0.261174870 0.698329430
0.889111400 0.416121120 0.290401340
0.972665650 0.256725830 0.289769520
0.847618920 0.420540730 0.693160600
0.764243610 0.450717340 0.321086890
0.889229120 0.226515460 0.667947590
0.972553020 0.455009480 0.662206690
0.847704270 0.222513150 0.321155500
0.972706060 0.226557350 0.667918540
0.847709760 0.450808190 0.320871220
0.764164980 0.222483880 0.321171300
0.888972700 0.454928370 0.661817210
0.972597120 0.479911310 0.360357720
0.847750560 0.198168730 0.627082500
0.763930630 0.482803860 0.620441640
0.889210490 0.194971100 0.363009870
0.764223440 0.198148520 0.627112470
0.889042660 0.479988070 0.360574480
0.972689090 0.194997820 0.363016630
0.847605780 0.483171530 0.620840430
0.764499230 0.503022530 0.407467020
0.889219790 0.178018190 0.578057060
0.972605170 0.503674640 0.572411680
0.847745760 0.175889320 0.412872670
0.972763700 0.178024130 0.578060790
0.847567930 0.502234010 0.408024390
0.764191660 0.175848060 0.412878040
0.889101120 0.504209390 0.572365190
0.972524300 0.513567730 0.462000380
0.847736660 0.167143560 0.523811420
0.764002710 0.519013150 0.518795960
0.889234270 0.166446560 0.467583710
0.764255010 0.167109850 0.523831970
0.889376340 0.514458440 0.462011440
0.972757040 0.166477190 0.467588410
0.848017110 0.516400550 0.518336080
0.455072910 0.602418800 0.421711500
0.373731890 0.619869520 0.525038680
0.377928970 0.677042400 0.440598540
0.308870570 0.693168660 0.538218770
0.393339370 0.660368730 0.628645060
0.303581480 0.754467300 0.456991430
0.524966090 0.640808800 0.329105010
0.609497840 0.603323710 0.418917040
0.535342500 0.616277200 0.519760030
0.453353590 0.711969320 0.348064130
0.532401620 0.675713820 0.433217840
0.458307720 0.692072150 0.534364880
0.543533470 0.659835100 0.619152910
0.377897220 0.785669310 0.362077670
0.452472290 0.753045000 0.449969840
0.384794450 0.768817790 0.549656430
0.468000100 0.732588490 0.635787540
0.378856810 0.825737780 0.465745440
0.703080910 0.620647800 0.513968210
0.603130250 0.712285640 0.343332980
0.688048210 0.677582000 0.429636740
0.619694530 0.692049930 0.529199430
0.694250990 0.661670470 0.619530720
0.528204910 0.785485770 0.358797150
0.613587920 0.753194920 0.444743860
0.538699410 0.770213520 0.545153930
0.619091320 0.733018690 0.630976060
0.533533980 0.827629950 0.461705900
0.465951320 0.842839000 0.560899280
0.544525870 0.806358400 0.648095480
0.768186200 0.693691340 0.522058750
0.678752620 0.785830360 0.352184250
0.763198820 0.755508220 0.440967640
0.693061890 0.768681350 0.539058180
0.688459450 0.826217870 0.456302870
0.612601130 0.843204350 0.555691610
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)
0.22256198 0.33644792 0.26418768
0.09763709 0.34141087 0.72149389
0.01413588 0.34141084 0.72145055
0.13902647 0.33647191 0.26419720
0.01401665 0.37739084 0.27099519
0.13911726 0.30033147 0.71632177
0.22262778 0.38217169 0.71363328
0.09758586 0.29549119 0.27049359
0.22261013 0.30027218 0.71639172
0.09755703 0.37739446 0.27090581
0.01410298 0.29548059 0.27051195
0.13906021 0.38222618 0.71365475
0.22243943 0.41613659 0.29008017
0.09769828 0.26132967 0.69813610
0.01406671 0.42078879 0.69358488
0.13911607 0.25674942 0.28976526
0.01415475 0.26133210 0.69814373
0.13896983 0.41619483 0.28994724
0.22265133 0.25673290 0.28974628
0.09764338 0.42078743 0.69363300
0.01399758 0.45096060 0.32034994
0.13919171 0.22657457 0.66791676
0.22269290 0.45494133 0.66198447
0.09768806 0.22255745 0.32115193
0.22266648 0.22654659 0.66793411
0.09755379 0.45096710 0.32025991
0.01416762 0.22253594 0.32115467
0.13912171 0.45501212 0.66226405
0.22252304 0.47998351 0.36032939
0.09773275 0.19822520 0.62704448
0.01403317 0.48319873 0.62124339
0.13919968 0.19501548 0.36302194
0.01421962 0.19822334 0.62705981
0.13898002 0.47990554 0.36022900
0.22266746 0.19502419 0.36303721
0.09764063 0.48318782 0.62127496
0.01418276 0.50139877 0.40824473
0.13920407 0.17802643 0.57806544
0.22254591 0.50420078 0.57245750
0.09774668 0.17595678 0.41289226
0.22274057 0.17802625 0.57807998
0.09748943 0.50135911 0.40821428
0.01420892 0.17595657 0.41289106
0.13907514 0.50364329 0.57244017
0.22231827 0.51434658 0.46196299
0.09772513 0.16716431 0.52381902
0.01424181 0.51421688 0.51816049
0.13922041 0.16647209 0.46760243
0.01425180 0.16716883 0.52382280
0.13917781 0.51347397 0.46198561
0.22273523 0.16646985 0.46760699
0.09746251 0.51417626 0.51815658
0.47265510 0.33639635 0.26431279
0.34755810 0.34121787 0.72185164
0.26408496 0.34132344 0.72162847
0.38906765 0.33638585 0.26419206
0.26398884 0.37733508 0.27097611
0.38910075 0.30014147 0.71670443
0.47261597 0.38191109 0.71421945
0.34759181 0.29542503 0.27039418
0.47263455 0.30006599 0.71682319
0.34755659 0.37727247 0.27097439
0.26409394 0.29545468 0.27040458
0.38902152 0.38201168 0.71396622
0.47249423 0.41600852 0.29022934
0.34766798 0.26119852 0.69835605
0.26410848 0.42059445 0.69339766
0.38911680 0.25668809 0.28973889
0.26410631 0.26126859 0.69826047
0.38900019 0.41598267 0.29020965
0.47267236 0.25666478 0.28977581
0.34758653 0.42043839 0.69349807
0.26381619 0.45079154 0.32054153
0.38918279 0.22647535 0.66803816
0.47253135 0.45413345 0.66187944
0.34768273 0.22253628 0.32116746
0.47266971 0.22644299 0.66804646
0.34731483 0.45057145 0.32070034
0.26414439 0.22255058 0.32116129
0.38909594 0.45450338 0.66183546
0.47198035 0.47997436 0.35924366
0.34770885 0.19819084 0.62709925
0.26403940 0.48319675 0.62102181
0.38919010 0.19499051 0.36305365
0.26418816 0.19821050 0.62709093
0.38854155 0.47975354 0.36013908
0.47265421 0.19494831 0.36304015
0.34766151 0.48289078 0.62088550
0.26394457 0.50214036 0.40785030
0.38919324 0.17800991 0.57809509
0.47232142 0.50273515 0.57265902
0.34773177 0.17593561 0.41291825
0.47274199 0.17799437 0.57808666
0.34705754 0.50254424 0.40726109
0.26418266 0.17595377 0.41291153
0.38924616 0.50405622 0.57285155
0.47269952 0.51483734 0.46102390
0.34770807 0.16714203 0.52384748
0.26362887 0.51636543 0.51840210
0.38921180 0.16641939 0.46761922
0.26422785 0.16715628 0.52384975
0.38885995 0.51654994 0.46077852
0.47273733 0.16638819 0.46760526
0.34766664 0.51880065 0.51890339
0.72268034 0.33642197 0.26455320
0.59763945 0.34108853 0.72216974
0.51414106 0.34109934 0.72223029
0.63910997 0.33640967 0.26456280
0.51409438 0.37723606 0.27120964
0.63918273 0.30006798 0.71676306
0.72273301 0.38197161 0.71369904
0.59762027 0.29540445 0.27060518
0.72271722 0.30011722 0.71661190
0.59769049 0.37725447 0.27141682
0.51417052 0.29539709 0.27051927
0.63913553 0.38190075 0.71402718
0.72270795 0.41604037 0.29069946
0.59771006 0.26110554 0.69845418
0.51408576 0.42021581 0.69373381
0.63913677 0.25666250 0.28982981
0.51413613 0.26112189 0.69847372
0.63923131 0.41603519 0.29058163
0.72268302 0.25667861 0.28983860
0.59766122 0.42019063 0.69359633
0.51380328 0.45082393 0.32038627
0.63921886 0.22642508 0.66805245
0.72260448 0.45437555 0.66144011
0.59767388 0.22245656 0.32115824
0.72271002 0.22643491 0.66802743
0.59793353 0.45093881 0.32052732
0.51414418 0.22247411 0.32116603
0.63920060 0.45407000 0.66156465
0.72295292 0.48022760 0.36031188
0.59773175 0.19813556 0.62711333
0.51394182 0.48164700 0.62015235
0.63919404 0.19489703 0.36301199
0.51419299 0.19815444 0.62711675
0.63952933 0.48049009 0.35910882
0.72266922 0.19491035 0.36301173
0.59781976 0.48161784 0.61994240
0.51320555 0.50398310 0.40538700
0.63920523 0.17795813 0.57809803
0.72240413 0.50406240 0.57252814
0.59773529 0.17582917 0.41288816
0.72276878 0.17796724 0.57808767
0.59794477 0.50487841 0.40489243
0.51417907 0.17585386 0.41289084
0.63932835 0.50284228 0.57233167
0.72286760 0.51783275 0.46067921
0.59771857 0.16708004 0.52384557
0.51403615 0.51663409 0.51904471
0.63921173 0.16634913 0.46760542
0.51423094 0.16710032 0.52384768
0.63847212 0.51683136 0.46064048
0.72274544 0.16636835 0.46759563
0.59754845 0.51684026 0.51900376
0.97259834 0.33647134 0.26429751
0.84768518 0.34129759 0.72150263
0.76421880 0.34120729 0.72166858
0.88908788 0.33644390 0.26436693
0.76414179 0.37729562 0.27142614
0.88920035 0.30026492 0.71633911
0.97266874 0.38220824 0.71355705
0.84763623 0.29545433 0.27053235
0.97269424 0.30032370 0.71628328
0.84764906 0.37733092 0.27130945
0.76416285 0.29544280 0.27059381
0.88909277 0.38215139 0.71347082
0.97255995 0.41617472 0.29013570
0.84775698 0.26123305 0.69824115
0.76414569 0.42037820 0.69314470
0.88913584 0.25670867 0.28976539
0.76419450 0.26117487 0.69832943
0.88911140 0.41612112 0.29040134
0.97266565 0.25672583 0.28976952
0.84761892 0.42054073 0.69316060
0.76424361 0.45071734 0.32108689
0.88922912 0.22651546 0.66794759
0.97255302 0.45500948 0.66220669
0.84770427 0.22251315 0.32115550
0.97270606 0.22655735 0.66791854
0.84770976 0.45080819 0.32087122
0.76416498 0.22248388 0.32117130
0.88897270 0.45492837 0.66181721
0.97259712 0.47991131 0.36035772
0.84775056 0.19816873 0.62708250
0.76393063 0.48280386 0.62044164
0.88921049 0.19497110 0.36300987
0.76422344 0.19814852 0.62711247
0.88904266 0.47998807 0.36057448
0.97268909 0.19499782 0.36301663
0.84760578 0.48317153 0.62084043
0.76449923 0.50302253 0.40746702
0.88921979 0.17801819 0.57805706
0.97260517 0.50367464 0.57241168
0.84774576 0.17588932 0.41287267
0.97276370 0.17802413 0.57806079
0.84756793 0.50223401 0.40802439
0.76419166 0.17584806 0.41287804
0.88910112 0.50420939 0.57236519
0.97252430 0.51356773 0.46200038
0.84773666 0.16714356 0.52381142
0.76400271 0.51901315 0.51879596
0.88923427 0.16644656 0.46758371
0.76425501 0.16710985 0.52383197
0.88937634 0.51445844 0.46201144
0.97275704 0.16647719 0.46758841
0.84801711 0.51640055 0.51833608
0.45507291 0.60241880 0.42171150
0.37373189 0.61986952 0.52503868
0.37792897 0.67704240 0.44059854
0.30887057 0.69316866 0.53821877
0.39333937 0.66036873 0.62864506
0.30358148 0.75446730 0.45699143
0.52496609 0.64080880 0.32910501
0.60949784 0.60332371 0.41891704
0.53534250 0.61627720 0.51976003
0.45335359 0.71196932 0.34806413
0.53240162 0.67571382 0.43321784
0.45830772 0.69207215 0.53436488
0.54353347 0.65983510 0.61915291
0.37789722 0.78566931 0.36207767
0.45247229 0.75304500 0.44996984
0.38479445 0.76881779 0.54965643
0.46800010 0.73258849 0.63578754
0.37885681 0.82573778 0.46574544
0.70308091 0.62064780 0.51396821
0.60313025 0.71228564 0.34333298
0.68804821 0.67758200 0.42963674
0.61969453 0.69204993 0.52919943
0.69425099 0.66167047 0.61953072
0.52820491 0.78548577 0.35879715
0.61358792 0.75319492 0.44474386
0.53869941 0.77021352 0.54515393
0.61909132 0.73301869 0.63097606
0.53353398 0.82762995 0.46170590
0.46595132 0.84283900 0.56089928
0.54452587 0.80635840 0.64809548
0.76818620 0.69369134 0.52205875
0.67875262 0.78583036 0.35218425
0.76319882 0.75550822 0.44096764
0.69306189 0.76868135 0.53905818
0.68845945 0.82621787 0.45630287
0.61260113 0.84320435 0.55569161
position of ions in cartesian coordinates (Angst):
3.78355366 10.09343760 5.81212896
1.65983053 10.24232610 15.87286558
0.24030996 10.24232520 15.87191210
2.36344999 10.09415730 5.81233840
0.23828305 11.32172520 5.96189418
2.36499342 9.00994410 15.75907894
3.78467226 11.46515070 15.69993216
1.65895962 8.86473570 5.95085898
3.78437221 9.00816540 15.76061784
1.65846951 11.32183380 5.95992782
0.23975066 8.86441770 5.95126290
2.36402357 11.46678540 15.70040450
3.78147031 12.48409770 6.38176374
1.66087076 7.83989010 15.35899420
0.23913407 12.62366370 15.25886736
2.36497319 7.70248260 6.37483572
0.24063075 7.83996300 15.35916206
2.36248711 12.48584490 6.37883928
3.78507261 7.70198700 6.37441816
1.65993746 12.62362290 15.25992600
0.23795886 13.52881800 7.04769868
2.36625907 6.79723710 14.69416872
3.78577930 13.64823990 14.56365834
1.66069702 6.67672350 7.06534246
3.78533016 6.79639770 14.69455042
1.65841443 13.52901300 7.04571802
0.24084954 6.67607820 7.06540274
2.36506907 13.65036360 14.56980910
3.78289168 14.39950530 7.92724658
1.66145675 5.94675600 13.79497856
0.23856389 14.49596190 13.66735458
2.36639456 5.85046440 7.98648268
0.24173354 5.94670020 13.79531582
2.36266034 14.39716620 7.92503800
3.78534682 5.85072570 7.98681862
1.65989071 14.49563460 13.66804912
0.24110692 15.04196310 8.98138406
2.36646919 5.34079290 12.71743968
3.78328047 15.12602340 12.59406500
1.66169356 5.27870340 9.08362972
3.78658969 5.34078750 12.71775956
1.65732031 15.04077330 8.98071416
0.24155164 5.27869710 9.08360332
2.36427738 15.10929870 12.59368374
3.77941059 15.43039740 10.16318578
1.66132721 5.01492930 11.52401844
0.24211077 15.42650640 11.39953078
2.36674697 4.99416270 10.28725346
0.24228060 5.01506490 11.52410160
2.36602277 15.40421910 10.16368342
3.78649891 4.99409550 10.28735378
1.65686267 15.42528780 11.39944476
8.03513670 10.09189050 5.81488138
5.90848770 10.23653610 15.88073608
4.48944432 10.23970320 15.87582634
6.61415005 10.09157550 5.81222532
4.48781028 11.32005240 5.96147442
6.61471275 9.00424410 15.76749746
8.03447149 11.45733270 15.71282790
5.90906077 8.86275090 5.94867196
8.03478735 9.00197970 15.77011018
5.90846203 11.31817410 5.96143658
4.48959698 8.86364040 5.94890076
6.61336584 11.46035040 15.70725684
8.03240191 12.48025560 6.38504548
5.91035566 7.83595560 15.36383310
4.48984416 12.61783350 15.25474852
6.61498560 7.70064270 6.37425558
4.48980727 7.83805770 15.36173034
6.61300323 12.47948010 6.38461230
8.03543012 7.69994340 6.37506782
5.90897101 12.61315170 15.25695754
4.48487523 13.52374620 7.05191366
6.61610743 6.79426050 14.69683952
8.03303295 13.62400350 14.56134768
5.91060641 6.67608840 7.06568412
8.03538507 6.79328970 14.69702212
5.90435211 13.51714350 7.05540748
4.49045463 6.67651740 7.06554838
6.61463098 13.63510140 14.56038012
8.02366595 14.39923080 7.90336052
5.91105045 5.94572520 13.79618350
4.48866980 14.49590250 13.66247982
6.61623170 5.84971530 7.98718030
4.49119872 5.94631500 13.79600046
6.60520635 14.39260620 7.92305976
8.03512157 5.84844930 7.98688330
5.91024567 14.48672340 13.65948100
4.48705769 15.06421080 8.97270660
6.61628508 5.34029730 12.71809198
8.02946414 15.08205450 12.59849844
5.91144009 5.27806830 9.08420150
8.03661383 5.33983110 12.71790652
5.89997818 15.07632720 8.95974398
4.49110522 5.27861310 9.08405366
6.61718472 15.12168660 12.60273410
8.03589184 15.44512020 10.14252580
5.91103719 5.01426090 11.52464456
4.48169079 15.49096290 11.40484620
6.61660060 4.99258170 10.28762284
4.49187345 5.01468840 11.52469450
6.61061915 15.49649820 10.13712744
8.03653461 4.99164570 10.28731572
5.91033288 15.56401950 11.41587458
12.28556578 10.09265910 5.82017040
10.15987065 10.23265590 15.88773428
8.74039802 10.23298020 15.88906638
10.86486949 10.09229010 5.82038160
8.73960446 11.31708180 5.96661208
10.86610641 9.00203940 15.76878732
12.28646117 11.45914830 15.70137888
10.15954459 8.86213350 5.95331396
12.28619274 9.00351660 15.76546180
10.16073833 11.31763410 5.97117004
8.74089884 8.86191270 5.95142394
10.86530401 11.45702250 15.70859796
12.28603515 12.48121110 6.39538812
10.16107102 7.83316620 15.36599196
8.73945792 12.60647430 15.26214382
10.86532509 7.69987500 6.37625582
8.74031421 7.83365670 15.36642184
10.86693227 12.48105570 6.39279586
12.28561134 7.70035830 6.37644920
10.16024074 12.60571890 15.25911926
8.73465576 13.52471790 7.04849794
10.86672062 6.79275240 14.69715390
12.28427616 13.63126650 14.55168242
10.16045596 6.67369680 7.06548128
12.28607034 6.79304730 14.69660346
10.16487001 13.52816430 7.05160104
8.74045106 6.67422330 7.06565266
10.86641020 13.62210000 14.55442230
12.29019964 14.40682800 7.92686136
10.16143975 5.94406680 13.79649326
8.73701094 14.44941000 13.64335170
10.86629868 5.84691090 7.98626378
8.74128083 5.94463320 13.79656850
10.87199861 14.41470270 7.90039404
12.28537674 5.84731050 7.98625806
10.16293592 14.44853520 13.63873280
8.72449435 15.11949300 8.91851400
10.86648891 5.33874390 12.71815666
12.28087021 15.12187200 12.59561908
10.16149993 5.27487510 9.08353952
12.28706926 5.33901720 12.71792874
10.16506109 15.14635230 8.90763346
8.74104419 5.27561580 9.08359848
10.86858195 15.08526840 12.59129674
12.28874920 15.53498250 10.13494262
10.16121569 5.01240120 11.52460254
8.73861455 15.49902270 11.41898362
10.86659941 4.99047390 10.28731924
8.74192598 5.01300960 11.52464896
10.85402604 15.50494080 10.13409056
12.28667248 4.99105050 10.28710386
10.15832365 15.50520780 11.41808272
16.53417178 10.09414020 5.81454522
14.41064806 10.23892770 15.87305786
12.99171960 10.23621870 15.87670876
15.11449396 10.09331700 5.81607246
12.99041043 11.31886860 5.97137508
15.11640595 9.00794760 15.75946042
16.53536858 11.46624720 15.69825510
14.40981591 8.86362990 5.95171170
16.53580208 9.00971100 15.75823216
14.41003402 11.31992760 5.96880790
12.99076845 8.86328400 5.95306382
15.11457709 11.46454170 15.69635804
16.53351915 12.48524160 6.38298540
14.41186866 7.83699150 15.36130530
12.99047673 12.61134600 15.24918340
15.11530928 7.70126010 6.37483858
12.99130650 7.83524610 15.36324746
15.11489380 12.48363360 6.38882948
16.53531605 7.70177490 6.37492944
14.40952164 12.61622190 15.24953320
12.99214137 13.52152020 7.06391158
15.11689504 6.79546380 14.69484698
16.53340134 13.65028440 14.56854718
14.41097259 6.67539450 7.06542100
16.53600302 6.79672050 14.69420788
14.41106592 13.52424570 7.05916684
12.99080466 6.67451640 7.06576860
15.11253590 13.64785110 14.55997862
16.53415104 14.39733930 7.92786984
14.41175952 5.94506190 13.79581500
12.98682071 14.48411580 13.64971608
15.11657833 5.84913300 7.98621714
12.99179848 5.94445560 13.79647434
15.11372522 14.39964210 7.93263856
16.53571453 5.84993460 7.98636586
14.40929826 14.49514590 13.65848946
12.99648691 15.09067590 8.96427444
15.11673643 5.34054570 12.71725532
16.53428789 15.11023920 12.59305696
14.41167792 5.27667960 9.08319874
16.53698290 5.34072390 12.71733738
14.40865481 15.06702030 8.97653658
12.99125822 5.27544180 9.08331688
15.11471904 15.12628170 12.59203418
16.53291310 15.40703190 10.16400836
14.41152322 5.01430680 11.52385124
12.98804607 15.57039450 11.41351112
15.11698259 4.99339680 10.28684162
12.99233517 5.01329550 11.52430334
15.11939778 15.43375320 10.16425168
16.53686968 4.99431570 10.28694502
14.41629087 15.49201650 11.40339376
7.73623947 18.07256400 9.27765300
6.35344213 18.59608560 11.55085096
6.42479249 20.31127200 9.69316788
5.25079969 20.79505980 11.84081294
6.68676929 19.81106190 13.83019132
5.16088516 22.63401900 10.05381146
8.92442353 19.22426400 7.24031022
10.36146328 18.09971130 9.21617488
9.10082250 18.48831600 11.43472066
7.70701103 21.35907960 7.65741086
9.05082754 20.27141460 9.53079248
7.79123124 20.76216450 11.75602736
9.24006899 19.79505300 13.62136402
6.42425274 23.57007930 7.96570874
7.69202893 22.59135000 9.89933648
6.54150565 23.06453370 12.09244146
7.95600170 21.97765470 13.98732588
6.44056577 24.77213340 10.24639968
11.95237547 18.61943400 11.30730062
10.25321425 21.36856920 7.55332556
11.69681957 20.32746000 9.45200828
10.53480701 20.76149790 11.64238746
11.80226683 19.85011410 13.62967584
8.97948347 23.56457310 7.89353730
10.43099464 22.59584760 9.78436492
9.15788997 23.10640560 11.99338646
10.52455244 21.99056070 13.88147332
9.07007766 24.82889850 10.15752980
7.92117244 25.28517000 12.33978416
9.25693979 24.19075200 14.25810056
13.05916540 20.81074020 11.48529250
11.53879454 23.57491080 7.74805350
12.97437994 22.66524660 9.70128808
11.78205213 23.06044050 11.85927996
11.70381065 24.78653610 10.03866314
10.41421921 25.29613050 12.22521542
--------------------------------------------------------------------------------------------------------
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 1334758. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 32907. 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 1712
Maximum index for augmentation-charges 1825 (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) : 0.9721074E+04 (-0.5556290E+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 = 301545.00950143
-Hartree energ DENC = -383877.43966868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4808.44032280
PAW double counting = 79041.96602680 -78629.86738048
entropy T*S EENTRO = 0.02545503
eigenvalues EBANDS = -12252.17219867
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9721.07425495 eV
energy without entropy = 9721.04879992 energy(sigma->0) = 9721.06576994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2178
total energy-change (2. order) :-0.1055965E+05 (-0.1019196E+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 = 301545.00950143
-Hartree energ DENC = -383877.43966868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4808.44032280
PAW double counting = 79041.96602680 -78629.86738048
entropy T*S EENTRO = 0.03104492
eigenvalues EBANDS = -22811.82656611
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -838.57452259 eV
energy without entropy = -838.60556752 energy(sigma->0) = -838.58487090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1827
total energy-change (2. order) :-0.1468945E+04 (-0.1421843E+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 = 301545.00950143
-Hartree energ DENC = -383877.43966868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4808.44032280
PAW double counting = 79041.96602680 -78629.86738048
entropy T*S EENTRO = -0.13480156
eigenvalues EBANDS = -24280.60555182
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2307.51935479 eV
energy without entropy = -2307.38455323 energy(sigma->0) = -2307.47442094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1917
total energy-change (2. order) :-0.6479995E+02 (-0.6220191E+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 = 301545.00950143
-Hartree energ DENC = -383877.43966868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4808.44032280
PAW double counting = 79041.96602680 -78629.86738048
entropy T*S EENTRO = -0.13549619
eigenvalues EBANDS = -24345.40481045
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2372.31930806 eV
energy without entropy = -2372.18381186 energy(sigma->0) = -2372.27414266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2142
total energy-change (2. order) :-0.2622122E+01 (-0.2517374E+01)
number of electron 1336.0000483 magnetization
augmentation part 190.0031714 magnetization
Broyden mixing:
rms(total) = 0.10103E+02 rms(broyden)= 0.10101E+02
rms(prec ) = 0.11365E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -383877.43966868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4808.44032280
PAW double counting = 79041.96602680 -78629.86738048
entropy T*S EENTRO = -0.21504874
eigenvalues EBANDS = -24347.94738032
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2374.94143048 eV
energy without entropy = -2374.72638173 energy(sigma->0) = -2374.86974756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1962
total energy-change (2. order) :-0.8816530E+03 (-0.1341593E+03)
number of electron 1336.0000505 magnetization
augmentation part 258.2814481 magnetization
Broyden mixing:
rms(total) = 0.21012E+02 rms(broyden)= 0.21008E+02
rms(prec ) = 0.28243E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1108
0.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -383564.94283298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4824.80939973
PAW double counting = 99755.23230136 -99511.51226701
entropy T*S EENTRO = 0.08559995
eigenvalues EBANDS = -25390.38829827
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3256.59439905 eV
energy without entropy = -3256.67999901 energy(sigma->0) = -3256.62293237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2133
total energy-change (2. order) : 0.9952505E+03 (-0.3537748E+02)
number of electron 1336.0000549 magnetization
augmentation part 223.6651151 magnetization
Broyden mixing:
rms(total) = 0.77317E+01 rms(broyden)= 0.77306E+01
rms(prec ) = 0.90557E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4413
0.6339 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -384885.42923134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4839.34932673
PAW double counting = 105633.32876887 -105350.23710013
entropy T*S EENTRO = -0.23022973
eigenvalues EBANDS = -23128.24717921
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2261.34394665 eV
energy without entropy = -2261.11371692 energy(sigma->0) = -2261.26720341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.6577475E+02 (-0.3294969E+02)
number of electron 1336.0000526 magnetization
augmentation part 210.7063386 magnetization
Broyden mixing:
rms(total) = 0.12716E+02 rms(broyden)= 0.12716E+02
rms(prec ) = 0.13798E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5060
1.0816 0.2485 0.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -385265.87653476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4867.59485415
PAW double counting = 117295.98626509 -116985.24058085
entropy T*S EENTRO = 0.09892411
eigenvalues EBANDS = -22869.80331912
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2327.11869323 eV
energy without entropy = -2327.21761734 energy(sigma->0) = -2327.15166794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1854
total energy-change (2. order) : 0.6995664E+02 (-0.1541372E+02)
number of electron 1336.0000514 magnetization
augmentation part 206.4579450 magnetization
Broyden mixing:
rms(total) = 0.79495E+01 rms(broyden)= 0.79491E+01
rms(prec ) = 0.90339E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5221
1.3537 0.2350 0.2499 0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -386161.15816710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4885.03997530
PAW double counting = 128950.21194608 -128637.06176253
entropy T*S EENTRO = 0.10943463
eigenvalues EBANDS = -21924.42517825
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2257.16205372 eV
energy without entropy = -2257.27148835 energy(sigma->0) = -2257.19853193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1845
total energy-change (2. order) :-0.5348877E+01 (-0.1059939E+02)
number of electron 1336.0000477 magnetization
augmentation part 202.9167844 magnetization
Broyden mixing:
rms(total) = 0.71853E+01 rms(broyden)= 0.71848E+01
rms(prec ) = 0.93472E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5520
1.6538 0.3749 0.3749 0.2033 0.1533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -386332.25474663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4892.55978053
PAW double counting = 135977.55834874 -135670.42667926
entropy T*S EENTRO = -0.07795982
eigenvalues EBANDS = -21759.99137289
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2262.51093117 eV
energy without entropy = -2262.43297135 energy(sigma->0) = -2262.48494457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1908
total energy-change (2. order) : 0.6634945E+02 (-0.8633061E+01)
number of electron 1336.0000535 magnetization
augmentation part 202.6769036 magnetization
Broyden mixing:
rms(total) = 0.43271E+01 rms(broyden)= 0.43263E+01
rms(prec ) = 0.48961E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5323
1.7968 0.4076 0.4076 0.2236 0.2236 0.1348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -386848.04508306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4897.17780551
PAW double counting = 142599.44501630 -142304.88653224
entropy T*S EENTRO = 0.10552049
eigenvalues EBANDS = -21170.07990530
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2196.16148015 eV
energy without entropy = -2196.26700065 energy(sigma->0) = -2196.19665365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1818
total energy-change (2. order) : 0.1625478E+02 (-0.3484350E+01)
number of electron 1336.0000485 magnetization
augmentation part 202.1984625 magnetization
Broyden mixing:
rms(total) = 0.26520E+01 rms(broyden)= 0.26515E+01
rms(prec ) = 0.29308E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5455
1.9186 0.5283 0.5283 0.2636 0.2636 0.1804 0.1356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -386913.66557535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4898.03386750
PAW double counting = 145447.84221580 -145161.54643305
entropy T*S EENTRO = 0.15990086
eigenvalues EBANDS = -21080.85237312
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2179.90669921 eV
energy without entropy = -2180.06660007 energy(sigma->0) = -2179.95999950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1854
total energy-change (2. order) : 0.1119169E+01 (-0.1417565E+01)
number of electron 1336.0000492 magnetization
augmentation part 203.1067910 magnetization
Broyden mixing:
rms(total) = 0.24988E+01 rms(broyden)= 0.24985E+01
rms(prec ) = 0.28174E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5367
1.9554 0.6373 0.6373 0.2837 0.2837 0.1358 0.1801 0.1801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -386934.17244304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4897.77074348
PAW double counting = 147677.31690657 -147401.48300320
entropy T*S EENTRO = 0.26250912
eigenvalues EBANDS = -21048.60394098
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2178.78752990 eV
energy without entropy = -2179.05003902 energy(sigma->0) = -2178.87503294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1809
total energy-change (2. order) : 0.2787216E+01 (-0.7744563E+00)
number of electron 1336.0000495 magnetization
augmentation part 203.3795161 magnetization
Broyden mixing:
rms(total) = 0.19412E+01 rms(broyden)= 0.19409E+01
rms(prec ) = 0.21438E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5454
1.8840 0.8215 0.8215 0.3429 0.3429 0.2065 0.2065 0.1362 0.1463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -386954.54145765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4897.19363329
PAW double counting = 148927.43532041 -148659.24048396
entropy T*S EENTRO = 0.19404408
eigenvalues EBANDS = -21017.16306808
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2176.00031376 eV
energy without entropy = -2176.19435784 energy(sigma->0) = -2176.06499512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1845
total energy-change (2. order) : 0.3864396E+00 (-0.5404741E+00)
number of electron 1336.0000494 magnetization
augmentation part 203.7307650 magnetization
Broyden mixing:
rms(total) = 0.16341E+01 rms(broyden)= 0.16340E+01
rms(prec ) = 0.18388E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5703
1.3648 1.3648 1.2206 0.3990 0.3990 0.2428 0.2428 0.1874 0.1370 0.1447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -386979.31335477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4895.98696383
PAW double counting = 149490.60578985 -149229.64845957
entropy T*S EENTRO = 0.12979524
eigenvalues EBANDS = -20983.49630690
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2175.61387418 eV
energy without entropy = -2175.74366942 energy(sigma->0) = -2175.65713926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1791
total energy-change (2. order) :-0.4452226E+00 (-0.4734757E+00)
number of electron 1336.0000491 magnetization
augmentation part 204.6133533 magnetization
Broyden mixing:
rms(total) = 0.16407E+01 rms(broyden)= 0.16406E+01
rms(prec ) = 0.19297E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5903
1.7265 1.7265 0.8587 0.5326 0.3650 0.3650 0.2512 0.1949 0.1949 0.1388
0.1388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -387025.45287271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4895.20324801
PAW double counting = 150161.92901758 -149909.25111026
entropy T*S EENTRO = 0.19559681
eigenvalues EBANDS = -20928.80467433
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2176.05909674 eV
energy without entropy = -2176.25469355 energy(sigma->0) = -2176.12429567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1809
total energy-change (2. order) : 0.3395300E+00 (-0.5219192E+00)
number of electron 1336.0000495 magnetization
augmentation part 205.3899135 magnetization
Broyden mixing:
rms(total) = 0.16707E+01 rms(broyden)= 0.16705E+01
rms(prec ) = 0.19912E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5941
1.8117 1.8117 0.8248 0.8248 0.3864 0.3864 0.2496 0.2091 0.2091 0.1419
0.1419 0.1318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -387074.56865860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4896.02931739
PAW double counting = 151252.43946194 -151005.05698308
entropy T*S EENTRO = 0.28805617
eigenvalues EBANDS = -20874.97245869
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2175.71956671 eV
energy without entropy = -2176.00762288 energy(sigma->0) = -2175.81558543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1809
total energy-change (2. order) : 0.2141504E+01 (-0.3043502E+00)
number of electron 1336.0000500 magnetization
augmentation part 205.8341516 magnetization
Broyden mixing:
rms(total) = 0.10666E+01 rms(broyden)= 0.10664E+01
rms(prec ) = 0.12400E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5940
1.9269 1.9269 0.8862 0.8862 0.3935 0.3935 0.2919 0.2130 0.2130 0.1827
0.1464 0.1349 0.1273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -387108.73263775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4897.38571761
PAW double counting = 152190.13075814 -151945.26087127
entropy T*S EENTRO = 0.20541886
eigenvalues EBANDS = -20837.42814605
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2173.57806230 eV
energy without entropy = -2173.78348116 energy(sigma->0) = -2173.64653525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.9228565E+00 (-0.1253065E+00)
number of electron 1336.0000498 magnetization
augmentation part 206.2356771 magnetization
Broyden mixing:
rms(total) = 0.72898E+00 rms(broyden)= 0.72890E+00
rms(prec ) = 0.81451E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6152
2.1624 2.1624 0.9399 0.9399 0.4012 0.4012 0.3580 0.2293 0.2293 0.2031
0.1875 0.1394 0.1394 0.1207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -387137.95221793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4898.33456811
PAW double counting = 152567.83111942 -152323.23140939
entropy T*S EENTRO = 0.15787268
eigenvalues EBANDS = -20807.91683688
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2172.65520584 eV
energy without entropy = -2172.81307852 energy(sigma->0) = -2172.70783007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1926
total energy-change (2. order) : 0.3310756E+00 (-0.7150021E-01)
number of electron 1336.0000497 magnetization
augmentation part 206.5444101 magnetization
Broyden mixing:
rms(total) = 0.58902E+00 rms(broyden)= 0.58897E+00
rms(prec ) = 0.63785E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6160
2.2937 2.2937 0.9756 0.9756 0.4357 0.4357 0.3006 0.3006 0.2253 0.2253
0.2098 0.1674 0.1421 0.1376 0.1219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -387184.34581182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4899.27798570
PAW double counting = 152667.62906600 -152422.10101234
entropy T*S EENTRO = 0.15483455
eigenvalues EBANDS = -20763.06089047
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2172.32413023 eV
energy without entropy = -2172.47896478 energy(sigma->0) = -2172.37574175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1809
total energy-change (2. order) : 0.1034359E+00 (-0.2381974E-01)
number of electron 1336.0000499 magnetization
augmentation part 206.5456463 magnetization
Broyden mixing:
rms(total) = 0.52795E+00 rms(broyden)= 0.52792E+00
rms(prec ) = 0.57225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6264
2.3677 2.3677 1.0245 1.0245 0.5444 0.5444 0.3683 0.3683 0.2493 0.2164
0.2164 0.1806 0.1508 0.1390 0.1390 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -387216.49674548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4899.85417676
PAW double counting = 152705.42024077 -152459.08143396
entropy T*S EENTRO = 0.17211173
eigenvalues EBANDS = -20732.21074232
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2172.22069436 eV
energy without entropy = -2172.39280608 energy(sigma->0) = -2172.27806493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1809
total energy-change (2. order) : 0.5661774E-01 (-0.1702374E-01)
number of electron 1336.0000498 magnetization
augmentation part 206.4288726 magnetization
Broyden mixing:
rms(total) = 0.47487E+00 rms(broyden)= 0.47485E+00
rms(prec ) = 0.51908E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6349
2.3800 2.3800 1.1528 1.1528 0.6582 0.6582 0.3783 0.3783 0.2923 0.2244
0.2244 0.1907 0.1870 0.1210 0.1399 0.1399 0.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -387256.66435496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4900.44346432
PAW double counting = 152778.88225687 -152531.55532180
entropy T*S EENTRO = 0.17697545
eigenvalues EBANDS = -20693.56879466
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2172.16407662 eV
energy without entropy = -2172.34105207 energy(sigma->0) = -2172.22306844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1809
total energy-change (2. order) : 0.1067198E+00 (-0.1671774E-01)
number of electron 1336.0000499 magnetization
augmentation part 206.2740794 magnetization
Broyden mixing:
rms(total) = 0.34697E+00 rms(broyden)= 0.34694E+00
rms(prec ) = 0.39065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6445
2.4115 2.4115 1.2765 1.2765 0.7217 0.7217 0.4768 0.3590 0.3590 0.2368
0.2368 0.2036 0.2036 0.1717 0.1208 0.1429 0.1351 0.1351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -387299.83371078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4901.03308288
PAW double counting = 152864.35319518 -152615.95187601
entropy T*S EENTRO = 0.16509559
eigenvalues EBANDS = -20651.94484189
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2172.05735687 eV
energy without entropy = -2172.22245246 energy(sigma->0) = -2172.11238873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.6654943E-01 (-0.8648827E-02)
number of electron 1336.0000497 magnetization
augmentation part 206.1958023 magnetization
Broyden mixing:
rms(total) = 0.29186E+00 rms(broyden)= 0.29185E+00
rms(prec ) = 0.32692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6441
2.4568 2.4568 1.3577 1.3577 0.7641 0.7641 0.5407 0.3584 0.3584 0.2548
0.2548 0.2113 0.2113 0.1788 0.1788 0.1209 0.1409 0.1381 0.1331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -387333.02063598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4901.50453209
PAW double counting = 152841.28823742 -152591.79289721
entropy T*S EENTRO = 0.17552034
eigenvalues EBANDS = -20620.26726224
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.99080744 eV
energy without entropy = -2172.16632778 energy(sigma->0) = -2172.04931422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1827
total energy-change (2. order) : 0.5275496E-01 (-0.5936933E-02)
number of electron 1336.0000498 magnetization
augmentation part 206.1679605 magnetization
Broyden mixing:
rms(total) = 0.23591E+00 rms(broyden)= 0.23590E+00
rms(prec ) = 0.26238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6353
2.4793 2.4793 1.4060 1.4060 0.7933 0.7933 0.4943 0.3545 0.3545 0.3459
0.2894 0.2205 0.2205 0.1882 0.1882 0.1594 0.1208 0.1430 0.1362 0.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -387361.75709899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4901.87214951
PAW double counting = 152801.10185007 -152550.77329390
entropy T*S EENTRO = 0.17859045
eigenvalues EBANDS = -20592.68194776
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.93805248 eV
energy without entropy = -2172.11664293 energy(sigma->0) = -2171.99758263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1836
total energy-change (2. order) : 0.1900773E-01 (-0.4160921E-02)
number of electron 1336.0000498 magnetization
augmentation part 206.1601262 magnetization
Broyden mixing:
rms(total) = 0.20308E+00 rms(broyden)= 0.20307E+00
rms(prec ) = 0.22528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6558
2.5233 2.5233 1.5538 1.5538 0.8772 0.8772 0.5585 0.5585 0.3750 0.3750
0.2852 0.2291 0.2291 0.1990 0.1990 0.1717 0.1209 0.1329 0.1379 0.1406
0.1499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -387377.74433481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4902.06645231
PAW double counting = 152770.57048966 -152519.83501707
entropy T*S EENTRO = 0.17898100
eigenvalues EBANDS = -20577.27731398
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.91904475 eV
energy without entropy = -2172.09802575 energy(sigma->0) = -2171.97870508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2241
total energy-change (2. order) : 0.1264324E-01 (-0.2419120E-02)
number of electron 1336.0000498 magnetization
augmentation part 206.1504636 magnetization
Broyden mixing:
rms(total) = 0.17546E+00 rms(broyden)= 0.17545E+00
rms(prec ) = 0.19619E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6620
2.6186 2.6186 1.6378 1.6378 0.9657 0.9657 0.6012 0.6012 0.3726 0.3726
0.2964 0.2323 0.2323 0.2020 0.2020 0.1713 0.1713 0.1208 0.1396 0.1396
0.1325 0.1325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -387408.27596554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4902.37371936
PAW double counting = 152679.20858622 -152427.77245383
entropy T*S EENTRO = 0.18669485
eigenvalues EBANDS = -20547.74868071
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.90640151 eV
energy without entropy = -2172.09309635 energy(sigma->0) = -2171.96863312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2214
total energy-change (2. order) : 0.2036701E-01 (-0.2154770E-02)
number of electron 1336.0000498 magnetization
augmentation part 206.1377589 magnetization
Broyden mixing:
rms(total) = 0.10653E+00 rms(broyden)= 0.10652E+00
rms(prec ) = 0.12051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6564
2.6853 2.6853 1.6620 1.6620 0.9890 0.9890 0.6061 0.6061 0.3724 0.3724
0.3189 0.2533 0.2533 0.2172 0.2172 0.1873 0.1873 0.1630 0.1208 0.1433
0.1364 0.1364 0.1320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -387443.53827695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4902.74951515
PAW double counting = 152583.66274851 -152331.43173455
entropy T*S EENTRO = 0.19167186
eigenvalues EBANDS = -20513.64165667
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.88603450 eV
energy without entropy = -2172.07770635 energy(sigma->0) = -2171.94992512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1845
total energy-change (2. order) : 0.1807013E-02 (-0.1798890E-02)
number of electron 1336.0000498 magnetization
augmentation part 206.1285442 magnetization
Broyden mixing:
rms(total) = 0.84955E-01 rms(broyden)= 0.84947E-01
rms(prec ) = 0.96547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7103
3.3762 2.7344 1.7190 1.7190 1.1606 1.1606 0.7426 0.6686 0.6686 0.3672
0.3672 0.2885 0.2494 0.2226 0.2226 0.1967 0.1913 0.1729 0.1549 0.1208
0.1418 0.1371 0.1337 0.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -387463.45944301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4902.98149639
PAW double counting = 152548.84053361 -152296.20745307
entropy T*S EENTRO = 0.19491296
eigenvalues EBANDS = -20494.35597252
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.88422748 eV
energy without entropy = -2172.07914044 energy(sigma->0) = -2171.94919847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2511
total energy-change (2. order) :-0.7546262E-02 (-0.1725110E-02)
number of electron 1336.0000498 magnetization
augmentation part 206.1180686 magnetization
Broyden mixing:
rms(total) = 0.34261E-01 rms(broyden)= 0.34238E-01
rms(prec ) = 0.40038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7090
3.7009 2.5815 1.7531 1.7531 1.2006 1.2006 0.7776 0.6746 0.6746 0.3677
0.3677 0.3202 0.3043 0.2304 0.2304 0.2131 0.2037 0.1821 0.1728 0.1208
0.1514 0.1420 0.1369 0.1338 0.1299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -387518.71628076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.58948896
PAW double counting = 152474.39987611 -152220.81458889
entropy T*S EENTRO = 0.20501957
eigenvalues EBANDS = -20440.67698687
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.89177375 eV
energy without entropy = -2172.09679332 energy(sigma->0) = -2171.96011360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1683
total energy-change (2. order) :-0.5853020E-02 (-0.1757331E-02)
number of electron 1336.0000498 magnetization
augmentation part 206.1058748 magnetization
Broyden mixing:
rms(total) = 0.22269E-01 rms(broyden)= 0.22255E-01
rms(prec ) = 0.26808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7448
4.3033 2.7151 1.7499 1.7499 1.2391 1.2391 0.8940 0.8940 0.6398 0.6398
0.3684 0.3684 0.2932 0.2383 0.2252 0.2252 0.2092 0.2023 0.1833 0.1725
0.1208 0.1518 0.1420 0.1369 0.1338 0.1300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -387530.07969165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.70992087
PAW double counting = 152472.03106041 -152218.33644619
entropy T*S EENTRO = 0.20835199
eigenvalues EBANDS = -20429.55252034
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.89762677 eV
energy without entropy = -2172.10597876 energy(sigma->0) = -2171.96707743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2367
total energy-change (2. order) :-0.1368084E-01 (-0.2779363E-03)
number of electron 1336.0000498 magnetization
augmentation part 206.1141686 magnetization
Broyden mixing:
rms(total) = 0.25230E-01 rms(broyden)= 0.25226E-01
rms(prec ) = 0.29417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7416
4.4350 2.8060 1.7834 1.7834 1.2379 1.2379 0.9504 0.9504 0.6365 0.6365
0.3684 0.3684 0.2909 0.2651 0.2372 0.2372 0.2151 0.2151 0.1971 0.1836
0.1719 0.1208 0.1518 0.1419 0.1369 0.1337 0.1300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -387549.62723244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.83739543
PAW double counting = 152430.33015135 -152176.49957951
entropy T*S EENTRO = 0.21197424
eigenvalues EBANDS = -20410.28571482
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.91130760 eV
energy without entropy = -2172.12328184 energy(sigma->0) = -2171.98196568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1791
total energy-change (2. order) :-0.4722939E-02 (-0.2004674E-03)
number of electron 1336.0000498 magnetization
augmentation part 206.1130373 magnetization
Broyden mixing:
rms(total) = 0.21279E-01 rms(broyden)= 0.21276E-01
rms(prec ) = 0.24712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7614
4.9543 2.8501 1.8154 1.8154 1.2339 1.2339 1.0053 1.0053 0.6293 0.6293
0.6501 0.3683 0.3683 0.2946 0.2386 0.2386 0.2190 0.2190 0.1965 0.1889
0.1778 0.1724 0.1208 0.1516 0.1420 0.1369 0.1337 0.1300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -387554.97108343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.85036677
PAW double counting = 152420.81655668 -152167.00576132
entropy T*S EENTRO = 0.21332722
eigenvalues EBANDS = -20404.94113462
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.91603054 eV
energy without entropy = -2172.12935776 energy(sigma->0) = -2171.98713961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.8189548E-02 (-0.7345899E-04)
number of electron 1336.0000498 magnetization
augmentation part 206.1162947 magnetization
Broyden mixing:
rms(total) = 0.23975E-01 rms(broyden)= 0.23974E-01
rms(prec ) = 0.27117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7779
5.4484 2.8396 1.8717 1.8717 1.2408 1.2408 1.2167 0.9614 0.8233 0.6375
0.6375 0.3683 0.3683 0.3071 0.2775 0.2519 0.2251 0.2251 0.2051 0.2051
0.1824 0.1736 0.1654 0.1208 0.1518 0.1419 0.1369 0.1337 0.1300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -387565.82493441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.88469474
PAW double counting = 152395.26255041 -152141.44214515
entropy T*S EENTRO = 0.21429765
eigenvalues EBANDS = -20394.14038147
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.92422009 eV
energy without entropy = -2172.13851774 energy(sigma->0) = -2171.99565264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1782
total energy-change (2. order) :-0.5889623E-02 (-0.6431548E-04)
number of electron 1336.0000498 magnetization
augmentation part 206.1165892 magnetization
Broyden mixing:
rms(total) = 0.23269E-01 rms(broyden)= 0.23268E-01
rms(prec ) = 0.25931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7749
5.5497 2.8440 1.9065 1.9065 1.3701 1.2468 1.2468 0.8706 0.8706 0.6338
0.6338 0.4562 0.3676 0.3676 0.2879 0.2646 0.2317 0.2317 0.2120 0.2120
0.1945 0.1858 0.1723 0.1681 0.1208 0.1516 0.1420 0.1369 0.1337 0.1300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -387574.58673291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.90600716
PAW double counting = 152379.98864758 -152126.18441147
entropy T*S EENTRO = 0.21466618
eigenvalues EBANDS = -20385.38998441
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.93010971 eV
energy without entropy = -2172.14477589 energy(sigma->0) = -2172.00166510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1575
total energy-change (2. order) :-0.2236688E-02 (-0.2239950E-04)
number of electron 1336.0000498 magnetization
augmentation part 206.1166110 magnetization
Broyden mixing:
rms(total) = 0.21356E-01 rms(broyden)= 0.21355E-01
rms(prec ) = 0.23810E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8072
5.8482 2.8306 2.0681 1.9505 1.9505 1.2577 1.2577 0.9269 0.9269 0.7613
0.6493 0.6493 0.3681 0.3681 0.2960 0.2960 0.2329 0.2329 0.2197 0.2197
0.1976 0.1897 0.1794 0.1726 0.1208 0.1420 0.1369 0.1300 0.1337 0.1517
0.1597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -387576.89147552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.89774516
PAW double counting = 152379.77607836 -152126.01739325
entropy T*S EENTRO = 0.21450961
eigenvalues EBANDS = -20383.03350890
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.93234640 eV
energy without entropy = -2172.14685601 energy(sigma->0) = -2172.00384960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1719
total energy-change (2. order) :-0.4204767E-02 (-0.2357757E-04)
number of electron 1336.0000498 magnetization
augmentation part 206.1163278 magnetization
Broyden mixing:
rms(total) = 0.15985E-01 rms(broyden)= 0.15984E-01
rms(prec ) = 0.17927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8025
5.9373 2.7997 2.3279 1.9553 1.9553 1.2624 1.2624 0.9509 0.9509 0.7540
0.6509 0.6509 0.3681 0.3681 0.3157 0.2995 0.2537 0.2537 0.2247 0.2247
0.2055 0.2055 0.1208 0.1300 0.1337 0.1369 0.1420 0.1809 0.1764 0.1697
0.1516 0.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -387581.31099141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.87810777
PAW double counting = 152382.28503757 -152128.63039535
entropy T*S EENTRO = 0.21359345
eigenvalues EBANDS = -20378.49360135
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.93655117 eV
energy without entropy = -2172.15014462 energy(sigma->0) = -2172.00774898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1746
total energy-change (2. order) :-0.1247836E-02 (-0.2465130E-04)
number of electron 1336.0000498 magnetization
augmentation part 206.1161951 magnetization
Broyden mixing:
rms(total) = 0.13189E-01 rms(broyden)= 0.13189E-01
rms(prec ) = 0.14808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8202
5.9606 2.7344 2.7344 2.0132 2.0132 1.2797 1.2797 1.0349 1.0349 0.7800
0.7800 0.6443 0.6443 0.3682 0.3682 0.3022 0.2901 0.2423 0.2256 0.2256
0.2126 0.2033 0.1888 0.1871 0.1208 0.1300 0.1337 0.1369 0.1420 0.1746
0.1712 0.1517 0.1571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -387582.63700911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.87002052
PAW double counting = 152383.66914168 -152130.05124010
entropy T*S EENTRO = 0.21320808
eigenvalues EBANDS = -20377.12361821
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.93779900 eV
energy without entropy = -2172.15100708 energy(sigma->0) = -2172.00886836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1719
total energy-change (2. order) :-0.2179705E-02 (-0.1285791E-04)
number of electron 1336.0000498 magnetization
augmentation part 206.1128897 magnetization
Broyden mixing:
rms(total) = 0.87514E-02 rms(broyden)= 0.87508E-02
rms(prec ) = 0.97975E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8192
6.0078 2.8456 2.8456 2.0653 2.0653 1.2852 1.2852 1.0721 1.0721 0.8196
0.8196 0.6427 0.6427 0.3682 0.3682 0.3002 0.2862 0.2696 0.2327 0.2327
0.2175 0.2175 0.1987 0.1987 0.1208 0.1300 0.1337 0.1369 0.1420 0.1816
0.1738 0.1672 0.1516 0.1574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -387584.55726453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.85232684
PAW double counting = 152386.52710964 -152132.97925523
entropy T*S EENTRO = 0.21194153
eigenvalues EBANDS = -20375.11653512
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.93997871 eV
energy without entropy = -2172.15192024 energy(sigma->0) = -2172.01062588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1674
total energy-change (2. order) :-0.9631722E-03 (-0.1613284E-04)
number of electron 1336.0000498 magnetization
augmentation part 206.1114436 magnetization
Broyden mixing:
rms(total) = 0.62376E-02 rms(broyden)= 0.62371E-02
rms(prec ) = 0.69637E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8524
6.1795 3.5308 2.5540 2.2745 2.2745 1.3023 1.3023 1.1723 1.1723 0.8791
0.8791 0.6969 0.6434 0.6434 0.3681 0.3681 0.3039 0.2912 0.2369 0.2242
0.2242 0.2248 0.2105 0.2010 0.1208 0.1300 0.1337 0.1369 0.1420 0.1825
0.1825 0.1730 0.1680 0.1517 0.1565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -387585.65751495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.84622445
PAW double counting = 152387.36834052 -152133.84886661
entropy T*S EENTRO = 0.21139688
eigenvalues EBANDS = -20373.98222032
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.94094188 eV
energy without entropy = -2172.15233876 energy(sigma->0) = -2172.01140750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1395
total energy-change (2. order) :-0.1382391E-02 (-0.8254758E-05)
number of electron 1336.0000498 magnetization
augmentation part 206.1090292 magnetization
Broyden mixing:
rms(total) = 0.42475E-02 rms(broyden)= 0.42470E-02
rms(prec ) = 0.47239E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8771
6.1095 4.7937 2.4173 2.4173 2.3019 1.2592 1.2592 1.2784 1.2784 0.9211
0.9211 0.7650 0.6452 0.6452 0.3682 0.3682 0.3044 0.2901 0.2492 0.2327
0.2327 0.2208 0.2208 0.1998 0.1998 0.1208 0.1300 0.1337 0.1369 0.1420
0.1830 0.1807 0.1727 0.1672 0.1517 0.1566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -387587.52103539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.84105452
PAW double counting = 152387.17536513 -152133.69303176
entropy T*S EENTRO = 0.21055867
eigenvalues EBANDS = -20372.07693358
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.94232427 eV
energy without entropy = -2172.15288294 energy(sigma->0) = -2172.01251049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.8075028E-03 (-0.8597785E-05)
number of electron 1336.0000498 magnetization
augmentation part 206.1086252 magnetization
Broyden mixing:
rms(total) = 0.14962E-02 rms(broyden)= 0.14950E-02
rms(prec ) = 0.17851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8883
6.8103 4.5596 2.4050 2.4050 2.3303 1.3827 1.3827 1.2395 1.2395 0.9422
0.9422 0.6930 0.6930 0.6490 0.6490 0.3682 0.3682 0.3033 0.2918 0.2380
0.2380 0.2247 0.2247 0.2155 0.2003 0.1987 0.1208 0.1300 0.1337 0.1369
0.1420 0.1836 0.1781 0.1725 0.1665 0.1517 0.1564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -387588.29324127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.83069713
PAW double counting = 152388.84522954 -152135.40481017
entropy T*S EENTRO = 0.20997410
eigenvalues EBANDS = -20371.25267925
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.94313177 eV
energy without entropy = -2172.15310587 energy(sigma->0) = -2172.01312314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1647
total energy-change (2. order) :-0.2093811E-03 (-0.7022325E-05)
number of electron 1336.0000498 magnetization
augmentation part 206.1100235 magnetization
Broyden mixing:
rms(total) = 0.16156E-02 rms(broyden)= 0.16151E-02
rms(prec ) = 0.18375E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8993
7.1063 4.7389 2.5400 2.5400 1.8549 1.8549 1.3436 1.2490 1.2490 0.9639
0.9639 0.8410 0.8410 0.6466 0.6466 0.3682 0.3682 0.3036 0.2921 0.2686
0.2401 0.2264 0.2264 0.2183 0.2183 0.1208 0.1300 0.1337 0.1369 0.1420
0.1982 0.1938 0.1517 0.1830 0.1777 0.1725 0.1664 0.1564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -387589.04244974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.83338047
PAW double counting = 152388.31250494 -152134.87668168
entropy T*S EENTRO = 0.20999921
eigenvalues EBANDS = -20370.50179251
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.94334115 eV
energy without entropy = -2172.15334037 energy(sigma->0) = -2172.01334089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1116
total energy-change (2. order) :-0.2603815E-03 (-0.9124170E-06)
number of electron 1336.0000498 magnetization
augmentation part 206.1106156 magnetization
Broyden mixing:
rms(total) = 0.11493E-02 rms(broyden)= 0.11492E-02
rms(prec ) = 0.13328E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8929
7.1531 4.8039 2.6136 2.6136 1.9197 1.9197 1.2514 1.2514 1.2995 0.9520
0.9520 0.8544 0.8544 0.6468 0.6468 0.3682 0.3682 0.3220 0.3058 0.2901
0.2499 0.2344 0.2344 0.2218 0.2218 0.2043 0.2043 0.1208 0.1300 0.1337
0.1369 0.1420 0.1954 0.1836 0.1517 0.1770 0.1725 0.1663 0.1564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -387589.43504375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.83282323
PAW double counting = 152389.34355010 -152135.91832329
entropy T*S EENTRO = 0.21000212
eigenvalues EBANDS = -20370.09830810
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.94360153 eV
energy without entropy = -2172.15360365 energy(sigma->0) = -2172.01360224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1053
total energy-change (2. order) :-0.1158581E-03 (-0.4801390E-06)
number of electron 1336.0000498 magnetization
augmentation part 206.1107491 magnetization
Broyden mixing:
rms(total) = 0.10246E-02 rms(broyden)= 0.10245E-02
rms(prec ) = 0.11789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9148
7.3135 5.0269 2.7851 2.7851 1.9884 1.9884 1.3435 1.2561 1.2561 1.0034
1.0034 0.8796 0.8796 0.7863 0.6456 0.6456 0.3682 0.3682 0.3058 0.2921
0.2921 0.2372 0.2327 0.2245 0.2245 0.2158 0.1208 0.1300 0.1337 0.1369
0.1420 0.1994 0.1985 0.1517 0.1839 0.1564 0.1785 0.1663 0.1741 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -387589.56565073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.83313841
PAW double counting = 152390.01049487 -152136.58737514
entropy T*S EENTRO = 0.20997544
eigenvalues EBANDS = -20369.96599839
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.94371739 eV
energy without entropy = -2172.15369283 energy(sigma->0) = -2172.01370921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1098
total energy-change (2. order) :-0.2320183E-03 (-0.8530446E-06)
number of electron 1336.0000498 magnetization
augmentation part 206.1107970 magnetization
Broyden mixing:
rms(total) = 0.10324E-02 rms(broyden)= 0.10323E-02
rms(prec ) = 0.11766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9179
7.5571 5.1451 2.8049 2.8049 2.0555 2.0555 1.2564 1.2564 1.1650 1.0676
1.0676 1.0623 0.8338 0.8338 0.6455 0.6455 0.3682 0.3682 0.3996 0.3034
0.2920 0.2760 0.2402 0.2256 0.2256 0.2203 0.2203 0.1208 0.1300 0.1337
0.1369 0.1420 0.1977 0.1977 0.1517 0.1830 0.1564 0.1791 0.1659 0.1721
0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -387589.87570086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.83440248
PAW double counting = 152391.65045453 -152138.22820373
entropy T*S EENTRO = 0.20994336
eigenvalues EBANDS = -20369.65654335
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.94394941 eV
energy without entropy = -2172.15389277 energy(sigma->0) = -2172.01393053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1053
total energy-change (2. order) :-0.7842592E-04 (-0.3042862E-06)
number of electron 1336.0000498 magnetization
augmentation part 206.1109395 magnetization
Broyden mixing:
rms(total) = 0.10140E-02 rms(broyden)= 0.10139E-02
rms(prec ) = 0.11495E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9328
7.9664 5.0753 3.0739 2.3927 2.2674 2.2674 1.3803 1.3803 1.2461 1.2461
0.9953 0.9953 0.8388 0.8388 0.7211 0.6456 0.6456 0.3682 0.3682 0.3048
0.2931 0.2904 0.2398 0.2250 0.2250 0.2256 0.2208 0.1208 0.1300 0.1337
0.1369 0.1420 0.2072 0.1994 0.1946 0.1517 0.1834 0.1564 0.1782 0.1725
0.1662 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -387590.01755956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.83435989
PAW double counting = 152392.23919522 -152138.81749939
entropy T*S EENTRO = 0.20994243
eigenvalues EBANDS = -20369.51416457
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.94402784 eV
energy without entropy = -2172.15397026 energy(sigma->0) = -2172.01400865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1017
total energy-change (2. order) :-0.6520473E-04 (-0.2152909E-06)
number of electron 1336.0000498 magnetization
augmentation part 206.1112113 magnetization
Broyden mixing:
rms(total) = 0.80999E-03 rms(broyden)= 0.80996E-03
rms(prec ) = 0.91668E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9228
8.0214 4.9822 3.1658 2.3255 2.3255 2.3190 1.4120 1.4120 1.2466 1.2466
1.0021 1.0021 0.8516 0.8516 0.7286 0.6458 0.6458 0.3682 0.3682 0.3204
0.3014 0.2923 0.2755 0.2381 0.2248 0.2248 0.2295 0.2177 0.1208 0.1300
0.1337 0.1369 0.1420 0.2017 0.2010 0.1957 0.1517 0.1832 0.1564 0.1780
0.1725 0.1657 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -387590.17529827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.83428808
PAW double counting = 152392.59278244 -152139.16975518
entropy T*S EENTRO = 0.20997272
eigenvalues EBANDS = -20369.35778098
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.94409304 eV
energy without entropy = -2172.15406576 energy(sigma->0) = -2172.01408395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2733259E-04 (-0.8770290E-07)
number of electron 1336.0000498 magnetization
augmentation part 206.1112416 magnetization
Broyden mixing:
rms(total) = 0.66462E-03 rms(broyden)= 0.66460E-03
rms(prec ) = 0.75851E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9585
8.1624 5.2128 3.6676 2.5601 2.5601 1.9380 1.9380 1.3982 1.2577 1.2577
1.0473 1.0473 1.0200 0.8216 0.8216 0.7708 0.6462 0.6462 0.3682 0.3682
0.3044 0.2930 0.2901 0.1208 0.2379 0.2333 0.2251 0.2251 0.2174 0.2174
0.1300 0.1337 0.1369 0.1420 0.1984 0.1984 0.1517 0.1858 0.1840 0.1564
0.1777 0.1725 0.1676 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -387590.23927504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.83511786
PAW double counting = 152392.65279688 -152139.22649464
entropy T*S EENTRO = 0.21000093
eigenvalues EBANDS = -20369.29796453
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.94412037 eV
energy without entropy = -2172.15412131 energy(sigma->0) = -2172.01412069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1053
total energy-change (2. order) :-0.1245536E-03 (-0.6342564E-06)
number of electron 1336.0000498 magnetization
augmentation part 206.1111162 magnetization
Broyden mixing:
rms(total) = 0.44450E-03 rms(broyden)= 0.44446E-03
rms(prec ) = 0.50048E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8856
8.1853 3.5500 2.6908 2.6312 2.2097 1.7332 1.7332 1.3520 1.0364 1.0364
1.0377 1.0377 0.8531 0.8131 0.5169 0.3389 0.3054 0.2929 0.2900 0.2707
0.1199 0.1235 0.1300 0.1334 0.2322 0.2322 0.1417 0.2267 0.2175 0.2135
0.2024 0.1516 0.1565 0.1629 0.1673 0.1722 0.1854 0.1830 0.1794 0.1776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -387590.40848452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.83667112
PAW double counting = 152393.60494021 -152140.16957937
entropy T*S EENTRO = 0.21004669
eigenvalues EBANDS = -20369.13953721
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.94424493 eV
energy without entropy = -2172.15429161 energy(sigma->0) = -2172.01426049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 954
total energy-change (2. order) :-0.4778878E-05 (-0.1190850E-06)
number of electron 1336.0000498 magnetization
augmentation part 206.1111162 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 301545.00950143
-Hartree energ DENC = -387590.47052652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.83820575
PAW double counting = 152392.99244684 -152139.55157263
entropy T*S EENTRO = 0.21012148
eigenvalues EBANDS = -20369.08462279
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.94424971 eV
energy without entropy = -2172.15437119 energy(sigma->0) = -2172.01429020
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.1008
(the norm of the test charge is 1.0000)
1 -57.5183 2 -57.5146 3 -57.5144 4 -57.5193 5 -57.5178
6 -57.5224 7 -57.5266 8 -57.5183 9 -57.5206 10 -57.5191
11 -57.5182 12 -57.5304 13 -57.5218 14 -57.5253 15 -57.5258
16 -57.5252 17 -57.5253 18 -57.5204 19 -57.5260 20 -57.5269
21 -57.5113 22 -57.5168 23 -57.5339 24 -57.5228 25 -57.5163
26 -57.5126 27 -57.5233 28 -57.5295 29 -57.5401 30 -57.5234
31 -57.5287 32 -57.5219 33 -57.5237 34 -57.5212 35 -57.5224
36 -57.5307 37 -57.4984 38 -57.5267 39 -57.5740 40 -57.5276
41 -57.5268 42 -57.4991 43 -57.5270 44 -57.5284 45 -57.5262
46 -57.5200 47 -57.4846 48 -57.5247 49 -57.5195 50 -57.4938
51 -57.5243 52 -57.4851 53 -57.5297 54 -57.5162 55 -57.5149
56 -57.5325 57 -57.5294 58 -57.5253 59 -57.5335 60 -57.5238
61 -57.5267 62 -57.5339 63 -57.5221 64 -57.5320 65 -57.5524
66 -57.5254 67 -57.5401 68 -57.5311 69 -57.5244 70 -57.5483
71 -57.5305 72 -57.5387 73 -57.5410 74 -57.5185 75 -57.5352
76 -57.5248 77 -57.5188 78 -57.5462 79 -57.5258 80 -57.5464
81 -57.6346 82 -57.5235 83 -57.5944 84 -57.5235 85 -57.5234
86 -57.6016 87 -57.5236 88 -57.5870 89 -57.5817 90 -57.5277
91 -57.6185 92 -57.5289 93 -57.5279 94 -57.6489 95 -57.5290
96 -57.6797 97 -57.8848 98 -57.5208 99 -57.6487 100 -57.5256
101 -57.5204 102 -57.8813 103 -57.5249 104 -57.7522 105 -57.5264
106 -57.5196 107 -57.5197 108 -57.5273 109 -57.5472 110 -57.5262
111 -57.5327 112 -57.5244 113 -57.5242 114 -57.5443 115 -57.5258
116 -57.5315 117 -57.5440 118 -57.5290 119 -57.5386 120 -57.5295
121 -57.5279 122 -57.5519 123 -57.5286 124 -57.5392 125 -57.6085
126 -57.5194 127 -57.5488 128 -57.5264 129 -57.5187 130 -57.6059
131 -57.5266 132 -57.5357 133 -57.6073 134 -57.5254 135 -57.5777
136 -57.5242 137 -57.5251 138 -57.6621 139 -57.5233 140 -57.5889
141 -57.8236 142 -57.5282 143 -57.6788 144 -57.5305 145 -57.5287
146 -57.8409 147 -57.5298 148 -57.6236 149 -57.8410 150 -57.5219
151 -57.7476 152 -57.5262 153 -57.5215 154 -57.9105 155 -57.5257
156 -57.7829 157 -57.5165 158 -57.5165 159 -57.5157 160 -57.5162
161 -57.5290 162 -57.5212 163 -57.5284 164 -57.5196 165 -57.5223
166 -57.5254 167 -57.5209 168 -57.5255 169 -57.5170 170 -57.5259
171 -57.5354 172 -57.5251 173 -57.5249 174 -57.5185 175 -57.5245
176 -57.5383 177 -57.5436 178 -57.5172 179 -57.5262 180 -57.5245
181 -57.5174 182 -57.5347 183 -57.5244 184 -57.5313 185 -57.5180
186 -57.5234 187 -57.5776 188 -57.5228 189 -57.5239 190 -57.5331
191 -57.5215 192 -57.5838 193 -57.6200 194 -57.5270 195 -57.5239
196 -57.5294 197 -57.5269 198 -57.5664 199 -57.5292 200 -57.5591
201 -57.4863 202 -57.5205 203 -57.7090 204 -57.5251 205 -57.5214
206 -57.5166 207 -57.5236 208 -57.6029 209 -81.5027 210 -81.5501
211 -82.0863 212 -81.6650 213 -81.3177 214 -81.6220 215 -81.3333
216 -81.4997 217 -81.8756 218 -81.8202 219 -82.4474 220 -82.5708
221 -81.8359 222 -81.3102 223 -82.6024 224 -82.0536 225 -81.7673
226 -81.5956 227 -81.5221 228 -81.7920 229 -82.0747 230 -82.5552
231 -81.3078 232 -81.7597 233 -82.5976 234 -82.5974 235 -81.7645
236 -82.0395 237 -81.6195 238 -81.3172 239 -81.6833 240 -81.3086
241 -81.6271 242 -82.0601 243 -81.6043 244 -81.6177
E-fermi : -1.9290 XC(G=0): -3.0688 alpha+bet : -2.7301
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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215 -15.0093 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
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Hartree274763.10053147768.82333-34941.51287 102.56186 -115.91147 -223.87400
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-----------------------------------------------------------------------------------------------
0.468E+00 -.642E+01 0.164E+01 -.455E-12 0.819E-11 -.205E-11 -.598E+00 0.645E+01 -.162E+01 0.174E-01 0.662E-02 -.138E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.78355 10.09344 5.81213 -0.004676 -0.015106 -0.007858
1.65983 10.24233 15.87287 -0.016007 -0.005260 -0.000531
0.24031 10.24233 15.87191 0.014474 -0.009831 0.001544
2.36345 10.09416 5.81234 0.003060 -0.009541 0.000882
0.23828 11.32173 5.96189 -0.015771 0.013289 0.004598
2.36499 9.00994 15.75908 -0.023163 -0.007234 -0.007491
3.78467 11.46515 15.69993 0.010204 0.012538 -0.002142
1.65896 8.86474 5.95086 0.016065 -0.010686 0.001690
3.78437 9.00817 15.76062 0.020286 0.013393 -0.000717
1.65847 11.32183 5.95993 0.008650 0.010259 0.003181
0.23975 8.86442 5.95126 -0.011074 0.001600 0.002547
2.36402 11.46679 15.70040 -0.007547 0.020886 -0.005986
3.78147 12.48410 6.38176 0.030102 -0.017732 -0.010309
1.66087 7.83989 15.35899 0.006685 0.010374 0.002954
0.23913 12.62366 15.25887 -0.015195 -0.026715 0.002251
2.36497 7.70248 6.37484 -0.020138 0.013379 -0.001439
0.24063 7.83996 15.35916 -0.004578 -0.001586 -0.005762
2.36249 12.48584 6.37884 -0.020248 -0.005880 0.000392
3.78507 7.70199 6.37442 0.012989 0.012612 -0.003087
1.65994 12.62362 15.25993 0.000875 -0.017125 -0.000756
0.23796 13.52882 7.04770 0.008804 -0.011932 -0.023118
2.36626 6.79724 14.69417 0.001150 -0.009139 -0.006283
3.78578 13.64824 14.56366 -0.031491 -0.020648 0.041196
1.66070 6.67672 7.06534 -0.007751 -0.006331 0.008008
3.78533 6.79640 14.69455 -0.001786 0.001196 0.007965
1.65841 13.52901 7.04572 -0.016281 -0.010274 -0.023744
0.24085 6.67608 7.06540 -0.003449 0.009513 -0.004977
2.36507 13.65036 14.56981 0.022200 0.006637 0.003322
3.78289 14.39951 7.92725 -0.006018 0.015697 0.008320
1.66146 5.94676 13.79498 -0.000591 0.001818 0.004331
0.23856 14.49596 13.66735 -0.001198 0.006881 -0.008972
2.36639 5.85046 7.98648 -0.009821 0.006216 0.005929
0.24173 5.94670 13.79532 -0.008462 -0.002158 -0.005508
2.36266 14.39717 7.92504 -0.025065 0.022043 0.028092
3.78535 5.85073 7.98682 0.021533 -0.001822 0.007694
1.65989 14.49563 13.66805 0.000925 0.010544 -0.013655
0.24111 15.04196 8.98138 -0.071680 -0.007702 0.003728
2.36647 5.34079 12.71744 -0.011362 -0.001658 0.009105
3.78328 15.12602 12.59406 0.028311 -0.048916 0.108654
1.66169 5.27870 9.08363 0.007895 0.001541 0.000422
3.78659 5.34079 12.71776 0.005399 -0.007545 0.002915
1.65732 15.04077 8.98071 0.071464 -0.001272 0.004211
0.24155 5.27870 9.08360 -0.009732 0.000723 -0.003332
2.36428 15.10930 12.59368 -0.050081 -0.016742 0.011855
3.77941 15.43040 10.16319 0.028631 0.003782 -0.158951
1.66133 5.01493 11.52402 0.005155 0.000140 0.004033
0.24211 15.42651 11.39953 -0.005021 -0.000832 0.006198
2.36675 4.99416 10.28725 -0.007697 -0.000269 -0.011078
0.24228 5.01506 11.52410 -0.000850 -0.000975 0.000146
2.36602 15.40422 10.16368 -0.041789 0.001124 -0.033105
3.78650 4.99410 10.28735 -0.002622 -0.001819 0.000824
1.65686 15.42529 11.39944 0.011379 0.004941 0.014138
8.03514 10.09189 5.81488 -0.025454 -0.045765 -0.010189
5.90849 10.23654 15.88074 -0.010838 0.007053 -0.002598
4.48944 10.23970 15.87583 0.008352 -0.011027 0.000900
6.61415 10.09158 5.81223 0.025245 -0.011828 -0.004428
4.48781 11.32005 5.96147 -0.014737 0.024733 0.013880
6.61471 9.00424 15.76750 -0.022947 0.003441 -0.003220
8.03447 11.45733 15.71283 -0.008349 0.005679 0.000819
5.90906 8.86275 5.94867 0.019250 -0.012532 0.003827
8.03479 9.00198 15.77011 0.012439 0.010034 0.002202
5.90846 11.31817 5.96144 0.005446 0.024002 0.006742
4.48960 8.86364 5.94890 -0.010521 -0.008376 0.009813
6.61337 11.46035 15.70726 0.016893 0.009803 0.001717
8.03240 12.48026 6.38505 0.055375 -0.007567 0.006377
5.91036 7.83596 15.36383 0.000370 0.003998 0.002494
4.48984 12.61783 15.25475 -0.039186 0.008778 -0.016041
6.61499 7.70064 6.37426 -0.006473 0.015120 -0.001564
4.48981 7.83806 15.36173 -0.002077 -0.001960 -0.001504
6.61300 12.47948 6.38461 -0.034250 -0.008801 0.007090
8.03543 7.69994 6.37507 0.003155 0.015246 -0.006836
5.90897 12.61315 15.25696 0.038971 0.022540 -0.027404
4.48488 13.52375 7.05191 0.023178 -0.008209 -0.013454
6.61611 6.79426 14.69684 -0.001711 -0.003580 -0.002742
8.03303 13.62400 14.56135 -0.008284 0.012198 -0.017903
5.91061 6.67609 7.06568 -0.016218 -0.011437 0.007003
8.03539 6.79329 14.69702 0.002942 -0.001662 0.003067
5.90435 13.51714 7.05541 -0.044216 -0.006231 -0.049399
4.49045 6.67652 7.06555 0.006431 -0.001859 0.003350
6.61463 13.63510 14.56038 0.014208 -0.045936 0.032604
8.02367 14.39923 7.90336 0.059238 0.432766 0.305580
5.91105 5.94573 13.79618 0.007707 -0.003155 -0.001738
4.48867 14.49590 13.66248 -0.027879 0.059972 -0.056761
6.61623 5.84972 7.98718 -0.011136 0.003547 -0.000211
4.49120 5.94632 13.79600 -0.005711 -0.004535 -0.006256
6.60521 14.39261 7.92306 -0.050667 0.087603 0.072119
8.03512 5.84845 7.98688 0.020576 -0.002983 0.008531
5.91025 14.48672 13.65948 0.032407 0.064905 -0.082545
4.48706 15.06421 8.97271 -0.197983 0.000255 0.090968
6.61629 5.34030 12.71809 -0.012878 -0.005558 0.003980
8.02946 15.08205 12.59850 0.247202 0.398202 -0.540728
5.91144 5.27807 9.08420 0.001536 -0.000687 0.001641
8.03661 5.33983 12.71791 0.002639 -0.008019 0.003139
5.89998 15.07633 8.95974 0.227108 0.084412 0.189472
4.49111 5.27861 9.08405 -0.005593 0.005433 -0.006279
6.61718 15.12169 12.60273 -0.355345 0.204322 -0.328168
8.03589 15.44512 10.14253 -0.179312 1.022435 -0.087615
5.91104 5.01426 11.52464 0.008966 0.000374 0.001732
4.48169 15.49096 11.40485 0.410022 0.075680 0.037937
6.61660 4.99258 10.28762 -0.009495 0.004201 -0.006623
4.49187 5.01469 11.52469 0.005682 -0.000554 -0.005080
6.61062 15.49650 10.13713 0.075743 0.015216 0.336186
8.03653 4.99165 10.28732 -0.007840 0.003317 0.002420
5.91033 15.56402 11.41587 -0.062147 -0.411817 -0.147134
12.28557 10.09266 5.82017 -0.032615 -0.020418 -0.007744
10.15987 10.23266 15.88773 -0.004040 0.007459 0.000436
8.74040 10.23298 15.88907 0.012309 -0.001772 0.001440
10.86487 10.09229 5.82038 0.037036 -0.031431 -0.005562
8.73960 11.31708 5.96661 0.023052 0.042186 0.012150
10.86611 9.00204 15.76879 -0.021614 0.000250 0.001185
12.28646 11.45915 15.70138 -0.014807 0.008297 -0.000522
10.15954 8.86213 5.95331 0.023090 -0.001336 0.001903
12.28619 9.00352 15.76546 0.013101 0.011045 -0.000821
10.16074 11.31763 5.97117 -0.024543 0.038083 0.004571
8.74090 8.86191 5.95142 -0.021410 -0.006033 0.011222
10.86530 11.45702 15.70860 0.015682 -0.003458 0.006216
12.28604 12.48121 6.39539 0.005427 -0.028726 -0.005294
10.16107 7.83317 15.36599 0.007508 0.003799 0.006148
8.73946 12.60647 15.26214 0.010538 -0.011009 -0.004786
10.86533 7.69987 6.37626 -0.008803 0.010443 -0.000875
8.74031 7.83366 15.36642 0.000737 -0.006728 0.000809
10.86693 12.48106 6.39280 -0.024895 -0.016724 0.008632
12.28561 7.70036 6.37645 0.006715 0.016770 -0.005376
10.16024 12.60572 15.25912 -0.008794 0.001048 -0.011493
8.73466 13.52472 7.04850 0.280352 -0.072023 -0.146726
10.86672 6.79275 14.69715 -0.000773 -0.003185 -0.001684
12.28428 13.63127 14.55168 0.000642 -0.017336 -0.004445
10.16046 6.67370 7.06548 -0.004854 -0.006220 0.008750
12.28607 6.79305 14.69660 0.000686 0.001378 0.005404
10.16487 13.52816 7.05160 -0.291805 -0.067835 -0.141998
8.74045 6.67422 7.06565 0.004980 -0.002908 0.000513
10.86641 13.62210 14.55442 -0.005056 -0.006198 -0.013223
12.29020 14.40683 7.92686 0.061200 0.039866 -0.005090
10.16144 5.94407 13.79649 0.002182 -0.000475 -0.000684
8.73701 14.44941 13.64335 0.213851 0.001398 0.142174
10.86630 5.84691 7.98626 -0.009902 0.002864 0.006625
8.74128 5.94463 13.79657 -0.002738 0.001290 0.000024
10.87200 14.41470 7.90039 -0.053587 0.473793 0.260566
12.28538 5.84731 7.98626 0.018053 0.001779 0.007127
10.16294 14.44854 13.63873 -0.234744 0.004807 0.136445
8.72449 15.11949 8.91851 0.549454 -0.238494 0.447207
10.86649 5.33874 12.71816 -0.007056 -0.002654 0.001914
12.28087 15.12187 12.59562 0.372387 0.305922 -0.349191
10.16150 5.27488 9.08354 0.002664 0.003165 -0.001412
12.28707 5.33902 12.71793 -0.003215 -0.005871 0.002259
10.16506 15.14635 8.90763 -0.511636 -0.110331 0.649536
8.74104 5.27562 9.08360 -0.007281 0.005169 -0.001580
10.86858 15.08527 12.59130 -0.273048 0.414947 -0.483899
12.28875 15.53498 10.13494 -0.101459 -0.302333 0.394094
10.16122 5.01240 11.52460 0.006027 0.002755 0.002760
8.73861 15.49902 11.41898 0.161682 -0.303891 -0.337795
10.86660 4.99047 10.28732 -0.003502 0.005502 -0.004605
8.74193 5.01301 11.52465 0.003656 0.000971 0.002822
10.85403 15.50494 10.13409 0.208772 0.795540 -0.023414
12.28667 4.99105 10.28710 -0.005314 0.001629 -0.001160
10.15832 15.50521 11.41808 -0.219629 -0.462131 -0.539878
16.53417 10.09414 5.81455 0.005364 -0.021508 -0.000323
14.41065 10.23893 15.87306 -0.004555 0.004962 -0.003917
12.99172 10.23622 15.87671 0.007997 -0.002775 0.003168
15.11449 10.09332 5.81607 0.001411 0.005150 -0.003761
12.99041 11.31887 5.97138 -0.022425 0.035953 0.010717
15.11641 9.00795 15.75946 -0.023998 0.001179 -0.001129
16.53537 11.46625 15.69826 0.005018 0.025840 -0.002654
14.40982 8.86363 5.95171 0.006921 -0.015314 0.010945
16.53580 9.00971 15.75823 0.017733 0.000806 -0.004778
14.41003 11.31993 5.96881 0.016814 0.008157 0.008792
12.99077 8.86328 5.95306 -0.015854 -0.019540 0.010272
15.11458 11.46454 15.69636 0.006246 0.006365 -0.000804
16.53352 12.48524 6.38299 0.034074 -0.002439 -0.001023
14.41187 7.83699 15.36131 -0.000644 0.005370 0.002743
12.99048 12.61135 15.24918 -0.035952 0.009547 -0.013726
15.11531 7.70126 6.37484 -0.015108 0.009275 0.000710
12.99131 7.83525 15.36325 0.000093 0.000434 0.000909
15.11489 12.48363 6.38883 -0.031336 0.000752 -0.005249
16.53532 7.70177 6.37493 0.014789 0.008394 0.003030
14.40952 12.61622 15.24953 0.031606 0.023017 -0.025267
12.99214 13.52152 7.06391 -0.000305 0.021627 -0.004776
15.11690 6.79546 14.69485 0.005053 -0.003356 0.000125
16.53340 13.65028 14.56855 -0.030715 0.012048 -0.005351
14.41097 6.67539 7.06542 -0.017967 -0.009054 0.003833
16.53600 6.79672 14.69421 0.002105 -0.005181 -0.001123
14.41107 13.52425 7.05917 0.006130 -0.011400 -0.009216
12.99080 6.67452 7.06577 0.005091 -0.005524 0.003119
15.11254 13.64785 14.55998 0.032346 -0.034936 0.055692
16.53415 14.39734 7.92787 0.017313 0.021357 0.022153
14.41176 5.94506 13.79582 0.000388 0.000409 -0.002778
12.98682 14.48412 13.64972 0.041677 0.036547 0.007441
15.11658 5.84913 7.98622 -0.005924 0.003058 0.005195
12.99180 5.94446 13.79647 -0.006081 -0.005045 -0.010643
15.11373 14.39964 7.93264 0.003372 0.019374 -0.000950
16.53571 5.84993 7.98637 0.013180 -0.002095 0.008802
14.40930 14.49515 13.65849 -0.004068 0.064385 -0.062596
12.99649 15.09068 8.96427 -0.291769 0.173024 0.273434
15.11674 5.34055 12.71726 -0.012635 -0.006258 0.008648
16.53429 15.11024 12.59306 0.043311 -0.019096 0.023800
14.41168 5.27668 9.08320 0.005701 0.002858 0.001270
16.53698 5.34072 12.71734 0.002012 -0.003419 0.004926
14.40865 15.06702 8.97654 0.259013 0.024025 0.101216
12.99126 5.27544 9.08332 -0.008360 0.006239 -0.002132
15.11472 15.12628 12.59203 -0.018888 -0.044574 0.088854
16.53291 15.40703 10.16401 0.059115 -0.004494 -0.026745
14.41152 5.01431 11.52385 0.005998 -0.000705 0.007162
12.98805 15.57039 11.41351 0.027821 -0.605699 -0.333071
15.11698 4.99340 10.28684 -0.006550 0.000056 -0.003840
12.99234 5.01330 11.52430 -0.003877 0.000424 0.004006
15.11940 15.43375 10.16425 -0.047747 0.013864 -0.173058
16.53687 4.99432 10.28695 -0.006720 -0.005052 -0.000061
14.41629 15.49202 11.40339 -0.430088 0.075220 0.068202
7.73624 18.07256 9.27765 0.385640 -0.466181 0.485878
6.35344 18.59609 11.55085 0.483522 -0.079277 -0.028674
6.42479 20.31127 9.69317 0.165136 -0.227736 -0.133754
5.25080 20.79506 11.84081 -0.139073 -0.030132 0.097852
6.68677 19.81106 13.83019 -0.029361 -0.116944 -0.114724
5.16089 22.63402 10.05381 -0.101520 -0.022806 -0.076119
8.92442 19.22426 7.24031 0.002690 -0.215873 0.116896
10.36146 18.09971 9.21617 -0.148524 -0.530785 0.308908
9.10082 18.48832 11.43472 0.090295 0.326531 -0.677904
7.70701 21.35908 7.65741 -0.064740 -0.001834 -0.167743
9.05083 20.27141 9.53079 0.118421 -0.322332 0.267393
7.79123 20.76216 11.75603 0.052496 -0.490555 -0.097543
9.24007 19.79505 13.62136 0.013634 -0.076080 0.216085
6.42425 23.57008 7.96571 -0.028383 0.004593 -0.080267
7.69203 22.59135 9.89934 0.101656 0.150999 0.123329
6.54151 23.06453 12.09244 -0.093226 0.001646 0.123770
7.95600 21.97765 13.98733 0.122419 0.175445 0.096773
6.44057 24.77213 10.24640 -0.012535 0.064792 -0.014569
11.95238 18.61943 11.30730 -0.567571 0.115049 -0.047628
10.25321 21.36857 7.55333 0.020018 -0.021280 -0.163704
11.69682 20.32746 9.45201 -0.222509 -0.261260 -0.014961
10.53481 20.76150 11.64239 -0.228369 -0.421999 -0.089672
11.80227 19.85011 13.62968 0.059485 -0.169701 -0.214307
8.97948 23.56457 7.89354 -0.016072 0.057011 -0.018304
10.43099 22.59585 9.78436 -0.008681 0.109875 0.108698
9.15789 23.10641 11.99339 -0.012125 -0.115307 0.072298
10.52455 21.99056 13.88147 -0.065979 0.104582 0.055238
9.07008 24.82890 10.15753 -0.010826 0.082347 -0.163963
7.92117 25.28517 12.33978 -0.103220 0.137178 0.045469
9.25694 24.19075 14.25810 -0.002486 -0.025596 0.086863
13.05917 20.81074 11.48529 0.196005 0.017469 0.092022
11.53879 23.57491 7.74805 0.006992 0.006720 -0.085371
12.97438 22.66525 9.70129 0.085323 -0.071756 -0.090448
11.78205 23.06044 11.85928 0.049551 0.023139 0.238659
11.70381 24.78654 10.03866 0.015128 0.046084 -0.049763
10.41422 25.29613 12.22522 0.061075 0.053503 0.037927
-----------------------------------------------------------------------------------
total drift: -0.112872 0.032785 0.017459
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2171.9442497068 eV
energy without entropy= -2172.1543711917 energy(sigma->0) = -2172.01429020
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 3.5 %
volume of typ 2: 2.6 %
total charge
# of ion s p d tot
------------------------------------------
1 0.691 1.504 0.038 2.233
2 0.691 1.504 0.038 2.233
3 0.691 1.504 0.038 2.233
4 0.691 1.504 0.038 2.233
5 0.691 1.504 0.038 2.233
6 0.691 1.504 0.038 2.233
7 0.691 1.503 0.038 2.232
8 0.691 1.504 0.038 2.233
9 0.691 1.504 0.038 2.233
10 0.691 1.504 0.038 2.233
11 0.691 1.504 0.038 2.233
12 0.691 1.503 0.038 2.232
13 0.691 1.504 0.038 2.233
14 0.691 1.504 0.038 2.233
15 0.691 1.503 0.038 2.231
16 0.691 1.503 0.038 2.232
17 0.691 1.504 0.038 2.233
18 0.691 1.504 0.038 2.233
19 0.691 1.504 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 1.503 0.038 2.232
29 0.691 1.503 0.038 2.232
30 0.691 1.504 0.038 2.233
31 0.691 1.503 0.038 2.232
32 0.691 1.504 0.038 2.233
33 0.691 1.504 0.038 2.233
34 0.691 1.504 0.038 2.233
35 0.691 1.504 0.038 2.233
36 0.691 1.503 0.038 2.232
37 0.691 1.505 0.038 2.234
38 0.691 1.504 0.038 2.233
39 0.690 1.501 0.038 2.229
40 0.691 1.503 0.038 2.232
41 0.691 1.504 0.038 2.233
42 0.691 1.505 0.038 2.234
43 0.691 1.503 0.038 2.232
44 0.691 1.504 0.038 2.233
45 0.689 1.502 0.038 2.229
46 0.691 1.504 0.038 2.233
47 0.691 1.507 0.038 2.236
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 1.507 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 2.232
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 1.503 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 1.504 0.038 2.234
74 0.691 1.504 0.038 2.233
75 0.691 1.507 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 2.236
82 0.691 1.504 0.038 2.233
83 0.691 1.500 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 1.505 0.038 2.235
87 0.691 1.504 0.038 2.233
88 0.690 1.503 0.038 2.232
89 0.691 1.501 0.038 2.229
90 0.691 1.503 0.038 2.232
91 0.692 1.506 0.039 2.236
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 2.225
95 0.691 1.503 0.038 2.232
96 0.690 1.492 0.038 2.220
97 0.687 1.473 0.037 2.196
98 0.691 1.504 0.038 2.233
99 0.690 1.492 0.038 2.219
100 0.691 1.503 0.038 2.232
101 0.691 1.504 0.038 2.233
102 0.686 1.471 0.037 2.194
103 0.691 1.503 0.038 2.232
104 0.682 1.470 0.035 2.187
105 0.691 1.504 0.038 2.233
106 0.691 1.504 0.038 2.233
107 0.691 1.504 0.038 2.233
108 0.691 1.504 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 1.503 0.038 2.232
112 0.691 1.504 0.038 2.233
113 0.691 1.504 0.038 2.233
114 0.691 1.504 0.038 2.233
115 0.691 1.504 0.038 2.233
116 0.691 1.504 0.038 2.233
117 0.691 1.504 0.038 2.233
118 0.691 1.503 0.038 2.232
119 0.691 1.505 0.038 2.234
120 0.691 1.504 0.038 2.233
121 0.691 1.503 0.038 2.232
122 0.691 1.505 0.038 2.234
123 0.691 1.503 0.038 2.232
124 0.691 1.505 0.038 2.234
125 0.691 1.503 0.038 2.232
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 2.231
131 0.691 1.504 0.038 2.233
132 0.691 1.507 0.038 2.237
133 0.691 1.502 0.038 2.231
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 1.503 0.038 2.232
139 0.691 1.503 0.038 2.232
140 0.692 1.507 0.038 2.237
141 0.687 1.478 0.037 2.202
142 0.691 1.503 0.038 2.232
143 0.690 1.494 0.038 2.222
144 0.691 1.503 0.038 2.232
145 0.691 1.503 0.038 2.232
146 0.685 1.474 0.036 2.195
147 0.691 1.503 0.038 2.232
148 0.691 1.507 0.039 2.237
149 0.686 1.466 0.036 2.188
150 0.691 1.503 0.038 2.232
151 0.686 1.479 0.037 2.202
152 0.691 1.503 0.038 2.232
153 0.691 1.504 0.038 2.232
154 0.684 1.463 0.036 2.182
155 0.691 1.503 0.038 2.232
156 0.687 1.477 0.037 2.201
157 0.691 1.504 0.038 2.233
158 0.691 1.504 0.038 2.233
159 0.691 1.505 0.038 2.234
160 0.691 1.505 0.038 2.234
161 0.691 1.505 0.038 2.234
162 0.691 1.504 0.038 2.233
163 0.691 1.503 0.038 2.232
164 0.691 1.504 0.038 2.233
165 0.691 1.504 0.038 2.233
166 0.691 1.504 0.038 2.233
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 2.234
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 1.503 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 2.232
184 0.690 1.503 0.038 2.231
185 0.691 1.504 0.038 2.233
186 0.691 1.504 0.038 2.233
187 0.690 1.503 0.038 2.232
188 0.691 1.504 0.038 2.233
189 0.691 1.503 0.038 2.232
190 0.691 1.503 0.038 2.232
191 0.691 1.504 0.038 2.233
192 0.691 1.500 0.038 2.229
193 0.689 1.498 0.038 2.224
194 0.691 1.503 0.038 2.232
195 0.691 1.504 0.038 2.233
196 0.691 1.503 0.038 2.232
197 0.691 1.503 0.038 2.233
198 0.691 1.501 0.038 2.230
199 0.691 1.503 0.038 2.232
200 0.690 1.501 0.038 2.230
201 0.691 1.506 0.038 2.235
202 0.691 1.504 0.038 2.233
203 0.682 1.472 0.035 2.189
204 0.691 1.503 0.038 2.232
205 0.691 1.504 0.038 2.232
206 0.690 1.503 0.038 2.230
207 0.691 1.504 0.038 2.233
208 0.690 1.494 0.038 2.221
209 0.216 5.948 5.513 11.677
210 0.226 5.944 5.517 11.687
211 0.256 6.023 5.417 11.696
212 0.245 5.962 5.512 11.718
213 0.235 5.914 5.565 11.715
214 0.245 5.955 5.520 11.720
215 0.239 5.912 5.568 11.719
216 0.217 5.949 5.511 11.677
217 0.230 5.996 5.424 11.650
218 0.256 6.000 5.471 11.727
219 0.270 6.106 5.398 11.775
220 0.272 6.110 5.392 11.774
221 0.257 6.000 5.465 11.722
222 0.236 5.915 5.571 11.721
223 0.274 6.115 5.397 11.786
224 0.256 6.026 5.424 11.706
225 0.253 5.996 5.471 11.720
226 0.243 5.954 5.524 11.721
227 0.224 5.941 5.523 11.688
228 0.255 5.997 5.472 11.724
229 0.256 6.024 5.416 11.696
230 0.270 6.108 5.391 11.769
231 0.235 5.913 5.566 11.713
232 0.252 5.994 5.472 11.718
233 0.274 6.114 5.396 11.784
234 0.274 6.114 5.398 11.785
235 0.254 5.998 5.471 11.723
236 0.254 6.024 5.426 11.704
237 0.244 5.955 5.525 11.725
238 0.235 5.915 5.571 11.721
239 0.247 5.962 5.511 11.719
240 0.236 5.916 5.569 11.720
241 0.245 5.956 5.518 11.719
242 0.256 6.026 5.424 11.706
243 0.243 5.955 5.523 11.721
244 0.244 5.955 5.523 11.723
--------------------------------------------------
tot 152.56 528.11 205.26 885.93
total amount of memory used by VASP MPI-rank0 1334758. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 32907. 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): 5852.885
User time (sec): 5156.631
System time (sec): 696.254
Elapsed time (sec): 5852.166
Maximum memory used (kb): 2181620.
Average memory used (kb): N/A
Minor page faults: 1292563
Major page faults: 0
Voluntary context switches: 66965