vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.04.07 18:17:16
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 0.225 0.334 0.263- 4 1.42 57 1.42 63 1.42
2 0.100 0.337 0.723- 3 1.42 12 1.42 6 1.42
3 0.016 0.337 0.723- 2 1.42 163 1.42 165 1.42
4 0.141 0.334 0.263- 1 1.42 10 1.42 8 1.42
5 0.016 0.374 0.270- 10 1.42 157 1.42 169 1.42
6 0.141 0.296 0.717- 9 1.42 14 1.42 2 1.42
7 0.225 0.378 0.715- 12 1.42 67 1.42 55 1.42
8 0.100 0.293 0.270- 11 1.42 4 1.42 16 1.42
9 0.225 0.296 0.717- 6 1.42 69 1.42 55 1.42
10 0.100 0.374 0.270- 5 1.42 18 1.42 4 1.42
11 0.016 0.293 0.270- 8 1.42 175 1.42 157 1.42
12 0.141 0.378 0.715- 7 1.42 2 1.42 20 1.42
13 0.224 0.413 0.289- 18 1.42 73 1.42 57 1.42
14 0.100 0.257 0.699- 17 1.42 6 1.42 22 1.42
15 0.016 0.417 0.695- 20 1.42 163 1.42 179 1.42
16 0.141 0.254 0.289- 19 1.42 24 1.42 8 1.42
17 0.016 0.257 0.699- 14 1.42 165 1.42 181 1.42
18 0.141 0.413 0.289- 13 1.42 10 1.42 26 1.42
19 0.225 0.254 0.289- 16 1.42 63 1.42 79 1.42
20 0.100 0.417 0.695- 15 1.42 28 1.42 12 1.42
21 0.016 0.448 0.320- 26 1.42 185 1.42 169 1.42
22 0.141 0.223 0.668- 25 1.42 14 1.42 30 1.42
23 0.225 0.451 0.664- 28 1.42 83 1.42 67 1.43
24 0.100 0.220 0.321- 27 1.42 16 1.42 32 1.42
25 0.225 0.223 0.668- 22 1.42 69 1.42 85 1.42
26 0.100 0.448 0.320- 21 1.42 34 1.42 18 1.42
27 0.016 0.220 0.321- 24 1.42 175 1.42 191 1.42
28 0.141 0.451 0.664- 23 1.42 36 1.42 20 1.42
29 0.225 0.476 0.361- 34 1.42 73 1.42 89 1.42
30 0.100 0.195 0.627- 33 1.42 38 1.42 22 1.42
31 0.016 0.479 0.622- 36 1.42 179 1.42 195 1.42
32 0.141 0.192 0.363- 35 1.42 40 1.42 24 1.42
33 0.016 0.195 0.627- 30 1.42 197 1.42 181 1.42
34 0.141 0.476 0.360- 29 1.42 26 1.42 42 1.42
35 0.225 0.192 0.363- 32 1.42 79 1.42 95 1.42
36 0.100 0.479 0.623- 31 1.42 28 1.42 44 1.42
37 0.016 0.497 0.409- 42 1.42 185 1.42 201 1.42
38 0.141 0.175 0.578- 41 1.42 30 1.42 46 1.42
39 0.225 0.499 0.573- 44 1.42 99 1.43 83 1.43
40 0.100 0.173 0.412- 43 1.42 48 1.42 32 1.42
41 0.225 0.175 0.578- 38 1.42 85 1.42 101 1.42
42 0.099 0.497 0.409- 37 1.42 34 1.42 50 1.43
43 0.016 0.173 0.412- 40 1.42 207 1.42 191 1.42
44 0.141 0.499 0.573- 39 1.42 52 1.42 36 1.42
45 0.224 0.509 0.463- 50 1.42 99 1.43 89 1.43
46 0.100 0.164 0.523- 49 1.42 38 1.42 48 1.42
47 0.016 0.509 0.519- 52 1.42 195 1.42 201 1.42
48 0.141 0.164 0.467- 51 1.42 40 1.42 46 1.42
49 0.016 0.164 0.523- 46 1.42 197 1.42 207 1.42
50 0.141 0.509 0.463- 45 1.42 52 1.42 42 1.43
51 0.225 0.164 0.467- 48 1.42 95 1.42 101 1.42
52 0.099 0.509 0.519- 47 1.42 44 1.42 50 1.42
53 0.475 0.333 0.263- 56 1.42 109 1.42 115 1.42
54 0.350 0.337 0.723- 55 1.42 64 1.42 58 1.42
55 0.266 0.337 0.723- 54 1.42 9 1.42 7 1.42
56 0.391 0.333 0.263- 53 1.42 62 1.42 60 1.42
57 0.266 0.374 0.270- 62 1.42 1 1.42 13 1.42
58 0.391 0.296 0.718- 61 1.42 66 1.42 54 1.42
59 0.475 0.378 0.716- 64 1.42 119 1.42 107 1.42
60 0.350 0.293 0.270- 63 1.42 56 1.42 68 1.42
61 0.475 0.296 0.718- 58 1.42 121 1.42 107 1.42
62 0.350 0.374 0.270- 57 1.42 70 1.42 56 1.42
63 0.266 0.293 0.270- 60 1.42 19 1.42 1 1.42
64 0.391 0.378 0.716- 59 1.42 54 1.42 72 1.42
65 0.474 0.413 0.289- 70 1.42 125 1.42 109 1.42
66 0.350 0.257 0.699- 69 1.42 58 1.42 74 1.42
67 0.266 0.416 0.695- 72 1.42 7 1.42 23 1.43
68 0.391 0.254 0.289- 71 1.42 76 1.42 60 1.42
69 0.266 0.257 0.699- 66 1.42 9 1.42 25 1.42
70 0.391 0.413 0.289- 65 1.42 62 1.42 78 1.42
71 0.475 0.254 0.289- 68 1.42 131 1.42 115 1.42
72 0.350 0.416 0.695- 67 1.42 80 1.42 64 1.42
73 0.266 0.448 0.320- 78 1.42 13 1.42 29 1.42
74 0.391 0.223 0.668- 77 1.42 66 1.42 82 1.42
75 0.475 0.450 0.663- 80 1.42 135 1.42 119 1.42
76 0.350 0.220 0.321- 79 1.42 68 1.42 84 1.42
77 0.475 0.223 0.668- 74 1.42 121 1.42 137 1.42
78 0.349 0.447 0.320- 86 1.42 73 1.42 70 1.42
79 0.266 0.220 0.321- 76 1.42 19 1.42 35 1.42
80 0.391 0.450 0.663- 75 1.42 72 1.42 88 1.43
81 0.474 0.476 0.360- 125 1.42 86 1.42 141 1.43
82 0.350 0.195 0.627- 85 1.42 90 1.42 74 1.42
83 0.266 0.479 0.622- 88 1.42 23 1.42 39 1.43
84 0.391 0.192 0.363- 87 1.42 92 1.42 76 1.42
85 0.266 0.195 0.627- 82 1.42 41 1.42 25 1.42
86 0.391 0.476 0.360- 78 1.42 81 1.42 94 1.43
87 0.475 0.192 0.363- 84 1.42 131 1.42 147 1.42
88 0.350 0.479 0.622- 83 1.42 96 1.42 80 1.43
89 0.266 0.498 0.409- 94 1.41 29 1.42 45 1.43
90 0.391 0.175 0.578- 93 1.42 82 1.42 98 1.42
91 0.474 0.498 0.574- 135 1.41 96 1.41 151 1.43
92 0.350 0.173 0.412- 95 1.42 100 1.42 84 1.42
93 0.475 0.175 0.578- 90 1.42 137 1.42 153 1.42
94 0.349 0.498 0.408- 89 1.41 86 1.43 102 1.43
95 0.266 0.173 0.412- 92 1.42 51 1.42 35 1.42
96 0.391 0.499 0.574- 91 1.41 88 1.42 104 1.44
97 0.475 0.510 0.462- 102 1.42 141 1.44 151 1.45
98 0.350 0.164 0.523- 101 1.42 90 1.42 100 1.42
99 0.266 0.511 0.519- 39 1.43 45 1.43 104 1.43
100 0.391 0.164 0.467- 103 1.42 92 1.42 98 1.42
101 0.266 0.164 0.523- 98 1.42 41 1.42 51 1.42
102 0.391 0.511 0.462- 97 1.42 94 1.43 104 1.45
103 0.475 0.164 0.467- 100 1.42 147 1.42 153 1.42
104 0.350 0.513 0.520- 99 1.43 96 1.44 102 1.45
105 0.725 0.333 0.264- 108 1.42 161 1.42 167 1.42
106 0.600 0.337 0.723- 107 1.42 110 1.42 116 1.42
107 0.516 0.337 0.723- 106 1.42 61 1.42 59 1.42
108 0.641 0.333 0.264- 105 1.42 114 1.42 112 1.42
109 0.516 0.374 0.270- 114 1.42 53 1.42 65 1.42
110 0.641 0.296 0.718- 113 1.42 118 1.42 106 1.42
111 0.725 0.378 0.715- 116 1.42 159 1.42 171 1.42
112 0.600 0.292 0.270- 115 1.42 120 1.42 108 1.42
113 0.725 0.296 0.717- 110 1.42 173 1.42 159 1.42
114 0.600 0.374 0.270- 109 1.42 108 1.42 122 1.42
115 0.516 0.292 0.270- 112 1.42 71 1.42 53 1.42
116 0.641 0.378 0.716- 111 1.42 124 1.42 106 1.42
117 0.725 0.413 0.290- 122 1.42 161 1.42 177 1.42
118 0.600 0.257 0.699- 121 1.42 110 1.42 126 1.42
119 0.516 0.416 0.695- 124 1.42 59 1.42 75 1.42
120 0.641 0.254 0.289- 123 1.42 128 1.42 112 1.42
121 0.516 0.257 0.699- 118 1.42 61 1.42 77 1.42
122 0.641 0.413 0.290- 117 1.42 130 1.42 114 1.42
123 0.725 0.254 0.289- 120 1.42 183 1.42 167 1.42
124 0.600 0.416 0.695- 119 1.42 116 1.42 132 1.42
125 0.516 0.448 0.320- 81 1.42 65 1.42 130 1.43
126 0.641 0.223 0.668- 129 1.42 118 1.42 134 1.42
127 0.725 0.450 0.663- 132 1.42 171 1.42 187 1.43
128 0.600 0.220 0.321- 131 1.42 120 1.42 136 1.42
129 0.725 0.223 0.668- 126 1.42 173 1.42 189 1.42
130 0.600 0.448 0.320- 138 1.42 122 1.42 125 1.43
131 0.516 0.220 0.321- 128 1.42 71 1.42 87 1.42
132 0.641 0.450 0.663- 127 1.42 140 1.42 124 1.42
133 0.725 0.477 0.361- 138 1.42 177 1.42 193 1.43
134 0.600 0.195 0.627- 137 1.42 142 1.42 126 1.42
135 0.516 0.478 0.622- 91 1.41 75 1.42 140 1.42
136 0.641 0.192 0.363- 139 1.42 144 1.42 128 1.42
137 0.516 0.195 0.627- 134 1.42 93 1.42 77 1.42
138 0.641 0.477 0.360- 130 1.42 133 1.42 146 1.43
139 0.725 0.192 0.363- 136 1.42 199 1.42 183 1.42
140 0.600 0.478 0.622- 148 1.42 132 1.42 135 1.42
141 0.515 0.499 0.407- 81 1.43 146 1.44 97 1.44
142 0.641 0.175 0.578- 145 1.42 134 1.42 150 1.42
143 0.724 0.499 0.573- 148 1.41 187 1.42 203 1.44
144 0.600 0.173 0.412- 147 1.42 152 1.42 136 1.42
145 0.725 0.175 0.578- 142 1.42 189 1.42 205 1.42
146 0.600 0.500 0.406- 138 1.43 141 1.44 154 1.44
147 0.516 0.173 0.412- 144 1.42 103 1.42 87 1.42
148 0.641 0.498 0.573- 143 1.41 140 1.42 156 1.43
149 0.725 0.512 0.462- 154 1.43 193 1.43 203 1.45
150 0.600 0.164 0.523- 153 1.42 142 1.42 152 1.42
151 0.516 0.511 0.520- 156 1.42 91 1.43 97 1.45
152 0.641 0.164 0.467- 155 1.42 144 1.42 150 1.42
153 0.516 0.164 0.523- 150 1.42 93 1.42 103 1.42
154 0.641 0.511 0.462- 149 1.43 146 1.44 156 1.45
155 0.725 0.164 0.467- 152 1.42 199 1.42 205 1.42
156 0.600 0.511 0.520- 151 1.42 148 1.43 154 1.45
157 0.975 0.334 0.263- 160 1.42 5 1.42 11 1.42
158 0.850 0.337 0.723- 159 1.42 162 1.42 168 1.42
159 0.766 0.337 0.723- 158 1.42 111 1.42 113 1.42
160 0.891 0.334 0.263- 157 1.42 166 1.42 164 1.42
161 0.766 0.374 0.270- 166 1.42 105 1.42 117 1.42
162 0.891 0.296 0.717- 165 1.42 170 1.42 158 1.42
163 0.975 0.378 0.715- 168 1.42 3 1.42 15 1.42
164 0.850 0.293 0.270- 167 1.42 160 1.42 172 1.42
165 0.975 0.296 0.717- 162 1.42 17 1.42 3 1.42
166 0.850 0.374 0.270- 161 1.42 160 1.42 174 1.42
167 0.766 0.293 0.270- 164 1.42 105 1.42 123 1.42
168 0.891 0.378 0.715- 163 1.42 176 1.42 158 1.42
169 0.975 0.413 0.289- 174 1.42 21 1.42 5 1.42
170 0.850 0.257 0.699- 173 1.42 178 1.42 162 1.42
171 0.766 0.416 0.695- 176 1.42 127 1.42 111 1.42
172 0.891 0.254 0.289- 175 1.42 180 1.42 164 1.42
173 0.766 0.257 0.699- 170 1.42 113 1.42 129 1.42
174 0.891 0.413 0.290- 169 1.42 182 1.42 166 1.42
175 0.975 0.254 0.289- 172 1.42 27 1.42 11 1.42
176 0.850 0.416 0.695- 171 1.42 168 1.42 184 1.43
177 0.766 0.448 0.321- 182 1.42 133 1.42 117 1.42
178 0.891 0.223 0.668- 181 1.42 170 1.42 186 1.42
179 0.975 0.451 0.664- 184 1.42 31 1.42 15 1.42
180 0.850 0.220 0.321- 183 1.42 172 1.42 188 1.42
181 0.975 0.223 0.668- 178 1.42 17 1.42 33 1.42
182 0.850 0.448 0.320- 177 1.42 190 1.42 174 1.42
183 0.766 0.220 0.321- 180 1.42 123 1.42 139 1.42
184 0.891 0.451 0.663- 179 1.42 192 1.42 176 1.43
185 0.975 0.476 0.361- 190 1.42 21 1.42 37 1.42
186 0.850 0.195 0.627- 189 1.42 194 1.42 178 1.42
187 0.766 0.478 0.622- 143 1.42 192 1.42 127 1.43
188 0.891 0.192 0.363- 191 1.42 196 1.42 180 1.42
189 0.766 0.195 0.627- 186 1.42 145 1.42 129 1.42
190 0.891 0.476 0.361- 185 1.42 182 1.42 198 1.42
191 0.975 0.192 0.363- 188 1.42 27 1.42 43 1.42
192 0.850 0.479 0.622- 187 1.42 184 1.42 200 1.43
193 0.766 0.498 0.408- 198 1.41 133 1.43 149 1.43
194 0.891 0.175 0.578- 197 1.42 186 1.42 202 1.42
195 0.975 0.499 0.573- 200 1.42 47 1.42 31 1.42
196 0.850 0.173 0.412- 199 1.42 204 1.42 188 1.42
197 0.975 0.175 0.578- 194 1.42 33 1.42 49 1.42
198 0.850 0.498 0.409- 193 1.41 190 1.42 206 1.43
199 0.766 0.173 0.412- 196 1.42 155 1.42 139 1.42
200 0.891 0.499 0.573- 195 1.42 192 1.43 208 1.43
201 0.975 0.509 0.463- 206 1.42 47 1.42 37 1.42
202 0.850 0.164 0.523- 205 1.42 194 1.42 204 1.42
203 0.766 0.513 0.520- 208 1.43 143 1.44 149 1.45
204 0.891 0.164 0.467- 207 1.42 196 1.42 202 1.42
205 0.766 0.164 0.523- 202 1.42 145 1.42 155 1.42
206 0.891 0.509 0.463- 201 1.42 208 1.43 198 1.43
207 0.975 0.164 0.467- 204 1.42 43 1.42 49 1.42
208 0.850 0.511 0.519- 206 1.43 200 1.43 203 1.43
209 0.446 0.622 0.426- 217 2.56 219 2.56 216 2.60 215 2.61 211 2.63 210 2.68
210 0.364 0.642 0.526- 212 2.48 211 2.52 220 2.59 213 2.60 209 2.68 217 2.73
211 0.367 0.697 0.440- 212 2.50 220 2.52 210 2.52 218 2.61 223 2.62 209 2.63 219 2.63 214 2.66
212 0.297 0.715 0.536- 210 2.48 211 2.50 220 2.54 214 2.57 224 2.63 213 2.63
213 0.380 0.685 0.628- 225 2.53 220 2.53 221 2.56 210 2.60 212 2.63
214 0.293 0.774 0.452- 224 2.50 226 2.50 223 2.54 212 2.57 222 2.61 211 2.66
215 0.516 0.658 0.332- 218 2.51 219 2.51 228 2.54 209 2.61 216 2.66
216 0.598 0.623 0.424- 219 2.55 217 2.56 209 2.60 229 2.62 227 2.65 215 2.66
217 0.524 0.639 0.523- 216 2.56 221 2.56 209 2.56 219 2.59 220 2.64 230 2.68 210 2.73 227 2.81
218 0.444 0.730 0.347- 215 2.51 219 2.55 228 2.55 223 2.56 232 2.56 222 2.57 211 2.61
219 0.522 0.696 0.434- 215 2.51 216 2.55 218 2.55 228 2.56 209 2.56 217 2.59 220 2.60 230 2.62
211 2.63 229 2.64 223 2.71 233 2.71
220 0.446 0.714 0.534- 211 2.52 213 2.53 212 2.54 225 2.55 221 2.55 210 2.59 219 2.60 223 2.60
224 2.63 217 2.64 234 2.72 230 2.74
221 0.530 0.684 0.621- 220 2.55 230 2.55 225 2.56 235 2.56 217 2.56 213 2.56 231 2.56
222 0.368 0.803 0.357- 223 2.51 232 2.56 218 2.57 226 2.58 214 2.61
223 0.442 0.773 0.447- 222 2.51 224 2.52 226 2.54 214 2.54 218 2.56 232 2.57 220 2.60 234 2.61
211 2.62 236 2.64 219 2.71 233 2.74
224 0.373 0.791 0.545- 214 2.50 226 2.51 223 2.52 225 2.60 234 2.62 212 2.63 237 2.63 220 2.63
225 0.455 0.758 0.633- 213 2.53 220 2.55 221 2.56 235 2.57 238 2.58 234 2.58 224 2.60
226 0.368 0.846 0.459- 214 2.50 224 2.51 223 2.54 222 2.58 237 2.61 236 2.64
227 0.689 0.643 0.518- 239 2.47 229 2.52 230 2.58 231 2.62 216 2.65 217 2.81
228 0.594 0.730 0.343- 215 2.54 233 2.55 218 2.55 232 2.56 219 2.56 240 2.56 229 2.60
229 0.677 0.697 0.432- 239 2.50 230 2.52 227 2.52 228 2.60 216 2.62 233 2.62 219 2.64 241 2.67
230 0.607 0.714 0.530- 229 2.52 231 2.52 239 2.53 235 2.55 221 2.55 227 2.58 233 2.61 219 2.62
242 2.62 217 2.68 234 2.73 220 2.74
231 0.681 0.686 0.621- 235 2.52 230 2.52 221 2.56 227 2.62 239 2.65
232 0.519 0.803 0.355- 218 2.56 222 2.56 228 2.56 240 2.56 233 2.57 223 2.57 236 2.59
233 0.603 0.773 0.443- 240 2.51 242 2.52 243 2.54 241 2.55 228 2.55 232 2.57 234 2.60 230 2.61
229 2.62 236 2.63 219 2.71 223 2.74
234 0.527 0.793 0.542- 238 2.51 236 2.52 237 2.53 244 2.54 235 2.58 225 2.58 233 2.60 223 2.61
224 2.62 242 2.63 220 2.72 230 2.73
235 0.606 0.758 0.630- 231 2.52 230 2.55 221 2.56 238 2.56 225 2.57 234 2.58 242 2.60
236 0.523 0.848 0.456- 237 2.50 244 2.51 234 2.52 232 2.59 233 2.63 223 2.64 226 2.64 243 2.64
237 0.454 0.866 0.553- 244 2.50 236 2.50 234 2.53 238 2.58 226 2.61 224 2.63
238 0.531 0.831 0.643- 234 2.51 235 2.56 225 2.58 237 2.58 244 2.59
239 0.756 0.715 0.524- 227 2.47 229 2.50 230 2.53 241 2.58 242 2.62 231 2.65
240 0.669 0.804 0.350- 233 2.51 228 2.56 232 2.56 241 2.59 243 2.59
241 0.752 0.775 0.440- 243 2.49 242 2.50 233 2.55 239 2.58 240 2.59 229 2.67
242 0.681 0.791 0.537- 241 2.50 243 2.51 233 2.52 235 2.60 239 2.62 230 2.62 234 2.63 244 2.64
243 0.678 0.846 0.452- 241 2.49 242 2.51 233 2.54 244 2.59 240 2.59 236 2.64
244 0.600 0.866 0.549- 237 2.50 236 2.51 234 2.54 243 2.59 238 2.59 242 2.64
LATTYP: Found a simple orthorhombic cell.
ALAT = 17.0000000000
B/A-ratio = 1.2941176471
C/A-ratio = 1.7647058824
Lattice vectors:
A1 = ( -17.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 22.0000000000)
A3 = ( 0.0000000000, 30.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 11220.0000
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
position of ions in fractional coordinates (direct lattice)
0.224535430 0.333514810 0.263282020
0.099598970 0.337244020 0.722845940
0.016085940 0.337243950 0.722812850
0.140996520 0.333535880 0.263288180
0.015989430 0.374455470 0.270077560
0.141070290 0.296203310 0.717273880
0.224590090 0.378042800 0.715259160
0.099554600 0.292569830 0.269706610
0.224577050 0.296156660 0.717327820
0.099529980 0.374458610 0.270008800
0.016055490 0.292561900 0.269722260
0.141026800 0.378085760 0.715274990
0.224443270 0.413148360 0.289376940
0.099642330 0.257313890 0.698659870
0.016032760 0.416646990 0.695247920
0.141064270 0.253876300 0.289141880
0.016098490 0.257316010 0.698666890
0.140953580 0.413194610 0.289275330
0.224602220 0.253861170 0.289127560
0.099600570 0.416645960 0.695283720
0.015977160 0.447750870 0.320060850
0.141124610 0.222762900 0.668019180
0.224638370 0.450739750 0.663561850
0.099630620 0.219749950 0.320664470
0.224618690 0.222739680 0.668033230
0.099530740 0.447755630 0.319993210
0.016104330 0.219734130 0.320666460
0.141072570 0.450794920 0.663771800
0.224507110 0.476348770 0.360568020
0.099667280 0.194668580 0.626844230
0.016005710 0.478765920 0.622482730
0.141125980 0.192258810 0.362588000
0.016147020 0.194668380 0.626855440
0.140961910 0.476291100 0.360492550
0.224614660 0.192262610 0.362598350
0.099598470 0.478757190 0.622506220
0.016115850 0.497204710 0.408946510
0.141132600 0.174732540 0.577663790
0.224526340 0.499304420 0.573447540
0.099673730 0.173177460 0.412437080
0.224672640 0.174730220 0.577674790
0.099482260 0.497174280 0.408923830
0.016134290 0.173178060 0.412436220
0.141035710 0.498886560 0.573434300
0.224354260 0.509384440 0.462880400
0.099659860 0.164124600 0.523333040
0.016160980 0.509287760 0.519081640
0.141142570 0.163602030 0.467116790
0.016167750 0.164128740 0.523335080
0.141111560 0.508728610 0.462897010
0.224666080 0.163597820 0.467120090
0.099463090 0.509257700 0.519078710
0.474607170 0.333472660 0.263377560
0.349539830 0.337094780 0.723113340
0.266046700 0.337175460 0.722946490
0.391030060 0.333466790 0.263284970
0.265967160 0.374410320 0.270062810
0.391061640 0.296056270 0.717561280
0.474583610 0.377843810 0.715696420
0.349558770 0.292515530 0.269632100
0.474597940 0.295999130 0.717650800
0.349529840 0.374362610 0.270062330
0.266047220 0.292539050 0.269640380
0.391001180 0.377920560 0.715507390
0.474486030 0.413047640 0.289493180
0.349619620 0.257211100 0.698825280
0.266062660 0.416497790 0.695105740
0.391067870 0.253825290 0.289121200
0.266061100 0.257264950 0.698755410
0.390979560 0.413030160 0.289476150
0.474620600 0.253806650 0.289150140
0.349558410 0.416379030 0.695178950
0.265840120 0.447619750 0.320207670
0.391121870 0.222683100 0.668112210
0.474518270 0.450128560 0.663478250
0.349626760 0.219728870 0.320674930
0.474623560 0.222657900 0.668118690
0.349351310 0.447452970 0.320328070
0.266085410 0.219740930 0.320669460
0.391056210 0.450407180 0.663445520
0.474102420 0.476338820 0.359756040
0.349649670 0.194637240 0.626887030
0.266009830 0.478759790 0.622313860
0.391122120 0.192234090 0.362610270
0.266121690 0.194654030 0.626880490
0.390636350 0.476173170 0.360427240
0.474606890 0.192202570 0.362600490
0.349614070 0.478527630 0.622208600
0.265935730 0.497759290 0.408651380
0.391128530 0.174714000 0.577687180
0.474360060 0.498200420 0.573595580
0.349663070 0.173156150 0.412455700
0.474676600 0.174702040 0.577680670
0.349158610 0.498061310 0.408209870
0.266113300 0.173170730 0.412449740
0.391167610 0.499192500 0.573740040
0.474642640 0.509753210 0.462175750
0.349647490 0.164103570 0.523353900
0.265700780 0.510901010 0.519262810
0.391139910 0.163558110 0.467128930
0.266148830 0.164115550 0.523355450
0.390877670 0.511038260 0.461991550
0.474670550 0.163534510 0.467118920
0.349617300 0.512726810 0.519638540
0.724626590 0.333494620 0.263557390
0.599598750 0.336997750 0.723351550
0.516089110 0.337004690 0.723396440
0.641059850 0.333484960 0.263563740
0.516046560 0.374332890 0.270240460
0.641121740 0.296001930 0.717604020
0.724671650 0.377892380 0.715308390
0.599578620 0.292499890 0.269790440
0.724660400 0.296040290 0.717492740
0.599627920 0.374348640 0.270394560
0.516105450 0.292493090 0.269727670
0.641084380 0.377837960 0.715553400
0.724646310 0.413075350 0.289842770
0.599649790 0.257141040 0.698898750
0.516044960 0.416210750 0.695354960
0.641081400 0.253806560 0.289190410
0.516084260 0.257152310 0.698915110
0.641150060 0.413070080 0.289754480
0.724629420 0.253819670 0.289197290
0.599611450 0.416193090 0.695252980
0.515830010 0.447640520 0.320093830
0.641147220 0.222646530 0.668121490
0.724572400 0.450314070 0.663152480
0.599619280 0.219668300 0.320667900
0.724655030 0.222655280 0.668103360
0.599812430 0.447728240 0.320198100
0.516085900 0.219680890 0.320673590
0.641130950 0.450083090 0.663243430
0.724831520 0.476531380 0.360555070
0.599666440 0.194594940 0.626898090
0.515934960 0.477593260 0.621658230
0.641123630 0.192164380 0.362579390
0.516126720 0.194608600 0.626900800
0.641374600 0.476726080 0.359654310
0.724619220 0.192175900 0.362578690
0.599728320 0.477572610 0.621501470
0.515381320 0.499140830 0.406804010
0.641136330 0.174676190 0.577688970
0.724420930 0.499198610 0.573499520
0.599664120 0.173075240 0.412433230
0.724697950 0.174684620 0.577681240
0.599821070 0.499811980 0.406432700
0.516111030 0.173093970 0.412434720
0.641224950 0.498281830 0.573350180
0.724768590 0.511999020 0.461916800
0.599654120 0.164056190 0.523352530
0.516005470 0.511100580 0.519744010
0.641137990 0.163505660 0.467118580
0.516151780 0.164071480 0.523353800
0.640582900 0.511248010 0.461887750
0.724677710 0.163520680 0.467111510
0.599524340 0.511255430 0.519713140
0.974564330 0.333535290 0.263366000
0.849635950 0.337158830 0.722852290
0.766149090 0.337089060 0.722976930
0.891044130 0.333515300 0.263415790
0.766083880 0.374381350 0.270400750
0.891134620 0.296153770 0.717287250
0.974621900 0.378072630 0.715201760
0.849594280 0.292541860 0.269736570
0.974640950 0.296198230 0.717246070
0.849600120 0.374410460 0.270312500
0.766101700 0.292530660 0.269783440
0.891052050 0.378030420 0.715137690
0.974534390 0.413179910 0.289417450
0.849688610 0.257241270 0.698738530
0.766092240 0.416336840 0.694917260
0.891080800 0.253845490 0.289142110
0.766131050 0.257195360 0.698806700
0.891060610 0.413139860 0.289615430
0.974614670 0.253858730 0.289145970
0.849582630 0.416460720 0.694928960
0.766161990 0.447565310 0.320615340
0.891155050 0.222719120 0.668042200
0.974533290 0.450794050 0.663730350
0.849645260 0.219715820 0.320666920
0.974650270 0.222751150 0.668020310
0.849648350 0.447635310 0.320452650
0.766103820 0.219691220 0.320677580
0.890960370 0.450733250 0.663437750
0.974563620 0.476297520 0.360587410
0.849683720 0.194625680 0.626872820
0.765927920 0.478466160 0.621879270
0.891136300 0.192225160 0.362578680
0.766152420 0.194608340 0.626896220
0.891009990 0.476353840 0.360750800
0.974632810 0.192246820 0.362584310
0.849571990 0.478744180 0.622179500
0.766353780 0.498421260 0.408363330
0.891147380 0.174726720 0.577657330
0.974571010 0.498911540 0.573414260
0.849676160 0.173125330 0.412421870
0.974692180 0.174732480 0.577659950
0.849542200 0.497829190 0.408781880
0.766123340 0.173091900 0.412425240
0.891055620 0.499312230 0.573378880
0.974510230 0.508798020 0.462908450
0.849671410 0.164107970 0.523326760
0.765982560 0.512885940 0.519557930
0.891155930 0.163582390 0.467102360
0.766172880 0.164080980 0.523341970
0.891261710 0.509466150 0.462916430
0.974684840 0.163606560 0.467106400
0.849880150 0.510925470 0.519213070
0.445531670 0.622141450 0.425891970
0.363933070 0.641977010 0.526448680
0.367399460 0.697017840 0.439914730
0.296866240 0.715025890 0.536338430
0.379965530 0.684808180 0.628315510
0.292896910 0.774481580 0.452344810
0.516387730 0.657807500 0.332304950
0.598173510 0.622811440 0.423800920
0.524151220 0.638775620 0.522644700
0.443818620 0.729692720 0.346943900
0.521949490 0.695585470 0.434227030
0.446381720 0.714405910 0.533765390
0.530304870 0.684429870 0.620779700
0.368382020 0.803493970 0.357017290
0.442008330 0.773216280 0.446780660
0.372546000 0.791164120 0.545056520
0.454787230 0.757507730 0.633252130
0.367770530 0.846009110 0.458914400
0.688968770 0.642554310 0.518146330
0.593890290 0.729927930 0.343414480
0.677388530 0.697414730 0.431698400
0.607422950 0.714383480 0.529895120
0.681079600 0.685802400 0.621477280
0.518815700 0.803351480 0.355000140
0.602837510 0.773330690 0.442874130
0.526671200 0.792640530 0.541862860
0.605847550 0.757824220 0.629642100
0.522790580 0.847932920 0.455748760
0.453684710 0.865575650 0.553355210
0.531090120 0.831342770 0.642906990
0.756230040 0.715411100 0.524210910
0.669471770 0.803591580 0.349617500
0.752490890 0.775267220 0.440337160
0.681146600 0.791066670 0.537111030
0.677996910 0.846375690 0.451832010
0.600493430 0.865856710 0.549444500
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)
0.22453543 0.33351481 0.26328202
0.09959897 0.33724402 0.72284594
0.01608594 0.33724395 0.72281285
0.14099652 0.33353588 0.26328818
0.01598943 0.37445547 0.27007756
0.14107029 0.29620331 0.71727388
0.22459009 0.37804280 0.71525916
0.09955460 0.29256983 0.26970661
0.22457705 0.29615666 0.71732782
0.09952998 0.37445861 0.27000880
0.01605549 0.29256190 0.26972226
0.14102680 0.37808576 0.71527499
0.22444327 0.41314836 0.28937694
0.09964233 0.25731389 0.69865987
0.01603276 0.41664699 0.69524792
0.14106427 0.25387630 0.28914188
0.01609849 0.25731601 0.69866689
0.14095358 0.41319461 0.28927533
0.22460222 0.25386117 0.28912756
0.09960057 0.41664596 0.69528372
0.01597716 0.44775087 0.32006085
0.14112461 0.22276290 0.66801918
0.22463837 0.45073975 0.66356185
0.09963062 0.21974995 0.32066447
0.22461869 0.22273968 0.66803323
0.09953074 0.44775563 0.31999321
0.01610433 0.21973413 0.32066646
0.14107257 0.45079492 0.66377180
0.22450711 0.47634877 0.36056802
0.09966728 0.19466858 0.62684423
0.01600571 0.47876592 0.62248273
0.14112598 0.19225881 0.36258800
0.01614702 0.19466838 0.62685544
0.14096191 0.47629110 0.36049255
0.22461466 0.19226261 0.36259835
0.09959847 0.47875719 0.62250622
0.01611585 0.49720471 0.40894651
0.14113260 0.17473254 0.57766379
0.22452634 0.49930442 0.57344754
0.09967373 0.17317746 0.41243708
0.22467264 0.17473022 0.57767479
0.09948226 0.49717428 0.40892383
0.01613429 0.17317806 0.41243622
0.14103571 0.49888656 0.57343430
0.22435426 0.50938444 0.46288040
0.09965986 0.16412460 0.52333304
0.01616098 0.50928776 0.51908164
0.14114257 0.16360203 0.46711679
0.01616775 0.16412874 0.52333508
0.14111156 0.50872861 0.46289701
0.22466608 0.16359782 0.46712009
0.09946309 0.50925770 0.51907871
0.47460717 0.33347266 0.26337756
0.34953983 0.33709478 0.72311334
0.26604670 0.33717546 0.72294649
0.39103006 0.33346679 0.26328497
0.26596716 0.37441032 0.27006281
0.39106164 0.29605627 0.71756128
0.47458361 0.37784381 0.71569642
0.34955877 0.29251553 0.26963210
0.47459794 0.29599913 0.71765080
0.34952984 0.37436261 0.27006233
0.26604722 0.29253905 0.26964038
0.39100118 0.37792056 0.71550739
0.47448603 0.41304764 0.28949318
0.34961962 0.25721110 0.69882528
0.26606266 0.41649779 0.69510574
0.39106787 0.25382529 0.28912120
0.26606110 0.25726495 0.69875541
0.39097956 0.41303016 0.28947615
0.47462060 0.25380665 0.28915014
0.34955841 0.41637903 0.69517895
0.26584012 0.44761975 0.32020767
0.39112187 0.22268310 0.66811221
0.47451827 0.45012856 0.66347825
0.34962676 0.21972887 0.32067493
0.47462356 0.22265790 0.66811869
0.34935131 0.44745297 0.32032807
0.26608541 0.21974093 0.32066946
0.39105621 0.45040718 0.66344552
0.47410242 0.47633882 0.35975604
0.34964967 0.19463724 0.62688703
0.26600983 0.47875979 0.62231386
0.39112212 0.19223409 0.36261027
0.26612169 0.19465403 0.62688049
0.39063635 0.47617317 0.36042724
0.47460689 0.19220257 0.36260049
0.34961407 0.47852763 0.62220860
0.26593573 0.49775929 0.40865138
0.39112853 0.17471400 0.57768718
0.47436006 0.49820042 0.57359558
0.34966307 0.17315615 0.41245570
0.47467660 0.17470204 0.57768067
0.34915861 0.49806131 0.40820987
0.26611330 0.17317073 0.41244974
0.39116761 0.49919250 0.57374004
0.47464264 0.50975321 0.46217575
0.34964749 0.16410357 0.52335390
0.26570078 0.51090101 0.51926281
0.39113991 0.16355811 0.46712893
0.26614883 0.16411555 0.52335545
0.39087767 0.51103826 0.46199155
0.47467055 0.16353451 0.46711892
0.34961730 0.51272681 0.51963854
0.72462659 0.33349462 0.26355739
0.59959875 0.33699775 0.72335155
0.51608911 0.33700469 0.72339644
0.64105985 0.33348496 0.26356374
0.51604656 0.37433289 0.27024046
0.64112174 0.29600193 0.71760402
0.72467165 0.37789238 0.71530839
0.59957862 0.29249989 0.26979044
0.72466040 0.29604029 0.71749274
0.59962792 0.37434864 0.27039456
0.51610545 0.29249309 0.26972767
0.64108438 0.37783796 0.71555340
0.72464631 0.41307535 0.28984277
0.59964979 0.25714104 0.69889875
0.51604496 0.41621075 0.69535496
0.64108140 0.25380656 0.28919041
0.51608426 0.25715231 0.69891511
0.64115006 0.41307008 0.28975448
0.72462942 0.25381967 0.28919729
0.59961145 0.41619309 0.69525298
0.51583001 0.44764052 0.32009383
0.64114722 0.22264653 0.66812149
0.72457240 0.45031407 0.66315248
0.59961928 0.21966830 0.32066790
0.72465503 0.22265528 0.66810336
0.59981243 0.44772824 0.32019810
0.51608590 0.21968089 0.32067359
0.64113095 0.45008309 0.66324343
0.72483152 0.47653138 0.36055507
0.59966644 0.19459494 0.62689809
0.51593496 0.47759326 0.62165823
0.64112363 0.19216438 0.36257939
0.51612672 0.19460860 0.62690080
0.64137460 0.47672608 0.35965431
0.72461922 0.19217590 0.36257869
0.59972832 0.47757261 0.62150147
0.51538132 0.49914083 0.40680401
0.64113633 0.17467619 0.57768897
0.72442093 0.49919861 0.57349952
0.59966412 0.17307524 0.41243323
0.72469795 0.17468462 0.57768124
0.59982107 0.49981198 0.40643270
0.51611103 0.17309397 0.41243472
0.64122495 0.49828183 0.57335018
0.72476859 0.51199902 0.46191680
0.59965412 0.16405619 0.52335253
0.51600547 0.51110058 0.51974401
0.64113799 0.16350566 0.46711858
0.51615178 0.16407148 0.52335380
0.64058290 0.51124801 0.46188775
0.72467771 0.16352068 0.46711151
0.59952434 0.51125543 0.51971314
0.97456433 0.33353529 0.26336600
0.84963595 0.33715883 0.72285229
0.76614909 0.33708906 0.72297693
0.89104413 0.33351530 0.26341579
0.76608388 0.37438135 0.27040075
0.89113462 0.29615377 0.71728725
0.97462190 0.37807263 0.71520176
0.84959428 0.29254186 0.26973657
0.97464095 0.29619823 0.71724607
0.84960012 0.37441046 0.27031250
0.76610170 0.29253066 0.26978344
0.89105205 0.37803042 0.71513769
0.97453439 0.41317991 0.28941745
0.84968861 0.25724127 0.69873853
0.76609224 0.41633684 0.69491726
0.89108080 0.25384549 0.28914211
0.76613105 0.25719536 0.69880670
0.89106061 0.41313986 0.28961543
0.97461467 0.25385873 0.28914597
0.84958263 0.41646072 0.69492896
0.76616199 0.44756531 0.32061534
0.89115505 0.22271912 0.66804220
0.97453329 0.45079405 0.66373035
0.84964526 0.21971582 0.32066692
0.97465027 0.22275115 0.66802031
0.84964835 0.44763531 0.32045265
0.76610382 0.21969122 0.32067758
0.89096037 0.45073325 0.66343775
0.97456362 0.47629752 0.36058741
0.84968372 0.19462568 0.62687282
0.76592792 0.47846616 0.62187927
0.89113630 0.19222516 0.36257868
0.76615242 0.19460834 0.62689622
0.89100999 0.47635384 0.36075080
0.97463281 0.19224682 0.36258431
0.84957199 0.47874418 0.62217950
0.76635378 0.49842126 0.40836333
0.89114738 0.17472672 0.57765733
0.97457101 0.49891154 0.57341426
0.84967616 0.17312533 0.41242187
0.97469218 0.17473248 0.57765995
0.84954220 0.49782919 0.40878188
0.76612334 0.17309190 0.41242524
0.89105562 0.49931223 0.57337888
0.97451023 0.50879802 0.46290845
0.84967141 0.16410797 0.52332676
0.76598256 0.51288594 0.51955793
0.89115593 0.16358239 0.46710236
0.76617288 0.16408098 0.52334197
0.89126171 0.50946615 0.46291643
0.97468484 0.16360656 0.46710640
0.84988015 0.51092547 0.51921307
0.44553167 0.62214145 0.42589197
0.36393307 0.64197701 0.52644868
0.36739946 0.69701784 0.43991473
0.29686624 0.71502589 0.53633843
0.37996553 0.68480818 0.62831551
0.29289691 0.77448158 0.45234481
0.51638773 0.65780750 0.33230495
0.59817351 0.62281144 0.42380092
0.52415122 0.63877562 0.52264470
0.44381862 0.72969272 0.34694390
0.52194949 0.69558547 0.43422703
0.44638172 0.71440591 0.53376539
0.53030487 0.68442987 0.62077970
0.36838202 0.80349397 0.35701729
0.44200833 0.77321628 0.44678066
0.37254600 0.79116412 0.54505652
0.45478723 0.75750773 0.63325213
0.36777053 0.84600911 0.45891440
0.68896877 0.64255431 0.51814633
0.59389029 0.72992793 0.34341448
0.67738853 0.69741473 0.43169840
0.60742295 0.71438348 0.52989512
0.68107960 0.68580240 0.62147728
0.51881570 0.80335148 0.35500014
0.60283751 0.77333069 0.44287413
0.52667120 0.79264053 0.54186286
0.60584755 0.75782422 0.62964210
0.52279058 0.84793292 0.45574876
0.45368471 0.86557565 0.55335521
0.53109012 0.83134277 0.64290699
0.75623004 0.71541110 0.52421091
0.66947177 0.80359158 0.34961750
0.75249089 0.77526722 0.44033716
0.68114660 0.79106667 0.53711103
0.67799691 0.84637569 0.45183201
0.60049343 0.86585671 0.54944450
position of ions in cartesian coordinates (Angst):
3.81710231 10.00544430 5.79220444
1.69318249 10.11732060 15.90261068
0.27346098 10.11731850 15.90188270
2.39694084 10.00607640 5.79233996
0.27182031 11.23366410 5.94170632
2.39819493 8.88609930 15.78002536
3.81803153 11.34128400 15.73570152
1.69242820 8.77709490 5.93354542
3.81780985 8.88469980 15.78121204
1.69200966 11.23375830 5.94019360
0.27294333 8.77685700 5.93388972
2.39745560 11.34257280 15.73604978
3.81553559 12.39445080 6.36629268
1.69391961 7.71941670 15.37051714
0.27255692 12.49940970 15.29545424
2.39809259 7.61628900 6.36112136
0.27367433 7.71948030 15.37067158
2.39621086 12.39583830 6.36405726
3.81823774 7.61583510 6.36080632
1.69320969 12.49937880 15.29624184
0.27161172 13.43252610 7.04133870
2.39911837 6.68288700 14.69642196
3.81885229 13.52219250 14.59836070
1.69372054 6.59249850 7.05461834
3.81851773 6.68219040 14.69673106
1.69202258 13.43266890 7.03985062
0.27377361 6.59202390 7.05466212
2.39823369 13.52384760 14.60297960
3.81662087 14.29046310 7.93249644
1.69434376 5.84005740 13.79057306
0.27209707 14.36297760 13.69462006
2.39914166 5.76776430 7.97693600
0.27449934 5.84005140 13.79081968
2.39635247 14.28873300 7.93083610
3.81844922 5.76787830 7.97716370
1.69317399 14.36271570 13.69513684
0.27396945 14.91614130 8.99682322
2.39925420 5.24197620 12.70860338
3.81694778 14.97913260 12.61584588
1.69445341 5.19532380 9.07361576
3.81943488 5.24190660 12.70884538
1.69119842 14.91522840 8.99632426
0.27428293 5.19534180 9.07359684
2.39760707 14.96659680 12.61555460
3.81402242 15.28153320 10.18336880
1.69421762 4.92373800 11.51332688
0.27473666 15.27863280 11.41979608
2.39942369 4.90806090 10.27656938
0.27485175 4.92386220 11.51337176
2.39889652 15.26185830 10.18373422
3.81932336 4.90793460 10.27664198
1.69087253 15.27773100 11.41973162
8.06832189 10.00417980 5.79430632
5.94217711 10.11284340 15.90849348
4.52279390 10.11526380 15.90482278
6.64751102 10.00400370 5.79226934
4.52144172 11.23230960 5.94138182
6.64804788 8.88168810 15.78634816
8.06792137 11.33531430 15.74532124
5.94249909 8.77546590 5.93190620
8.06816498 8.87997390 15.78831760
5.94200728 11.23087830 5.94137126
4.52280274 8.77617150 5.93208836
6.64702006 11.33761680 15.74116258
8.06626251 12.39142920 6.36884996
5.94353354 7.71633300 15.37415616
4.52306522 12.49493370 15.29232628
6.64815379 7.61475870 6.36066640
4.52303870 7.71794850 15.37261902
6.64665252 12.39090480 6.36847530
8.06855020 7.61419950 6.36130308
5.94249297 12.49137090 15.29393690
4.51928204 13.42859250 7.04456874
6.64907179 6.68049300 14.69846862
8.06681059 13.50385680 14.59652150
5.94365492 6.59186610 7.05484846
8.06860052 6.67973700 14.69861118
5.93897227 13.42358910 7.04721754
4.52345197 6.59222790 7.05472812
6.64795557 13.51221540 14.59580144
8.05974114 14.29016460 7.91463288
5.94404439 5.83911720 13.79151466
4.52216711 14.36279370 13.69090492
6.64907604 5.76702270 7.97742594
4.52406873 5.83962090 13.79137078
6.64081795 14.28519510 7.92939928
8.06831713 5.76607710 7.97721078
5.94343919 14.35582890 13.68858920
4.52090741 14.93277870 8.99033036
6.64918501 5.24142000 12.70911796
8.06412102 14.94601260 12.61910276
5.94427219 5.19468450 9.07402540
8.06950220 5.24106120 12.70897474
5.93569637 14.94183930 8.98061714
4.52392610 5.19512190 9.07389428
6.64984937 14.97577500 12.62228088
8.06892488 15.29259630 10.16786650
5.94400733 4.92310710 11.51378580
4.51691326 15.32703030 11.42378182
6.64937847 4.90674330 10.27683646
4.52453011 4.92346650 11.51381990
6.64492039 15.33114780 10.16381410
8.06939935 4.90603530 10.27661624
5.94349410 15.38180430 11.43204788
12.31865203 10.00483860 5.79826258
10.19317875 10.10993250 15.91373410
8.77351487 10.11014070 15.91472168
10.89801745 10.00454880 5.79840228
8.77279152 11.22998670 5.94529012
10.89906958 8.88005790 15.78728844
12.31941805 11.33677140 15.73678458
10.19283654 8.77499670 5.93538968
12.31922680 8.88120870 15.78484028
10.19367464 11.23045920 5.94868032
8.77379265 8.77479270 5.93400874
10.89843446 11.33513880 15.74217480
12.31898727 12.39226050 6.37654094
10.19404643 7.71423120 15.37577250
8.77276432 12.48632250 15.29780912
10.89838380 7.61419680 6.36218902
8.77343242 7.71456930 15.37613242
10.89955102 12.39210240 6.37459856
12.31870014 7.61459010 6.36234038
10.19339465 12.48579270 15.29556556
8.76911017 13.42921560 7.04206426
10.89950274 6.67939590 14.69867278
12.31773080 13.50942210 14.58935456
10.19352776 6.59004900 7.05469380
12.31913551 6.67965840 14.69827392
10.19681131 13.43184720 7.04435820
8.77346030 6.59042670 7.05481898
10.89922615 13.50249270 14.59135546
12.32213584 14.29594140 7.93221154
10.19432948 5.83784820 13.79175798
8.77089432 14.32779780 13.67648106
10.89910171 5.76493140 7.97674658
8.77415424 5.83825800 13.79181760
10.90336820 14.30178240 7.91239482
12.31852674 5.76527700 7.97673118
10.19538144 14.32717830 13.67303234
8.76148244 14.97422490 8.94968822
10.89931761 5.24028570 12.70915734
12.31515581 14.97595830 12.61698944
10.19429004 5.19225720 9.07353106
12.31986515 5.24053860 12.70898728
10.19695819 14.99435940 8.94151940
8.77388751 5.19281910 9.07356384
10.90082415 14.94845490 12.61370396
12.32106603 15.35997060 10.16216960
10.19412004 4.92168570 11.51375566
8.77209299 15.33301740 11.43436822
10.89934583 4.90516980 10.27660876
8.77458026 4.92214440 11.51378360
10.88990930 15.33744030 10.16153050
12.31952107 4.90562040 10.27645322
10.19191378 15.33766290 11.43368908
16.56759361 10.00605870 5.79405200
14.44381115 10.11476490 15.90275038
13.02453453 10.11267180 15.90549246
15.14775021 10.00545900 5.79514738
13.02342596 11.23144050 5.94881650
15.14928854 8.88461310 15.78031950
16.56857230 11.34217890 15.73443872
14.44310276 8.77625580 5.93420454
16.56889615 8.88594690 15.77941354
14.44320204 11.23231380 5.94687500
13.02372890 8.77591980 5.93523568
15.14788485 11.34091260 15.73302918
16.56708463 12.39539730 6.36718390
14.44470637 7.71723810 15.37224766
13.02356808 12.49010520 15.28817972
15.14837360 7.61536470 6.36112642
13.02422785 7.71586080 15.37374740
15.14803037 12.39419580 6.37153946
16.56844939 7.61576190 6.36121134
14.44290471 12.49382160 15.28843712
13.02475383 13.42695930 7.05353748
15.14963585 6.68157360 14.69692840
16.56706593 13.52382150 14.60206770
14.44396942 6.59147460 7.05467224
16.56905459 6.68253450 14.69644682
14.44402195 13.42905930 7.04995830
13.02376494 6.59073660 7.05490676
15.14632629 13.52199750 14.59563050
16.56758154 14.28892560 7.93292302
14.44462324 5.83877040 13.79120204
13.02077464 14.35398480 13.68134394
15.14931710 5.76675480 7.97673096
13.02459114 5.83825020 13.79171684
15.14716983 14.29061520 7.93651760
16.56875777 5.76740460 7.97685482
14.44272383 14.36232540 13.68794900
13.02801426 14.95263780 8.98399326
15.14950546 5.24180160 12.70846126
16.56770717 14.96734620 12.61511372
14.44449472 5.19375990 9.07328114
16.56976706 5.24197440 12.70851890
14.44221740 14.93487570 8.99320136
13.02409678 5.19275700 9.07335528
15.14794554 14.97936690 12.61433536
16.56667391 15.26394060 10.18398590
14.44441397 4.92323910 11.51318872
13.02170352 15.38657820 11.43027446
15.14965081 4.90747170 10.27625192
13.02493896 4.92242940 11.51352334
15.15144907 15.28398450 10.18416146
16.56964228 4.90819680 10.27634080
14.44796255 15.32776410 11.42268754
7.57403839 18.66424350 9.36962334
6.18686219 19.25931030 11.58187096
6.24579082 20.91053520 9.67812406
5.04672608 21.45077670 11.79944546
6.45941401 20.54424540 13.82294122
4.97924747 23.23444740 9.95158582
8.77859141 19.73422500 7.31070890
10.16894967 18.68434320 9.32362024
8.91057074 19.16326860 11.49818340
7.54491654 21.89078160 7.63276580
8.87314133 20.86756410 9.55299466
7.58848924 21.43217730 11.74283858
9.01518279 20.53289610 13.65715340
6.26249434 24.10481910 7.85438038
7.51414161 23.19648840 9.82917452
6.33328200 23.73492360 11.99124344
7.73138291 22.72523190 13.93154686
6.25209901 25.38027330 10.09611680
11.71246909 19.27662930 11.39921926
10.09613493 21.89783790 7.55511856
11.51560501 20.92244190 9.49736480
10.32619015 21.43150440 11.65769264
11.57835320 20.57407200 13.67250016
8.81986690 24.10054440 7.81000308
10.24823767 23.19992070 9.74323086
8.95341040 23.77921590 11.92098292
10.29940835 22.73472660 13.85212620
8.88743986 25.43798760 10.02647272
7.71264007 25.96726950 12.17381462
9.02853204 24.94028310 14.14395378
12.85591068 21.46233300 11.53264002
11.38102009 24.10774740 7.69158500
12.79234513 23.25801660 9.68741752
11.57949220 23.73200010 11.81644266
11.52594747 25.39127070 9.94030422
10.20838831 25.97570130 12.08777900
--------------------------------------------------------------------------------------------------------
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 1334741. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 32890. 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 1708
Maximum index for augmentation-charges 1829 (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) : 0.9699983E+04 (-0.5556294E+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 = 281359.52982714
-Hartree energ DENC = -363685.97023519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4807.70396127
PAW double counting = 79041.96602680 -78629.86738048
entropy T*S EENTRO = -0.01636821
eigenvalues EBANDS = -12278.47529687
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9699.98273118 eV
energy without entropy = 9699.99909939 energy(sigma->0) = 9699.98818725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2178
total energy-change (2. order) :-0.1053583E+05 (-0.1016169E+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 = 281359.52982714
-Hartree energ DENC = -363685.97023519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4807.70396127
PAW double counting = 79041.96602680 -78629.86738048
entropy T*S EENTRO = 0.01716960
eigenvalues EBANDS = -22814.33931327
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -835.84774741 eV
energy without entropy = -835.86491701 energy(sigma->0) = -835.85347061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1845
total energy-change (2. order) :-0.1472613E+04 (-0.1425406E+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 = 281359.52982714
-Hartree energ DENC = -363685.97023519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4807.70396127
PAW double counting = 79041.96602680 -78629.86738048
entropy T*S EENTRO = -0.16788675
eigenvalues EBANDS = -24286.76705061
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2308.46054110 eV
energy without entropy = -2308.29265435 energy(sigma->0) = -2308.40457885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1926
total energy-change (2. order) :-0.6425360E+02 (-0.6174164E+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 = 281359.52982714
-Hartree energ DENC = -363685.97023519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4807.70396127
PAW double counting = 79041.96602680 -78629.86738048
entropy T*S EENTRO = -0.12265320
eigenvalues EBANDS = -24351.06588008
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2372.71413702 eV
energy without entropy = -2372.59148382 energy(sigma->0) = -2372.67325262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2517677E+01 (-0.2406890E+01)
number of electron 1335.9999856 magnetization
augmentation part 190.2240961 magnetization
Broyden mixing:
rms(total) = 0.10123E+02 rms(broyden)= 0.10121E+02
rms(prec ) = 0.11416E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -363685.97023519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4807.70396127
PAW double counting = 79041.96602680 -78629.86738048
entropy T*S EENTRO = -0.21694248
eigenvalues EBANDS = -24353.48926776
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2375.23181399 eV
energy without entropy = -2375.01487151 energy(sigma->0) = -2375.15949983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1953
total energy-change (2. order) :-0.9299949E+03 (-0.2003753E+03)
number of electron 1335.9999839 magnetization
augmentation part 258.8004599 magnetization
Broyden mixing:
rms(total) = 0.21192E+02 rms(broyden)= 0.21188E+02
rms(prec ) = 0.28550E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1099
0.1099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -363442.01193151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4824.51778114
PAW double counting = 99830.93597162 -99586.41005688
entropy T*S EENTRO = 0.19057185
eigenvalues EBANDS = -25377.09110843
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3305.22674835 eV
energy without entropy = -3305.41732020 energy(sigma->0) = -3305.29027230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2061
total energy-change (2. order) : 0.1041765E+04 (-0.2658639E+02)
number of electron 1335.9999856 magnetization
augmentation part 224.3210143 magnetization
Broyden mixing:
rms(total) = 0.77962E+01 rms(broyden)= 0.77953E+01
rms(prec ) = 0.92387E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4451
0.6401 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -364696.45716039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4839.19021770
PAW double counting = 105989.95172879 -105706.07904226
entropy T*S EENTRO = -0.17108113
eigenvalues EBANDS = -23134.53882031
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2263.46213375 eV
energy without entropy = -2263.29105262 energy(sigma->0) = -2263.40510671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1737
total energy-change (2. order) :-0.5457608E+02 (-0.3322270E+02)
number of electron 1335.9999843 magnetization
augmentation part 210.0839559 magnetization
Broyden mixing:
rms(total) = 0.12829E+02 rms(broyden)= 0.12829E+02
rms(prec ) = 0.13740E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5150
1.1110 0.2356 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -365207.11269100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4868.37742980
PAW double counting = 117375.11178541 -117062.68825683
entropy T*S EENTRO = -0.09801622
eigenvalues EBANDS = -22736.27048518
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2318.03821017 eV
energy without entropy = -2317.94019394 energy(sigma->0) = -2318.00553809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1863
total energy-change (2. order) : 0.7195270E+02 (-0.1474838E+02)
number of electron 1335.9999898 magnetization
augmentation part 203.9962983 magnetization
Broyden mixing:
rms(total) = 0.73946E+01 rms(broyden)= 0.73941E+01
rms(prec ) = 0.82423E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5463
1.4050 0.2226 0.2788 0.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -366085.94803533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4886.68152896
PAW double counting = 129390.08877704 -129076.34247516
entropy T*S EENTRO = 0.01247625
eigenvalues EBANDS = -21805.21980751
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2246.08551190 eV
energy without entropy = -2246.09798815 energy(sigma->0) = -2246.08967065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1845
total energy-change (2. order) :-0.2201868E+02 (-0.1117219E+02)
number of electron 1335.9999829 magnetization
augmentation part 202.7533770 magnetization
Broyden mixing:
rms(total) = 0.75337E+01 rms(broyden)= 0.75333E+01
rms(prec ) = 0.97214E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5570
1.6772 0.3684 0.3684 0.2068 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -366298.41640258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4893.52100314
PAW double counting = 136559.31659555 -136254.47193295
entropy T*S EENTRO = -0.12023032
eigenvalues EBANDS = -21612.57525139
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2268.10419469 eV
energy without entropy = -2267.98396437 energy(sigma->0) = -2268.06411792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1935
total energy-change (2. order) : 0.7246292E+02 (-0.6989505E+01)
number of electron 1335.9999862 magnetization
augmentation part 202.6385679 magnetization
Broyden mixing:
rms(total) = 0.44396E+01 rms(broyden)= 0.44388E+01
rms(prec ) = 0.50953E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5329
1.8052 0.4012 0.4012 0.2270 0.2270 0.1361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -366714.83032819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4897.38900206
PAW double counting = 142666.51260544 -142374.19699970
entropy T*S EENTRO = 0.07628273
eigenvalues EBANDS = -21115.23386145
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2195.64127525 eV
energy without entropy = -2195.71755798 energy(sigma->0) = -2195.66670283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1845
total energy-change (2. order) : 0.1670326E+02 (-0.3814842E+01)
number of electron 1335.9999869 magnetization
augmentation part 202.2534912 magnetization
Broyden mixing:
rms(total) = 0.26224E+01 rms(broyden)= 0.26218E+01
rms(prec ) = 0.28912E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5500
1.9284 0.5299 0.5299 0.2707 0.2707 0.1859 0.1347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -366758.99128417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4898.20276531
PAW double counting = 145557.97865361 -145273.80505318
entropy T*S EENTRO = 0.28758893
eigenvalues EBANDS = -21047.25270603
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2178.93801167 eV
energy without entropy = -2179.22560060 energy(sigma->0) = -2179.03387465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2052
total energy-change (2. order) : 0.1272049E+01 (-0.1267864E+01)
number of electron 1335.9999871 magnetization
augmentation part 203.2213550 magnetization
Broyden mixing:
rms(total) = 0.23895E+01 rms(broyden)= 0.23893E+01
rms(prec ) = 0.26583E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5426
1.9568 0.6456 0.6456 0.2904 0.2904 0.1889 0.1889 0.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -366776.53184956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4897.81580833
PAW double counting = 148094.22318669 -147821.04797110
entropy T*S EENTRO = 0.26831723
eigenvalues EBANDS = -21017.03547856
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2177.66596311 eV
energy without entropy = -2177.93428034 energy(sigma->0) = -2177.75540219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1818
total energy-change (2. order) : 0.1655139E+01 (-0.7855080E+00)
number of electron 1335.9999863 magnetization
augmentation part 203.4452172 magnetization
Broyden mixing:
rms(total) = 0.20110E+01 rms(broyden)= 0.20108E+01
rms(prec ) = 0.22350E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5502
1.8743 0.8430 0.8430 0.3435 0.3435 0.2111 0.2111 0.1350 0.1474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -366791.69603055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4897.16388270
PAW double counting = 149351.29451582 -149085.41619281
entropy T*S EENTRO = 0.18602589
eigenvalues EBANDS = -20992.18504856
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2176.01082366 eV
energy without entropy = -2176.19684955 energy(sigma->0) = -2176.07283229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1809
total energy-change (2. order) : 0.4561245E+00 (-0.5079348E+00)
number of electron 1335.9999863 magnetization
augmentation part 203.6840956 magnetization
Broyden mixing:
rms(total) = 0.16712E+01 rms(broyden)= 0.16710E+01
rms(prec ) = 0.19041E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5845
1.5405 1.5405 1.0196 0.3911 0.3911 0.2465 0.2465 0.1895 0.1357 0.1445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -366808.64282160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4896.04052589
PAW double counting = 149967.66807931 -149708.56848771
entropy T*S EENTRO = 0.07771029
eigenvalues EBANDS = -20966.77172915
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2175.55469911 eV
energy without entropy = -2175.63240941 energy(sigma->0) = -2175.58060255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1818
total energy-change (2. order) : 0.2485797E+00 (-0.4284193E+00)
number of electron 1335.9999859 magnetization
augmentation part 204.6252669 magnetization
Broyden mixing:
rms(total) = 0.15265E+01 rms(broyden)= 0.15263E+01
rms(prec ) = 0.17740E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6113
1.8355 1.8355 0.8341 0.5553 0.3655 0.3655 0.2501 0.2034 0.2034 0.1380
0.1380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -366851.96922110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4895.34403787
PAW double counting = 150788.87599728 -150537.99143822
entropy T*S EENTRO = 0.23187951
eigenvalues EBANDS = -20914.43939861
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2175.30611941 eV
energy without entropy = -2175.53799892 energy(sigma->0) = -2175.38341258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1989
total energy-change (2. order) : 0.6978364E+00 (-0.4037942E+00)
number of electron 1335.9999866 magnetization
augmentation part 205.2767611 magnetization
Broyden mixing:
rms(total) = 0.15363E+01 rms(broyden)= 0.15361E+01
rms(prec ) = 0.18185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6102
1.9141 1.9141 0.8114 0.8114 0.3812 0.3812 0.2491 0.2159 0.2159 0.1345
0.1502 0.1436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -366891.12830148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4896.26825463
PAW double counting = 151965.79974908 -151720.44025121
entropy T*S EENTRO = 0.27225385
eigenvalues EBANDS = -20870.02201178
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2174.60828305 eV
energy without entropy = -2174.88053690 energy(sigma->0) = -2174.69903433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1818
total energy-change (2. order) : 0.1776818E+01 (-0.3119813E+00)
number of electron 1335.9999863 magnetization
augmentation part 205.8516715 magnetization
Broyden mixing:
rms(total) = 0.10448E+01 rms(broyden)= 0.10446E+01
rms(prec ) = 0.12263E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6088
2.0204 2.0204 0.8839 0.8839 0.3875 0.3875 0.2916 0.2206 0.2206 0.1881
0.1461 0.1319 0.1319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -366922.78102162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4897.39614717
PAW double counting = 152764.59230762 -152521.43895811
entropy T*S EENTRO = 0.13122582
eigenvalues EBANDS = -20835.37319003
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2172.83146530 eV
energy without entropy = -2172.96269112 energy(sigma->0) = -2172.87520724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.7697556E+00 (-0.1246027E+00)
number of electron 1335.9999863 magnetization
augmentation part 206.3705255 magnetization
Broyden mixing:
rms(total) = 0.72874E+00 rms(broyden)= 0.72863E+00
rms(prec ) = 0.81139E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6242
2.2324 2.2324 0.9423 0.9423 0.3961 0.3961 0.3474 0.2473 0.2137 0.2137
0.1816 0.1378 0.1378 0.1184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -366956.11215798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4898.22235123
PAW double counting = 153091.94213935 -152849.02089488
entropy T*S EENTRO = 0.12648880
eigenvalues EBANDS = -20801.86166010
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2172.06170973 eV
energy without entropy = -2172.18819853 energy(sigma->0) = -2172.10387266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2007
total energy-change (2. order) : 0.2801200E+00 (-0.6993194E-01)
number of electron 1335.9999862 magnetization
augmentation part 206.7007600 magnetization
Broyden mixing:
rms(total) = 0.57794E+00 rms(broyden)= 0.57789E+00
rms(prec ) = 0.61819E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6181
2.3339 2.3339 0.9771 0.9771 0.4210 0.4210 0.2896 0.2896 0.2282 0.2282
0.2050 0.1693 0.1412 0.1358 0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -367000.22700280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4899.09397033
PAW double counting = 153125.88695775 -152881.84409034
entropy T*S EENTRO = 0.18634271
eigenvalues EBANDS = -20759.51979118
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.78158968 eV
energy without entropy = -2171.96793239 energy(sigma->0) = -2171.84370392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1827
total energy-change (2. order) : 0.8617870E-01 (-0.1824512E-01)
number of electron 1335.9999862 magnetization
augmentation part 206.6793024 magnetization
Broyden mixing:
rms(total) = 0.50570E+00 rms(broyden)= 0.50567E+00
rms(prec ) = 0.54665E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6251
2.3888 2.3888 1.0109 1.0109 0.5279 0.5279 0.3636 0.3636 0.2491 0.2224
0.2224 0.1821 0.1496 0.1374 0.1374 0.1180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -367033.16670133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4899.62699202
PAW double counting = 153134.71130246 -152889.76169100
entropy T*S EENTRO = 0.20985130
eigenvalues EBANDS = -20727.95718829
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.69541098 eV
energy without entropy = -2171.90526228 energy(sigma->0) = -2171.76536142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1845
total energy-change (2. order) : 0.4509329E-01 (-0.1486318E-01)
number of electron 1335.9999863 magnetization
augmentation part 206.5341680 magnetization
Broyden mixing:
rms(total) = 0.46648E+00 rms(broyden)= 0.46645E+00
rms(prec ) = 0.50562E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6385
2.3856 2.3856 1.1725 1.1725 0.6678 0.6678 0.3727 0.3727 0.2951 0.2278
0.2278 0.1961 0.1801 0.1400 0.1362 0.1362 0.1181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -367071.02392963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4900.17595177
PAW double counting = 153161.95661540 -152915.87797390
entropy T*S EENTRO = 0.20125221
eigenvalues EBANDS = -20691.72425741
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.65031770 eV
energy without entropy = -2171.85156991 energy(sigma->0) = -2171.71740177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1935
total energy-change (2. order) : 0.8811696E-01 (-0.1993320E-01)
number of electron 1335.9999863 magnetization
augmentation part 206.3060437 magnetization
Broyden mixing:
rms(total) = 0.36923E+00 rms(broyden)= 0.36920E+00
rms(prec ) = 0.40660E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6388
2.3630 2.3630 1.3007 1.3007 0.7274 0.7274 0.4171 0.3596 0.3596 0.2376
0.2376 0.2021 0.2021 0.1725 0.1421 0.1338 0.1338 0.1178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -367117.11544331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4900.86937038
PAW double counting = 153213.21423827 -152965.71216705
entropy T*S EENTRO = 0.17030764
eigenvalues EBANDS = -20647.63053054
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.56220074 eV
energy without entropy = -2171.73250838 energy(sigma->0) = -2171.61896995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1791
total energy-change (2. order) : 0.5437713E-01 (-0.1175300E-01)
number of electron 1335.9999863 magnetization
augmentation part 206.2018569 magnetization
Broyden mixing:
rms(total) = 0.29577E+00 rms(broyden)= 0.29575E+00
rms(prec ) = 0.33185E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6432
2.4086 2.4086 1.3780 1.3780 0.7983 0.7983 0.5280 0.3592 0.3592 0.2548
0.2548 0.2154 0.2154 0.1764 0.1624 0.1378 0.1378 0.1319 0.1180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -367149.94580421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4901.33440181
PAW double counting = 153215.11846149 -152966.65917877
entropy T*S EENTRO = 0.17022488
eigenvalues EBANDS = -20616.16795266
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.50782361 eV
energy without entropy = -2171.67804848 energy(sigma->0) = -2171.56456523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2061
total energy-change (2. order) : 0.5595946E-01 (-0.4824866E-02)
number of electron 1335.9999864 magnetization
augmentation part 206.1863590 magnetization
Broyden mixing:
rms(total) = 0.23829E+00 rms(broyden)= 0.23828E+00
rms(prec ) = 0.25996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6382
2.4340 2.4340 1.4424 1.4424 0.8342 0.8342 0.5016 0.3533 0.3533 0.3085
0.3085 0.2253 0.2253 0.1928 0.1854 0.1623 0.1410 0.1351 0.1323 0.1179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -367181.51534857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4901.78625198
PAW double counting = 153129.89311731 -152880.38474017
entropy T*S EENTRO = 0.18217756
eigenvalues EBANDS = -20586.05534612
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.45186414 eV
energy without entropy = -2171.63404171 energy(sigma->0) = -2171.51259000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.1854071E-01 (-0.3982012E-02)
number of electron 1335.9999863 magnetization
augmentation part 206.1775768 magnetization
Broyden mixing:
rms(total) = 0.19960E+00 rms(broyden)= 0.19960E+00
rms(prec ) = 0.21763E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6656
2.5067 2.5067 1.5984 1.5984 0.9124 0.9124 0.5874 0.5874 0.3709 0.3709
0.2976 0.2334 0.2334 0.2025 0.2025 0.1756 0.1558 0.1393 0.1363 0.1318
0.1179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -367201.30243216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4902.01631092
PAW double counting = 153079.24467933 -152829.26508773
entropy T*S EENTRO = 0.18657448
eigenvalues EBANDS = -20566.95539212
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.43332343 eV
energy without entropy = -2171.61989791 energy(sigma->0) = -2171.49551492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.8907985E-02 (-0.2084731E-02)
number of electron 1335.9999864 magnetization
augmentation part 206.1615372 magnetization
Broyden mixing:
rms(total) = 0.16142E+00 rms(broyden)= 0.16141E+00
rms(prec ) = 0.17912E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6761
2.6676 2.6676 1.6689 1.6689 0.9969 0.9969 0.6330 0.6330 0.3690 0.3690
0.3016 0.2351 0.2351 0.2034 0.2034 0.1690 0.1690 0.1599 0.1179 0.1407
0.1354 0.1321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -367238.89418425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4902.39883452
PAW double counting = 152935.68354848 -152684.82497925
entropy T*S EENTRO = 0.19668418
eigenvalues EBANDS = -20530.62634298
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.42441545 eV
energy without entropy = -2171.62109963 energy(sigma->0) = -2171.48997684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2034
total energy-change (2. order) : 0.1226754E-01 (-0.2185815E-02)
number of electron 1335.9999863 magnetization
augmentation part 206.1344758 magnetization
Broyden mixing:
rms(total) = 0.84948E-01 rms(broyden)= 0.84938E-01
rms(prec ) = 0.95224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6851
2.7613 2.7613 1.7058 1.7058 1.0300 1.0300 0.6636 0.6636 0.4820 0.3630
0.3630 0.2851 0.2627 0.2248 0.2248 0.1995 0.1809 0.1703 0.1542 0.1179
0.1398 0.1360 0.1319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -367280.94662805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4902.84804906
PAW double counting = 152787.25046384 -152535.41081641
entropy T*S EENTRO = 0.20338532
eigenvalues EBANDS = -20489.99862553
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.41214791 eV
energy without entropy = -2171.61553323 energy(sigma->0) = -2171.47994302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1818
total energy-change (2. order) :-0.5725773E-02 (-0.2690791E-02)
number of electron 1335.9999864 magnetization
augmentation part 206.1252861 magnetization
Broyden mixing:
rms(total) = 0.68007E-01 rms(broyden)= 0.67996E-01
rms(prec ) = 0.76865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7191
3.2760 2.7266 1.7726 1.7726 1.1760 1.1760 0.7974 0.7009 0.7009 0.3659
0.3659 0.2941 0.2537 0.2282 0.2282 0.2034 0.1990 0.1761 0.1179 0.1320
0.1359 0.1400 0.1644 0.1543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -367307.65959445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.14752971
PAW double counting = 152742.86317624 -152490.56302599
entropy T*S EENTRO = 0.21199638
eigenvalues EBANDS = -20464.05997944
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.41787368 eV
energy without entropy = -2171.62987006 energy(sigma->0) = -2171.48853914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2349
total energy-change (2. order) :-0.1119205E-01 (-0.1102496E-02)
number of electron 1335.9999863 magnetization
augmentation part 206.1231366 magnetization
Broyden mixing:
rms(total) = 0.38121E-01 rms(broyden)= 0.38109E-01
rms(prec ) = 0.44434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7150
3.5522 2.6603 1.7896 1.7896 1.2098 1.2098 0.8844 0.6901 0.6901 0.3661
0.3661 0.2958 0.2958 0.2324 0.2324 0.2158 0.2030 0.1179 0.1758 0.1758
0.1319 0.1359 0.1400 0.1641 0.1519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -367343.56060131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.51744337
PAW double counting = 152679.04640712 -152426.21003185
entropy T*S EENTRO = 0.22363459
eigenvalues EBANDS = -20429.08794150
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.42906573 eV
energy without entropy = -2171.65270031 energy(sigma->0) = -2171.50361059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1773
total energy-change (2. order) :-0.5280514E-02 (-0.9223990E-03)
number of electron 1335.9999864 magnetization
augmentation part 206.1165047 magnetization
Broyden mixing:
rms(total) = 0.27994E-01 rms(broyden)= 0.27985E-01
rms(prec ) = 0.33079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7261
3.8710 2.8287 1.7854 1.7854 1.2342 1.2342 0.9619 0.6833 0.6833 0.5066
0.3673 0.3673 0.3008 0.2334 0.2301 0.2301 0.2076 0.1987 0.1771 0.1687
0.1179 0.1537 0.1320 0.1359 0.1400 0.1428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -367353.60759778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.60495279
PAW double counting = 152658.71558721 -152405.77108154
entropy T*S EENTRO = 0.22704921
eigenvalues EBANDS = -20419.24527998
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.43434624 eV
energy without entropy = -2171.66139545 energy(sigma->0) = -2171.51002931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1845
total energy-change (2. order) :-0.8471405E-02 (-0.2372610E-03)
number of electron 1335.9999864 magnetization
augmentation part 206.1157443 magnetization
Broyden mixing:
rms(total) = 0.28366E-01 rms(broyden)= 0.28362E-01
rms(prec ) = 0.32853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7441
4.3319 3.0397 1.7943 1.7943 1.2421 1.2421 1.0332 0.7617 0.6613 0.6613
0.3668 0.3668 0.2995 0.2586 0.2341 0.2341 0.2188 0.2072 0.1895 0.1767
0.1648 0.1179 0.1539 0.1399 0.1359 0.1319 0.1326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -367366.17551855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.68164702
PAW double counting = 152615.18585962 -152362.12496546
entropy T*S EENTRO = 0.23067883
eigenvalues EBANDS = -20406.88254297
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.44281765 eV
energy without entropy = -2171.67349648 energy(sigma->0) = -2171.51971059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1782
total energy-change (2. order) :-0.8578055E-02 (-0.1507156E-03)
number of electron 1335.9999864 magnetization
augmentation part 206.1148018 magnetization
Broyden mixing:
rms(total) = 0.21425E-01 rms(broyden)= 0.21422E-01
rms(prec ) = 0.24795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7504
4.6726 3.0426 1.8032 1.8032 1.2438 1.2438 1.1006 0.7965 0.6556 0.6556
0.4989 0.3665 0.3665 0.2997 0.2413 0.2413 0.2232 0.2232 0.1997 0.1850
0.1756 0.1642 0.1537 0.1179 0.1400 0.1359 0.1320 0.1288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -367378.05829291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.73118571
PAW double counting = 152570.98794009 -152317.86562115
entropy T*S EENTRO = 0.23334004
eigenvalues EBANDS = -20395.12197133
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.45139570 eV
energy without entropy = -2171.68473575 energy(sigma->0) = -2171.52917572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1845
total energy-change (2. order) :-0.5902521E-02 (-0.9681489E-04)
number of electron 1335.9999864 magnetization
augmentation part 206.1143154 magnetization
Broyden mixing:
rms(total) = 0.21871E-01 rms(broyden)= 0.21869E-01
rms(prec ) = 0.24607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7800
5.3237 2.8414 1.8497 1.6728 1.6728 1.2321 1.2321 0.8656 0.8656 0.6555
0.6555 0.3666 0.3666 0.3032 0.2797 0.2446 0.2282 0.2282 0.2080 0.2029
0.1796 0.1754 0.1636 0.1536 0.1179 0.1400 0.1359 0.1320 0.1287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -367386.02958038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.76208812
PAW double counting = 152555.55801736 -152302.43820121
entropy T*S EENTRO = 0.23468559
eigenvalues EBANDS = -20387.18633156
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.45729822 eV
energy without entropy = -2171.69198381 energy(sigma->0) = -2171.53552675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.7155220E-02 (-0.6399317E-04)
number of electron 1335.9999864 magnetization
augmentation part 206.1138365 magnetization
Broyden mixing:
rms(total) = 0.24245E-01 rms(broyden)= 0.24244E-01
rms(prec ) = 0.26432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7729
5.4789 2.7644 2.0365 1.7038 1.7038 1.2289 1.2289 0.8795 0.8795 0.6522
0.6522 0.3666 0.3666 0.3115 0.2837 0.2583 0.2309 0.2309 0.2093 0.2093
0.1871 0.1803 0.1744 0.1179 0.1624 0.1536 0.1400 0.1359 0.1320 0.1287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -367397.23161732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.81266957
PAW double counting = 152547.01938372 -152293.92193686
entropy T*S EENTRO = 0.23559473
eigenvalues EBANDS = -20376.02057114
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.46445344 eV
energy without entropy = -2171.70004817 energy(sigma->0) = -2171.54298502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1575
total energy-change (2. order) :-0.1797201E-02 (-0.2218123E-04)
number of electron 1335.9999864 magnetization
augmentation part 206.1135140 magnetization
Broyden mixing:
rms(total) = 0.21543E-01 rms(broyden)= 0.21543E-01
rms(prec ) = 0.23404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7918
5.6003 2.8263 2.1887 1.8100 1.8100 1.2503 1.2503 0.8870 0.8870 0.7154
0.6890 0.6890 0.3665 0.3665 0.2978 0.2978 0.2329 0.2329 0.2231 0.2231
0.1998 0.1850 0.1179 0.1755 0.1694 0.1635 0.1536 0.1400 0.1359 0.1320
0.1287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -367399.81252555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.81844780
PAW double counting = 152548.05063092 -152294.97817452
entropy T*S EENTRO = 0.23538918
eigenvalues EBANDS = -20373.42204233
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.46625064 eV
energy without entropy = -2171.70163982 energy(sigma->0) = -2171.54471370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1665
total energy-change (2. order) :-0.4787950E-02 (-0.2964552E-04)
number of electron 1335.9999864 magnetization
augmentation part 206.1166084 magnetization
Broyden mixing:
rms(total) = 0.17811E-01 rms(broyden)= 0.17810E-01
rms(prec ) = 0.19818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8277
5.8968 3.4601 2.5792 1.8209 1.8209 1.2705 1.2705 0.9911 0.9911 0.9113
0.6724 0.6724 0.3666 0.3666 0.2998 0.2968 0.2355 0.2355 0.2229 0.2229
0.1996 0.1996 0.1760 0.1760 0.1179 0.1660 0.1571 0.1538 0.1400 0.1359
0.1320 0.1287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -367403.55530484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.79123181
PAW double counting = 152555.82463427 -152302.89364347
entropy T*S EENTRO = 0.23442595
eigenvalues EBANDS = -20369.51440618
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.47103859 eV
energy without entropy = -2171.70546455 energy(sigma->0) = -2171.54918058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1674
total energy-change (2. order) :-0.3603472E-02 (-0.4502000E-04)
number of electron 1335.9999864 magnetization
augmentation part 206.1191620 magnetization
Broyden mixing:
rms(total) = 0.83222E-02 rms(broyden)= 0.83210E-02
rms(prec ) = 0.96690E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8301
6.0233 3.4117 2.7587 1.8618 1.8618 1.2723 1.2723 1.0225 1.0225 0.8164
0.6731 0.6731 0.5975 0.3666 0.3666 0.3069 0.2931 0.2426 0.2297 0.2297
0.2154 0.2029 0.1922 0.1804 0.1749 0.1179 0.1633 0.1535 0.1555 0.1400
0.1359 0.1320 0.1287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -367407.27833838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.75944238
PAW double counting = 152564.62962441 -152311.85026030
entropy T*S EENTRO = 0.23291401
eigenvalues EBANDS = -20365.61004805
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.47464206 eV
energy without entropy = -2171.70755608 energy(sigma->0) = -2171.55228007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1710
total energy-change (2. order) :-0.7679657E-03 (-0.2963620E-04)
number of electron 1335.9999864 magnetization
augmentation part 206.1174174 magnetization
Broyden mixing:
rms(total) = 0.74530E-02 rms(broyden)= 0.74523E-02
rms(prec ) = 0.84119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8221
6.0521 3.3270 2.8331 1.9319 1.9319 1.2758 1.2758 1.0529 1.0529 0.7845
0.7845 0.6672 0.6672 0.3666 0.3666 0.3064 0.2930 0.2459 0.2302 0.2302
0.2116 0.2039 0.1929 0.1929 0.1179 0.1737 0.1737 0.1653 0.1400 0.1359
0.1320 0.1538 0.1538 0.1287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -367408.40255966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.75782118
PAW double counting = 152566.90409659 -152314.13947520
entropy T*S EENTRO = 0.23175727
eigenvalues EBANDS = -20364.46907407
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.47541003 eV
energy without entropy = -2171.70716730 energy(sigma->0) = -2171.55266245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1305
total energy-change (2. order) :-0.4084021E-03 (-0.3366978E-05)
number of electron 1335.9999864 magnetization
augmentation part 206.1157330 magnetization
Broyden mixing:
rms(total) = 0.55666E-02 rms(broyden)= 0.55663E-02
rms(prec ) = 0.62367E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8319
6.0136 3.7680 2.5449 2.0465 2.0465 1.2936 1.2936 1.0706 1.0706 0.8416
0.7391 0.7391 0.6753 0.6753 0.3666 0.3666 0.3046 0.2943 0.2368 0.2297
0.2297 0.2200 0.2027 0.1966 0.1179 0.1320 0.1359 0.1400 0.1774 0.1772
0.1719 0.1629 0.1535 0.1543 0.1287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -367408.97925968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.75799516
PAW double counting = 152567.48170199 -152314.71873605
entropy T*S EENTRO = 0.23096756
eigenvalues EBANDS = -20363.89051127
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.47581843 eV
energy without entropy = -2171.70678599 energy(sigma->0) = -2171.55280762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1413
total energy-change (2. order) :-0.8899683E-03 (-0.4144877E-05)
number of electron 1335.9999864 magnetization
augmentation part 206.1137904 magnetization
Broyden mixing:
rms(total) = 0.38925E-02 rms(broyden)= 0.38922E-02
rms(prec ) = 0.44005E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8676
6.3038 4.4129 2.4383 2.4383 1.9557 1.3505 1.3505 1.1898 1.1898 0.9012
0.8921 0.8921 0.6721 0.6721 0.3666 0.3666 0.3040 0.2926 0.2813 0.2389
0.2298 0.2298 0.2190 0.2023 0.1960 0.1179 0.1320 0.1359 0.1400 0.1287
0.1803 0.1754 0.1686 0.1634 0.1534 0.1534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -367409.73481132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.75274535
PAW double counting = 152568.48615822 -152315.74221240
entropy T*S EENTRO = 0.22995840
eigenvalues EBANDS = -20363.11057051
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.47670840 eV
energy without entropy = -2171.70666680 energy(sigma->0) = -2171.55336120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1431
total energy-change (2. order) :-0.9030753E-03 (-0.6277587E-05)
number of electron 1335.9999864 magnetization
augmentation part 206.1119360 magnetization
Broyden mixing:
rms(total) = 0.23494E-02 rms(broyden)= 0.23490E-02
rms(prec ) = 0.26730E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8880
6.9006 4.6399 2.5585 2.5585 1.8443 1.4096 1.4096 1.2326 1.2326 0.9074
0.9074 0.9097 0.6732 0.6732 0.4855 0.3666 0.3666 0.3052 0.2945 0.2374
0.2290 0.2290 0.2262 0.2116 0.2036 0.1941 0.1179 0.1320 0.1359 0.1400
0.1287 0.1795 0.1754 0.1682 0.1631 0.1535 0.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -367411.16945364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.75126862
PAW double counting = 152568.95733925 -152316.23349168
entropy T*S EENTRO = 0.22892799
eigenvalues EBANDS = -20361.65422587
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.47761147 eV
energy without entropy = -2171.70653947 energy(sigma->0) = -2171.55392081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1359
total energy-change (2. order) :-0.3329135E-03 (-0.2576675E-05)
number of electron 1335.9999864 magnetization
augmentation part 206.1120349 magnetization
Broyden mixing:
rms(total) = 0.17758E-02 rms(broyden)= 0.17755E-02
rms(prec ) = 0.20067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8940
7.3714 4.5858 2.8232 2.3610 1.7548 1.7548 1.2475 1.2475 1.0967 1.0967
1.0036 0.7568 0.7568 0.6761 0.6761 0.3666 0.3666 0.3048 0.2952 0.2757
0.2397 0.2298 0.2298 0.2166 0.2049 0.1943 0.1928 0.1179 0.1400 0.1359
0.1320 0.1287 0.1795 0.1754 0.1674 0.1632 0.1534 0.1535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -367411.96477238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.75173569
PAW double counting = 152570.25521320 -152317.54505806
entropy T*S EENTRO = 0.22856362
eigenvalues EBANDS = -20360.84565031
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.47794439 eV
energy without entropy = -2171.70650801 energy(sigma->0) = -2171.55413226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1089
total energy-change (2. order) :-0.1815414E-03 (-0.7691735E-06)
number of electron 1335.9999864 magnetization
augmentation part 206.1124985 magnetization
Broyden mixing:
rms(total) = 0.10921E-02 rms(broyden)= 0.10919E-02
rms(prec ) = 0.12975E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8843
7.4107 4.6566 2.9014 2.2710 1.8280 1.8280 1.2518 1.2518 1.1142 1.1142
0.9419 0.7384 0.7384 0.6740 0.6740 0.3666 0.3666 0.3534 0.3064 0.2926
0.2602 0.2342 0.2303 0.2303 0.2226 0.1992 0.1992 0.1179 0.1400 0.1359
0.1320 0.1287 0.1848 0.1794 0.1755 0.1678 0.1631 0.1536 0.1535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -367412.41972790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.75283505
PAW double counting = 152572.00636234 -152319.30500301
entropy T*S EENTRO = 0.22844916
eigenvalues EBANDS = -20360.38306543
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.47812593 eV
energy without entropy = -2171.70657509 energy(sigma->0) = -2171.55427565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 999
total energy-change (2. order) :-0.1016219E-03 (-0.3825555E-06)
number of electron 1335.9999864 magnetization
augmentation part 206.1127989 magnetization
Broyden mixing:
rms(total) = 0.10629E-02 rms(broyden)= 0.10628E-02
rms(prec ) = 0.12676E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9038
7.3799 5.0719 2.9191 2.1966 1.9884 1.9884 1.2839 1.2839 1.1734 1.1734
0.8551 0.8551 0.8343 0.8343 0.6695 0.6695 0.3666 0.3666 0.3056 0.2934
0.2861 0.2371 0.2294 0.2294 0.2231 0.2106 0.2041 0.1179 0.1948 0.1400
0.1359 0.1320 0.1287 0.1826 0.1777 0.1757 0.1536 0.1534 0.1672 0.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -367412.48957300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.75197752
PAW double counting = 152573.06310276 -152320.36625377
entropy T*S EENTRO = 0.22840409
eigenvalues EBANDS = -20360.30790901
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.47822755 eV
energy without entropy = -2171.70663164 energy(sigma->0) = -2171.55436225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1161
total energy-change (2. order) :-0.3199945E-03 (-0.1379729E-05)
number of electron 1335.9999864 magnetization
augmentation part 206.1135202 magnetization
Broyden mixing:
rms(total) = 0.16041E-02 rms(broyden)= 0.16041E-02
rms(prec ) = 0.17940E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9129
7.4737 5.2783 2.9304 2.1799 2.1442 2.1442 1.3529 1.3529 1.2311 1.2311
0.8960 0.8960 0.8427 0.8427 0.6697 0.6697 0.3666 0.3666 0.3267 0.3026
0.2978 0.2853 0.2398 0.2297 0.2297 0.2181 0.1179 0.2070 0.2013 0.1960
0.1400 0.1359 0.1320 0.1287 0.1795 0.1795 0.1754 0.1674 0.1632 0.1535
0.1535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -367412.55127628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.74721780
PAW double counting = 152576.75308636 -152324.07115291
entropy T*S EENTRO = 0.22825358
eigenvalues EBANDS = -20360.22669995
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.47854755 eV
energy without entropy = -2171.70680113 energy(sigma->0) = -2171.55463207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1125
total energy-change (2. order) :-0.1113252E-03 (-0.7571654E-06)
number of electron 1335.9999864 magnetization
augmentation part 206.1137036 magnetization
Broyden mixing:
rms(total) = 0.15535E-02 rms(broyden)= 0.15535E-02
rms(prec ) = 0.17216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9330
7.9563 4.9666 3.2187 2.5999 2.1111 2.1111 1.3984 1.3984 1.2511 1.2511
1.0058 1.0058 0.8167 0.8167 0.7669 0.6705 0.6705 0.3666 0.3666 0.3053
0.2945 0.2902 0.2388 0.2297 0.2297 0.2230 0.2180 0.1179 0.1320 0.1359
0.1287 0.1400 0.2026 0.1963 0.1885 0.1536 0.1534 0.1797 0.1631 0.1754
0.1672 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -367412.68242460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.74726589
PAW double counting = 152577.29811169 -152324.61464453
entropy T*S EENTRO = 0.22826410
eigenvalues EBANDS = -20360.09725528
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.47865887 eV
energy without entropy = -2171.70692297 energy(sigma->0) = -2171.55474690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.9279021E-04 (-0.3709026E-06)
number of electron 1335.9999864 magnetization
augmentation part 206.1136316 magnetization
Broyden mixing:
rms(total) = 0.96018E-03 rms(broyden)= 0.96012E-03
rms(prec ) = 0.10840E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9235
8.0217 4.9845 3.3588 2.6941 2.0731 2.0731 1.4128 1.4128 1.2509 1.2509
1.0119 1.0119 0.8148 0.8148 0.7822 0.6709 0.6709 0.3666 0.3666 0.3054
0.2938 0.2905 0.2445 0.2298 0.2298 0.2295 0.2295 0.2166 0.1179 0.1320
0.1287 0.1359 0.1400 0.2021 0.1960 0.1536 0.1534 0.1843 0.1785 0.1755
0.1632 0.1669 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -367412.98524858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.75110570
PAW double counting = 152575.87829282 -152323.17934141
entropy T*S EENTRO = 0.22843817
eigenvalues EBANDS = -20359.81402222
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.47875166 eV
energy without entropy = -2171.70718983 energy(sigma->0) = -2171.55489772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.2608543E-04 (-0.1896564E-06)
number of electron 1335.9999864 magnetization
augmentation part 206.1135945 magnetization
Broyden mixing:
rms(total) = 0.82246E-03 rms(broyden)= 0.82243E-03
rms(prec ) = 0.92854E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9215
8.0310 4.9879 3.4507 2.6358 2.1126 2.1126 1.4554 1.4554 1.2485 1.2485
0.9779 0.9779 0.8329 0.8329 0.7386 0.7386 0.6728 0.6728 0.3666 0.3666
0.3053 0.2951 0.2910 0.2384 0.2297 0.2297 0.2307 0.1179 0.2186 0.1320
0.1287 0.1359 0.1400 0.2009 0.2009 0.1938 0.1822 0.1796 0.1754 0.1536
0.1534 0.1631 0.1681 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -367413.03243926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.75155159
PAW double counting = 152575.76293191 -152323.06164543
entropy T*S EENTRO = 0.22846871
eigenvalues EBANDS = -20359.76966912
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.47877775 eV
energy without entropy = -2171.70724645 energy(sigma->0) = -2171.55493398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1035
total energy-change (2. order) :-0.4377388E-04 (-0.1254903E-06)
number of electron 1335.9999864 magnetization
augmentation part 206.1136395 magnetization
Broyden mixing:
rms(total) = 0.62967E-03 rms(broyden)= 0.62965E-03
rms(prec ) = 0.69555E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8447
8.0307 2.6970 2.5779 2.5779 1.9772 1.5359 1.5359 1.4491 1.1834 1.1834
0.9549 0.9549 0.7738 0.7738 0.5529 0.3737 0.3041 0.2913 0.2913 0.2906
0.2321 0.2321 0.2291 0.1177 0.2126 0.1269 0.1288 0.1328 0.1392 0.2013
0.1960 0.1901 0.1531 0.1534 0.1822 0.1794 0.1756 0.1621 0.1681 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -367413.08905271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.75212734
PAW double counting = 152575.64117506 -152322.93599864
entropy T*S EENTRO = 0.22856247
eigenvalues EBANDS = -20359.71765890
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.47882152 eV
energy without entropy = -2171.70738399 energy(sigma->0) = -2171.55500901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 999
total energy-change (2. order) :-0.9007548E-05 (-0.1585500E-06)
number of electron 1335.9999864 magnetization
augmentation part 206.1136395 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.17255389
Ewald energy TEWEN = 281359.52982714
-Hartree energ DENC = -367413.19544685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4903.75423410
PAW double counting = 152574.44825605 -152321.73491923
entropy T*S EENTRO = 0.22877555
eigenvalues EBANDS = -20359.62175401
atomic energy EATOM = 98046.93964284
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.47883053 eV
energy without entropy = -2171.70760608 energy(sigma->0) = -2171.55508904
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.1008
(the norm of the test charge is 1.0000)
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6 -57.5367 7 -57.5365 8 -57.5364 9 -57.5363 10 -57.5338
11 -57.5362 12 -57.5380 13 -57.5355 14 -57.5374 15 -57.5384
16 -57.5393 17 -57.5375 18 -57.5354 19 -57.5394 20 -57.5389
21 -57.5320 22 -57.5358 23 -57.5436 24 -57.5393 25 -57.5359
26 -57.5336 27 -57.5392 28 -57.5411 29 -57.5483 30 -57.5394
31 -57.5420 32 -57.5396 33 -57.5390 34 -57.5402 35 -57.5399
36 -57.5431 37 -57.5366 38 -57.5407 39 -57.5689 40 -57.5414
41 -57.5407 42 -57.5379 43 -57.5413 44 -57.5480 45 -57.5692
46 -57.5386 47 -57.5332 48 -57.5404 49 -57.5381 50 -57.5400
51 -57.5406 52 -57.5358 53 -57.5398 54 -57.5350 55 -57.5331
56 -57.5395 57 -57.5378 58 -57.5396 59 -57.5395 60 -57.5390
61 -57.5406 62 -57.5390 63 -57.5375 64 -57.5383 65 -57.5479
66 -57.5386 67 -57.5427 68 -57.5422 69 -57.5377 70 -57.5443
71 -57.5417 72 -57.5412 73 -57.5436 74 -57.5377 75 -57.5390
76 -57.5403 77 -57.5381 78 -57.5435 79 -57.5398 80 -57.5439
81 -57.5831 82 -57.5402 83 -57.5709 84 -57.5407 85 -57.5396
86 -57.5695 87 -57.5408 88 -57.5625 89 -57.5783 90 -57.5417
91 -57.5775 92 -57.5421 93 -57.5415 94 -57.6078 95 -57.5423
96 -57.6089 97 -57.6694 98 -57.5393 99 -57.5972 100 -57.5409
101 -57.5390 102 -57.6717 103 -57.5409 104 -57.6444 105 -57.5367
106 -57.5376 107 -57.5374 108 -57.5376 109 -57.5449 110 -57.5401
111 -57.5377 112 -57.5398 113 -57.5392 114 -57.5433 115 -57.5402
116 -57.5390 117 -57.5427 118 -57.5405 119 -57.5414 120 -57.5415
121 -57.5405 122 -57.5469 123 -57.5407 124 -57.5423 125 -57.5703
126 -57.5382 127 -57.5438 128 -57.5414 129 -57.5380 130 -57.5708
131 -57.5408 132 -57.5382 133 -57.5749 134 -57.5414 135 -57.5518
136 -57.5412 137 -57.5409 138 -57.6003 139 -57.5413 140 -57.5569
141 -57.6270 142 -57.5422 143 -57.6121 144 -57.5431 145 -57.5419
146 -57.6524 147 -57.5427 148 -57.5814 149 -57.6519 150 -57.5401
151 -57.6038 152 -57.5416 153 -57.5396 154 -57.6960 155 -57.5418
156 -57.6227 157 -57.5335 158 -57.5335 159 -57.5339 160 -57.5332
161 -57.5360 162 -57.5364 163 -57.5369 164 -57.5369 165 -57.5368
166 -57.5354 167 -57.5371 168 -57.5362 169 -57.5330 170 -57.5380
171 -57.5391 172 -57.5395 173 -57.5386 174 -57.5330 175 -57.5390
176 -57.5420 177 -57.5414 178 -57.5361 179 -57.5395 180 -57.5400
181 -57.5359 182 -57.5391 183 -57.5399 184 -57.5418 185 -57.5373
186 -57.5401 187 -57.5592 188 -57.5403 189 -57.5401 190 -57.5431
191 -57.5398 192 -57.5664 193 -57.5963 194 -57.5411 195 -57.5440
196 -57.5426 197 -57.5403 198 -57.5663 199 -57.5429 200 -57.5604
201 -57.5351 202 -57.5394 203 -57.6228 204 -57.5409 205 -57.5397
206 -57.5568 207 -57.5402 208 -57.5775 209 -81.4687 210 -81.5096
211 -82.0443 212 -81.6185 213 -81.2922 214 -81.5892 215 -81.3074
216 -81.4734 217 -81.8866 218 -81.7758 219 -82.5195 220 -82.5573
221 -81.7824 222 -81.2849 223 -82.5753 224 -82.0280 225 -81.7396
226 -81.5761 227 -81.4922 228 -81.7578 229 -82.0403 230 -82.5512
231 -81.2830 232 -81.7259 233 -82.5722 234 -82.5753 235 -81.7422
236 -82.0128 237 -81.5865 238 -81.2932 239 -81.6270 240 -81.2849
241 -81.5956 242 -82.0333 243 -81.5816 244 -81.5865
E-fermi : -1.8948 XC(G=0): -3.0903 alpha+bet : -2.7301
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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FORCE on cell =-STRESS in cart. coord. units (eV):
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-----------------------------------------------------------------------------------------------
0.237E+00 -.151E+01 0.229E+00 0.546E-11 0.182E-10 0.227E-11 -.126E+00 0.142E+01 -.204E+00 -.429E-01 0.880E-01 0.130E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.81710 10.00544 5.79220 0.002587 -0.022375 -0.005057
1.69318 10.11732 15.90261 0.004741 -0.012801 -0.002728
0.27346 10.11732 15.90188 -0.011002 -0.013635 0.000687
2.39694 10.00608 5.79234 -0.007892 -0.014536 0.001968
0.27182 11.23366 5.94171 -0.008856 0.012770 0.000878
2.39819 8.88610 15.78003 -0.017569 0.007307 -0.003539
3.81803 11.34128 15.73570 -0.001082 -0.003101 0.005788
1.69243 8.77709 5.93355 0.033054 -0.004635 0.004877
3.81781 8.88470 15.78121 0.025488 0.024645 0.002235
1.69201 11.23376 5.94019 0.006143 0.008723 0.002377
0.27294 8.77686 5.93389 -0.029403 0.006509 0.003453
2.39746 11.34257 15.73605 0.002760 0.015856 0.001184
3.81554 12.39445 6.36629 0.028435 -0.019273 -0.007609
1.69392 7.71942 15.37052 0.007013 -0.001838 0.007432
0.27256 12.49941 15.29545 -0.017833 -0.018413 0.001373
2.39809 7.61629 6.36112 -0.017265 0.014116 -0.004069
0.27367 7.71948 15.37067 0.005241 -0.010747 -0.002005
2.39621 12.39584 6.36406 -0.028707 -0.000922 0.004050
3.81824 7.61584 6.36081 0.005675 0.012095 -0.004292
1.69321 12.49938 15.29624 0.006099 -0.010895 -0.000265
0.27161 13.43253 7.04134 0.003606 -0.021179 -0.026165
2.39912 6.68289 14.69642 -0.013851 -0.007689 -0.012956
3.81885 13.52219 14.59836 -0.017190 -0.042619 0.045539
1.69372 6.59250 7.05462 0.008916 -0.011662 0.011551
3.81852 6.68219 14.69673 0.015498 0.003385 0.000516
1.69202 13.43267 7.03985 -0.006176 -0.025416 -0.032907
0.27377 6.59202 7.05466 -0.012867 0.001401 0.002729
2.39823 13.52385 14.60298 0.013943 -0.003258 0.007633
3.81662 14.29046 7.93250 -0.030189 0.007621 -0.015332
1.69434 5.84006 13.79057 0.016605 0.008022 0.009172
0.27210 14.36298 13.69462 0.008447 0.005717 -0.000073
2.39914 5.76776 7.97694 -0.025245 0.005342 0.003414
0.27450 5.84005 13.79082 -0.015574 0.002837 0.000033
2.39635 14.28873 7.93084 -0.003882 0.031063 0.019445
3.81845 5.76788 7.97716 0.027319 -0.002139 0.008271
1.69317 14.36272 13.69514 -0.006865 0.006332 -0.001714
0.27397 14.91614 8.99682 -0.106083 -0.000624 0.020186
2.39925 5.24198 12.70860 -0.007525 -0.004509 -0.002848
3.81695 14.97913 12.61585 0.020503 -0.032283 0.085608
1.69445 5.19532 9.07362 0.006581 0.003360 -0.006334
3.81943 5.24191 12.70885 0.004190 -0.002508 0.000244
1.69120 14.91523 8.99632 0.108340 0.001896 0.017954
0.27428 5.19534 9.07360 -0.009838 0.000758 -0.009004
2.39761 14.96660 12.61555 -0.045787 -0.008415 0.005666
3.81402 15.28153 10.18337 0.146084 0.001927 -0.136109
1.69422 4.92374 11.51333 0.027675 0.000054 0.000315
0.27474 15.27863 11.41980 -0.084114 -0.008525 -0.005177
2.39942 4.90806 10.27657 -0.008147 -0.000798 -0.006073
0.27485 4.92386 11.51337 -0.022647 -0.001205 -0.007749
2.39890 15.26186 10.18373 -0.147593 -0.008207 -0.021669
3.81932 4.90793 10.27664 0.012064 -0.001697 0.007476
1.69087 15.27773 11.41973 0.089278 -0.008529 0.001025
8.06832 10.00418 5.79431 -0.017238 -0.051086 -0.008247
5.94218 10.11284 15.90849 0.021581 0.002273 -0.007067
4.52279 10.11526 15.90482 -0.028258 -0.006583 -0.002056
6.64751 10.00400 5.79227 0.004124 -0.010831 -0.002770
4.52144 11.23231 5.94138 -0.010572 0.026711 0.008219
6.64805 8.88169 15.78635 -0.022342 0.012081 0.000241
8.06792 11.33531 15.74532 -0.008466 -0.005445 0.006729
5.94250 8.77547 5.93191 0.035478 -0.010968 0.009862
8.06816 8.87997 15.78832 0.019965 0.020619 0.004886
5.94201 11.23088 5.94137 0.008605 0.015338 0.005869
4.52280 8.77617 5.93209 -0.028878 0.001916 0.008057
6.64702 11.33762 15.74116 0.008859 -0.005416 0.006213
8.06626 12.39143 6.36885 0.051750 -0.019257 0.005782
5.94353 7.71633 15.37416 0.008239 -0.008206 0.003465
4.52307 12.49493 15.29233 -0.043382 0.026669 -0.022965
6.64815 7.61476 6.36067 -0.010983 0.020745 -0.005847
4.52304 7.71795 15.37262 0.003629 -0.011466 0.000062
6.64665 12.39090 6.36848 -0.048596 0.001377 0.013221
8.06855 7.61420 6.36130 -0.003994 0.015022 -0.007973
5.94249 12.49137 15.29394 0.037099 0.024985 -0.025628
4.51928 13.42859 7.04457 0.011823 -0.008079 -0.015427
6.64907 6.68049 14.69847 -0.021514 -0.001417 -0.008513
8.06681 13.50386 14.59652 0.029475 0.002946 -0.028567
5.94365 6.59187 7.05485 0.001838 -0.016582 0.011997
8.06860 6.67974 14.69861 0.019317 0.003088 -0.003511
5.93897 13.42359 7.04722 -0.028040 -0.028321 -0.060445
4.52345 6.59223 7.05473 -0.004275 -0.006030 0.007663
6.64796 13.51222 14.59580 -0.031014 -0.038666 0.013834
8.05974 14.29016 7.91463 0.032427 0.395465 0.247653
5.94404 5.83912 13.79151 0.021105 0.004156 0.003270
4.52217 14.36279 13.69090 0.010189 0.067104 -0.036524
6.64908 5.76702 7.97743 -0.030704 0.004789 -0.001505
4.52407 5.83962 13.79137 -0.012180 0.000471 -0.002758
6.64082 14.28520 7.92940 -0.036347 0.107694 0.037059
8.06832 5.76608 7.97721 0.027841 -0.002063 0.007682
5.94344 14.35583 13.68859 -0.015471 0.035629 -0.006697
4.52091 14.93278 8.99033 -0.217651 0.022880 0.108934
6.64919 5.24142 12.70912 -0.011739 -0.005907 -0.005236
8.06412 14.94601 12.61910 0.232720 0.458357 -0.497719
5.94427 5.19468 9.07403 0.001760 0.001151 -0.005750
8.06950 5.24106 12.70897 0.000921 -0.002987 0.000063
5.93570 14.94184 8.98062 0.274095 0.097928 0.266431
4.52393 5.19512 9.07389 -0.005572 0.004750 -0.011110
6.64985 14.97577 12.62228 -0.367343 0.287149 -0.402075
8.06892 15.29260 10.16787 0.063845 0.498324 0.140463
5.94401 4.92311 11.51379 0.031593 0.000669 -0.001793
4.51691 15.32703 11.42378 0.366491 0.050917 0.030702
6.64938 4.90674 10.27684 -0.011476 0.004328 -0.002659
4.52453 4.92347 11.51382 -0.016922 -0.000923 -0.012827
6.64492 15.33115 10.16381 -0.054169 -0.169740 0.490576
8.06940 4.90604 10.27662 0.006801 0.001442 0.007382
5.94349 15.38180 11.43205 0.053234 -0.766409 -0.301187
12.31865 10.00484 5.79826 -0.021136 -0.020114 -0.007569
10.19318 10.10993 15.91373 0.032385 0.008124 -0.006534
8.77351 10.11014 15.91472 -0.028460 -0.003317 -0.005883
10.89802 10.00455 5.79840 0.014350 -0.037171 -0.005023
8.77279 11.22999 5.94529 0.011878 0.045034 0.012813
10.89907 8.88006 15.78729 -0.019645 0.008053 0.002633
12.31942 11.33677 15.73678 -0.015349 0.006847 0.004306
10.19284 8.77500 5.93539 0.048420 0.006034 0.005198
12.31923 8.88121 15.78484 0.019171 0.022664 0.003272
10.19367 11.23046 5.94868 -0.009974 0.042480 0.008056
8.77379 8.77479 5.93401 -0.047980 0.007018 0.009312
10.89843 11.33514 15.74217 0.015114 -0.023873 0.011924
12.31899 12.39226 6.37654 0.022528 -0.018857 0.000614
10.19405 7.71423 15.37577 0.018669 -0.008081 0.007202
8.77276 12.48632 15.29781 -0.004846 0.005160 -0.010365
10.89838 7.61420 6.36219 -0.010587 0.012909 -0.005633
8.77343 7.71457 15.37613 0.004254 -0.015215 0.000901
10.89955 12.39210 6.37460 -0.042487 -0.020153 0.010201
12.31870 7.61459 6.36234 -0.000235 0.018339 -0.009685
10.19339 12.48579 15.29557 0.004306 0.022317 -0.020164
8.76911 13.42922 7.04206 0.245776 -0.056999 -0.144061
10.89950 6.67940 14.69867 -0.019697 -0.001983 -0.007824
12.31773 13.50942 14.58935 0.034045 -0.012487 -0.013616
10.19353 6.59005 7.05469 0.013682 -0.011205 0.012692
12.31914 6.67966 14.69827 0.016571 0.004301 -0.002185
10.19681 13.43185 7.04436 -0.257538 -0.071928 -0.152104
8.77346 6.59043 7.05482 -0.006059 -0.006039 0.006681
10.89923 13.50249 14.59136 -0.028405 -0.023832 -0.010403
12.32214 14.29594 7.93221 0.071000 0.060082 -0.018408
10.19433 5.83785 13.79176 0.016988 0.006024 0.005209
8.77089 14.32780 13.67648 0.192913 -0.001088 0.152133
10.89910 5.76493 7.97675 -0.026701 0.005166 0.002854
8.77415 5.83826 13.79182 -0.009730 0.003724 0.001786
10.90337 14.30178 7.91239 -0.056827 0.434716 0.251953
12.31853 5.76528 7.97673 0.025856 0.002215 0.006380
10.19538 14.32718 13.67303 -0.193930 0.008638 0.129334
8.76148 14.97422 8.94969 0.505376 -0.202549 0.591082
10.89932 5.24029 12.70916 -0.004214 -0.004029 -0.005460
12.31516 14.97596 12.61699 0.338411 0.325474 -0.387926
10.19429 5.19226 9.07353 0.004200 0.005135 -0.007854
12.31987 5.24054 12.70899 -0.003750 -0.001573 -0.000990
10.19696 14.99436 8.94152 -0.417089 -0.210621 0.760387
8.77389 5.19282 9.07356 -0.005460 0.004178 -0.006426
10.90082 14.94845 12.61370 -0.224108 0.412781 -0.390429
12.32107 15.35997 10.16217 -0.143846 -0.317907 0.462572
10.19412 4.92169 11.51376 0.030456 0.001777 -0.001439
8.77209 15.33302 11.43437 -0.087331 -0.500663 -0.583940
10.89935 4.90517 10.27661 -0.004930 0.004451 -0.002823
8.77458 4.92214 11.51378 -0.016742 -0.001167 -0.005982
10.88991 15.33744 10.16153 0.123244 0.223022 0.094848
12.31952 4.90562 10.27645 0.008354 0.000544 0.004326
10.19191 15.33766 11.43369 -0.002939 -0.347267 -0.707898
16.56759 10.00606 5.79405 0.006327 -0.026792 -0.001777
14.44381 10.11476 15.90275 0.022412 0.004046 -0.004734
13.02453 10.11267 15.90549 -0.025036 -0.008562 -0.002743
15.14775 10.00546 5.79515 -0.009245 -0.007561 -0.001069
13.02343 11.23144 5.94882 -0.020734 0.028402 0.010665
15.14929 8.88461 15.78032 -0.015328 0.008849 -0.000057
16.56857 11.34218 15.73444 -0.003158 0.024853 0.003583
14.44310 8.77626 5.93420 0.029020 -0.006615 0.010989
16.56890 8.88595 15.77941 0.024330 0.016680 0.000178
14.44320 11.23231 5.94688 0.017193 0.014587 0.008974
13.02373 8.77592 5.93524 -0.036859 -0.009908 0.011385
15.14788 11.34091 15.73303 0.014759 -0.013872 0.007426
16.56708 12.39540 6.36718 0.033869 -0.002339 -0.000796
14.44471 7.71724 15.37225 0.006000 -0.005975 0.005691
13.02357 12.49011 15.28818 -0.037045 0.008026 -0.011686
15.14837 7.61536 6.36113 -0.013296 0.012988 -0.002223
13.02423 7.71586 15.37375 0.003223 -0.011205 -0.000555
15.14803 12.39420 6.37154 -0.038466 -0.005475 -0.001194
16.56845 7.61576 6.36121 0.008023 0.011010 -0.001519
14.44290 12.49382 15.28844 0.028068 0.037211 -0.027575
13.02475 13.42696 7.05354 0.001601 -0.004353 -0.026035
15.14964 6.68157 14.69693 -0.010469 -0.003282 -0.007819
16.56707 13.52382 14.60207 -0.015960 0.004483 -0.001331
14.44397 6.59147 7.05467 0.000016 -0.014198 0.008167
16.56905 6.68253 14.69645 0.017414 -0.003212 -0.007591
14.44402 13.42906 7.04996 0.010655 -0.018586 -0.022257
13.02376 6.59074 7.05491 -0.005115 -0.009601 0.010330
15.14633 13.52200 14.59563 0.021142 -0.051120 0.054583
16.56758 14.28893 7.93292 0.003818 0.023457 0.012502
14.44462 5.83877 13.79120 0.016291 0.007030 0.002237
13.02077 14.35398 13.68134 0.067862 0.003051 0.062721
15.14932 5.76675 7.97673 -0.022560 0.003695 0.003995
13.02459 5.83825 13.79172 -0.013163 -0.000115 -0.005355
15.14717 14.29062 7.93652 0.021256 0.016005 -0.013269
16.56876 5.76740 7.97685 0.020787 -0.002137 0.008218
14.44272 14.36233 13.68795 -0.029721 0.061553 -0.042601
13.02801 14.95264 8.98399 -0.304702 0.150961 0.235301
15.14951 5.24180 12.70846 -0.008042 -0.007395 -0.001591
16.56771 14.96735 12.61511 0.034057 -0.009759 0.014780
14.44449 5.19376 9.07328 0.004103 0.004487 -0.006534
16.56977 5.24197 12.70852 0.001229 -0.000528 0.000308
14.44222 14.93488 8.99320 0.274636 0.033124 0.102375
13.02410 5.19276 9.07336 -0.006902 0.005544 -0.006619
15.14795 14.97937 12.61434 -0.008521 -0.030889 0.075069
16.56667 15.26394 10.18399 0.148495 -0.011535 -0.018183
14.44441 4.92324 11.51319 0.027881 -0.000290 0.001381
13.02170 15.38658 11.43027 -0.053463 -0.724922 -0.364594
15.14965 4.90747 10.27625 -0.007552 0.000083 0.000775
13.02494 4.92243 11.51352 -0.023639 -0.000694 -0.005159
15.15145 15.28398 10.18416 -0.155203 0.002831 -0.148164
16.56964 4.90820 10.27634 0.009343 -0.004387 0.005389
14.44796 15.32776 11.42269 -0.357520 0.057763 0.056120
7.57404 18.66424 9.36962 0.516502 0.150772 0.380197
6.18686 19.25931 11.58187 0.598162 0.203337 -0.128636
6.24579 20.91054 9.67812 -0.000099 -0.194685 -0.157553
5.04673 21.45078 11.79945 -0.212218 -0.021205 0.105179
6.45941 20.54425 13.82294 -0.038551 -0.126279 -0.081964
4.97925 23.23445 9.95159 -0.089975 -0.028091 -0.080032
8.77859 19.73422 7.31071 0.011013 -0.322976 0.058603
10.16895 18.68434 9.32362 -0.395448 0.037024 0.327752
8.91057 19.16327 11.49818 0.099817 0.269958 -0.815252
7.54492 21.89078 7.63277 -0.119133 0.016613 -0.136695
8.87314 20.86756 9.55299 0.095008 -0.448773 0.271454
7.58849 21.43218 11.74284 0.009243 -0.323100 0.005552
9.01518 20.53290 13.65715 0.032551 -0.159829 0.240786
6.26249 24.10482 7.85438 -0.070288 0.042266 -0.106343
7.51414 23.19649 9.82917 0.108339 0.076121 0.037430
6.33328 23.73492 11.99124 -0.077634 0.044635 0.168776
7.73138 22.72523 13.93155 0.057402 0.214398 0.108290
6.25210 25.38027 10.09612 -0.087244 0.145630 0.009368
11.71247 19.27663 11.39922 -0.671433 0.218048 -0.088351
10.09613 21.89784 7.55512 0.057041 -0.037227 -0.162695
11.51561 20.92244 9.49736 -0.050847 -0.207384 -0.051387
10.32619 21.43150 11.65769 -0.160258 -0.332294 -0.023671
11.57835 20.57407 13.67250 0.073184 -0.167251 -0.188097
8.81987 24.10054 7.81000 -0.006728 0.110378 -0.046063
10.24824 23.19992 9.74323 -0.043665 0.061863 0.050648
8.95341 23.77922 11.92098 -0.010552 -0.222801 0.104397
10.29941 22.73473 13.85213 -0.024386 0.158532 0.090286
8.88744 25.43799 10.02647 -0.012853 0.126944 -0.210657
7.71264 25.96727 12.17381 -0.121447 0.209911 0.055709
9.02853 24.94028 14.14395 -0.006345 0.011775 0.135960
12.85591 21.46233 11.53264 0.249514 -0.009012 0.119425
11.38102 24.10775 7.69159 0.032026 0.021650 -0.112042
12.79235 23.25802 9.68742 0.093807 -0.084753 -0.100277
11.57949 23.73200 11.81644 0.045452 0.067698 0.249908
11.52595 25.39127 9.94030 0.060487 0.145125 -0.028379
10.20839 25.97570 12.08778 0.068709 0.120586 0.051358
-----------------------------------------------------------------------------------
total drift: 0.067434 -0.007421 0.037632
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2171.4788305285 eV
energy without entropy= -2171.7076060760 energy(sigma->0) = -2171.55508904
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 3.5 %
volume of typ 2: 2.6 %
total charge
# of ion s p d tot
------------------------------------------
1 0.691 1.504 0.038 2.233
2 0.691 1.504 0.038 2.233
3 0.691 1.504 0.038 2.233
4 0.691 1.504 0.038 2.233
5 0.691 1.504 0.038 2.233
6 0.691 1.504 0.038 2.233
7 0.691 1.504 0.038 2.233
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 1.504 0.038 2.232
13 0.691 1.504 0.038 2.233
14 0.691 1.504 0.038 2.233
15 0.691 1.503 0.038 2.232
16 0.691 1.504 0.038 2.233
17 0.691 1.504 0.038 2.233
18 0.691 1.504 0.038 2.233
19 0.691 1.504 0.038 2.233
20 0.691 1.503 0.038 2.232
21 0.691 1.504 0.038 2.233
22 0.691 1.504 0.038 2.233
23 0.691 1.503 0.038 2.232
24 0.691 1.504 0.038 2.233
25 0.691 1.504 0.038 2.233
26 0.691 1.504 0.038 2.233
27 0.691 1.504 0.038 2.233
28 0.691 1.504 0.038 2.233
29 0.691 1.504 0.038 2.233
30 0.691 1.504 0.038 2.233
31 0.691 1.504 0.038 2.232
32 0.691 1.504 0.038 2.233
33 0.691 1.504 0.038 2.233
34 0.691 1.504 0.038 2.234
35 0.691 1.504 0.038 2.233
36 0.691 1.504 0.038 2.233
37 0.691 1.505 0.038 2.234
38 0.691 1.504 0.038 2.233
39 0.691 1.502 0.038 2.230
40 0.691 1.504 0.038 2.233
41 0.691 1.504 0.038 2.233
42 0.691 1.505 0.038 2.234
43 0.691 1.504 0.038 2.233
44 0.691 1.504 0.038 2.233
45 0.690 1.501 0.038 2.230
46 0.691 1.504 0.038 2.233
47 0.691 1.506 0.038 2.235
48 0.691 1.504 0.038 2.233
49 0.691 1.504 0.038 2.233
50 0.691 1.505 0.038 2.235
51 0.691 1.504 0.038 2.233
52 0.691 1.506 0.038 2.235
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 1.504 0.038 2.232
58 0.691 1.504 0.038 2.233
59 0.691 1.504 0.038 2.233
60 0.691 1.504 0.038 2.233
61 0.691 1.504 0.038 2.233
62 0.691 1.504 0.038 2.233
63 0.691 1.504 0.038 2.233
64 0.691 1.504 0.038 2.232
65 0.691 1.505 0.038 2.234
66 0.691 1.504 0.038 2.233
67 0.691 1.503 0.038 2.232
68 0.691 1.503 0.038 2.232
69 0.691 1.504 0.038 2.233
70 0.691 1.504 0.038 2.233
71 0.691 1.504 0.038 2.233
72 0.691 1.504 0.038 2.233
73 0.691 1.505 0.038 2.234
74 0.691 1.504 0.038 2.233
75 0.691 1.506 0.038 2.235
76 0.691 1.504 0.038 2.233
77 0.691 1.504 0.038 2.233
78 0.691 1.506 0.038 2.236
79 0.691 1.503 0.038 2.232
80 0.691 1.504 0.038 2.233
81 0.691 1.507 0.038 2.237
82 0.691 1.504 0.038 2.233
83 0.691 1.501 0.038 2.230
84 0.691 1.504 0.038 2.233
85 0.691 1.504 0.038 2.233
86 0.691 1.506 0.038 2.235
87 0.691 1.504 0.038 2.233
88 0.691 1.503 0.038 2.232
89 0.691 1.502 0.038 2.231
90 0.691 1.503 0.038 2.232
91 0.692 1.505 0.038 2.235
92 0.691 1.503 0.038 2.232
93 0.691 1.504 0.038 2.233
94 0.690 1.500 0.038 2.228
95 0.691 1.503 0.038 2.232
96 0.690 1.496 0.038 2.224
97 0.688 1.478 0.036 2.202
98 0.691 1.504 0.038 2.233
99 0.690 1.496 0.038 2.224
100 0.691 1.503 0.038 2.232
101 0.691 1.504 0.038 2.233
102 0.688 1.481 0.037 2.205
103 0.691 1.504 0.038 2.233
104 0.685 1.476 0.036 2.197
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 2.233
109 0.691 1.504 0.038 2.233
110 0.691 1.504 0.038 2.233
111 0.691 1.504 0.038 2.233
112 0.691 1.504 0.038 2.233
113 0.691 1.504 0.038 2.233
114 0.691 1.504 0.038 2.233
115 0.691 1.504 0.038 2.233
116 0.691 1.504 0.038 2.233
117 0.691 1.504 0.038 2.233
118 0.691 1.503 0.038 2.232
119 0.691 1.505 0.038 2.234
120 0.691 1.504 0.038 2.233
121 0.691 1.504 0.038 2.233
122 0.691 1.504 0.038 2.233
123 0.691 1.504 0.038 2.233
124 0.691 1.504 0.038 2.234
125 0.691 1.504 0.038 2.233
126 0.691 1.504 0.038 2.233
127 0.691 1.504 0.038 2.233
128 0.691 1.504 0.038 2.233
129 0.691 1.504 0.038 2.233
130 0.690 1.504 0.038 2.232
131 0.691 1.504 0.038 2.233
132 0.691 1.506 0.038 2.236
133 0.691 1.504 0.038 2.233
134 0.691 1.503 0.038 2.232
135 0.692 1.507 0.038 2.237
136 0.691 1.503 0.038 2.232
137 0.691 1.503 0.038 2.232
138 0.691 1.504 0.038 2.234
139 0.691 1.503 0.038 2.232
140 0.692 1.507 0.038 2.236
141 0.688 1.487 0.037 2.211
142 0.691 1.503 0.038 2.232
143 0.690 1.498 0.038 2.226
144 0.691 1.503 0.038 2.232
145 0.691 1.503 0.038 2.232
146 0.687 1.482 0.036 2.205
147 0.691 1.503 0.038 2.232
148 0.692 1.506 0.038 2.236
149 0.687 1.478 0.036 2.201
150 0.691 1.503 0.038 2.232
151 0.688 1.484 0.037 2.208
152 0.691 1.503 0.038 2.232
153 0.691 1.504 0.038 2.233
154 0.686 1.470 0.036 2.192
155 0.691 1.503 0.038 2.232
156 0.688 1.484 0.037 2.209
157 0.691 1.504 0.038 2.233
158 0.691 1.504 0.038 2.233
159 0.691 1.504 0.038 2.234
160 0.691 1.504 0.038 2.233
161 0.691 1.505 0.038 2.234
162 0.691 1.504 0.038 2.233
163 0.691 1.503 0.038 2.232
164 0.691 1.504 0.038 2.233
165 0.691 1.504 0.038 2.233
166 0.691 1.504 0.038 2.233
167 0.691 1.504 0.038 2.233
168 0.691 1.504 0.038 2.233
169 0.691 1.504 0.038 2.233
170 0.691 1.504 0.038 2.233
171 0.691 1.504 0.038 2.233
172 0.691 1.504 0.038 2.233
173 0.691 1.504 0.038 2.233
174 0.691 1.504 0.038 2.233
175 0.691 1.504 0.038 2.233
176 0.691 1.504 0.038 2.233
177 0.691 1.506 0.038 2.235
178 0.691 1.504 0.038 2.233
179 0.691 1.503 0.038 2.232
180 0.691 1.504 0.038 2.233
181 0.691 1.504 0.038 2.233
182 0.691 1.505 0.038 2.234
183 0.691 1.504 0.038 2.233
184 0.690 1.503 0.038 2.232
185 0.691 1.504 0.038 2.234
186 0.691 1.504 0.038 2.233
187 0.691 1.504 0.038 2.232
188 0.691 1.504 0.038 2.233
189 0.691 1.504 0.038 2.233
190 0.691 1.504 0.038 2.233
191 0.691 1.504 0.038 2.233
192 0.691 1.501 0.038 2.230
193 0.690 1.499 0.038 2.227
194 0.691 1.504 0.038 2.233
195 0.691 1.504 0.038 2.233
196 0.691 1.503 0.038 2.232
197 0.691 1.504 0.038 2.233
198 0.691 1.503 0.038 2.232
199 0.691 1.503 0.038 2.232
200 0.691 1.502 0.038 2.231
201 0.691 1.505 0.038 2.235
202 0.691 1.504 0.038 2.233
203 0.685 1.479 0.036 2.200
204 0.691 1.504 0.038 2.233
205 0.691 1.504 0.038 2.233
206 0.691 1.502 0.038 2.231
207 0.691 1.504 0.038 2.233
208 0.690 1.497 0.038 2.225
209 0.229 5.942 5.516 11.687
210 0.233 5.944 5.524 11.701
211 0.255 6.024 5.422 11.700
212 0.245 5.959 5.518 11.722
213 0.235 5.915 5.569 11.719
214 0.244 5.956 5.521 11.721
215 0.238 5.915 5.567 11.719
216 0.230 5.943 5.515 11.687
217 0.239 6.001 5.417 11.657
218 0.256 6.000 5.473 11.729
219 0.272 6.110 5.395 11.776
220 0.273 6.112 5.396 11.781
221 0.256 5.999 5.471 11.726
222 0.237 5.915 5.572 11.724
223 0.275 6.116 5.401 11.792
224 0.256 6.026 5.426 11.707
225 0.254 5.996 5.474 11.724
226 0.243 5.955 5.525 11.723
227 0.232 5.942 5.525 11.699
228 0.254 5.997 5.475 11.726
229 0.255 6.024 5.421 11.700
230 0.272 6.110 5.395 11.777
231 0.235 5.913 5.569 11.717
232 0.252 5.995 5.476 11.723
233 0.274 6.115 5.400 11.790
234 0.274 6.115 5.400 11.790
235 0.254 5.998 5.473 11.725
236 0.254 6.025 5.427 11.706
237 0.245 5.956 5.526 11.727
238 0.237 5.915 5.571 11.723
239 0.246 5.959 5.518 11.723
240 0.237 5.915 5.571 11.723
241 0.244 5.956 5.522 11.722
242 0.256 6.026 5.426 11.708
243 0.244 5.956 5.524 11.723
244 0.244 5.956 5.524 11.724
--------------------------------------------------
tot 152.64 528.23 205.35 886.23
total amount of memory used by VASP MPI-rank0 1334741. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 32890. 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): 4329.204
User time (sec): 3755.300
System time (sec): 573.904
Elapsed time (sec): 4327.276
Maximum memory used (kb): 2184288.
Average memory used (kb): N/A
Minor page faults: 1127853
Major page faults: 0
Voluntary context switches: 52493