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 2023.09.07 10:34:02
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-04
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 180
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 1.22 0.73 1.18 0.77 0.32
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE Ge_d 03Jul2007
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Al 04Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Ge_d 03Jul2007
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= 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
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 = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Al 04Jan2001
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 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 H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 16.25
optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry
Optimized for a Real-space Cutoff 1.55 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 9 10.239 8.936 0.12E-03 0.40E-03 0.20E-06
2 9 10.239 8.183 0.16E-03 0.51E-03 0.28E-06
0 10 10.239 62.777 0.65E-04 0.49E-04 0.95E-07
0 10 10.239 50.556 0.62E-04 0.48E-04 0.93E-07
1 9 10.239 38.422 0.96E-04 0.27E-04 0.11E-06
1 9 10.239 22.623 0.91E-04 0.26E-04 0.10E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 176.870 0.49E-04 0.18E-03 0.39E-07
0 7 10.119 105.762 0.46E-04 0.18E-03 0.38E-07
1 7 10.119 55.370 0.30E-03 0.37E-03 0.12E-06
1 7 10.119 20.208 0.27E-03 0.35E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE Ge_d 03Jul2007 :
energy of atom 2 EATOM=-2596.2402
kinetic energy error for atom= 0.0173 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Al 04Jan2001 :
energy of atom 4 EATOM= -53.5387
kinetic energy error for atom= 0.0005 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 5 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 6 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.353 0.013 0.329- 113 1.82 40 2.38 4 2.38 110 2.65
2 0.040 0.951 0.329- 4 2.38 24 2.38 113 2.46
3 0.915 0.826 0.246- 7 2.36 24 2.36 31 2.38 63 2.38
4 0.197 0.982 0.287- 113 0.61 29 2.36 12 2.36 2 2.38 1 2.38
5 0.665 0.576 0.246- 10 2.36 25 2.36 8 2.38 64 2.38
6 0.978 0.638 0.246- 7 2.36 18 2.36 8 2.38 50 2.38
7 0.947 0.732 0.287- 3 2.36 6 2.36 30 2.38 32 2.38
8 0.822 0.607 0.204- 5 2.38 6 2.38
9 0.728 0.388 0.246- 10 2.36 58 2.36 56 2.38 37 2.38
10 0.697 0.482 0.287- 5 2.36 9 2.36 33 2.38 34 2.38
11 0.290 0.201 0.329- 83 1.54 38 2.38 28 2.38
12 0.165 0.076 0.246- 4 2.36 28 2.36 23 2.38 14 2.38 113 2.65
13 0.478 0.138 0.246- 38 2.36 40 2.36 14 2.38 61 2.38
14 0.322 0.107 0.204- 12 2.38 13 2.38
15 0.853 0.013 0.246- 24 2.36 62 2.36 42 2.38 23 2.38
16 0.384 0.920 0.204- 29 2.38 39 2.38
17 0.603 0.763 0.246- 25 2.36 46 2.36 48 2.38 63 2.38
18 0.009 0.545 0.287- 6 2.36 51 2.36 49 2.38 33 2.38
19 0.322 0.607 0.287- 44 2.36 52 2.36 49 2.38 47 2.38
20 0.103 0.263 0.246- 21 2.36 28 2.36 27 2.38 22 2.38
21 0.072 0.357 0.287- 20 2.36 51 2.36 53 2.38 55 2.38
22 0.947 0.232 0.204- 20 2.38 57 2.38
23 0.009 0.045 0.204- 12 2.38 15 2.38
24 0.884 0.920 0.287- 3 2.36 15 2.36 2 2.38 41 2.38
25 0.634 0.670 0.287- 5 2.36 17 2.36 32 2.38 47 2.38
26 0.384 0.420 0.287- 157 1.45 52 2.36 35 2.36 53 2.38 34 2.38
27 0.259 0.295 0.204- 20 2.38 35 2.38
28 0.134 0.170 0.287- 12 2.36 20 2.36 11 2.38 59 2.38
29 0.228 0.888 0.246- 4 2.36 45 2.36 31 2.38 16 2.38 113 2.76
30 0.103 0.763 0.329- 7 2.38 45 2.38
31 0.072 0.857 0.204- 3 2.38 29 2.38
32 0.790 0.701 0.329- 7 2.38 25 2.38
33 0.853 0.513 0.329- 10 2.38 18 2.38 103 2.53
34 0.540 0.451 0.329- 10 2.38 26 2.38
35 0.415 0.326 0.246- 26 2.36 38 2.36 37 2.38 27 2.38
36 0.603 0.263 0.329- 38 2.38 58 2.38
37 0.572 0.357 0.204- 9 2.38 35 2.38
38 0.447 0.232 0.287- 83 1.08 35 2.36 13 2.36 36 2.38 11 2.38
39 0.540 0.951 0.246- 40 2.36 46 2.36 42 2.38 16 2.38
40 0.509 0.045 0.287- 13 2.36 39 2.36 1 2.38 60 2.38
41 0.728 0.888 0.329- 24 2.38 46 2.38
42 0.697 0.982 0.204- 73 2.25 39 2.38 15 2.38
43 0.415 0.826 0.329- 89 1.71 46 2.38 45 2.38
44 0.290 0.701 0.246- 19 2.36 45 2.36 48 2.38 50 2.38
45 0.259 0.795 0.287- 89 2.17 44 2.36 29 2.36 30 2.38 43 2.38
46 0.572 0.857 0.287- 17 2.36 39 2.36 41 2.38 43 2.38
47 0.478 0.638 0.329- 77 2.17 25 2.38 19 2.38
48 0.447 0.732 0.204- 17 2.38 44 2.38
49 0.165 0.576 0.329- 71 1.71 92 1.85 18 2.38 19 2.38
50 0.134 0.670 0.204- 6 2.38 44 2.38
51 0.040 0.451 0.246- 18 2.36 21 2.36 54 2.38 56 2.38
52 0.353 0.513 0.246- 19 2.36 26 2.36 54 2.38 64 2.38
53 0.228 0.388 0.329- 21 2.38 26 2.38
54 0.197 0.482 0.204- 51 2.38 52 2.38
55 0.915 0.326 0.329- 21 2.38 58 2.38
56 0.884 0.420 0.204- 79 1.37 51 2.38 9 2.38
57 0.790 0.201 0.246- 58 2.36 62 2.36 61 2.38 22 2.38
58 0.759 0.295 0.287- 9 2.36 57 2.36 55 2.38 36 2.38
59 0.978 0.138 0.329- 28 2.38 62 2.38
60 0.665 0.076 0.329- 82 1.94 112 2.08 40 2.38 62 2.38
61 0.634 0.170 0.204- 13 2.38 57 2.38
62 0.822 0.107 0.287- 15 2.36 57 2.36 59 2.38 60 2.38
63 0.759 0.795 0.204- 3 2.38 17 2.38
64 0.509 0.545 0.204- 5 2.38 52 2.38
65 0.922 0.863 0.518- 223 1.14 105 1.64 107 1.79
66 0.023 0.018 0.497- 125 1.75 122 1.77 105 2.05
67 0.870 0.014 0.496- 174 1.01 105 2.13 109 2.19
68 0.878 0.224 0.403- 85 1.60
69 0.167 0.171 0.473- 120 0.80
70 0.402 0.235 0.176-
71 0.166 0.565 0.381- 49 1.71
72 0.766 0.328 0.414- 123 1.08
73 0.564 0.937 0.161- 42 2.25
74 0.159 0.741 0.693-
75 0.446 0.664 0.487- 117 1.24
76 0.987 0.963 0.419-
77 0.387 0.646 0.385- 47 2.17
78 0.769 0.057 0.450- 109 1.44 108 1.95 102 2.04
79 0.879 0.358 0.184- 56 1.37
80 0.460 0.966 0.401- 119 2.26
81 0.522 0.107 0.415- 110 1.40 108 1.95
82 0.667 0.021 0.379- 112 0.51 60 1.94
83 0.407 0.233 0.317- 38 1.08 11 1.54
84 0.623 0.321 0.535-
85 0.750 0.199 0.408- 68 1.60 123 2.08
86 0.865 0.600 0.650-
87 0.052 0.565 0.828-
88 0.337 0.169 0.637-
89 0.354 0.741 0.329- 43 1.71 45 2.17
90 0.702 0.326 0.135- 126 1.77
91 0.545 0.445 0.442-
92 0.226 0.656 0.356- 49 1.85
93 0.441 0.710 0.432- 96 1.68 117 1.95
94 0.173 0.831 0.414-
95 0.235 0.904 0.467- 119 1.92 118 2.00
96 0.360 0.770 0.439- 93 1.68 115 2.07
97 0.205 0.038 0.378- 99 1.72
98 0.371 0.305 0.451-
99 0.298 0.034 0.417- 97 1.72
100 0.765 0.302 0.630-
101 0.696 0.148 0.034-
102 0.914 0.120 0.456- 174 1.70 78 2.04 109 2.30
103 0.933 0.554 0.398- 135 2.12 33 2.53
104 0.762 0.810 0.591- 169 0.98 132 1.52
105 0.938 0.943 0.534- 65 1.64 66 2.05 67 2.13 125 2.14 130 2.20 149 2.20
106 0.569 0.867 0.465- 115 2.76
107 0.903 0.770 0.519- 65 1.79
108 0.612 0.054 0.447- 186 1.38 81 1.95 78 1.95 109 2.26 112 2.42
109 0.753 0.086 0.490- 133 0.80 174 1.36 78 1.44 173 1.70 155 1.75 67 2.19 108 2.26 102 2.30
110 0.474 0.105 0.377- 81 1.40 1 2.65
111 0.318 0.129 0.110-
112 0.705 0.032 0.384- 82 0.51 60 2.08 108 2.42
113 0.223 0.992 0.303- 4 0.61 1 1.82 2 2.46 12 2.65 29 2.76
114 0.362 0.340 0.605-
115 0.358 0.829 0.491- 118 0.74 96 2.07 119 2.62 106 2.76
116 0.322 0.739 0.572- 204 1.33 143 1.81
117 0.405 0.622 0.461- 75 1.24 124 1.62 93 1.95
118 0.305 0.837 0.499- 115 0.74 95 2.00 119 2.65
119 0.378 0.956 0.463- 198 0.75 95 1.92 80 2.26 115 2.62 118 2.65
120 0.190 0.152 0.454- 69 0.80
121 0.169 0.442 0.448-
122 0.065 0.093 0.526- 156 1.59 66 1.77 144 2.16
123 0.778 0.294 0.439- 72 1.08 85 2.08 145 2.19
124 0.342 0.546 0.473- 117 1.62
125 0.085 0.943 0.500- 206 1.48 223 1.57 66 1.75 105 2.14
126 0.806 0.288 0.112- 90 1.77
127 0.922 0.171 0.540- 216 0.91
128 0.924 0.448 0.441-
129 0.505 0.841 0.705- 171 0.95 139 1.73 140 1.79
130 0.850 0.974 0.588- 177 0.89 105 2.20
131 0.400 0.125 0.508- 166 0.76 137 0.79
132 0.654 0.835 0.583- 104 1.52
133 0.771 0.078 0.513- 109 0.80 172 1.12 173 1.13 155 1.30 134 1.83
134 0.787 0.046 0.565- 164 1.00 182 1.02 172 1.20 133 1.83
135 0.794 0.479 0.411- 183 0.51 103 2.12
136 0.409 0.117 0.598-
137 0.438 0.118 0.526- 131 0.79
138 0.848 0.849 0.897-
139 0.378 0.826 0.727- 129 1.73
140 0.599 0.780 0.702- 129 1.79
141 0.564 0.771 0.543- 197 1.26
142 0.284 0.921 0.591- 200 0.99 201 1.12 191 1.29
143 0.349 0.834 0.574- 116 1.81
144 0.222 0.061 0.522- 122 2.16
145 0.798 0.266 0.503- 123 2.19
146 0.937 0.063 0.622- 175 0.81 213 0.95
147 0.985 0.272 0.512-
148 0.132 0.579 0.547-
149 0.070 0.912 0.571- 222 1.04 105 2.20
150 0.183 0.386 0.022-
151 0.048 0.028 0.896-
152 0.334 0.615 0.018-
153 0.163 0.423 0.579-
154 0.768 0.189 0.604-
155 0.774 0.132 0.536- 133 1.30 109 1.75
156 0.939 0.062 0.526- 122 1.59
157 0.357 0.485 0.302- 26 1.45
158 0.005 0.515 0.544-
159 0.053 0.422 0.540-
160 0.482 0.936 0.913-
161 0.053 0.706 0.618-
162 0.354 0.749 0.712-
163 0.958 0.991 0.605-
164 0.788 0.037 0.595- 134 1.00
165 0.796 0.910 0.602-
166 0.351 0.107 0.497- 131 0.76
167 0.399 0.531 0.815-
168 0.340 0.323 0.349-
169 0.711 0.768 0.596- 104 0.98
170 0.776 0.979 0.552- 177 0.63
171 0.478 0.873 0.687- 129 0.95
172 0.809 0.096 0.543- 133 1.12 134 1.20
173 0.715 0.047 0.536- 133 1.13 109 1.70
174 0.840 0.054 0.482- 67 1.01 109 1.36 102 1.70
175 0.889 0.030 0.625- 212 0.75 146 0.81
176 0.704 0.044 0.595-
177 0.810 0.982 0.566- 170 0.63 130 0.89
178 0.775 0.456 0.455-
179 0.803 0.382 0.973-
180 0.756 0.712 0.640-
181 0.825 0.567 0.538-
182 0.752 0.090 0.567- 134 1.02
183 0.804 0.456 0.416- 135 0.51
184 0.557 0.158 0.479-
185 0.609 0.864 0.011-
186 0.659 0.119 0.433- 108 1.38
187 0.756 0.877 0.921-
188 0.089 0.829 0.541-
189 0.739 0.652 0.115-
190 0.165 0.015 0.591-
191 0.205 0.900 0.566- 203 0.64 142 1.29
192 0.911 0.408 0.863-
193 0.555 0.354 0.633-
194 0.546 0.248 0.827-
195 0.219 0.595 0.949-
196 0.627 0.721 0.438-
197 0.502 0.789 0.570- 141 1.26
198 0.320 0.958 0.459- 119 0.75
199 0.340 0.915 0.640-
200 0.274 0.970 0.592- 142 0.99
201 0.213 0.912 0.612- 142 1.12
202 0.550 0.880 0.654-
203 0.219 0.870 0.570- 191 0.64
204 0.271 0.682 0.590- 116 1.33
205 0.278 0.123 0.564-
206 0.116 0.998 0.532- 125 1.48
207 0.343 0.008 0.521-
208 0.270 0.084 0.610-
209 0.682 0.398 0.531-
210 0.555 0.023 0.375-
211 0.864 0.129 0.649-
212 0.837 0.004 0.624- 175 0.75
213 0.997 0.052 0.637- 146 0.95
214 0.258 0.250 0.456-
215 0.026 0.438 0.573-
216 0.874 0.196 0.552- 127 0.91
217 0.030 0.615 0.613-
218 0.991 0.600 0.466-
219 0.079 0.570 0.629-
220 0.054 0.965 0.605-
221 0.009 0.851 0.581-
222 0.141 0.897 0.581- 149 1.04
223 0.986 0.884 0.494- 65 1.14 125 1.57
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple monoclinic cell.
ALAT = 12.4714000000
B/A-ratio = 2.6241640874
C/A-ratio = 1.5611639435
COS(beta) = -0.1565930564
Lattice vectors:
A1 = ( 12.4714000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, -32.7270000000)
A3 = ( -3.0488511500, 19.2297039200, 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 monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 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 monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 7848.6326
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
position of ions in fractional coordinates (direct lattice)
0.352822940 0.013421420 0.329254510
0.040322940 0.950921420 0.329254510
0.915322940 0.825921420 0.245707590
0.196572940 0.982171420 0.287481050
0.665322940 0.575921420 0.245707590
0.977822940 0.638421420 0.245707590
0.946572940 0.732171420 0.287481050
0.821572940 0.607171420 0.203934130
0.727822940 0.388421420 0.245707590
0.696572940 0.482171420 0.287481050
0.290322940 0.200921420 0.329254510
0.165322940 0.075921420 0.245707590
0.477822940 0.138421420 0.245707590
0.321572940 0.107171420 0.203934130
0.852822940 0.013421420 0.245707590
0.384072940 0.919671420 0.203934130
0.602822940 0.763421420 0.245707590
0.009072940 0.544671420 0.287481050
0.321572940 0.607171420 0.287481050
0.102822940 0.263421420 0.245707590
0.071572940 0.357171420 0.287481050
0.946572940 0.232171420 0.203934130
0.009072940 0.044671420 0.203934130
0.884072940 0.919671420 0.287481050
0.634072940 0.669671420 0.287481050
0.384072940 0.419671420 0.287481050
0.259072940 0.294671420 0.203934130
0.134072940 0.169671420 0.287481050
0.227822940 0.888421420 0.245707590
0.102822940 0.763421420 0.329254510
0.071572940 0.857171420 0.203934130
0.790322940 0.700921420 0.329254510
0.852822940 0.513421420 0.329254510
0.540322940 0.450921420 0.329254510
0.415322940 0.325921420 0.245707590
0.602822940 0.263421420 0.329254510
0.571572940 0.357171420 0.203934130
0.446572940 0.232171420 0.287481050
0.540322940 0.950921420 0.245707590
0.509072940 0.044671420 0.287481050
0.727822940 0.888421420 0.329254510
0.696572940 0.982171420 0.203934130
0.415322940 0.825921420 0.329254510
0.290322940 0.700921420 0.245707590
0.259072940 0.794671420 0.287481050
0.571572940 0.857171420 0.287481050
0.477822940 0.638421420 0.329254510
0.446572940 0.732171420 0.203934130
0.165322940 0.575921420 0.329254510
0.134072940 0.669671420 0.203934130
0.040322940 0.450921420 0.245707590
0.352822940 0.513421420 0.245707590
0.227822940 0.388421420 0.329254510
0.196572940 0.482171420 0.203934130
0.915322940 0.325921420 0.329254510
0.884072940 0.419671420 0.203934130
0.790322940 0.200921420 0.245707590
0.759072940 0.294671420 0.287481050
0.977822940 0.138421420 0.329254510
0.665322940 0.075921420 0.329254510
0.634072940 0.169671420 0.203934130
0.821572940 0.107171420 0.287481050
0.759072940 0.794671420 0.203934130
0.509072940 0.544671420 0.203934130
0.922307860 0.862546870 0.518273720
0.022899850 0.017546610 0.496825110
0.870432870 0.014310290 0.495794230
0.877874840 0.223824150 0.403327800
0.167261020 0.171467770 0.472668130
0.402395070 0.234966600 0.175802630
0.166134310 0.564650900 0.381079700
0.766258910 0.327718460 0.413625630
0.564188280 0.936682150 0.160638370
0.159409800 0.741084870 0.693041210
0.446013580 0.664264980 0.487159650
0.986983870 0.962888360 0.419261680
0.387122560 0.645728070 0.385232880
0.769142800 0.056613120 0.450455260
0.879387870 0.357536620 0.183991920
0.459961320 0.965766530 0.400893390
0.521550500 0.106860700 0.415406280
0.667266570 0.021442450 0.378913460
0.406554410 0.232790090 0.316644050
0.623250750 0.321449790 0.535303200
0.750204230 0.199079430 0.408018840
0.865473650 0.599719660 0.650187320
0.051887810 0.565395520 0.827564300
0.337094370 0.168710070 0.636726330
0.353691050 0.740868540 0.329072600
0.702011760 0.326127770 0.135026740
0.544954870 0.444912250 0.442355340
0.226150260 0.656262160 0.355910820
0.441424500 0.710055510 0.431678530
0.172766040 0.830712400 0.414015810
0.234595550 0.904278170 0.466967230
0.360272710 0.770349240 0.438770860
0.205332980 0.037814420 0.378117320
0.370620140 0.305185600 0.451006340
0.298202500 0.033502420 0.416669970
0.765124140 0.302148370 0.629542520
0.695832700 0.148180580 0.033703280
0.914424130 0.120134350 0.456439090
0.932827210 0.553674420 0.397802790
0.762496390 0.810310270 0.590895550
0.937722000 0.943297630 0.533932000
0.568870650 0.866799100 0.465257640
0.903192690 0.769578960 0.518790740
0.612252340 0.053561130 0.447012600
0.752941520 0.086073470 0.490048610
0.474189570 0.105034390 0.376516150
0.317686190 0.129427180 0.109933180
0.704526500 0.032433560 0.384408840
0.223324820 0.992253550 0.302606600
0.361586170 0.340092930 0.604509480
0.357504110 0.829183240 0.491377280
0.322407410 0.739424640 0.572198130
0.405168870 0.622059060 0.460787790
0.304910730 0.836828680 0.499456410
0.378296470 0.955984600 0.462627190
0.190132740 0.152298070 0.453533120
0.168839780 0.441608600 0.447633350
0.064789880 0.093157990 0.526458750
0.777916750 0.293623830 0.438834490
0.341673450 0.546068440 0.473287200
0.084861230 0.943395290 0.500467100
0.806367000 0.288168430 0.111643110
0.922256630 0.171205140 0.539584720
0.924392500 0.448471380 0.441448560
0.505071650 0.840717960 0.704785880
0.849779990 0.973621440 0.587670180
0.399738240 0.125464970 0.508069350
0.654292180 0.834699740 0.582936960
0.771307010 0.077639340 0.512615090
0.787470730 0.046415790 0.564801070
0.794154470 0.479241640 0.410629290
0.408642600 0.116833760 0.598227830
0.437787110 0.118151230 0.526317450
0.847713550 0.849258770 0.897277120
0.378071510 0.826314020 0.727066360
0.598550340 0.779900640 0.702231980
0.564415010 0.771242400 0.542679290
0.283837920 0.921328070 0.590594150
0.348533930 0.833587300 0.573902170
0.222406770 0.060891050 0.522357740
0.798109090 0.265859040 0.503021590
0.937028590 0.062767980 0.622421070
0.984630600 0.272009870 0.511689620
0.131598770 0.578726220 0.546841510
0.069782270 0.912012190 0.570893000
0.183497970 0.385591310 0.022320110
0.047832320 0.027966660 0.896478500
0.334481350 0.614593740 0.018261150
0.162757150 0.422508810 0.579496690
0.768040930 0.189399940 0.604283070
0.774141680 0.131893220 0.535922940
0.939046030 0.062047860 0.525734670
0.357144870 0.485221760 0.301779880
0.005155620 0.515303230 0.544175440
0.053302830 0.422047810 0.539630680
0.481677940 0.935610660 0.912507560
0.053284690 0.705804940 0.617731670
0.354271730 0.748948820 0.712045590
0.958189060 0.991360160 0.605024440
0.787563600 0.037113290 0.594876960
0.796067000 0.909918340 0.602036330
0.350547090 0.106800070 0.496606520
0.398867410 0.530966310 0.815250080
0.340032320 0.322999630 0.349025770
0.710992100 0.767639660 0.596179150
0.776059480 0.978665830 0.551803430
0.477922260 0.873450850 0.687473900
0.808932220 0.095585310 0.542505040
0.715367550 0.046991800 0.535560330
0.839694310 0.053704880 0.482314610
0.888536710 0.030100360 0.624727740
0.704257480 0.043819420 0.595195670
0.810273960 0.981813070 0.566123380
0.775057310 0.455851710 0.455082510
0.802512090 0.382227020 0.973380200
0.756343720 0.712101240 0.640469920
0.825487880 0.567436820 0.537541250
0.751844730 0.090219190 0.566690590
0.804228510 0.456116700 0.415602740
0.556563390 0.158023160 0.479365230
0.609035570 0.864086020 0.010715940
0.658915090 0.118541350 0.433159090
0.756485950 0.876922940 0.920562890
0.089295360 0.828880040 0.541110720
0.738942360 0.651980650 0.114978510
0.164750280 0.015335060 0.591492940
0.205488520 0.899701340 0.565847510
0.910976920 0.408311560 0.862608560
0.554618250 0.353715620 0.633354110
0.545921630 0.248117710 0.826606400
0.218935590 0.594644400 0.949360530
0.626659320 0.721422260 0.437971750
0.501769840 0.789444820 0.569523910
0.319654330 0.957958680 0.458712200
0.339817310 0.915078890 0.640164440
0.274151770 0.970488810 0.592354080
0.212631460 0.912287450 0.612053340
0.549972020 0.879842370 0.654356560
0.219032030 0.869795510 0.569740510
0.271257530 0.682306660 0.590146170
0.278155810 0.122509220 0.564137220
0.115633650 0.997940970 0.531537100
0.343429260 0.007856160 0.520917040
0.269519240 0.084454370 0.610471130
0.681801990 0.397587970 0.531039220
0.555454790 0.023020640 0.375440680
0.864094650 0.129372160 0.649215960
0.837443330 0.004462960 0.623602030
0.997053130 0.051735570 0.637392190
0.257832240 0.249627100 0.455616040
0.025544070 0.437763860 0.573372870
0.874354690 0.195797290 0.551674150
0.030281870 0.614845890 0.612597870
0.991431610 0.599519170 0.466210240
0.079360790 0.570233220 0.629259360
0.054135290 0.964757510 0.605345350
0.008922560 0.850596620 0.581321430
0.141412390 0.897027230 0.580915900
0.986006730 0.883751900 0.494447540
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.040091730 0.006356505 0.000000000 0.500000000 -0.000000000 0.000000000
0.000000000 0.052002881 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.030555810 0.000000000 0.000000000 1.000000000
Length of vectors
0.040592511 0.052002881 0.030555810
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 2 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 -0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.040092 0.006357 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 2 k-points in BZ NKDIM = 2 number of bands NBANDS= 652
number of dos NEDOS = 301 number of ions NIONS = 223
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 983040
max r-space proj IRMAX = 2018 max aug-charges IRDMAX= 5074
dimension x,y,z NGX = 64 NGY = 96 NGZ = 160
dimension x,y,z NGXF= 128 NGYF= 192 NGZF= 320
support grid NGXF= 128 NGYF= 192 NGZF= 320
ions per type = 28 36 37 24 24 74
NGX,Y,Z is equivalent to a cutoff of 8.53, 8.20, 8.13 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.06, 16.39, 16.26 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. 20.34 31.75 53.37*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 180; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-03 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
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= -0.355E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 72.61 16.00 26.98 12.01 1.00
Ionic Valenz
ZVAL = 4.00 14.00 6.00 3.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 1.22 0.73 1.18 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00 1.00
NELECT = 1080.0000 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 = 0.38E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 35.20 237.51
Fermi-wavevector in a.u.,A,eV,Ry = 0.845184 1.597167 9.719138 0.714336
Thomas-Fermi vector in A = 1.960332
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 112
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 : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.04009173 0.00635651 0.00000000 0.500
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.50000000 -0.00000000 0.00000000 0.500
position of ions in fractional coordinates (direct lattice)
0.35282294 0.01342142 0.32925451
0.04032294 0.95092142 0.32925451
0.91532294 0.82592142 0.24570759
0.19657294 0.98217142 0.28748105
0.66532294 0.57592142 0.24570759
0.97782294 0.63842142 0.24570759
0.94657294 0.73217142 0.28748105
0.82157294 0.60717142 0.20393413
0.72782294 0.38842142 0.24570759
0.69657294 0.48217142 0.28748105
0.29032294 0.20092142 0.32925451
0.16532294 0.07592142 0.24570759
0.47782294 0.13842142 0.24570759
0.32157294 0.10717142 0.20393413
0.85282294 0.01342142 0.24570759
0.38407294 0.91967142 0.20393413
0.60282294 0.76342142 0.24570759
0.00907294 0.54467142 0.28748105
0.32157294 0.60717142 0.28748105
0.10282294 0.26342142 0.24570759
0.07157294 0.35717142 0.28748105
0.94657294 0.23217142 0.20393413
0.00907294 0.04467142 0.20393413
0.88407294 0.91967142 0.28748105
0.63407294 0.66967142 0.28748105
0.38407294 0.41967142 0.28748105
0.25907294 0.29467142 0.20393413
0.13407294 0.16967142 0.28748105
0.22782294 0.88842142 0.24570759
0.10282294 0.76342142 0.32925451
0.07157294 0.85717142 0.20393413
0.79032294 0.70092142 0.32925451
0.85282294 0.51342142 0.32925451
0.54032294 0.45092142 0.32925451
0.41532294 0.32592142 0.24570759
0.60282294 0.26342142 0.32925451
0.57157294 0.35717142 0.20393413
0.44657294 0.23217142 0.28748105
0.54032294 0.95092142 0.24570759
0.50907294 0.04467142 0.28748105
0.72782294 0.88842142 0.32925451
0.69657294 0.98217142 0.20393413
0.41532294 0.82592142 0.32925451
0.29032294 0.70092142 0.24570759
0.25907294 0.79467142 0.28748105
0.57157294 0.85717142 0.28748105
0.47782294 0.63842142 0.32925451
0.44657294 0.73217142 0.20393413
0.16532294 0.57592142 0.32925451
0.13407294 0.66967142 0.20393413
0.04032294 0.45092142 0.24570759
0.35282294 0.51342142 0.24570759
0.22782294 0.38842142 0.32925451
0.19657294 0.48217142 0.20393413
0.91532294 0.32592142 0.32925451
0.88407294 0.41967142 0.20393413
0.79032294 0.20092142 0.24570759
0.75907294 0.29467142 0.28748105
0.97782294 0.13842142 0.32925451
0.66532294 0.07592142 0.32925451
0.63407294 0.16967142 0.20393413
0.82157294 0.10717142 0.28748105
0.75907294 0.79467142 0.20393413
0.50907294 0.54467142 0.20393413
0.92230786 0.86254687 0.51827372
0.02289985 0.01754661 0.49682511
0.87043287 0.01431029 0.49579423
0.87787484 0.22382415 0.40332780
0.16726102 0.17146777 0.47266813
0.40239507 0.23496660 0.17580263
0.16613431 0.56465090 0.38107970
0.76625891 0.32771846 0.41362563
0.56418828 0.93668215 0.16063837
0.15940980 0.74108487 0.69304121
0.44601358 0.66426498 0.48715965
0.98698387 0.96288836 0.41926168
0.38712256 0.64572807 0.38523288
0.76914280 0.05661312 0.45045526
0.87938787 0.35753662 0.18399192
0.45996132 0.96576653 0.40089339
0.52155050 0.10686070 0.41540628
0.66726657 0.02144245 0.37891346
0.40655441 0.23279009 0.31664405
0.62325075 0.32144979 0.53530320
0.75020423 0.19907943 0.40801884
0.86547365 0.59971966 0.65018732
0.05188781 0.56539552 0.82756430
0.33709437 0.16871007 0.63672633
0.35369105 0.74086854 0.32907260
0.70201176 0.32612777 0.13502674
0.54495487 0.44491225 0.44235534
0.22615026 0.65626216 0.35591082
0.44142450 0.71005551 0.43167853
0.17276604 0.83071240 0.41401581
0.23459555 0.90427817 0.46696723
0.36027271 0.77034924 0.43877086
0.20533298 0.03781442 0.37811732
0.37062014 0.30518560 0.45100634
0.29820250 0.03350242 0.41666997
0.76512414 0.30214837 0.62954252
0.69583270 0.14818058 0.03370328
0.91442413 0.12013435 0.45643909
0.93282721 0.55367442 0.39780279
0.76249639 0.81031027 0.59089555
0.93772200 0.94329763 0.53393200
0.56887065 0.86679910 0.46525764
0.90319269 0.76957896 0.51879074
0.61225234 0.05356113 0.44701260
0.75294152 0.08607347 0.49004861
0.47418957 0.10503439 0.37651615
0.31768619 0.12942718 0.10993318
0.70452650 0.03243356 0.38440884
0.22332482 0.99225355 0.30260660
0.36158617 0.34009293 0.60450948
0.35750411 0.82918324 0.49137728
0.32240741 0.73942464 0.57219813
0.40516887 0.62205906 0.46078779
0.30491073 0.83682868 0.49945641
0.37829647 0.95598460 0.46262719
0.19013274 0.15229807 0.45353312
0.16883978 0.44160860 0.44763335
0.06478988 0.09315799 0.52645875
0.77791675 0.29362383 0.43883449
0.34167345 0.54606844 0.47328720
0.08486123 0.94339529 0.50046710
0.80636700 0.28816843 0.11164311
0.92225663 0.17120514 0.53958472
0.92439250 0.44847138 0.44144856
0.50507165 0.84071796 0.70478588
0.84977999 0.97362144 0.58767018
0.39973824 0.12546497 0.50806935
0.65429218 0.83469974 0.58293696
0.77130701 0.07763934 0.51261509
0.78747073 0.04641579 0.56480107
0.79415447 0.47924164 0.41062929
0.40864260 0.11683376 0.59822783
0.43778711 0.11815123 0.52631745
0.84771355 0.84925877 0.89727712
0.37807151 0.82631402 0.72706636
0.59855034 0.77990064 0.70223198
0.56441501 0.77124240 0.54267929
0.28383792 0.92132807 0.59059415
0.34853393 0.83358730 0.57390217
0.22240677 0.06089105 0.52235774
0.79810909 0.26585904 0.50302159
0.93702859 0.06276798 0.62242107
0.98463060 0.27200987 0.51168962
0.13159877 0.57872622 0.54684151
0.06978227 0.91201219 0.57089300
0.18349797 0.38559131 0.02232011
0.04783232 0.02796666 0.89647850
0.33448135 0.61459374 0.01826115
0.16275715 0.42250881 0.57949669
0.76804093 0.18939994 0.60428307
0.77414168 0.13189322 0.53592294
0.93904603 0.06204786 0.52573467
0.35714487 0.48522176 0.30177988
0.00515562 0.51530323 0.54417544
0.05330283 0.42204781 0.53963068
0.48167794 0.93561066 0.91250756
0.05328469 0.70580494 0.61773167
0.35427173 0.74894882 0.71204559
0.95818906 0.99136016 0.60502444
0.78756360 0.03711329 0.59487696
0.79606700 0.90991834 0.60203633
0.35054709 0.10680007 0.49660652
0.39886741 0.53096631 0.81525008
0.34003232 0.32299963 0.34902577
0.71099210 0.76763966 0.59617915
0.77605948 0.97866583 0.55180343
0.47792226 0.87345085 0.68747390
0.80893222 0.09558531 0.54250504
0.71536755 0.04699180 0.53556033
0.83969431 0.05370488 0.48231461
0.88853671 0.03010036 0.62472774
0.70425748 0.04381942 0.59519567
0.81027396 0.98181307 0.56612338
0.77505731 0.45585171 0.45508251
0.80251209 0.38222702 0.97338020
0.75634372 0.71210124 0.64046992
0.82548788 0.56743682 0.53754125
0.75184473 0.09021919 0.56669059
0.80422851 0.45611670 0.41560274
0.55656339 0.15802316 0.47936523
0.60903557 0.86408602 0.01071594
0.65891509 0.11854135 0.43315909
0.75648595 0.87692294 0.92056289
0.08929536 0.82888004 0.54111072
0.73894236 0.65198065 0.11497851
0.16475028 0.01533506 0.59149294
0.20548852 0.89970134 0.56584751
0.91097692 0.40831156 0.86260856
0.55461825 0.35371562 0.63335411
0.54592163 0.24811771 0.82660640
0.21893559 0.59464440 0.94936053
0.62665932 0.72142226 0.43797175
0.50176984 0.78944482 0.56952391
0.31965433 0.95795868 0.45871220
0.33981731 0.91507889 0.64016444
0.27415177 0.97048881 0.59235408
0.21263146 0.91228745 0.61205334
0.54997202 0.87984237 0.65435656
0.21903203 0.86979551 0.56974051
0.27125753 0.68230666 0.59014617
0.27815581 0.12250922 0.56413722
0.11563365 0.99794097 0.53153710
0.34342926 0.00785616 0.52091704
0.26951924 0.08445437 0.61047113
0.68180199 0.39758797 0.53103922
0.55545479 0.02302064 0.37544068
0.86409465 0.12937216 0.64921596
0.83744333 0.00446296 0.62360203
0.99705313 0.05173557 0.63739219
0.25783224 0.24962710 0.45561604
0.02554407 0.43776386 0.57337287
0.87435469 0.19579729 0.55167415
0.03028187 0.61484589 0.61259787
0.99143161 0.59951917 0.46621024
0.07936079 0.57023322 0.62925936
0.05413529 0.96475751 0.60534535
0.00892256 0.85059662 0.58132143
0.14141239 0.89702723 0.58091590
0.98600673 0.88375190 0.49444754
position of ions in cartesian coordinates (Angst):
4.35927610 0.25808993 10.77551235
-2.39633435 18.28593736 10.77551235
8.89724704 15.88222437 8.04127230
-0.54295470 18.88686561 9.40839232
6.54160983 11.07479839 8.04127230
10.24836913 12.27665488 8.04127230
9.57280809 14.07943963 9.40839232
8.39498948 11.67572664 6.67415227
7.89273192 7.46922890 8.04127230
7.21717088 9.27201365 9.40839232
3.00815401 3.86365942 10.77551235
1.83033541 1.45994643 8.04127230
5.53709471 2.66180292 8.04127230
3.68371506 2.06087468 6.67415227
10.59497610 0.25808993 8.04127230
1.98598600 17.68500911 6.67415227
5.19048774 14.68036787 8.04127230
-1.54746982 10.47387014 9.40839232
2.15928948 11.67572664 9.40839232
0.47921331 5.06551591 8.04127230
-0.19634773 6.86830066 9.40839232
11.09723366 4.46458767 6.67415227
-0.02304425 0.85901818 6.67415227
8.22168600 17.68500911 9.40839232
5.86604878 12.87758313 9.40839232
3.51041157 8.07015715 9.40839232
2.33259297 5.66644416 6.67415227
1.15477436 3.26273117 9.40839232
0.13260635 17.08408086 8.04127230
-1.04521226 14.68036787 10.77551235
-1.72077331 16.48315262 6.67415227
7.71942844 13.47851138 10.77551235
9.07055053 9.87294189 10.77551235
5.36379122 8.67108540 10.77551235
4.18597262 6.26737241 8.04127230
6.71491331 5.06551591 10.77551235
6.03935227 6.86830066 6.67415227
4.86153366 4.46458767 9.40839232
3.83936565 18.28593736 8.04127230
6.21265575 0.85901818 9.40839232
6.36830635 17.08408086 10.77551235
5.69274530 18.88686561 6.67415227
2.66154704 15.88222437 10.77551235
1.48372844 13.47851138 8.04127230
0.80816739 15.28129612 9.40839232
4.51492669 16.48315262 9.40839232
4.01266913 12.27665488 10.77551235
3.33710809 14.07943963 6.67415227
0.30590983 11.07479839 10.77551235
-0.36965122 12.87758313 6.67415227
-0.87190878 8.67108540 8.04127230
2.83485053 9.87294189 8.04127230
1.65703192 7.46922890 10.77551235
0.98147088 9.27201365 6.67415227
10.42167262 6.26737241 10.77551235
9.74611157 8.07015715 6.67415227
9.24385401 3.86365942 8.04127230
8.56829297 5.66644416 9.40839232
11.77279471 2.66180292 10.77551235
8.06603541 1.45994643 10.77551235
7.39047436 3.26273117 6.67415227
9.91941506 2.06087468 9.40839232
7.04386739 15.28129612 6.67415227
4.68823018 10.47387014 6.67415227
8.87269323 16.58652093 16.96154403
0.23209619 0.33741612 16.25959537
10.81188655 0.27518264 16.22585777
10.26592176 4.30407213 13.19970891
1.56319938 3.29727445 15.46900989
4.30205169 4.51833815 5.75349267
0.35039089 10.85806963 12.47159534
8.55715657 6.30192895 13.53672599
4.18041326 18.01212041 5.25721193
-0.27139408 14.25084263 22.68115968
3.53716871 12.77361889 15.94327387
9.37336735 18.51605807 13.72117700
2.85923153 12.41715960 12.60751646
9.41968254 1.08865354 14.74204929
9.87712195 6.87532334 6.02150357
2.79188321 18.57140443 13.12003797
6.17866254 2.05489962 13.59500133
8.25637346 0.41233196 12.40070081
4.36056034 4.47648451 10.36280982
6.79275684 6.18138429 17.51886783
8.74913348 3.82823850 13.35323258
8.96521210 11.53243150 21.27868042
-1.07669315 10.87238845 27.08369685
3.68966684 3.24424469 20.83814260
2.15222466 14.24668267 10.76955898
7.76075444 6.27134046 4.41902012
5.43987894 8.55553084 14.47696321
0.81956471 12.61972703 11.64789341
3.34032795 13.65415722 14.12754325
-0.37808406 15.97435349 13.54949541
0.16872540 17.38900147 15.28243654
2.14442491 14.81358780 14.35965394
2.44549919 0.72716010 12.37464553
3.69168655 5.86862873 14.76008449
3.61685877 0.64424162 13.63635811
8.62096379 5.81022370 20.60303805
8.22622740 2.84946868 1.10300724
11.03787734 2.31014798 14.93788210
9.94559037 10.64699516 13.01889191
7.03888208 15.58202658 19.33823866
8.81873209 18.13933413 17.47399256
4.45187199 16.66829005 15.22648678
8.91774562 14.79877554 16.97846455
7.47234392 1.02996467 14.62938136
9.12780967 1.65516734 16.03782086
5.59357358 2.01978022 12.32224404
3.56738734 2.48884635 3.59778318
8.68754670 0.62368776 12.58054811
-0.24006022 19.08074198 9.90340620
3.47259304 6.53988635 19.78378175
1.93052048 15.94494820 16.08130424
1.76647611 14.21891690 18.72632820
3.15645756 11.96201154 15.08020200
1.25129759 16.09196775 16.34570993
1.80323185 18.38330081 15.14040005
1.90688731 2.92864679 14.84277842
0.75926954 8.49200263 14.64969665
0.52399566 1.79140057 17.22941551
8.80649560 5.64629931 14.36173635
2.59626487 10.50073442 15.48927019
-1.81793347 18.14121211 16.37878678
9.17794275 5.54139359 3.65374406
10.97985235 3.29222415 17.65898913
10.16114614 8.62397185 14.44728702
3.73572666 16.16675745 23.06552749
7.62951932 18.72245202 19.23268198
4.60277147 2.41265423 16.62758562
5.61506423 16.05102886 19.07777789
9.38256745 1.49298152 16.77635405
9.67934763 0.89256190 18.48424462
8.44308163 9.21567484 13.43866477
4.74013658 2.24667861 19.57820219
5.09959265 2.27201317 17.22479119
7.98291119 16.33099470 29.36518831
2.19577258 15.88977395 23.79470076
5.08695975 14.99725839 22.98194601
4.68764208 14.83076300 17.76026512
0.73086409 17.71686600 19.32837475
1.80522246 16.02963697 18.78209632
2.58807604 1.17091686 17.09520176
9.14297307 5.11239062 16.46238758
11.49468813 1.20700967 20.36997436
11.45040446 5.23066926 16.74606619
-0.12322920 11.12873386 17.89648210
-1.91030681 17.53772439 18.68361521
1.11286607 7.41480673 0.73047024
0.51126981 0.53779059 29.33905187
2.29764588 11.81845565 0.59763266
0.74164305 8.12471932 18.96518817
9.00109343 3.64210477 19.77637203
9.25250775 2.53626757 17.53915006
11.52204397 1.19316198 17.20571855
2.97472761 9.33067078 9.87635013
-1.50678505 9.90912854 17.80922962
-0.62200004 8.11585443 17.66049326
3.15466062 17.99151598 29.86363492
-1.48735952 13.57242002 20.21650436
2.13483098 14.40206406 23.30311602
8.92744948 19.06356235 19.80063485
9.70886778 0.71367758 19.46853827
7.15386441 17.49746027 19.70284297
4.04619546 2.05373372 16.25244158
3.35559777 10.21032493 26.68068937
3.25590128 6.21118725 11.42256637
6.52664782 14.76148338 19.51115504
6.69474176 18.81945415 18.05887085
3.29733804 16.79620123 22.49895833
9.79709191 1.83807721 17.75456244
8.77836386 0.90363840 17.52728292
10.30842543 1.03272894 15.78471024
10.98952521 0.57882101 20.44546475
8.64947785 0.84263447 19.47896869
7.11184876 18.87997464 18.52751986
8.27622573 8.76589341 14.89348530
8.84309599 7.35011242 31.85581381
7.26157439 13.69349601 20.96065907
8.56495915 10.91164204 17.59211249
9.10149148 1.73488831 18.54608294
8.63922351 8.77098909 13.60143087
6.45933557 3.03873858 15.68818588
4.96105655 16.61611833 0.35070057
7.85617872 2.27951506 14.17599754
6.76083136 16.86296850 30.12726170
-1.41349371 15.93911775 17.70893053
7.22785379 12.53739486 3.76290170
2.00791233 0.29488866 19.35778945
-0.18032594 17.30099038 18.51849146
10.11627639 7.85171041 28.23059034
5.83843977 6.80184664 20.72777996
6.05193305 4.77123010 27.05234765
0.91745105 11.43483575 31.06972207
5.61580996 13.87273646 14.33350146
3.85087264 15.18079015 18.63880900
1.06586359 18.42126178 15.01227417
1.44805827 17.59669612 20.95066163
0.46018046 18.66221247 19.38597198
-0.12961665 17.54301755 20.03066966
4.17641263 16.91910827 21.41512714
0.07975902 16.72591013 18.64589767
1.30270971 13.12055505 19.31371371
3.09547999 2.35581603 18.46251880
-1.60045997 19.19010938 17.39561467
4.25909141 0.15107163 17.04805197
3.10379345 1.62403253 19.97888867
7.29083880 7.64549895 17.37932055
6.85711236 0.44268009 12.28704713
10.38203356 2.48778833 21.24689072
10.43048385 0.08582140 20.40862364
12.27691435 0.99485969 20.85993420
2.45445313 4.80025522 14.91094614
-1.01610653 8.41806941 18.76477392
10.30747029 3.76512392 18.05463991
-1.49691629 11.82330442 20.04849049
10.53669547 11.52857613 15.25766252
-0.74881605 10.96541599 20.59377107
-2.26625919 18.55200127 19.81113727
-2.48206567 16.35672116 19.02490644
-0.97129202 17.24956804 19.01163466
9.60245634 16.99428738 16.18178464
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 142619
k-point 2 : 0.5000-0.0000 0.0000 plane waves: 142622
maximum and minimum number of plane-waves per node : 142622 142619
maximum number of plane-waves: 142622
maximum index in each direction:
IXMAX= 20 IYMAX= 31 IZMAX= 53
IXMIN= -20 IYMIN= -31 IZMIN= -53
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 84 to avoid them
WARNING: aliasing errors must be expected set NGY to 126 to avoid them
WARNING: aliasing errors must be expected set NGZ to 216 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 2095742. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 30605. kBytes
fftplans : 136567. kBytes
grid : 387219. kBytes
one-center: 3468. kBytes
wavefun : 1507883. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 41 NGY = 63 NGZ =107
(NGX =128 NGY =192 NGZ =320)
gives a total of 276381 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1080.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1924
Maximum index for augmentation-charges 2382 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.089
Maximum number of real-space cells 4x 3x 2
Maximum number of reciprocal cells 2x 3x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2776
total energy-change (2. order) : 0.1170833E+05 (-0.3795682E+05)
number of electron 1080.0000000 magnetization
augmentation part 1080.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -391757.40615093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3168.84896471
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = -0.00822858
eigenvalues EBANDS = -5228.69320569
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 11708.32531263 eV
energy without entropy = 11708.33354120 energy(sigma->0) = 11708.32805548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3024
total energy-change (2. order) :-0.9581464E+04 (-0.9265494E+04)
number of electron 1080.0000000 magnetization
augmentation part 1080.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -391757.40615093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3168.84896471
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = -0.04638661
eigenvalues EBANDS = -14810.11924386
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2126.86111642 eV
energy without entropy = 2126.90750303 energy(sigma->0) = 2126.87657862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3712
total energy-change (2. order) :-0.2197206E+04 (-0.2109800E+04)
number of electron 1080.0000000 magnetization
augmentation part 1080.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -391757.40615093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3168.84896471
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = -0.05727523
eigenvalues EBANDS = -17007.31444379
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.34497213 eV
energy without entropy = -70.28769690 energy(sigma->0) = -70.32588039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3608
total energy-change (2. order) :-0.3074693E+03 (-0.2758812E+03)
number of electron 1080.0000000 magnetization
augmentation part 1080.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -391757.40615093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3168.84896471
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = 0.07443819
eigenvalues EBANDS = -17314.91546947
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.81428439 eV
energy without entropy = -377.88872258 energy(sigma->0) = -377.83909712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4056
total energy-change (2. order) :-0.2351028E+02 (-0.2241429E+02)
number of electron 1080.0002319 magnetization
augmentation part 330.3830225 magnetization
Broyden mixing:
rms(total) = 0.64322E+03 rms(broyden)= 0.64322E+03
rms(prec ) = 0.64324E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -391757.40615093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3168.84896471
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = 0.16704993
eigenvalues EBANDS = -17338.51836192
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.32456510 eV
energy without entropy = -401.49161504 energy(sigma->0) = -401.38024841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4188
total energy-change (2. order) :-0.3304746E+03 (-0.1942311E+03)
number of electron 1080.0002500 magnetization
augmentation part 303.4817240 magnetization
Broyden mixing:
rms(total) = 0.20008E+03 rms(broyden)= 0.20008E+03
rms(prec ) = 0.20045E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2805
1.2805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -393565.95711882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3247.92782493
PAW double counting = 52645375.97259299-52659875.41495700
entropy T*S EENTRO = 0.10522849
eigenvalues EBANDS = -15920.03519751
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -731.79915005 eV
energy without entropy = -731.90437854 energy(sigma->0) = -731.83422622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4712
total energy-change (2. order) :-0.6603469E+04 (-0.7513609E+04)
number of electron 1080.0002202 magnetization
augmentation part 303.5650175 magnetization
Broyden mixing:
rms(total) = 0.40823E+03 rms(broyden)= 0.40823E+03
rms(prec ) = 0.41021E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6841
1.2974 0.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -394100.16766415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3160.57431438
PAW double counting = 93923501.42577803-93938227.89957471
entropy T*S EENTRO = 0.01257539
eigenvalues EBANDS = -21674.81563313
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7335.26772734 eV
energy without entropy = -7335.28030273 energy(sigma->0) = -7335.27191914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4048
total energy-change (2. order) : 0.1523493E+04 (-0.1264612E+04)
number of electron 1080.0002528 magnetization
augmentation part 359.9352579 magnetization
Broyden mixing:
rms(total) = 0.45224E+03 rms(broyden)= 0.45224E+03
rms(prec ) = 0.45362E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6524
1.1786 0.3892 0.3892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -392510.73290931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3149.34159585
PAW double counting = 97002276.14859459-97016841.14902031
entropy T*S EENTRO = 0.01408924
eigenvalues EBANDS = -21890.99978959
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5811.77496268 eV
energy without entropy = -5811.78905192 energy(sigma->0) = -5811.77965909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4648
total energy-change (2. order) :-0.2533224E+05 (-0.1017258E+05)
number of electron 1080.0001018 magnetization
augmentation part 159.4707306 magnetization
Broyden mixing:
rms(total) = 0.55460E+03 rms(broyden)= 0.55460E+03
rms(prec ) = 0.55838E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7512
1.4305 0.5661 0.5661 0.4420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -408026.03621810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3464.86681104
PAW double counting = 78293176.74501631-78311961.55224830
entropy T*S EENTRO = -0.03234080
eigenvalues EBANDS = -27803.61146733
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31144.01797032 eV
energy without entropy = -31143.98562952 energy(sigma->0) = -31144.00719005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4796
total energy-change (2. order) :-0.3598634E+04 (-0.6182259E+04)
number of electron 1080.0001024 magnetization
augmentation part 171.1910791 magnetization
Broyden mixing:
rms(total) = 0.59810E+03 rms(broyden)= 0.59810E+03
rms(prec ) = 0.60140E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8583
0.6371 1.5286 0.8930 0.8930 0.3397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -409049.99864444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3409.45693017
PAW double counting = 124361543.54033782******************
entropy T*S EENTRO = -0.00733401
eigenvalues EBANDS = -28388.14855952
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34742.65192455 eV
energy without entropy = -34742.64459053 energy(sigma->0) = -34742.64947988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2960
total energy-change (2. order) :-0.9735192E+08 (-0.9758693E+08)
number of electron 1080.0003945 magnetization
augmentation part 233.9599790 magnetization
Broyden mixing:
rms(total) = 0.73770E+03 rms(broyden)= 0.73769E+03
rms(prec ) = 0.73912E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7312
0.6519 1.5370 0.9006 0.9006 0.3328 0.0642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -412311.76424311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3816.50287617
PAW double counting = 198372354.92310643******************
entropy T*S EENTRO = -0.05206395
eigenvalues EBANDS = -97370908.14358301
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97386663.24684480 eV
energy without entropy =-97386663.19478084 energy(sigma->0) =-97386663.22949015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) : 0.9702455E+08 (-0.2786862E+06)
number of electron 1080.0004910 magnetization
augmentation part 192.2839496 magnetization
Broyden mixing:
rms(total) = 0.74051E+03 rms(broyden)= 0.74049E+03
rms(prec ) = 0.74170E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6085
1.2482 0.8861 0.8861 0.6395 0.3312 0.1344 0.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -414455.47583018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3887.79423196
PAW double counting = 206266498.83171687******************
entropy T*S EENTRO = -0.02009486
eigenvalues EBANDS = -343343.27347490
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362117.13427420 eV
energy without entropy = -362117.11417933 energy(sigma->0) = -362117.12757591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4984
total energy-change (2. order) :-0.1108802E+07 (-0.1412896E+07)
number of electron 1080.0004421 magnetization
augmentation part 192.3058432 magnetization
Broyden mixing:
rms(total) = 0.72583E+03 rms(broyden)= 0.72582E+03
rms(prec ) = 0.72688E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5388
0.6439 1.2431 0.8878 0.8878 0.3266 0.1330 0.1330 0.0552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -403819.03035352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3563.57502945
PAW double counting = 159604561.68004790******************
entropy T*S EENTRO = -0.01338226
eigenvalues EBANDS = -1467608.12711670
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1470919.54347913 eV
energy without entropy = -1470919.53009687 energy(sigma->0) = -1470919.53901837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 5200
total energy-change (2. order) : 0.1395001E+07 (-0.1554531E+05)
number of electron 1080.0001629 magnetization
augmentation part 186.9034908 magnetization
Broyden mixing:
rms(total) = 0.85293E+03 rms(broyden)= 0.85292E+03
rms(prec ) = 0.85388E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4879
1.2286 0.8805 0.8805 0.6455 0.3208 0.1560 0.1560 0.1122 0.0113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -404192.51806721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3563.23921868
PAW double counting = 159972821.47085252******************
entropy T*S EENTRO = -0.01355504
eigenvalues EBANDS = -72038.27056869
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75918.12315423 eV
energy without entropy = -75918.10959919 energy(sigma->0) = -75918.11863589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3064
total energy-change (2. order) : 0.1443006E+04 (-0.6718278E+05)
number of electron 1079.9999723 magnetization
augmentation part 184.2443163 magnetization
Broyden mixing:
rms(total) = 0.89379E+03 rms(broyden)= 0.89379E+03
rms(prec ) = 0.89472E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4413
1.2274 0.8823 0.8823 0.6461 0.3204 0.1553 0.1553 0.1151 0.0147 0.0147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -403629.24670622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3534.92193702
PAW double counting = 156658888.52145621******************
entropy T*S EENTRO = -0.00432430
eigenvalues EBANDS = -71661.59822789
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -74475.11690582 eV
energy without entropy = -74475.11258152 energy(sigma->0) = -74475.11546439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 5216
total energy-change (2. order) :-0.6559338E+04 (-0.7240904E+04)
number of electron 1080.0000815 magnetization
augmentation part 181.3527872 magnetization
Broyden mixing:
rms(total) = 0.98302E+03 rms(broyden)= 0.98302E+03
rms(prec ) = 0.98396E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4072
1.2089 0.8886 0.8886 0.6494 0.3174 0.1638 0.1638 0.1291 0.0300 0.0300
0.0093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -403745.02271336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3537.10775634
PAW double counting = 156958493.45555151******************
entropy T*S EENTRO = -0.00766764
eigenvalues EBANDS = -77894.74709134
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -81034.45498509 eV
energy without entropy = -81034.44731745 energy(sigma->0) = -81034.45242921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4896
total energy-change (2. order) :-0.3701938E+04 (-0.6781166E+04)
number of electron 1080.0001244 magnetization
augmentation part 183.9947945 magnetization
Broyden mixing:
rms(total) = 0.10315E+04 rms(broyden)= 0.10315E+04
rms(prec ) = 0.10325E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3733
1.2090 0.8887 0.8887 0.6494 0.3174 0.1637 0.1637 0.1291 0.0300 0.0300
0.0094 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -404110.12048530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3546.82154210
PAW double counting = 157196146.25735763******************
entropy T*S EENTRO = -0.03082022
eigenvalues EBANDS = -81160.80014026
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84736.39317976 eV
energy without entropy = -84736.36235954 energy(sigma->0) = -84736.38290635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5812230E+09 (-0.6472342E+09)
number of electron 1080.0099608 magnetization
augmentation part 230.8778981 magnetization
Broyden mixing:
rms(total) = 0.21600E+04 rms(broyden)= 0.21600E+04
rms(prec ) = 0.21602E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3451
1.2082 0.8896 0.8896 0.6496 0.3176 0.1637 0.1637 0.1291 0.0307 0.0307
0.0087 0.0026 0.0026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -404248.45023208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3553.84224178
PAW double counting = 157995185.54113457******************
entropy T*S EENTRO = 0.00579799
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4656
total energy-change (2. order) : 0.5812395E+09 (-0.2401123E+05)
number of electron 1080.0072601 magnetization
augmentation part 195.3283889 magnetization
Broyden mixing:
rms(total) = 0.19276E+04 rms(broyden)= 0.19276E+04
rms(prec ) = 0.19280E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3206
1.2064 0.8897 0.8897 0.6497 0.3174 0.1641 0.1641 0.1295 0.0308 0.0308
0.0088 0.0037 0.0037 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -404275.73081904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3556.10328499
PAW double counting = 158115114.82390130******************
entropy T*S EENTRO = -0.02860112
eigenvalues EBANDS = -64295.85246718
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68198.45260416 eV
energy without entropy = -68198.42400303 energy(sigma->0) = -68198.44307045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4948
total energy-change (2. order) :-0.1234024E+05 (-0.4440670E+05)
number of electron 1080.0150498 magnetization
augmentation part 184.8693350 magnetization
Broyden mixing:
rms(total) = 0.97187E+03 rms(broyden)= 0.97187E+03
rms(prec ) = 0.97287E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3025
1.1953 0.8959 0.8959 0.6526 0.3162 0.1689 0.1689 0.1374 0.0368 0.0368
0.0117 0.0117 0.0082 0.0007 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -404254.30155038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3555.53588854
PAW double counting = 157997677.90588644******************
entropy T*S EENTRO = 0.01304237
eigenvalues EBANDS = -76657.20699281
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -80538.68970872 eV
energy without entropy = -80538.70275109 energy(sigma->0) = -80538.69405618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 5144
total energy-change (2. order) :-0.6409326E+06 (-0.6279766E+06)
number of electron 1079.9973068 magnetization
augmentation part 177.1447638 magnetization
Broyden mixing:
rms(total) = 0.20918E+04 rms(broyden)= 0.20918E+04
rms(prec ) = 0.20922E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2836
1.1944 0.8956 0.8956 0.6525 0.3163 0.1692 0.1692 0.1371 0.0368 0.0368
0.0117 0.0117 0.0082 0.0014 0.0008 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -403127.88298586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3518.24269831
PAW double counting = 156439999.26064038******************
entropy T*S EENTRO = -0.01573105
eigenvalues EBANDS = -719163.73720033
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -721471.29115672 eV
energy without entropy = -721471.27542567 energy(sigma->0) = -721471.28591304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4888
total energy-change (2. order) : 0.3397994E+06 (-0.1841716E+06)
number of electron 1079.9834560 magnetization
augmentation part 177.1624522 magnetization
Broyden mixing:
rms(total) = 0.12851E+04 rms(broyden)= 0.12851E+04
rms(prec ) = 0.12859E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2669
1.1910 0.8945 0.8945 0.6518 0.3172 0.1700 0.1700 0.1334 0.0374 0.0374
0.0126 0.0126 0.0079 0.0057 0.0004 0.0008 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -403081.90923235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3525.72438922
PAW double counting = 156234415.48972574******************
entropy T*S EENTRO = -0.01397399
eigenvalues EBANDS = -377947.48463573
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381671.89369277 eV
energy without entropy = -381671.87971879 energy(sigma->0) = -381671.88903478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.3110233E+06 (-0.2386244E+05)
number of electron 1080.0282791 magnetization
augmentation part 180.2501336 magnetization
Broyden mixing:
rms(total) = 0.10093E+04 rms(broyden)= 0.10093E+04
rms(prec ) = 0.10103E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2553
1.1993 0.8989 0.8989 0.6544 0.3132 0.1654 0.1654 0.1454 0.0435 0.0435
0.0220 0.0171 0.0171 0.0077 0.0018 0.0006 0.0008 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -402942.34078487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3514.91158922
PAW double counting = 155669319.09118798******************
entropy T*S EENTRO = -0.01870304
eigenvalues EBANDS = -74550.93429497
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70648.58459176 eV
energy without entropy = -70648.56588872 energy(sigma->0) = -70648.57835741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4072
total energy-change (2. order) :-0.2042404E+05 (-0.8345380E+04)
number of electron 1080.0001032 magnetization
augmentation part 182.4033720 magnetization
Broyden mixing:
rms(total) = 0.10456E+04 rms(broyden)= 0.10456E+04
rms(prec ) = 0.10468E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2490
1.1856 0.8993 0.8993 0.6577 0.3139 0.1733 0.1733 0.1091 0.0786 0.0786
0.0813 0.0262 0.0219 0.0219 0.0077 0.0016 0.0008 0.0008 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -406001.47789726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3607.24024173
PAW double counting = 167597664.26683515******************
entropy T*S EENTRO = 0.00170678
eigenvalues EBANDS = -84996.98713292
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91072.62954779 eV
energy without entropy = -91072.63125456 energy(sigma->0) = -91072.63011671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2704
total energy-change (2. order) :-0.4451564E+07 (-0.1029351E+08)
number of electron 1080.7135133 magnetization
augmentation part 197.5802146 magnetization
Broyden mixing:
rms(total) = 0.93187E+03 rms(broyden)= 0.93187E+03
rms(prec ) = 0.93278E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2406
1.1656 0.8952 0.8952 0.6554 0.3108 0.1671 0.1671 0.1143 0.1143 0.0842
0.0842 0.0764 0.0265 0.0218 0.0218 0.0077 0.0016 0.0008 0.0008 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -405525.95896592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3595.68334705
PAW double counting = 165912700.69960919******************
entropy T*S EENTRO = -0.02221452
eigenvalues EBANDS = -4602259.15606376
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4542636.83888153 eV
energy without entropy = -4542636.81666702 energy(sigma->0) = -4542636.83147669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3112
total energy-change (2. order) :-0.3217574E+07 (-0.9935542E+07)
number of electron 1080.3721535 magnetization
augmentation part 202.6208265 magnetization
Broyden mixing:
rms(total) = 0.91214E+03 rms(broyden)= 0.91214E+03
rms(prec ) = 0.91310E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2303
1.1598 0.8997 0.8997 0.6580 0.3098 0.1722 0.1722 0.1091 0.1091 0.0836
0.0836 0.0773 0.0264 0.0219 0.0219 0.0199 0.0077 0.0016 0.0006 0.0008
0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -404692.87239436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.15065678
PAW double counting = 162797615.85153177******************
entropy T*S EENTRO = -0.03069252
eigenvalues EBANDS = -8048990.67582445
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7760211.26158027 eV
energy without entropy = -7760211.23088775 energy(sigma->0) = -7760211.25134943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3568
total energy-change (2. order) : 0.7419723E+07 (-0.2199832E+06)
number of electron 1078.5642525 magnetization
augmentation part 174.3249165 magnetization
Broyden mixing:
rms(total) = 0.93358E+03 rms(broyden)= 0.93357E+03
rms(prec ) = 0.93465E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2206
1.1597 0.9011 0.9011 0.6582 0.3101 0.1709 0.1709 0.1105 0.1105 0.0836
0.0836 0.0787 0.0264 0.0218 0.0218 0.0161 0.0161 0.0077 0.0016 0.0006
0.0008 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -404237.80826984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.05732493
PAW double counting = 162045018.72840431******************
entropy T*S EENTRO = 0.00023490
eigenvalues EBANDS = -338187.96927092
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -340487.82655899 eV
energy without entropy = -340487.82679389 energy(sigma->0) = -340487.82663729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3176
total energy-change (2. order) : 0.2619579E+06 (-0.2118240E+05)
number of electron 1081.3851538 magnetization
augmentation part 185.4663470 magnetization
Broyden mixing:
rms(total) = 0.10400E+04 rms(broyden)= 0.10400E+04
rms(prec ) = 0.10410E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2121
1.1597 0.9014 0.9014 0.6582 0.3101 0.1707 0.1707 0.1102 0.1102 0.0838
0.0838 0.0794 0.0264 0.0218 0.0218 0.0218 0.0179 0.0179 0.0077 0.0016
0.0006 0.0008 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -402251.32527267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3495.52738738
PAW double counting = 157206426.18890771******************
entropy T*S EENTRO = 0.00020087
eigenvalues EBANDS = -77611.38256829
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -78529.97296299 eV
energy without entropy = -78529.97316386 energy(sigma->0) = -78529.97302994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 5184
total energy-change (2. order) :-0.3890956E+04 (-0.8779475E+04)
number of electron 1080.1123073 magnetization
augmentation part 179.8324432 magnetization
Broyden mixing:
rms(total) = 0.13515E+04 rms(broyden)= 0.13515E+04
rms(prec ) = 0.13524E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2160
1.0818 0.9136 0.9136 0.6668 0.3061 0.2110 0.2110 0.1463 0.1185 0.1185
0.1081 0.0943 0.0943 0.0590 0.0590 0.0264 0.0218 0.0218 0.0077 0.0016
0.0002 0.0008 0.0008 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -402244.72579830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3489.58917494
PAW double counting = 157197462.96627319******************
entropy T*S EENTRO = 0.00491004
eigenvalues EBANDS = -81511.76922591
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -82420.92944868 eV
energy without entropy = -82420.93435872 energy(sigma->0) = -82420.93108536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 4520
total energy-change (2. order) :-0.2057218E+12 (-0.9986989E+11)
number of electron 1083.6834883 magnetization
augmentation part 295.5188049 magnetization
Broyden mixing:
rms(total) = 0.20046E+04 rms(broyden)= 0.20046E+04
rms(prec ) = 0.20049E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2088
1.0726 0.9192 0.9192 0.6677 0.3064 0.2145 0.2145 0.1470 0.1196 0.1196
0.1116 0.0914 0.0914 0.0584 0.0584 0.0264 0.0218 0.0218 0.0267 0.0077
0.0016 0.0003 0.0008 0.0008 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -401221.79327978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3487.61332783
PAW double counting = 149972510.47817048******************
entropy T*S EENTRO = 0.00649823
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3984
total energy-change (2. order) : 0.2057212E+12 (-0.1125824E+06)
number of electron 1078.0403813 magnetization
augmentation part 196.1149004 magnetization
Broyden mixing:
rms(total) = 0.10304E+05 rms(broyden)= 0.10304E+05
rms(prec ) = 0.10304E+05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2019
1.0956 0.9161 0.9161 0.6665 0.2967 0.2091 0.2091 0.1603 0.1076 0.1077
0.1077 0.0943 0.0943 0.0582 0.0582 0.0264 0.0348 0.0348 0.0218 0.0218
0.0077 0.0016 0.0008 0.0008 0.0003 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -401538.38110889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3497.57087310
PAW double counting = 149483867.13049364******************
entropy T*S EENTRO = -0.00078165
eigenvalues EBANDS = -683619.24841460
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -681441.73108874 eV
energy without entropy = -681441.73030709 energy(sigma->0) = -681441.73082819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2608
total energy-change (2. order) :-0.1246656E+10 (-0.1044586E+09)
number of electron 1013.2983724 magnetization
augmentation part 217.3153435 magnetization
Broyden mixing:
rms(total) = 0.10148E+04 rms(broyden)= 0.10148E+04
rms(prec ) = 0.10160E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1983
1.1066 0.9170 0.9170 0.6669 0.2827 0.2023 0.2023 0.1760 0.1153 0.1153
0.1053 0.0951 0.0951 0.0705 0.0705 0.0552 0.0552 0.0264 0.0218 0.0218
0.0232 0.0077 0.0016 0.0003 0.0008 0.0008 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -400278.19496111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3540.18981586
PAW double counting = 164681536.88250506******************
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2828
total energy-change (2. order) : 0.1243060E+10 (-0.7399336E+06)
number of electron 963.7762676 magnetization
augmentation part 296.8677159 magnetization
Broyden mixing:
rms(total) = 0.86454E+03 rms(broyden)= 0.86434E+03
rms(prec ) = 0.86627E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1937
1.0780 0.9118 0.9118 0.6673 0.2892 0.2002 0.2002 0.1690 0.1064 0.1103
0.1103 0.1096 0.1096 0.0805 0.0805 0.0625 0.0625 0.0410 0.0410 0.0264
0.0218 0.0218 0.0077 0.0016 0.0003 0.0008 0.0008 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -399709.56224092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3368.12989678
PAW double counting = 156162923.74402469******************
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -4344853.42799601
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4276854.39993123 eV
energy without entropy = -4276854.39993123 energy(sigma->0) = -4276854.39993123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) :-0.4050195E+08 (-0.1067080E+07)
number of electron 857.9216365 magnetization
augmentation part 516.9226696 magnetization
Broyden mixing:
rms(total) = 0.33154E+04 rms(broyden)= 0.33154E+04
rms(prec ) = 0.33164E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1867
1.0899 0.9027 0.9027 0.6697 0.2464 0.2464 0.1498 0.1498 0.1365 0.1365
0.1071 0.1071 0.0982 0.0780 0.0780 0.0630 0.0630 0.0413 0.0413 0.0218
0.0218 0.0264 0.0251 0.0077 0.0016 0.0003 0.0008 0.0008 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -392358.00071493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3220.29619010
PAW double counting = 124443565.73254031******************
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -44791270.66075932
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44778800.66285956 eV
energy without entropy =-44778800.66285956 energy(sigma->0) =-44778800.66285956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) :-0.2165974E+09 (-0.2486290E+09)
number of electron 772.9415012 magnetization
augmentation part 515.5903188 magnetization
Broyden mixing:
rms(total) = 0.65042E+03 rms(broyden)= 0.65040E+03
rms(prec ) = 0.65614E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1799
1.0886 0.9019 0.9019 0.6697 0.2468 0.2468 0.1507 0.1507 0.1351 0.1351
0.1070 0.1070 0.0981 0.0787 0.0787 0.0627 0.0627 0.0400 0.0400 0.0264
0.0218 0.0218 0.0102 0.0077 0.0018 0.0016 0.0003 0.0008 0.0008 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -392316.55626414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3016.85129943
PAW double counting = 125103211.08908716******************
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 4032
total energy-change (2. order) : 0.2311593E+09 (-0.1476838E+06)
number of electron 817.7019052 magnetization
augmentation part 548.0381078 magnetization
Broyden mixing:
rms(total) = 0.61229E+03 rms(broyden)= 0.61228E+03
rms(prec ) = 0.61904E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1825
1.0820 0.8990 0.8990 0.6704 0.2445 0.2445 0.1653 0.1653 0.1188 0.1188
0.1129 0.1129 0.1093 0.1093 0.0952 0.0952 0.0845 0.0845 0.0641 0.0641
0.0361 0.0264 0.0218 0.0218 0.0077 0.0012 0.0016 0.0003 0.0008 0.0008
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -384022.85318693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2753.84503441
PAW double counting = 88286276.62461202-88304565.16773325
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -30237352.32801662
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30216904.27681352 eV
energy without entropy =-30216904.27681352 energy(sigma->0) =-30216904.27681352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 4580
total energy-change (2. order) : 0.2866015E+07 (-0.6126036E+07)
number of electron 911.8008828 magnetization
augmentation part 382.7563632 magnetization
Broyden mixing:
rms(total) = 0.10824E+04 rms(broyden)= 0.10824E+04
rms(prec ) = 0.10833E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1910
0.9849 0.8658 0.8658 0.6751 0.3147 0.3147 0.2709 0.1944 0.1944 0.2007
0.1287 0.1417 0.1417 0.1005 0.1007 0.1007 0.0874 0.0874 0.0942 0.0652
0.0652 0.0358 0.0264 0.0218 0.0218 0.0077 0.0012 0.0016 0.0003 0.0008
0.0008 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -382153.29490863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2794.98125696
PAW double counting = 74437121.25919735-74456138.18876374
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -27372520.09985178
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27350889.74059297 eV
energy without entropy =-27350889.74059297 energy(sigma->0) =-27350889.74059297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 4928
total energy-change (2. order) : 0.2501710E+08 (-0.2348689E+06)
number of electron 948.0476272 magnetization
augmentation part 596.1249591 magnetization
Broyden mixing:
rms(total) = 0.44200E+03 rms(broyden)= 0.44191E+03
rms(prec ) = 0.44258E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2077
0.8786 0.8786 0.8188 0.6863 0.6203 0.6203 0.3206 0.1983 0.1983 0.1724
0.1669 0.1669 0.1522 0.1340 0.1154 0.1004 0.1004 0.1004 0.0878 0.0878
0.0652 0.0652 0.0358 0.0264 0.0218 0.0218 0.0077 0.0012 0.0016 0.0008
0.0008 0.0003 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -379047.14055417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3009.29789055
PAW double counting = 32284134.15667142-32305115.81642969
entropy T*S EENTRO = 0.00579807
eigenvalues EBANDS = -2356770.89001003
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2333784.78415699 eV
energy without entropy = -2333784.78995506 energy(sigma->0) = -2333784.78608968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 4832
total energy-change (2. order) : 0.2088642E+07 (-0.2217674E+05)
number of electron 967.0668703 magnetization
augmentation part 499.9760939 magnetization
Broyden mixing:
rms(total) = 0.32707E+03 rms(broyden)= 0.32706E+03
rms(prec ) = 0.32759E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2318
0.9445 0.9445 0.9136 0.9136 0.7217 0.6963 0.3144 0.3144 0.2040 0.2040
0.2037 0.2037 0.1666 0.1666 0.1345 0.1004 0.1004 0.1004 0.1094 0.0878
0.0878 0.0652 0.0652 0.0358 0.0264 0.0218 0.0218 0.0077 0.0012 0.0016
0.0003 0.0008 0.0008 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -385181.42514602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3185.87570385
PAW double counting = 14141224.90274391-14167998.61227913
entropy T*S EENTRO = 0.01164810
eigenvalues EBANDS = -256378.85397653
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -245142.49882897 eV
energy without entropy = -245142.51047707 energy(sigma->0) = -245142.50271167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) : 0.3100941E+04 (-0.1910276E+05)
number of electron 937.2156080 magnetization
augmentation part 338.6657037 magnetization
Broyden mixing:
rms(total) = 0.26105E+03 rms(broyden)= 0.26104E+03
rms(prec ) = 0.26201E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2478
1.0712 1.0712 0.8998 0.8998 0.6997 0.6492 0.4782 0.4782 0.3461 0.2041
0.2041 0.1821 0.1821 0.1683 0.1683 0.1345 0.1004 0.1004 0.1004 0.1097
0.0878 0.0878 0.0652 0.0652 0.0358 0.0264 0.0218 0.0218 0.0077 0.0012
0.0016 0.0003 0.0008 0.0008 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -380305.46948616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3113.62990402
PAW double counting = 10385562.16601129-10412010.68959069
entropy T*S EENTRO = 0.00368069
eigenvalues EBANDS = -258406.80122724
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -242041.55823123 eV
energy without entropy = -242041.56191192 energy(sigma->0) = -242041.55945813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 4224
total energy-change (2. order) :-0.7110359E+06 (-0.2424883E+05)
number of electron 789.9908163 magnetization
augmentation part 219.4599483 magnetization
Broyden mixing:
rms(total) = 0.23091E+03 rms(broyden)= 0.23090E+03
rms(prec ) = 0.23271E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2444
1.1258 1.1258 0.8086 0.8086 0.7002 0.6146 0.4825 0.4825 0.3000 0.2477
0.2040 0.2040 0.1935 0.1935 0.1686 0.1686 0.1345 0.1004 0.1004 0.1004
0.1096 0.0878 0.0878 0.0652 0.0652 0.0358 0.0264 0.0218 0.0218 0.0077
0.0012 0.0016 0.0003 0.0008 0.0008 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -376974.30049069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2973.00942688
PAW double counting = 10163056.93280121-10187665.22215138
entropy T*S EENTRO = 0.01908930
eigenvalues EBANDS = -974473.54394827
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953077.50279609 eV
energy without entropy = -953077.52188539 energy(sigma->0) = -953077.50915919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 4192
total energy-change (2. order) :-0.2861818E+07 (-0.1827332E+05)
number of electron 814.0412031 magnetization
augmentation part 167.3514090 magnetization
Broyden mixing:
rms(total) = 0.20514E+03 rms(broyden)= 0.20514E+03
rms(prec ) = 0.20813E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2432
1.1315 1.1315 0.7876 0.7876 0.7002 0.6377 0.4254 0.4254 0.3234 0.2828
0.2828 0.2039 0.2039 0.1838 0.1838 0.1680 0.1680 0.1345 0.1004 0.1004
0.1004 0.1097 0.0878 0.0878 0.0652 0.0652 0.0358 0.0264 0.0218 0.0218
0.0077 0.0012 0.0016 0.0003 0.0008 0.0008 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -374266.28945073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2752.32799988
PAW double counting = 9175773.83098569 -9199418.56333839
entropy T*S EENTRO = 0.02895132
eigenvalues EBANDS = -3839742.04237484
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3814895.10475021 eV
energy without entropy = -3814895.13370153 energy(sigma->0) = -3814895.11440065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 4304
total energy-change (2. order) : 0.1198846E+07 (-0.1653275E+05)
number of electron 770.9765262 magnetization
augmentation part 113.5080452 magnetization
Broyden mixing:
rms(total) = 0.18959E+03 rms(broyden)= 0.18959E+03
rms(prec ) = 0.19349E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2416
1.1410 1.1410 0.7001 0.7143 0.7143 0.6096 0.5174 0.5174 0.2894 0.2894
0.2285 0.2285 0.2041 0.2041 0.1869 0.1869 0.1684 0.1684 0.1345 0.1004
0.1004 0.1004 0.1096 0.0878 0.0878 0.0652 0.0652 0.0358 0.0264 0.0218
0.0218 0.0077 0.0012 0.0016 0.0003 0.0008 0.0008 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -374443.79422911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2777.21141331
PAW double counting = 8927822.36291272 -8951365.18235079
entropy T*S EENTRO = -0.04878323
eigenvalues EBANDS = -2640845.07121844
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2616048.91977868 eV
energy without entropy = -2616048.87099545 energy(sigma->0) = -2616048.90351760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 3956
total energy-change (2. order) :-0.6411711E+06 (-0.2036388E+05)
number of electron 773.2731965 magnetization
augmentation part 75.9461867 magnetization
Broyden mixing:
rms(total) = 0.18082E+03 rms(broyden)= 0.18082E+03
rms(prec ) = 0.18595E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2363
1.1406 1.1406 0.7001 0.7098 0.7098 0.6111 0.5075 0.5075 0.2797 0.2797
0.2600 0.2600 0.2041 0.2041 0.1870 0.1870 0.1684 0.1684 0.1345 0.1004
0.1004 0.1004 0.1096 0.0878 0.0878 0.0652 0.0652 0.0358 0.0264 0.0218
0.0218 0.0199 0.0077 0.0012 0.0016 0.0008 0.0008 0.0003 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -373949.30437851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2724.09506809
PAW double counting = 8802184.23740306 -8825504.55175789
entropy T*S EENTRO = 0.02402299
eigenvalues EBANDS = -3282680.16666247
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3257220.06382787 eV
energy without entropy = -3257220.08785086 energy(sigma->0) = -3257220.07183553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 3968
total energy-change (2. order) : 0.2051065E+07 (-0.2222139E+05)
number of electron 743.2368681 magnetization
augmentation part 49.9127816 magnetization
Broyden mixing:
rms(total) = 0.17920E+03 rms(broyden)= 0.17920E+03
rms(prec ) = 0.18483E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2354
1.1223 1.1223 0.6999 0.7287 0.7287 0.6097 0.4917 0.4917 0.3087 0.2575
0.2575 0.2039 0.2039 0.2166 0.1868 0.1868 0.1684 0.1684 0.1345 0.1454
0.1454 0.1004 0.1004 0.1004 0.1096 0.0878 0.0878 0.0652 0.0652 0.0358
0.0264 0.0218 0.0218 0.0077 0.0012 0.0016 0.0003 0.0008 0.0008 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -374257.10235973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2739.24430916
PAW double counting = 9373615.85637239 -9397128.49964255
entropy T*S EENTRO = 0.01993006
eigenvalues EBANDS = -1231129.76756695
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1206154.64648076 eV
energy without entropy = -1206154.66641082 energy(sigma->0) = -1206154.65312411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 4092
total energy-change (2. order) :-0.1049585E+08 (-0.1032494E+07)
number of electron 806.9117851 magnetization
augmentation part 78.3131656 magnetization
Broyden mixing:
rms(total) = 0.19478E+03 rms(broyden)= 0.19467E+03
rms(prec ) = 0.19874E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2293
1.1292 1.1292 0.7000 0.7226 0.7226 0.6053 0.5008 0.5008 0.2996 0.2470
0.2470 0.2336 0.2039 0.2039 0.1871 0.1871 0.1684 0.1684 0.1345 0.1375
0.1375 0.1004 0.1004 0.1004 0.1096 0.0878 0.0878 0.0652 0.0652 0.0358
0.0264 0.0218 0.0218 0.0077 0.0012 0.0012 0.0016 0.0003 0.0008 0.0008
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -374269.12034345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2708.87698909
PAW double counting = 9381933.95819075 -9405453.35272642
entropy T*S EENTRO = 0.00747281
eigenvalues EBANDS = -11726934.46155111
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11702008.48949147 eV
energy without entropy =-11702008.49696427 energy(sigma->0) =-11702008.49198240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 3592
total energy-change (2. order) : 0.9952448E+07 (-0.3547256E+05)
number of electron 726.8854573 magnetization
augmentation part 23.9093997 magnetization
Broyden mixing:
rms(total) = 0.17789E+03 rms(broyden)= 0.17782E+03
rms(prec ) = 0.18338E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2304
1.1412 1.1412 0.7005 0.7368 0.7368 0.6425 0.5283 0.5283 0.3131 0.3131
0.2802 0.2802 0.2041 0.2041 0.1860 0.1860 0.1682 0.1682 0.1345 0.1004
0.1004 0.1096 0.1004 0.0878 0.0878 0.0944 0.0652 0.0652 0.0720 0.0720
0.0358 0.0264 0.0218 0.0218 0.0101 0.0077 0.0012 0.0016 0.0008 0.0008
0.0003 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -373778.44152511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2789.49481214
PAW double counting = 9749929.26423528 -9773215.30562296
entropy T*S EENTRO = 0.02305358
eigenvalues EBANDS = -1775290.86425124
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1749560.22682146 eV
energy without entropy = -1749560.24987504 energy(sigma->0) = -1749560.23450598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.4002319E+06 (-0.2779706E+05)
number of electron 688.4366169 magnetization
augmentation part 13.0742526 magnetization
Broyden mixing:
rms(total) = 0.18048E+03 rms(broyden)= 0.18048E+03
rms(prec ) = 0.18609E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2365
1.1411 1.1411 0.7010 0.7407 0.7407 0.6282 0.4948 0.4948 0.4100 0.4100
0.2930 0.2783 0.2783 0.2040 0.2040 0.1852 0.1852 0.1681 0.1681 0.1701
0.1345 0.1004 0.1004 0.1004 0.1172 0.1096 0.0878 0.0878 0.0652 0.0652
0.0358 0.0264 0.0348 0.0218 0.0218 0.0088 0.0077 0.0012 0.0016 0.0003
0.0008 0.0008 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -372565.27057033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2652.84877670
PAW double counting = 10366195.99401118-10389148.68350545
entropy T*S EENTRO = 0.02259138
eigenvalues EBANDS = -1376468.87174704
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1349328.35796670 eV
energy without entropy = -1349328.38055808 energy(sigma->0) = -1349328.36549716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 3688
total energy-change (2. order) :-0.1917687E+09 (-0.3066860E+05)
number of electron 721.1080228 magnetization
augmentation part 17.2860384 magnetization
Broyden mixing:
rms(total) = 0.18311E+03 rms(broyden)= 0.18311E+03
rms(prec ) = 0.18909E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2410
1.1429 1.1429 0.7003 0.7462 0.7462 0.6629 0.5411 0.5411 0.3234 0.3571
0.3571 0.3141 0.3141 0.3229 0.2040 0.2040 0.1856 0.1856 0.1681 0.1681
0.1345 0.1004 0.1004 0.1004 0.1233 0.1386 0.1097 0.0878 0.0878 0.0652
0.0652 0.0358 0.0264 0.0357 0.0218 0.0218 0.0088 0.0077 0.0012 0.0016
0.0008 0.0008 0.0003 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -371559.83744728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2595.38263038
PAW double counting = 10457896.81322720-10480552.11522305
entropy T*S EENTRO = 0.00016932
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 3712
total energy-change (2. order) : 0.1825048E+09 (-0.3163757E+07)
number of electron 709.4555465 magnetization
augmentation part 84.7563437 magnetization
Broyden mixing:
rms(total) = 0.18827E+03 rms(broyden)= 0.18826E+03
rms(prec ) = 0.19465E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1740
1.1411 1.1411 0.3953 0.3953 0.3355 0.3355 0.2866 0.2444 0.2702 0.2702
0.1931 0.1931 0.1603 0.1603 0.1223 0.1473 0.1217 0.1217 0.0923 0.0923
0.0884 0.0884 0.0853 0.0853 0.0754 0.0754 0.0608 0.0608 0.0414 0.0203
0.0203 0.0179 0.0080 0.0085 0.0012 0.0016 0.0003 0.0008 0.0008 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -371497.36554983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2630.50666723
PAW double counting = 10498271.88747147-10521034.62744202
entropy T*S EENTRO = 0.05488065
eigenvalues EBANDS = -10641638.53685632
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10613262.47835196 eV
energy without entropy =-10613262.53323261 energy(sigma->0) =-10613262.49664551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 3560
total energy-change (2. order) :-0.1098887E+10 (-0.1665288E+08)
number of electron 701.7813456 magnetization
augmentation part 64.0042004 magnetization
Broyden mixing:
rms(total) = 0.19159E+03 rms(broyden)= 0.19159E+03
rms(prec ) = 0.19724E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2072
1.7316 0.9954 0.7766 0.5062 0.5062 0.4686 0.4686 0.2678 0.2678 0.2329
0.2329 0.1632 0.1553 0.1553 0.1424 0.1424 0.1135 0.1131 0.1131 0.1153
0.1153 0.0905 0.0879 0.0879 0.0801 0.0801 0.0566 0.0566 0.0470 0.0408
0.0209 0.0209 0.0186 0.0086 0.0080 0.0012 0.0016 0.0008 0.0008 0.0003
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -369246.34491015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2606.77892614
PAW double counting = 8201905.94489350 -8226716.86192720
entropy T*S EENTRO = 0.00016958
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) : 0.1105981E+10 (-0.2773208E+05)
number of electron 783.4983589 magnetization
augmentation part 126.4734913 magnetization
Broyden mixing:
rms(total) = 0.15926E+03 rms(broyden)= 0.15925E+03
rms(prec ) = 0.16308E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2307
2.0764 1.0400 1.0531 0.5255 0.5255 0.5149 0.5149 0.3238 0.2851 0.2851
0.2525 0.2525 0.1655 0.1150 0.1112 0.1112 0.1530 0.1530 0.1464 0.1464
0.1156 0.1156 0.0877 0.0877 0.0913 0.0795 0.0795 0.0663 0.0663 0.0428
0.0229 0.0229 0.0196 0.0196 0.0087 0.0080 0.0012 0.0016 0.0008 0.0008
0.0006 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -372100.20464720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2723.26533595
PAW double counting = 9867567.43599144 -9895121.26852864
entropy T*S EENTRO = 0.00761607
eigenvalues EBANDS = -3542839.61854456
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3519764.78030008 eV
energy without entropy = -3519764.78791615 energy(sigma->0) = -3519764.78283877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 4056
total energy-change (2. order) : 0.2511521E+07 (-0.2462951E+05)
number of electron 894.1206407 magnetization
augmentation part 245.4929918 magnetization
Broyden mixing:
rms(total) = 0.13544E+03 rms(broyden)= 0.13543E+03
rms(prec ) = 0.13796E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2371
2.0760 1.1182 1.0645 0.5351 0.5351 0.5273 0.5273 0.3925 0.3925 0.2730
0.2730 0.2206 0.2206 0.1617 0.1580 0.1580 0.1424 0.1424 0.1144 0.1144
0.1123 0.1150 0.1150 0.0881 0.0878 0.0878 0.0812 0.0812 0.0610 0.0610
0.0412 0.0355 0.0205 0.0205 0.0200 0.0087 0.0080 0.0012 0.0016 0.0008
0.0008 0.0003 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -376346.69678279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2951.97813080
PAW double counting = 13098885.76828519-13128209.83526189
entropy T*S EENTRO = 0.00723526
eigenvalues EBANDS = -1025531.06675245
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1008244.24266902 eV
energy without entropy = -1008244.24990428 energy(sigma->0) = -1008244.24508078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 4268
total energy-change (2. order) :-0.2223695E+07 (-0.1442194E+05)
number of electron 869.6294240 magnetization
augmentation part 197.1606099 magnetization
Broyden mixing:
rms(total) = 0.14316E+03 rms(broyden)= 0.14316E+03
rms(prec ) = 0.14583E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2398
2.0768 1.0913 0.9057 0.5970 0.5970 0.5319 0.5319 0.3769 0.3769 0.3364
0.3089 0.3089 0.1841 0.1841 0.1917 0.1917 0.1721 0.1721 0.1152 0.1022
0.1022 0.1337 0.1337 0.1084 0.1084 0.0773 0.0773 0.0881 0.0881 0.0720
0.0427 0.0427 0.0390 0.0239 0.0239 0.0161 0.0086 0.0079 0.0012 0.0016
0.0008 0.0008 0.0006 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -380207.58957115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3118.13580049
PAW double counting = 13774952.02124830-13805111.08711991
entropy T*S EENTRO = -0.01426464
eigenvalues EBANDS = -3244696.39271445
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3231939.32414450 eV
energy without entropy = -3231939.30987986 energy(sigma->0) = -3231939.31938962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 4664
total energy-change (2. order) :-0.1014558E+08 (-0.1486133E+05)
number of electron 864.0851206 magnetization
augmentation part 221.5511553 magnetization
Broyden mixing:
rms(total) = 0.13492E+03 rms(broyden)= 0.13492E+03
rms(prec ) = 0.13733E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2582
1.8991 1.8991 1.1173 0.5872 0.5872 0.4325 0.4325 0.3961 0.3961 0.3295
0.2321 0.2321 0.1856 0.1856 0.0976 0.0976 0.1444 0.1274 0.1274 0.0924
0.0924 0.1037 0.0899 0.0784 0.0784 0.0705 0.0705 0.0535 0.0273 0.0273
0.0125 0.0125 0.0057 0.0031 0.0008 0.0014 0.0002 0.0008 0.0008 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -382988.12911830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3112.95375616
PAW double counting = 14656659.70164010-14687011.43839289
entropy T*S EENTRO = -0.01384647
eigenvalues EBANDS = -13387298.60758519
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13377519.93106971 eV
energy without entropy =-13377519.91722324 energy(sigma->0) =-13377519.92645422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 4136
total energy-change (2. order) :-0.4208288E+09 (-0.2236527E+05)
number of electron 806.6002402 magnetization
augmentation part 123.0907533 magnetization
Broyden mixing:
rms(total) = 0.14722E+03 rms(broyden)= 0.14722E+03
rms(prec ) = 0.15111E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2851
2.2285 2.2285 1.1076 0.6597 0.5862 0.5862 0.4545 0.4545 0.3938 0.3938
0.3305 0.2269 0.2269 0.1985 0.1985 0.0970 0.0970 0.1435 0.1261 0.1261
0.1040 0.0998 0.0911 0.0911 0.0763 0.0763 0.0702 0.0702 0.0575 0.0257
0.0257 0.0121 0.0121 0.0053 0.0028 0.0008 0.0014 0.0008 0.0008 0.0006
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -381186.98165689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3136.48035724
PAW double counting = 6969237.53113265 -7001989.45885626
entropy T*S EENTRO = -0.03664800
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 3068
total energy-change (2. order) : 0.2012003E+09 (-0.1036261E+07)
number of electron 790.5980892 magnetization
augmentation part 101.3032428 magnetization
Broyden mixing:
rms(total) = 0.14699E+03 rms(broyden)= 0.14699E+03
rms(prec ) = 0.15130E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2926
2.2549 2.2549 1.1003 0.4368 0.4368 0.5875 0.5875 0.5409 0.5261 0.5261
0.4176 0.3299 0.2466 0.2466 0.1905 0.1905 0.0977 0.0977 0.0763 0.0763
0.0751 0.0751 0.1450 0.1202 0.1202 0.0905 0.0905 0.1074 0.0937 0.0584
0.0262 0.0262 0.0127 0.0127 0.0054 0.0032 0.0008 0.0014 0.0002 0.0008
0.0008 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -385484.17096267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3205.08373709
PAW double counting = 4828902.11046016 -4864469.36274853
entropy T*S EENTRO = 0.00864271
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 3512
total energy-change (2. order) :-0.1991912E+09 (-0.4282241E+05)
number of electron 760.5863866 magnetization
augmentation part 91.9945738 magnetization
Broyden mixing:
rms(total) = 0.14879E+03 rms(broyden)= 0.14879E+03
rms(prec ) = 0.15333E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3048
2.2894 2.1857 1.1336 0.7306 0.7306 0.6186 0.5827 0.5827 0.4383 0.4383
0.3749 0.3749 0.3469 0.2339 0.2339 0.1919 0.1919 0.0963 0.0963 0.0760
0.0760 0.0797 0.0797 0.1481 0.1227 0.1227 0.0909 0.0909 0.1090 0.0895
0.0587 0.0263 0.0263 0.0130 0.0130 0.0055 0.0033 0.0008 0.0014 0.0002
0.0008 0.0008 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -386905.70941773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3241.75356070
PAW double counting = 5083775.88548818 -5120969.04529881
entropy T*S EENTRO = -0.04128112
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 3980
total energy-change (2. order) : 0.3537037E+09 (-0.3610094E+05)
number of electron 736.3503984 magnetization
augmentation part 80.6581530 magnetization
Broyden mixing:
rms(total) = 0.14841E+03 rms(broyden)= 0.14841E+03
rms(prec ) = 0.15329E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3196
2.2616 2.2616 1.1776 0.9436 0.9436 0.6036 0.6036 0.5289 0.5289 0.3953
0.3953 0.4228 0.4228 0.3095 0.2345 0.2345 0.1840 0.1840 0.0936 0.0936
0.1504 0.1262 0.1262 0.1114 0.0911 0.0911 0.0891 0.0766 0.0766 0.0749
0.0749 0.0587 0.0271 0.0271 0.0116 0.0116 0.0055 0.0031 0.0008 0.0014
0.0002 0.0008 0.0008 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -387565.13507339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3287.02374136
PAW double counting = 5999395.50821969 -6038085.07969551
entropy T*S EENTRO = -0.00605389
eigenvalues EBANDS = -78490617.31955381
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -78493579.40593868 eV
energy without entropy =-78493579.39988481 energy(sigma->0) =-78493579.40392072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 3736
total energy-change (2. order) : 0.7656616E+08 (-0.4978400E+05)
number of electron 845.9602662 magnetization
augmentation part 141.7150483 magnetization
Broyden mixing:
rms(total) = 0.14135E+03 rms(broyden)= 0.14134E+03
rms(prec ) = 0.14585E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3479
2.3361 2.2714 1.3971 0.8651 0.7106 0.6623 0.6623 0.5751 0.5751 0.3604
0.3604 0.3779 0.3779 0.2849 0.1824 0.1824 0.1812 0.1812 0.1634 0.1634
0.1212 0.1129 0.1129 0.0995 0.0661 0.1077 0.1077 0.0415 0.0415 0.0608
0.0608 0.0554 0.0379 0.0104 0.0047 0.0014 0.0008 0.0006 0.0000 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -388093.81101381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3321.67232052
PAW double counting = 6423803.78045048 -6462479.04640559
entropy T*S EENTRO = -0.01912724
eigenvalues EBANDS = -1923981.16336716
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1927422.98466595 eV
energy without entropy = -1927422.96553871 energy(sigma->0) = -1927422.97829020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 4124
total energy-change (2. order) :-0.4470050E+07 (-0.2586898E+05)
number of electron 851.6152802 magnetization
augmentation part 149.5496461 magnetization
Broyden mixing:
rms(total) = 0.13842E+03 rms(broyden)= 0.13842E+03
rms(prec ) = 0.14266E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3697
2.3360 2.2586 1.3986 1.3986 0.7833 0.7833 0.5786 0.5786 0.5574 0.5574
0.3518 0.3518 0.4155 0.4155 0.2830 0.1817 0.1817 0.1943 0.1943 0.1288
0.1165 0.1165 0.1557 0.1557 0.0967 0.1101 0.1101 0.0674 0.0674 0.0544
0.0444 0.0444 0.0390 0.0346 0.0098 0.0047 0.0014 0.0006 0.0007 0.0000
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -388471.19339731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3387.23868314
PAW double counting = 4861018.20964117 -4900601.44966006
entropy T*S EENTRO = -0.01994818
eigenvalues EBANDS = -6392811.06540355
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6397472.67760793 eV
energy without entropy = -6397472.65765975 energy(sigma->0) = -6397472.67095854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 4184
total energy-change (2. order) : 0.5824095E+07 (-0.2914000E+05)
number of electron 881.6749334 magnetization
augmentation part 163.1640843 magnetization
Broyden mixing:
rms(total) = 0.13130E+03 rms(broyden)= 0.13130E+03
rms(prec ) = 0.13537E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3870
2.3588 2.2093 1.7774 1.3982 0.8678 0.8678 0.6299 0.6299 0.5646 0.5646
0.5046 0.3385 0.3385 0.3900 0.3900 0.2936 0.1590 0.1847 0.1847 0.1890
0.1890 0.1173 0.1173 0.1553 0.1553 0.0921 0.1093 0.1093 0.0677 0.0677
0.0554 0.0436 0.0436 0.0386 0.0352 0.0096 0.0048 0.0014 0.0007 0.0006
0.0000 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -391467.20583041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3443.42316985
PAW double counting = 3953583.59555659 -3993962.14278938
entropy T*S EENTRO = -0.01794140
eigenvalues EBANDS = -564981.11695978
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -573377.86231767 eV
energy without entropy = -573377.84437627 energy(sigma->0) = -573377.85633721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 4240
total energy-change (2. order) :-0.2066155E+07 (-0.2660444E+05)
number of electron 840.3779462 magnetization
augmentation part 92.3333729 magnetization
Broyden mixing:
rms(total) = 0.14585E+03 rms(broyden)= 0.14585E+03
rms(prec ) = 0.15080E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3961
2.5229 2.2037 1.8275 1.4070 0.8546 0.8546 0.6203 0.6203 0.6096 0.6096
0.3663 0.3663 0.4673 0.4673 0.4165 0.4165 0.3013 0.1996 0.1996 0.1972
0.1972 0.1055 0.1055 0.1143 0.1143 0.1606 0.1241 0.1241 0.0881 0.0697
0.0697 0.0451 0.0451 0.0469 0.0512 0.0261 0.0094 0.0050 0.0014 0.0006
0.0006 0.0000 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -396507.39166518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.34513724
PAW double counting = 3577424.34852225 -3618834.86586894
entropy T*S EENTRO = -0.01198641
eigenvalues EBANDS = -2625190.27767077
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2639533.25105496 eV
energy without entropy = -2639533.23906854 energy(sigma->0) = -2639533.24705949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 4116
total energy-change (2. order) :-0.1655923E+07 (-0.3302854E+05)
number of electron 808.3448236 magnetization
augmentation part 89.2270053 magnetization
Broyden mixing:
rms(total) = 0.14396E+03 rms(broyden)= 0.14396E+03
rms(prec ) = 0.14883E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4022
2.5275 2.2045 1.8329 1.4078 0.8605 0.8605 0.6877 0.6877 0.5614 0.5614
0.5694 0.5694 0.3245 0.3245 0.4146 0.3860 0.3860 0.2166 0.2984 0.1933
0.1933 0.2020 0.2020 0.1304 0.1304 0.0859 0.1412 0.1412 0.1109 0.1109
0.0629 0.0669 0.0669 0.0430 0.0430 0.0374 0.0346 0.0094 0.0051 0.0014
0.0006 0.0007 0.0000 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -397840.16188644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3570.73474867
PAW double counting = 3682432.13385273 -3724602.23920854
entropy T*S EENTRO = 0.02529578
eigenvalues EBANDS = -4279022.26321508
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4295456.16793602 eV
energy without entropy = -4295456.19323180 energy(sigma->0) = -4295456.17636795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 3812
total energy-change (2. order) : 0.1581262E+07 (-0.3226689E+05)
number of electron 795.1191390 magnetization
augmentation part 80.4731296 magnetization
Broyden mixing:
rms(total) = 0.14202E+03 rms(broyden)= 0.14202E+03
rms(prec ) = 0.14708E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4547
2.5389 2.2396 1.8729 1.4462 0.8023 0.8023 0.8273 0.8273 0.7268 0.7268
0.5428 0.5428 0.5395 0.3158 0.3158 0.4249 0.3800 0.3800 0.2744 0.2139
0.2139 0.1393 0.1393 0.1489 0.1352 0.1352 0.0756 0.0756 0.1134 0.0565
0.0565 0.0577 0.0299 0.0299 0.0192 0.0162 0.0057 0.0005 0.0000 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -397767.26146890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3572.34841882
PAW double counting = 3690915.32407678 -3733417.17494131
entropy T*S EENTRO = 0.04316128
eigenvalues EBANDS = -2697503.16119698
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2714194.27947345 eV
energy without entropy = -2714194.32263473 energy(sigma->0) = -2714194.29386055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 4284
total energy-change (2. order) : 0.7104238E+06 (-0.3071358E+05)
number of electron 784.9221812 magnetization
augmentation part 68.0951297 magnetization
Broyden mixing:
rms(total) = 0.14925E+03 rms(broyden)= 0.14925E+03
rms(prec ) = 0.15444E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4940
2.5459 2.2242 2.0358 2.0358 1.4630 0.7926 0.7926 0.7983 0.7983 0.7093
0.7093 0.5452 0.5452 0.5274 0.3154 0.3154 0.4202 0.3726 0.3726 0.2532
0.2049 0.2049 0.1954 0.1388 0.1388 0.0747 0.0747 0.1305 0.1305 0.1176
0.0498 0.0498 0.0513 0.0370 0.0370 0.0222 0.0163 0.0056 0.0005 0.0000
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -397314.36965806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3494.02751618
PAW double counting = 3068902.43902945 -3109986.28217021
entropy T*S EENTRO = -0.01825020
eigenvalues EBANDS = -1988871.88500950
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2003770.48606547 eV
energy without entropy = -2003770.46781527 energy(sigma->0) = -2003770.47998207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 3224
total energy-change (2. order) :-0.9699421E+07 (-0.3041492E+05)
number of electron 828.2583299 magnetization
augmentation part 97.8501281 magnetization
Broyden mixing:
rms(total) = 0.13443E+03 rms(broyden)= 0.13443E+03
rms(prec ) = 0.13910E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4935
2.5772 2.2039 2.0410 2.0410 1.4017 0.7942 0.7942 0.8033 0.8033 0.6625
0.6625 0.6184 0.6184 0.4983 0.4983 0.2472 0.2472 0.3850 0.3850 0.3629
0.2695 0.1758 0.1758 0.1450 0.1450 0.1694 0.1694 0.1858 0.0745 0.0736
0.1178 0.1077 0.1077 0.0279 0.0332 0.0332 0.0461 0.0184 0.0053 0.0008
0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -394912.12337913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3424.72317921
PAW double counting = 2306411.38897878 -2347353.17503546
entropy T*S EENTRO = 0.02295083
eigenvalues EBANDS = -11690768.32384920
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11703191.88467811 eV
energy without entropy =-11703191.90762893 energy(sigma->0) =-11703191.89232838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 3940
total energy-change (2. order) :-0.5031766E+07 (-0.3501209E+05)
number of electron 777.0122821 magnetization
augmentation part 48.6221482 magnetization
Broyden mixing:
rms(total) = 0.17041E+03 rms(broyden)= 0.17040E+03
rms(prec ) = 0.17495E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4829
2.5895 2.1917 2.0441 2.0441 1.3481 0.7938 0.7938 0.8303 0.8303 0.6620
0.6620 0.6183 0.6183 0.4844 0.4844 0.3955 0.3955 0.3680 0.1741 0.1741
0.2062 0.2062 0.2552 0.1746 0.1746 0.2217 0.1567 0.1567 0.0891 0.0775
0.1181 0.1117 0.1117 0.0290 0.0305 0.0305 0.0439 0.0439 0.0185 0.0052
0.0002 0.0000 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -397681.10373763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3483.09541256
PAW double counting = 1886586.56468274 -1926730.33986604
entropy T*S EENTRO = 0.02089010
eigenvalues EBANDS = -16720621.71015305
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16734957.87029446 eV
energy without entropy =-16734957.89118456 energy(sigma->0) =-16734957.87725783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 4664
total energy-change (2. order) :-0.7134117E+09 (-0.3304065E+05)
number of electron 771.6747840 magnetization
augmentation part 25.3825827 magnetization
Broyden mixing:
rms(total) = 0.18653E+03 rms(broyden)= 0.18653E+03
rms(prec ) = 0.19137E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4798
2.6051 2.1831 2.0296 2.0296 1.3390 0.7786 0.7786 0.8255 0.8255 0.6911
0.6911 0.5991 0.5991 0.4698 0.4698 0.4094 0.4094 0.2506 0.2506 0.3455
0.2994 0.1997 0.1997 0.1426 0.1624 0.1624 0.2051 0.2051 0.1663 0.1663
0.0742 0.0742 0.1206 0.1076 0.1017 0.0268 0.0326 0.0326 0.0286 0.0169
0.0055 0.0009 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -398213.72048240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3444.60509342
PAW double counting = 1928810.16023331 -1969217.54650413
entropy T*S EENTRO = -0.03030802
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 3920
total energy-change (2. order) :-0.3872639E+10 (-0.1682065E+10)
number of electron 835.1632418 magnetization
augmentation part 150.8195137 magnetization
Broyden mixing:
rms(total) = 0.21614E+03 rms(broyden)= 0.21598E+03
rms(prec ) = 0.21784E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5159
2.6323 2.1291 2.0198 2.0198 1.5434 0.7879 0.7879 0.7166 0.7166 0.7165
0.5866 0.5866 0.6013 0.6013 0.2402 0.2402 0.4109 0.3796 0.3796 0.1448
0.1716 0.1716 0.2878 0.2878 0.1860 0.1860 0.2128 0.2128 0.0602 0.0602
0.1046 0.1046 0.1146 0.1146 0.0854 0.0268 0.0043 0.0000 0.0008 0.0039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -397848.86193719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3440.14953412
PAW double counting = 2009498.41079445 -2049758.05716394
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 2848
total energy-change (2. order) : 0.4602493E+10 (-0.6554049E+05)
number of electron 971.3408386 magnetization
augmentation part 55.7420895 magnetization
Broyden mixing:
rms(total) = 0.25744E+03 rms(broyden)= 0.25736E+03
rms(prec ) = 0.26165E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5086
2.6323 2.1280 2.0240 2.0240 1.5824 0.8043 0.8043 0.6852 0.6852 0.7035
0.6110 0.6110 0.5903 0.5903 0.2721 0.2721 0.3944 0.3944 0.3875 0.3875
0.2120 0.2120 0.1679 0.1679 0.2855 0.0789 0.1939 0.1939 0.0636 0.0636
0.1041 0.1041 0.1121 0.1121 0.1085 0.0295 0.0444 0.0089 0.0045 0.0000
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -399392.05070982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3572.15201203
PAW double counting = 1917404.26608324 -1958095.83009899
entropy T*S EENTRO = 0.01182061
eigenvalues EBANDS = -276865.67314051
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293371.52155658 eV
energy without entropy = -293371.53337719 energy(sigma->0) = -293371.52549679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 3432
total energy-change (2. order) :-0.3111599E+06 (-0.2519351E+05)
number of electron 864.7571846 magnetization
augmentation part 43.8384772 magnetization
Broyden mixing:
rms(total) = 0.33179E+03 rms(broyden)= 0.33178E+03
rms(prec ) = 0.33462E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4981
2.6449 2.1398 2.0113 2.0113 1.5286 0.7943 0.7943 0.7525 0.7525 0.7886
0.5600 0.5600 0.5597 0.5597 0.2887 0.2887 0.4409 0.3670 0.3670 0.3881
0.3003 0.2107 0.2107 0.1627 0.1627 0.0972 0.0972 0.0798 0.1939 0.0394
0.1610 0.1237 0.1237 0.1025 0.0892 0.0892 0.0447 0.0135 0.0135 0.0043
0.0000 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -399516.22089816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.34072825
PAW double counting = 1890835.90600613 -1931753.19363584
entropy T*S EENTRO = -0.03357704
eigenvalues EBANDS = -587833.77344325
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -604531.37234304 eV
energy without entropy = -604531.33876600 energy(sigma->0) = -604531.36115069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 3352
total energy-change (2. order) :-0.1433368E+07 (-0.2181775E+05)
number of electron 815.0936374 magnetization
augmentation part 50.9526623 magnetization
Broyden mixing:
rms(total) = 0.20443E+03 rms(broyden)= 0.20442E+03
rms(prec ) = 0.20821E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4947
2.6480 2.1537 1.9856 1.9856 1.4675 0.8313 0.8313 0.8713 0.7512 0.7512
0.5672 0.5672 0.5537 0.5537 0.2931 0.2931 0.4373 0.4077 0.1445 0.1445
0.2051 0.2051 0.1582 0.1582 0.3224 0.3224 0.3054 0.2495 0.2495 0.0816
0.0447 0.1474 0.1085 0.1085 0.1102 0.1102 0.0881 0.0312 0.0042 0.0000
0.0007 0.0149 0.0075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -399108.47858247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3598.85261329
PAW double counting = 1903004.20271475 -1943870.23951750
entropy T*S EENTRO = -0.00655594
eigenvalues EBANDS = -2021529.73889922
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2037899.80575023 eV
energy without entropy = -2037899.79919429 energy(sigma->0) = -2037899.80356491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 3944
total energy-change (2. order) : 0.3471578E+06 (-0.2703024E+05)
number of electron 751.7669312 magnetization
augmentation part 23.4293608 magnetization
Broyden mixing:
rms(total) = 0.20428E+03 rms(broyden)= 0.20428E+03
rms(prec ) = 0.20839E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4956
2.6501 2.1758 1.9864 1.9864 1.4677 0.8379 0.8379 0.7270 0.7270 0.7509
0.6071 0.6071 0.5598 0.5598 0.2824 0.2824 0.4622 0.4622 0.3913 0.3913
0.2073 0.3086 0.3086 0.2958 0.2174 0.2174 0.1142 0.2480 0.1485 0.1485
0.0799 0.0449 0.1519 0.1289 0.0877 0.0877 0.1020 0.0905 0.0354 0.0045
0.0000 0.0007 0.0092 0.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -399703.31764673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3504.27381839
PAW double counting = 2275571.61197449 -2316358.96454486
entropy T*S EENTRO = -0.00725546
eigenvalues EBANDS = -1673761.19207132
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1690741.99324862 eV
energy without entropy = -1690741.98599316 energy(sigma->0) = -1690741.99083013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 4380
total energy-change (2. order) :-0.1148240E+08 (-0.5425087E+06)
number of electron 828.8909423 magnetization
augmentation part 126.9656309 magnetization
Broyden mixing:
rms(total) = 0.66598E+03 rms(broyden)= 0.66598E+03
rms(prec ) = 0.66676E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5300
2.6386 2.1727 2.0204 2.0204 1.5367 1.0160 1.0160 0.8709 0.6810 0.6810
0.5334 0.5334 0.4694 0.4694 0.4838 0.3208 0.3208 0.3591 0.3591 0.3883
0.3635 0.2099 0.2099 0.1584 0.1584 0.2711 0.1309 0.1309 0.1230 0.1230
0.1170 0.1011 0.0733 0.0457 0.0457 0.0183 0.0183 0.0086 0.0017 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -398739.85067667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3400.15664027
PAW double counting = 2398812.72705188 -2439450.18416532
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13157173.97114564
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13173145.51981863 eV
energy without entropy =-13173145.51981863 energy(sigma->0) =-13173145.51981863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 2680
total energy-change (2. order) : 0.1237837E+08 (-0.3668331E+05)
number of electron 866.7297038 magnetization
augmentation part 69.8180240 magnetization
Broyden mixing:
rms(total) = 0.17838E+03 rms(broyden)= 0.17837E+03
rms(prec ) = 0.18249E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5506
2.6360 2.1659 2.1659 2.0337 1.3972 1.3972 0.9627 0.9627 0.9742 0.6364
0.6364 0.5477 0.5477 0.4845 0.4845 0.4843 0.3859 0.3859 0.3951 0.3172
0.3172 0.1668 0.1668 0.2057 0.2057 0.3258 0.2600 0.1277 0.1277 0.1210
0.1210 0.1176 0.0953 0.0729 0.0468 0.0468 0.0184 0.0184 0.0081 0.0020
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -397876.16214641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3196.77771729
PAW double counting = 3123216.75775499 -3155524.55859693
entropy T*S EENTRO = 0.00845469
eigenvalues EBANDS = -787794.54342239
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -794776.11776189 eV
energy without entropy = -794776.12621658 energy(sigma->0) = -794776.12058012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 2704
total energy-change (2. order) :-0.4667925E+07 (-0.2078004E+05)
number of electron 796.1865855 magnetization
augmentation part 58.5900025 magnetization
Broyden mixing:
rms(total) = 0.15846E+03 rms(broyden)= 0.15846E+03
rms(prec ) = 0.16282E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5480
2.6365 2.1551 2.1551 2.1098 1.4147 1.4147 0.9739 0.9739 1.0004 0.6366
0.6366 0.5717 0.5717 0.4778 0.4778 0.4579 0.4579 0.3331 0.3331 0.4091
0.3369 0.3369 0.3251 0.2197 0.2197 0.1533 0.1533 0.1302 0.1302 0.1279
0.1279 0.0475 0.0475 0.1242 0.1242 0.0960 0.0741 0.0179 0.0179 0.0076
0.0012 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -401394.37534186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3096.32644026
PAW double counting = 5184592.94471117 -5213180.89718036
entropy T*S EENTRO = -0.01625222
eigenvalues EBANDS = -5455820.70350474
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5462701.11865089 eV
energy without entropy = -5462701.10239867 energy(sigma->0) = -5462701.11323348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 2736
total energy-change (2. order) :-0.3774773E+08 (-0.4767981E+05)
number of electron 788.0878644 magnetization
augmentation part 51.2373271 magnetization
Broyden mixing:
rms(total) = 0.37460E+03 rms(broyden)= 0.37460E+03
rms(prec ) = 0.37665E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5549
2.6410 2.2484 2.1777 2.0558 1.6013 1.6013 1.0053 1.0053 0.9256 0.6546
0.6546 0.5585 0.5585 0.5560 0.5560 0.4712 0.4712 0.4207 0.3200 0.3200
0.3787 0.3787 0.2135 0.2135 0.3260 0.2771 0.1534 0.1534 0.1309 0.1309
0.1178 0.1178 0.1135 0.0969 0.0737 0.0496 0.0496 0.0352 0.0208 0.0172
0.0082 0.0020 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -400007.96958829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3011.48915905
PAW double counting = 5891073.81585127 -5919878.00363599
entropy T*S EENTRO = 0.03669950
eigenvalues EBANDS = -43204631.50493149
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43210426.53396909 eV
energy without entropy =-43210426.57066859 energy(sigma->0) =-43210426.54620226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 2808
total energy-change (2. order) : 0.3901215E+08 (-0.2225579E+05)
number of electron 800.9211131 magnetization
augmentation part 47.3030840 magnetization
Broyden mixing:
rms(total) = 0.21743E+03 rms(broyden)= 0.21743E+03
rms(prec ) = 0.22142E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5638
2.6386 2.2814 2.1834 2.0691 1.7663 1.6129 1.0187 1.0187 0.8866 0.7092
0.7092 0.6040 0.6040 0.5799 0.5799 0.4293 0.4293 0.4403 0.4403 0.4453
0.4119 0.3455 0.3455 0.3230 0.2121 0.2121 0.1536 0.1536 0.2361 0.1271
0.1271 0.1192 0.1192 0.1160 0.0967 0.0738 0.0509 0.0509 0.0401 0.0187
0.0187 0.0081 0.0018 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -403176.65810354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2999.51316084
PAW double counting = 5886198.51550538 -5913110.68356667
entropy T*S EENTRO = -0.00966348
eigenvalues EBANDS = -4191196.15631497
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4198279.87650558 eV
energy without entropy = -4198279.86684209 energy(sigma->0) = -4198279.87328442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 3076
total energy-change (2. order) :-0.6481879E+08 (-0.1635235E+06)
number of electron 780.0954226 magnetization
augmentation part 52.5907877 magnetization
Broyden mixing:
rms(total) = 0.43454E+03 rms(broyden)= 0.43452E+03
rms(prec ) = 0.43710E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5748
2.6138 2.4015 2.1944 1.9389 1.9389 1.1640 1.1640 0.7882 0.7882 0.6771
0.6771 0.5840 0.5840 0.6276 0.6276 0.5617 0.4445 0.4261 0.4261 0.2260
0.2260 0.1616 0.1616 0.2534 0.2534 0.1964 0.1964 0.1250 0.1250 0.0587
0.0587 0.0341 0.0714 0.0714 0.0613 0.0474 0.0206 0.0110 0.0010 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -403821.03588677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3045.28545794
PAW double counting = 5801138.96932943 -5827870.67477581
entropy T*S EENTRO = 0.01163089
eigenvalues EBANDS = -69009566.38611883
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69017068.22788629 eV
energy without entropy =-69017068.23951718 energy(sigma->0) =-69017068.23176326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.6415874E+08 (-0.3079565E+07)
number of electron 939.5460173 magnetization
augmentation part 206.5583855 magnetization
Broyden mixing:
rms(total) = 0.24027E+03 rms(broyden)= 0.24023E+03
rms(prec ) = 0.24263E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5743
2.6204 2.3618 2.1141 1.9637 1.9637 1.1806 1.1806 0.7878 0.7878 0.7663
0.6632 0.6632 0.6274 0.6274 0.5631 0.5631 0.4868 0.4868 0.4011 0.4011
0.2239 0.2239 0.1593 0.1593 0.2731 0.2199 0.1926 0.1926 0.1233 0.1233
0.0580 0.0580 0.0752 0.0752 0.0332 0.0583 0.0499 0.0212 0.0109 0.0011
0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -395807.03822215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2736.75815953
PAW double counting = 6699614.85255760 -6719451.14496128
entropy T*S EENTRO = 0.01990760
eigenvalues EBANDS = -4865424.12520921
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4858325.07529105 eV
energy without entropy = -4858325.09519864 energy(sigma->0) = -4858325.08192691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 2756
total energy-change (2. order) :-0.3492561E+07 (-0.2273011E+05)
number of electron 815.7266539 magnetization
augmentation part 148.5878818 magnetization
Broyden mixing:
rms(total) = 0.23429E+03 rms(broyden)= 0.23429E+03
rms(prec ) = 0.23754E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5716
2.6222 2.3611 2.1221 1.9844 1.9844 1.0903 1.0903 1.0368 0.8005 0.8005
0.6994 0.6994 0.6394 0.6394 0.5787 0.5616 0.4569 0.4569 0.4425 0.3162
0.3162 0.3299 0.1610 0.1610 0.2055 0.2055 0.1306 0.1306 0.1832 0.1832
0.1664 0.0874 0.0874 0.0527 0.0527 0.0348 0.0632 0.0419 0.0135 0.0135
0.0023 0.0023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -388851.65477411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2920.31709910
PAW double counting = 6359531.83311851 -6380803.30168717
entropy T*S EENTRO = 0.02139029
eigenvalues EBANDS = -8363689.30214437
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8350886.48452089 eV
energy without entropy = -8350886.50591119 energy(sigma->0) = -8350886.49165099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.1176998E+10 (-0.1163915E+10)
number of electron 799.4049470 magnetization
augmentation part 145.2342587 magnetization
Broyden mixing:
rms(total) = 0.38634E+03 rms(broyden)= 0.38615E+03
rms(prec ) = 0.38896E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5634
2.6246 2.3610 2.1631 1.9783 1.9783 1.0999 1.0999 1.0171 0.8576 0.8576
0.6903 0.6903 0.6479 0.6479 0.5649 0.5649 0.4686 0.4686 0.4703 0.3292
0.3292 0.1636 0.1636 0.2988 0.2076 0.2076 0.1357 0.1357 0.1847 0.1847
0.1646 0.0900 0.0900 0.0517 0.0517 0.0354 0.0578 0.0501 0.0161 0.0125
0.0125 0.0016 0.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -387243.04653081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2754.18442160
PAW double counting = 6709658.98986509 -6730677.60637479
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 2932
total energy-change (2. order) : 0.1141465E+10 (-0.3951474E+05)
number of electron 740.5373323 magnetization
augmentation part 128.3932218 magnetization
Broyden mixing:
rms(total) = 0.21459E+03 rms(broyden)= 0.21437E+03
rms(prec ) = 0.22075E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5573
2.6243 2.3467 2.1671 1.9847 1.9847 1.1307 1.0797 1.0797 0.8368 0.8368
0.6720 0.6720 0.6582 0.6582 0.5439 0.5439 0.4754 0.4754 0.4701 0.3601
0.2962 0.2962 0.2692 0.2692 0.2025 0.2025 0.1721 0.1465 0.1844 0.1844
0.1199 0.1199 0.0565 0.0565 0.0755 0.0755 0.0339 0.0596 0.0449 0.0259
0.0132 0.0105 0.0010 0.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -386970.00978156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2781.43944584
PAW double counting = 6842946.59964913 -6863841.09013342
entropy T*S EENTRO = 0.02430903
eigenvalues EBANDS = -43899275.66590711
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43884353.09994124 eV
energy without entropy =-43884353.12425027 energy(sigma->0) =-43884353.10804425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 4232
total energy-change (2. order) : 0.7478565E+07 (-0.4963818E+06)
number of electron 784.1199631 magnetization
augmentation part 172.0273274 magnetization
Broyden mixing:
rms(total) = 0.20694E+03 rms(broyden)= 0.20654E+03
rms(prec ) = 0.21352E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5643
2.6034 2.3508 2.2114 1.9683 1.9683 1.4896 0.9080 0.9080 0.6665 0.6665
0.6416 0.6416 0.5639 0.5639 0.5116 0.5116 0.3916 0.3916 0.3223 0.3223
0.2912 0.2028 0.2028 0.1372 0.1372 0.2036 0.2036 0.1404 0.0625 0.0625
0.0891 0.0748 0.0748 0.0294 0.0183 0.0124 0.0124 0.0034 0.0034 0.0090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -385829.91766106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2663.21425868
PAW double counting = 6490462.42957043 -6511405.52509926
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -36421684.01833517
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36405788.20899162 eV
energy without entropy =-36405788.21478952 energy(sigma->0) =-36405788.21092425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.3287403E+08 (-0.1542138E+06)
number of electron 769.6745450 magnetization
augmentation part 190.0769230 magnetization
Broyden mixing:
rms(total) = 0.21970E+03 rms(broyden)= 0.21948E+03
rms(prec ) = 0.22832E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5567
2.6188 2.3485 2.2062 1.9867 1.9867 1.4895 0.9098 0.9098 0.6891 0.6891
0.6486 0.6486 0.5663 0.5663 0.5120 0.5120 0.3668 0.3668 0.2401 0.2401
0.3268 0.3268 0.2914 0.1364 0.1364 0.2255 0.2255 0.1427 0.0640 0.0640
0.0753 0.0753 0.0849 0.0581 0.0157 0.0157 0.0086 0.0231 0.0206 0.0018
0.0052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -382989.97326496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2714.97017954
PAW double counting = 6272005.72470180 -6292718.78133950
entropy T*S EENTRO = 0.01952579
eigenvalues EBANDS = -3550779.30936084
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3531761.74708130 eV
energy without entropy = -3531761.76660709 energy(sigma->0) = -3531761.75358990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 3784
total energy-change (2. order) :-0.1272860E+09 (-0.1168871E+09)
number of electron 773.2525100 magnetization
augmentation part 188.5702110 magnetization
Broyden mixing:
rms(total) = 0.26443E+03 rms(broyden)= 0.26439E+03
rms(prec ) = 0.26997E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5451
2.6148 2.3530 2.1709 2.0133 2.0133 1.4829 0.9099 0.9099 0.6885 0.6885
0.6433 0.6433 0.5675 0.5675 0.5057 0.5057 0.3705 0.3705 0.2530 0.2530
0.3366 0.3366 0.2844 0.1394 0.1394 0.2129 0.2129 0.1395 0.1132 0.0601
0.0601 0.0775 0.0775 0.0438 0.0438 0.0128 0.0128 0.0089 0.0349 0.0036
0.0036 0.0168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -383048.70464970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2653.77907839
PAW double counting = 6363865.45278987 -6384817.13473199
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 3224
total energy-change (2. order) : 0.1293226E+09 (-0.6370811E+05)
number of electron 744.8904998 magnetization
augmentation part 159.1912632 magnetization
Broyden mixing:
rms(total) = 0.26503E+03 rms(broyden)= 0.26500E+03
rms(prec ) = 0.27439E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5346
2.6143 2.3539 2.1955 2.0119 2.0119 1.4860 0.9100 0.9100 0.6666 0.6666
0.6531 0.6531 0.5675 0.5675 0.4994 0.4994 0.2795 0.2795 0.3779 0.3779
0.3184 0.3184 0.2849 0.1311 0.1311 0.2095 0.2095 0.0866 0.0866 0.1393
0.1217 0.0823 0.0823 0.0449 0.0449 0.0286 0.0347 0.0105 0.0105 0.0008
0.0077 0.0077 0.0164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -382981.61935641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2663.19150370
PAW double counting = 6112930.10530191 -6133810.70956206
entropy T*S EENTRO = 0.02518888
eigenvalues EBANDS = -1513955.33313476
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1495148.73758188 eV
energy without entropy = -1495148.76277076 energy(sigma->0) = -1495148.74597817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 2732
total energy-change (2. order) :-0.1885293E+09 (-0.1871895E+06)
number of electron 704.4564653 magnetization
augmentation part 101.3609741 magnetization
Broyden mixing:
rms(total) = 0.31775E+03 rms(broyden)= 0.31773E+03
rms(prec ) = 0.32780E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5265
2.6108 2.3611 2.1867 2.0177 2.0177 1.5015 0.9137 0.9137 0.6943 0.6943
0.6463 0.6463 0.5679 0.5679 0.5038 0.5038 0.3740 0.3740 0.3332 0.3332
0.2577 0.2577 0.2969 0.2150 0.2150 0.1333 0.1333 0.1180 0.1180 0.1301
0.0456 0.0456 0.0832 0.0832 0.0597 0.0597 0.0636 0.0102 0.0098 0.0098
0.0035 0.0035 0.0165 0.0367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -382954.37223657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2631.51472851
PAW double counting = 6154708.59827365 -6175689.55026949
entropy T*S EENTRO = 0.02263069
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 3868
total energy-change (2. order) :-0.2660351E+09 (-0.4021017E+09)
number of electron 832.0344394 magnetization
augmentation part 256.5746903 magnetization
Broyden mixing:
rms(total) = 0.23609E+03 rms(broyden)= 0.23597E+03
rms(prec ) = 0.24114E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5318
2.6250 2.3667 2.2398 1.9295 1.6190 1.0891 0.9013 0.9013 0.7056 0.7056
0.5689 0.5414 0.5414 0.4341 0.4341 0.3919 0.3919 0.3932 0.2770 0.2770
0.2882 0.2882 0.1574 0.1574 0.2015 0.1737 0.1737 0.1061 0.0675 0.0675
0.0440 0.0440 0.0467 0.0355 0.0265 0.0265 0.0133 0.0127 0.0011 0.0055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -382839.60964573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.32416034
PAW double counting = 6161741.86047366 -6182715.75317700
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 3392
total energy-change (2. order) :-0.4607887E+08 (-0.4844408E+09)
number of electron 851.4586323 magnetization
augmentation part 223.2430232 magnetization
Broyden mixing:
rms(total) = 0.59172E+04 rms(broyden)= 0.59171E+04
rms(prec ) = 0.59175E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5189
2.6243 2.3666 2.2413 1.9325 1.6170 1.0889 0.9024 0.9024 0.7058 0.7058
0.5416 0.5416 0.5683 0.4338 0.4338 0.3924 0.3924 0.2733 0.2733 0.3922
0.1596 0.1596 0.2885 0.2885 0.2044 0.1681 0.1681 0.0723 0.0723 0.1065
0.0420 0.0420 0.0466 0.0368 0.0279 0.0279 0.0133 0.0127 0.0055 0.0011
0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -375759.82793930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2590.69000393
PAW double counting = 5068473.57893318 -5089889.03379679
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 2864
total energy-change (2. order) : 0.4657450E+09 (-0.4546644E+05)
number of electron 797.5842232 magnetization
augmentation part 277.1924641 magnetization
Broyden mixing:
rms(total) = 0.29422E+04 rms(broyden)= 0.29422E+04
rms(prec ) = 0.29428E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5076
2.6249 2.3614 2.2408 1.9325 1.6162 1.0992 0.9050 0.9050 0.7051 0.7051
0.5435 0.5435 0.5584 0.4312 0.4312 0.3930 0.3930 0.4000 0.2759 0.2759
0.2879 0.2879 0.1713 0.1713 0.2089 0.1648 0.1648 0.1059 0.0708 0.0708
0.0419 0.0419 0.0489 0.0398 0.0297 0.0297 0.0122 0.0129 0.0089 0.0026
0.0009 0.0034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -375593.07078139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2635.52705974
PAW double counting = 5018070.62805907 -5038061.59422975
entropy T*S EENTRO = 0.01984833
eigenvalues EBANDS = -36420536.28600788
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36393479.17357502 eV
energy without entropy =-36393479.19342335 energy(sigma->0) =-36393479.18019113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 3112
total energy-change (2. order) : 0.3175971E+08 (-0.3232789E+05)
number of electron 812.0671226 magnetization
augmentation part 290.6319351 magnetization
Broyden mixing:
rms(total) = 0.81632E+03 rms(broyden)= 0.81631E+03
rms(prec ) = 0.81918E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4987
2.6202 2.3534 2.2556 1.9693 1.6137 1.1026 0.8918 0.8918 0.6975 0.6975
0.5549 0.5549 0.5581 0.4135 0.4135 0.4079 0.3730 0.3730 0.2963 0.2963
0.3011 0.3011 0.1421 0.1376 0.1376 0.1760 0.1516 0.1516 0.0955 0.0955
0.1005 0.0609 0.0609 0.0602 0.0377 0.0227 0.0227 0.0212 0.0139 0.0117
0.0047 0.0007 0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -374813.85993275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2556.36263355
PAW double counting = 4888979.28068111 -4908811.82263668
entropy T*S EENTRO = 0.00977002
eigenvalues EBANDS = -4661680.58982986
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4633765.01683777 eV
energy without entropy = -4633765.02660778 energy(sigma->0) = -4633765.02009444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 3684
total energy-change (2. order) :-0.7372795E+11 (-0.7348258E+11)
number of electron 886.5894909 magnetization
augmentation part 280.8051541 magnetization
Broyden mixing:
rms(total) = 0.21007E+04 rms(broyden)= 0.21007E+04
rms(prec ) = 0.21012E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4925
2.6185 2.3537 2.2555 1.9736 1.6287 1.0953 0.8968 0.8968 0.6995 0.6995
0.5518 0.5518 0.5509 0.3090 0.3090 0.4048 0.4057 0.4057 0.3736 0.3736
0.3151 0.3151 0.1588 0.1588 0.1905 0.1800 0.1800 0.1199 0.1199 0.1016
0.0664 0.0664 0.0577 0.0577 0.0638 0.0460 0.0330 0.0248 0.0248 0.0134
0.0131 0.0050 0.0027 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -384333.20395074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2652.72615095
PAW double counting = 5030448.25184650 -5052345.88041404
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 2608
total energy-change (2. order) : 0.7372458E+11 (-0.3670724E+06)
number of electron 866.7650453 magnetization
augmentation part 229.3131704 magnetization
Broyden mixing:
rms(total) = 0.16007E+04 rms(broyden)= 0.16007E+04
rms(prec ) = 0.16019E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4620
2.5090 2.2271 2.1328 1.7575 1.2540 0.8989 0.8989 0.5986 0.5986 0.6160
0.4790 0.4790 0.4789 0.3172 0.3172 0.3808 0.3808 0.2350 0.2350 0.3025
0.2679 0.1344 0.1344 0.1168 0.1363 0.1363 0.0687 0.0687 0.0440 0.0440
0.0568 0.0568 0.0386 0.0386 0.0128 0.0129 0.0049 0.0049 0.0007 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -382588.24245271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2748.91650313
PAW double counting = 5353508.39568899 -5348081.67705595
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -8045059.59301009
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7999466.59205185 eV
energy without entropy = -7999466.59784976 energy(sigma->0) = -7999466.59398449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 2840
total energy-change (2. order) :-0.1588681E+07 (-0.3908230E+05)
number of electron 744.4947885 magnetization
augmentation part 200.7842903 magnetization
Broyden mixing:
rms(total) = 0.88486E+03 rms(broyden)= 0.88486E+03
rms(prec ) = 0.88742E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4624
2.5135 2.2183 2.1565 1.7585 1.2582 0.8959 0.8959 0.5985 0.5985 0.5883
0.5883 0.4745 0.4745 0.3241 0.3241 0.3949 0.3949 0.2342 0.2342 0.3398
0.2810 0.2810 0.1509 0.1509 0.1459 0.1459 0.0694 0.0572 0.0572 0.0748
0.0748 0.0433 0.0433 0.0410 0.0332 0.0127 0.0134 0.0065 0.0065 0.0007
0.0034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -388452.58894723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2739.50877031
PAW double counting = 5972179.33521177 -5994249.70404138
entropy T*S EENTRO = -0.03940042
eigenvalues EBANDS = -9600370.05862858
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9588147.94455867 eV
energy without entropy = -9588147.90515824 energy(sigma->0) = -9588147.93142519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 2864
total energy-change (2. order) :-0.1403980E+10 (-0.1364808E+10)
number of electron 842.4758910 magnetization
augmentation part 278.7975546 magnetization
Broyden mixing:
rms(total) = 0.85580E+03 rms(broyden)= 0.85579E+03
rms(prec ) = 0.85812E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4789
2.5146 2.2509 2.1504 1.7727 1.2572 0.9357 0.9357 0.7306 0.7306 0.6233
0.5694 0.5694 0.3222 0.3222 0.4591 0.4591 0.4676 0.4114 0.3405 0.3405
0.2383 0.2383 0.1796 0.1796 0.2877 0.1581 0.1581 0.0561 0.0561 0.0464
0.0708 0.0708 0.0421 0.0421 0.0456 0.0360 0.0126 0.0131 0.0071 0.0071
0.0007 0.0033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -391675.02848738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2640.21384633
PAW double counting = 4222079.93030952 -4243945.75859140
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 3028
total energy-change (2. order) : 0.1412534E+10 (-0.3085277E+05)
number of electron 899.3309781 magnetization
augmentation part 379.9530939 magnetization
Broyden mixing:
rms(total) = 0.98006E+03 rms(broyden)= 0.98005E+03
rms(prec ) = 0.98128E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4733
2.5181 2.2384 2.1620 1.7698 1.2492 0.9535 0.9535 0.7727 0.7727 0.6276
0.5562 0.5562 0.3362 0.3362 0.4582 0.4582 0.4594 0.4299 0.3304 0.3304
0.3338 0.1820 0.1820 0.1997 0.1997 0.1918 0.1918 0.1026 0.1026 0.0538
0.0524 0.0524 0.0392 0.0392 0.0485 0.0356 0.0356 0.0130 0.0130 0.0061
0.0061 0.0007 0.0034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -394157.92975171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2924.12993182
PAW double counting = 2634985.09702863 -2658221.00108621
entropy T*S EENTRO = 0.00047756
eigenvalues EBANDS = -1039535.55345492
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1033999.65437796 eV
energy without entropy = -1033999.65485552 energy(sigma->0) = -1033999.65453715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 2860
total energy-change (2. order) :-0.2072538E+08 (-0.5097184E+05)
number of electron 799.6297004 magnetization
augmentation part 281.5100665 magnetization
Broyden mixing:
rms(total) = 0.10164E+04 rms(broyden)= 0.10164E+04
rms(prec ) = 0.10178E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4634
2.5163 2.2624 2.1445 1.7960 1.2501 0.9644 0.9644 0.7517 0.7517 0.6252
0.5475 0.5475 0.3476 0.3476 0.4590 0.4590 0.4676 0.4140 0.3268 0.3268
0.3396 0.1976 0.1976 0.2039 0.2039 0.1768 0.1768 0.0888 0.0888 0.0576
0.0561 0.0561 0.0634 0.0286 0.0349 0.0349 0.0348 0.0348 0.0128 0.0130
0.0068 0.0068 0.0007 0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -394054.21764168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2982.41166096
PAW double counting = 2628890.62454577 -2652037.28161618
entropy T*S EENTRO = 0.00433748
eigenvalues EBANDS = -21765165.74827545
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21759378.60451223 eV
energy without entropy =-21759378.60884971 energy(sigma->0) =-21759378.60595806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 3072
total energy-change (2. order) :-0.7788479E+09 (-0.1886787E+07)
number of electron 760.4333255 magnetization
augmentation part 235.3945764 magnetization
Broyden mixing:
rms(total) = 0.10707E+04 rms(broyden)= 0.10706E+04
rms(prec ) = 0.10724E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3975
2.3534 2.0549 1.8984 0.9809 0.7811 0.7811 0.6968 0.6968 0.5600 0.5600
0.5440 0.3437 0.3437 0.4230 0.4230 0.3535 0.3535 0.2336 0.1615 0.1615
0.1750 0.1171 0.1415 0.1415 0.1214 0.1214 0.0538 0.0538 0.0494 0.0465
0.0465 0.0358 0.0241 0.0160 0.0160 0.0138 0.0079 0.0079 0.0010 0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -393719.89991939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2893.30406148
PAW double counting = 2513689.13273972 -2537435.33051714
entropy T*S EENTRO = 0.01086088
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 2664
total energy-change (2. order) : 0.6778154E+09 (-0.4324932E+05)
number of electron 830.9973097 magnetization
augmentation part 272.3223701 magnetization
Broyden mixing:
rms(total) = 0.10525E+04 rms(broyden)= 0.10525E+04
rms(prec ) = 0.10542E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3971
2.3506 2.0560 1.8964 1.0053 0.8182 0.8182 0.7067 0.7067 0.6226 0.6226
0.5135 0.4506 0.4506 0.3404 0.3404 0.3385 0.3385 0.1701 0.1701 0.2263
0.1869 0.1626 0.1626 0.1062 0.1180 0.1180 0.0915 0.0915 0.0477 0.0477
0.0412 0.0412 0.0340 0.0340 0.0141 0.0113 0.0113 0.0081 0.0081 0.0008
0.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -394230.63598623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2927.37912664
PAW double counting = 3377502.05088013 -3401644.11169335
entropy T*S EENTRO = -0.02955867
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 3876
total energy-change (2. order) :-0.1519307E+09 (-0.3155653E+07)
number of electron 765.9788566 magnetization
augmentation part 187.9076161 magnetization
Broyden mixing:
rms(total) = 0.11975E+04 rms(broyden)= 0.11973E+04
rms(prec ) = 0.11995E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3864
2.3514 2.0711 1.8873 1.0102 0.8151 0.8151 0.6279 0.6279 0.6708 0.6708
0.5274 0.3431 0.3431 0.4460 0.3657 0.3403 0.3403 0.2743 0.1595 0.1595
0.1258 0.1681 0.1681 0.1743 0.1191 0.1191 0.0971 0.0971 0.0506 0.0506
0.0423 0.0423 0.0291 0.0291 0.0139 0.0135 0.0113 0.0113 0.0064 0.0064
0.0013 0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 301165.00505506
-Hartree energ DENC = -392523.83649836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2996.33440229
PAW double counting = 3124845.55393204 -3148853.01620021
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| ERROR FEXCP: supplied Exchange-correletion table |
| is too small, maximal index : 4111 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------