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 2025.01.18 14:58:11
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.77
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
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 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 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
POTCAR: PAW_PBE N 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 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
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 = 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 = 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
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 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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
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 O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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!!)
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 0.997 0.368 0.269- 92 1.62 26 2.24 51 2.37 3 2.37 14 2.37 2 2.37
2 0.997 0.436 0.186- 26 1.44 4 2.37 52 2.37 13 2.37 1 2.37
3 0.247 0.368 0.352- 32 2.37 1 2.37 49 2.37 20 2.37
4 0.247 0.436 0.102- 47 2.37 2 2.37 50 2.37 35 2.37
5 0.702 0.919 0.848-
6 0.781 0.202 0.081- 8 0.42 101 0.57 41 2.32 91 2.50
7 0.097 0.609 0.650- 163 1.38
8 0.777 0.194 0.059- 6 0.42 101 0.97 41 2.15 91 2.34
9 0.909 0.244 0.334- 118 1.48 70 1.98 11 2.14 165 2.18 59 2.20 24 2.30 80 2.64
10 0.464 0.764 0.505- 116 1.17 148 1.57
11 0.163 0.216 0.315- 70 1.38 104 1.64 72 1.75 57 1.98 9 2.14
12 0.473 0.593 0.453- 164 1.92 117 2.07
13 0.997 0.504 0.269- 21 1.60 26 1.62 15 2.37 63 2.37 2 2.37 71 2.42
14 0.997 0.301 0.186- 16 2.37 64 2.37 1 2.37 92 2.59
15 0.247 0.504 0.352- 164 1.69 55 2.01 20 2.37 61 2.37 13 2.37
16 0.247 0.301 0.102- 35 2.37 14 2.37 62 2.37
17 0.997 0.368 0.602- 30 2.37 19 2.37 67 2.37 18 2.37
18 0.997 0.436 0.519- 29 2.37 20 2.37 68 2.37 17 2.37
19 0.247 0.368 0.686- 17 2.37 65 2.37 48 2.37 36 2.37
20 0.247 0.436 0.436- 154 1.16 15 2.37 66 2.37 18 2.37 3 2.37
21 0.850 0.533 0.222- 13 1.60 71 2.27 63 2.43
22 0.555 0.174 0.400- 59 1.95 103 2.07 24 2.12 72 2.13 57 2.52
23 0.220 0.030 0.496-
24 0.829 0.172 0.388- 165 1.34 70 1.84 103 1.91 22 2.12 59 2.22 9 2.30
25 0.838 0.217 0.647- 106 1.71 27 2.00 75 2.16 40 2.26
26 0.994 0.447 0.271- 2 1.44 13 1.62 1 2.24
27 0.049 0.236 0.584- 25 2.00 106 2.01 30 2.15
28 0.049 0.528 0.806- 45 2.27 31 2.59
29 0.997 0.504 0.602- 18 2.37 31 2.37 79 2.37
30 0.997 0.301 0.519- 27 2.15 17 2.37 32 2.37 80 2.37
31 0.247 0.504 0.686- 163 2.15 77 2.37 29 2.37 36 2.37 28 2.59
32 0.247 0.301 0.436- 157 0.49 142 1.62 3 2.37 30 2.37 78 2.37
33 0.997 0.368 0.936- 161 2.05 46 2.37 83 2.37 35 2.37 34 2.37
34 0.997 0.436 0.852- 161 1.56 45 2.37 84 2.37 36 2.37 33 2.37
35 0.247 0.368 0.019- 16 2.37 33 2.37 81 2.37 4 2.37
36 0.247 0.436 0.769- 34 2.37 82 2.37 31 2.37 19 2.37
37 0.309 0.718 0.175- 114 0.64 121 1.60
38 0.571 0.165 0.743- 74 1.34 100 1.48 88 1.66 99 1.82 40 2.38
39 0.482 0.618 0.118-
40 0.876 0.171 0.758- 99 1.50 86 1.64 106 1.96 25 2.26 38 2.38 74 2.40
41 0.954 0.223 0.973- 108 1.26 91 1.76 8 2.15 6 2.32 43 2.46
42 0.752 0.596 0.613-
43 0.259 0.247 0.959- 89 1.80 56 2.37 41 2.46 54 2.50
44 0.042 0.674 0.859-
45 0.997 0.504 0.936- 28 2.27 34 2.37 47 2.37 95 2.37
46 0.997 0.301 0.852- 33 2.37 48 2.37 96 2.37
47 0.247 0.504 0.019- 4 2.37 45 2.37 93 2.37
48 0.247 0.301 0.769- 46 2.37 94 2.37 19 2.37 73 2.59
49 0.497 0.368 0.269- 3 2.37 51 2.37 62 2.37 50 2.37 92 2.58
50 0.497 0.436 0.186- 4 2.37 52 2.37 61 2.37 49 2.37 55 2.43
51 0.747 0.368 0.352- 92 1.29 80 2.37 1 2.37 49 2.37 68 2.37
52 0.747 0.436 0.102- 95 2.37 50 2.37 2 2.37 83 2.37
53 0.984 0.728 0.534-
54 0.274 0.196 0.083- 56 0.34 107 0.83 89 2.42 43 2.50
55 0.379 0.507 0.247- 61 0.99 15 2.01 50 2.43
56 0.283 0.191 0.065- 54 0.34 107 1.15 89 2.22 43 2.37
57 0.403 0.239 0.325- 11 1.98 59 2.00 98 2.03 72 2.13 22 2.52
58 0.796 0.667 0.339- 152 1.24 119 1.56
59 0.646 0.216 0.316- 98 1.52 22 1.95 57 2.00 9 2.20 24 2.22
60 0.096 0.588 0.479- 164 2.19
61 0.497 0.504 0.269- 55 0.99 15 2.37 63 2.37 50 2.37
62 0.497 0.301 0.186- 16 2.37 64 2.37 49 2.37
63 0.747 0.504 0.352- 68 2.37 61 2.37 13 2.37 21 2.43
64 0.747 0.301 0.102- 83 2.37 62 2.37 14 2.37
65 0.497 0.368 0.602- 111 1.14 78 2.37 19 2.37 67 2.37 66 2.37
66 0.497 0.436 0.519- 154 1.45 77 2.37 20 2.37 68 2.37 65 2.37
67 0.747 0.368 0.686- 17 2.37 65 2.37 96 2.37 84 2.37
68 0.747 0.436 0.436- 63 2.37 18 2.37 66 2.37 51 2.37
69 0.075 0.040 0.757-
70 0.052 0.188 0.360- 11 1.38 165 1.47 104 1.63 72 1.84 24 1.84 9 1.98
71 0.098 0.551 0.154- 21 2.27 13 2.42
72 0.283 0.181 0.382- 109 1.56 11 1.75 70 1.84 57 2.13 22 2.13
73 0.349 0.229 0.683- 100 1.84 105 2.13 88 2.37 75 2.40 48 2.59
74 0.624 0.121 0.758- 38 1.34 113 1.74 88 2.26 40 2.40
75 0.593 0.235 0.592- 127 1.61 100 2.11 25 2.16 78 2.33 73 2.40
76 0.517 0.526 0.829- 93 1.87 90 2.21 82 2.59
77 0.497 0.504 0.602- 66 2.37 31 2.37 79 2.37
78 0.497 0.301 0.519- 142 1.56 111 1.84 75 2.33 65 2.37 32 2.37 80 2.37
79 0.747 0.504 0.686- 29 2.37 77 2.37 84 2.37
80 0.747 0.301 0.436- 118 1.23 51 2.37 78 2.37 30 2.37 9 2.64
81 0.497 0.368 0.936- 94 2.37 83 2.37 35 2.37 82 2.37
82 0.497 0.436 0.852- 93 2.37 84 2.37 36 2.37 81 2.37 76 2.59
83 0.747 0.368 0.019- 64 2.37 33 2.37 81 2.37 52 2.37
84 0.747 0.436 0.769- 34 2.37 82 2.37 79 2.37 67 2.37
85 0.706 0.809 0.030-
86 0.084 0.170 0.738- 106 1.41 40 1.64 105 1.66 88 2.18
87 0.886 0.616 0.968-
88 0.360 0.155 0.749- 38 1.66 105 1.80 100 1.88 86 2.18 74 2.26 73 2.37
89 0.469 0.221 0.976- 102 1.08 43 1.80 56 2.22 91 2.35 54 2.42
90 0.471 0.597 0.878- 76 2.21
91 0.751 0.250 0.955- 41 1.76 8 2.34 89 2.35 6 2.50
92 0.815 0.344 0.294- 51 1.29 1 1.62 49 2.58 14 2.59
93 0.497 0.504 0.936- 156 1.47 76 1.87 82 2.37 95 2.37 47 2.37
94 0.497 0.301 0.852- 81 2.37 48 2.37 96 2.37
95 0.747 0.504 0.019- 52 2.37 45 2.37 93 2.37
96 0.747 0.301 0.769- 46 2.37 94 2.37 67 2.37
97 0.389 0.979 0.973-
98 0.529 0.192 0.255- 122 1.18 59 1.52 57 2.03
99 0.734 0.201 0.792- 123 1.14 40 1.50 38 1.82
100 0.495 0.179 0.663- 38 1.48 73 1.84 88 1.88 75 2.11
101 0.762 0.207 0.114- 6 0.57 8 0.97
102 0.536 0.188 0.980- 89 1.08
103 0.727 0.219 0.457- 24 1.91 22 2.07
104 0.025 0.185 0.261- 128 1.20 70 1.63 11 1.64
105 0.228 0.202 0.789- 129 1.15 86 1.66 88 1.80 73 2.13
106 0.015 0.182 0.661- 86 1.41 25 1.71 40 1.96 27 2.01
107 0.273 0.218 0.118- 54 0.83 56 1.15
108 0.041 0.186 0.979- 41 1.26
109 0.222 0.186 0.472- 72 1.56
110 0.285 0.963 0.710-
111 0.576 0.360 0.546- 65 1.14 78 1.84
112 0.638 0.729 0.771-
113 0.684 0.069 0.710- 141 1.22 74 1.74
114 0.316 0.728 0.210- 37 0.64
115 0.425 0.689 0.402- 117 1.08
116 0.389 0.776 0.446- 10 1.17
117 0.375 0.654 0.401- 115 1.08 12 2.07
118 0.790 0.268 0.391- 80 1.23 9 1.48
119 0.717 0.621 0.304- 58 1.56
120 0.430 0.650 0.668-
121 0.136 0.687 0.171- 37 1.60
122 0.427 0.182 0.204- 98 1.18
123 0.703 0.215 0.856- 99 1.14
124 0.358 0.149 0.554-
125 0.682 0.184 0.187-
126 0.466 0.166 0.891-
127 0.622 0.190 0.535- 75 1.61
128 0.932 0.177 0.205- 104 1.20
129 0.211 0.215 0.855- 105 1.15
130 0.868 0.150 0.539-
131 0.174 0.190 0.186-
132 0.965 0.163 0.891-
133 0.115 0.175 0.526-
134 0.663 0.854 0.582-
135 0.434 0.850 0.963-
136 0.218 0.745 0.880-
137 0.441 0.947 0.730-
138 0.048 0.659 0.093-
139 0.228 0.853 0.117-
140 0.587 0.786 0.407-
141 0.822 0.056 0.683- 113 1.22
142 0.315 0.277 0.519- 78 1.56 32 1.62
143 0.258 0.082 0.562-
144 0.770 0.909 0.072-
145 0.992 0.783 0.969-
146 0.499 0.862 0.611-
147 0.470 0.355 0.406-
148 0.526 0.728 0.572- 10 1.57
149 0.221 0.773 0.279-
150 0.517 0.761 0.402-
151 0.782 0.002 0.016-
152 0.639 0.660 0.332- 58 1.24
153 0.621 0.605 0.771-
154 0.358 0.456 0.470- 20 1.16 66 1.45
155 0.506 0.234 0.159-
156 0.387 0.464 0.956- 93 1.47
157 0.238 0.289 0.457- 32 0.49
158 0.279 0.893 0.181-
159 0.168 0.959 0.920-
160 0.995 0.793 0.109-
161 0.991 0.386 0.814- 34 1.56 33 2.05
162 0.310 0.032 0.159-
163 0.221 0.574 0.638- 7 1.38 31 2.15
164 0.299 0.551 0.412- 15 1.69 12 1.92 60 2.19
165 0.947 0.194 0.434- 24 1.34 70 1.47 9 2.18
-----------------------------------------------------------------------------
| |
| 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 orthorhombic cell.
ALAT = 7.7338600000
B/A-ratio = 2.1213223410
C/A-ratio = 3.6809200063
Lattice vectors:
A1 = ( -7.7338600000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 16.4060100000)
A3 = ( 0.0000000000, 28.4677200000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The 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 : 3612.0351
direct lattice vectors reciprocal lattice vectors
7.733860000 0.000000000 0.000000000 0.129301539 0.000000000 0.000000000
0.000000000 28.467720000 0.000000000 0.000000000 0.035127506 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
7.733860000 28.467720000 16.406010000 0.129301539 0.035127506 0.060953273
position of ions in fractional coordinates (direct lattice)
0.997486840 0.368459530 0.268916460
0.997486840 0.436377340 0.185583120
0.247486840 0.368459530 0.352249790
0.247486840 0.436377340 0.102249790
0.701732450 0.918959840 0.847596650
0.780536620 0.201560000 0.081301690
0.097329920 0.608527490 0.649718970
0.776571710 0.193894140 0.059152380
0.908825020 0.243530780 0.333567400
0.463638870 0.763726660 0.504899990
0.162666680 0.215878340 0.315252600
0.472509400 0.592796580 0.453490230
0.997486840 0.504295140 0.268916460
0.997486840 0.300541730 0.185583120
0.247486840 0.504295140 0.352249790
0.247486840 0.300541730 0.102249790
0.997486840 0.368459530 0.602249790
0.997486840 0.436377340 0.518916460
0.247486840 0.368459530 0.685583120
0.247486840 0.436377340 0.435583120
0.850428430 0.532956120 0.221510890
0.555299550 0.173935270 0.399522330
0.220131440 0.030321380 0.496138920
0.828728670 0.172417400 0.387955960
0.838113190 0.216613160 0.646902440
0.994178630 0.447239890 0.271451260
0.048568180 0.236416780 0.584400580
0.048770240 0.528256380 0.805707590
0.997486840 0.504295140 0.602249790
0.997486840 0.300541730 0.518916460
0.247486840 0.504295140 0.685583120
0.247486840 0.300541730 0.435583120
0.997486840 0.368459530 0.935583120
0.997486840 0.436377340 0.852249790
0.247486840 0.368459530 0.018916460
0.247486840 0.436377340 0.768916460
0.308801830 0.718107750 0.174996610
0.570690780 0.165393740 0.742565810
0.482369240 0.618497520 0.118133980
0.875981710 0.170948640 0.758346460
0.954034020 0.223482840 0.972747030
0.751848790 0.595924890 0.612794610
0.258921020 0.246650760 0.958569960
0.041910530 0.673668080 0.859097360
0.997486840 0.504295140 0.935583120
0.997486840 0.300541730 0.852249790
0.247486840 0.504295140 0.018916460
0.247486840 0.300541730 0.768916460
0.497486840 0.368459530 0.268916460
0.497486840 0.436377340 0.185583120
0.747486840 0.368459530 0.352249790
0.747486840 0.436377340 0.102249790
0.983786490 0.728018100 0.533527640
0.274163530 0.196298980 0.083215550
0.378593880 0.507315240 0.246688190
0.283385980 0.190961110 0.065023040
0.403018480 0.239322670 0.324652740
0.796368710 0.666868060 0.338981230
0.646234450 0.215995460 0.315836830
0.095847890 0.587714150 0.479363280
0.497486840 0.504295140 0.268916460
0.497486840 0.300541730 0.185583120
0.747486840 0.504295140 0.352249790
0.747486840 0.300541730 0.102249790
0.497486840 0.368459530 0.602249790
0.497486840 0.436377340 0.518916460
0.747486840 0.368459530 0.685583120
0.747486840 0.436377340 0.435583120
0.074671340 0.039685710 0.756922850
0.051939240 0.188049110 0.360111040
0.097921810 0.550628790 0.154325830
0.283331590 0.180533520 0.381827630
0.348883420 0.229469910 0.682786980
0.624218870 0.121427300 0.758419550
0.592769060 0.235287090 0.592411030
0.516624930 0.526141500 0.828586500
0.497486840 0.504295140 0.602249790
0.497486840 0.300541730 0.518916460
0.747486840 0.504295140 0.685583120
0.747486840 0.300541730 0.435583120
0.497486840 0.368459530 0.935583120
0.497486840 0.436377340 0.852249790
0.747486840 0.368459530 0.018916460
0.747486840 0.436377340 0.768916460
0.705743980 0.809086520 0.030429100
0.084089560 0.170094340 0.737854020
0.885982960 0.616459150 0.967935760
0.360090010 0.155348970 0.748805470
0.469292640 0.221295430 0.976367650
0.471118470 0.597315490 0.878170850
0.751370240 0.249659520 0.954798940
0.815333700 0.344436080 0.293774200
0.497486840 0.504295140 0.935583120
0.497486840 0.300541730 0.852249790
0.747486840 0.504295140 0.018916460
0.747486840 0.300541730 0.768916460
0.388990090 0.979405890 0.973428040
0.528879350 0.191566710 0.254641750
0.734075320 0.201342670 0.792382530
0.494527510 0.179399630 0.663303820
0.762242850 0.206771620 0.113730180
0.535608220 0.187979680 0.979722060
0.727040250 0.218622100 0.457375890
0.025218480 0.184934570 0.261465580
0.227565520 0.201991830 0.789084590
0.015435130 0.181780940 0.660720740
0.272558350 0.217678900 0.117738720
0.040764650 0.186063290 0.979181460
0.221623790 0.185860290 0.471587130
0.285185630 0.962577140 0.710218740
0.576028330 0.359591090 0.545809540
0.638129910 0.728760140 0.770941130
0.684278370 0.069401180 0.710149040
0.316456420 0.727608000 0.210020280
0.424993370 0.688998810 0.402087940
0.389459010 0.775884250 0.446103700
0.375269510 0.653629720 0.401284790
0.790354210 0.267822850 0.390939410
0.716622650 0.620675000 0.303674970
0.430134220 0.649860910 0.668125070
0.136158670 0.687378970 0.171062270
0.427254510 0.181707770 0.203649300
0.703353050 0.215166450 0.856188490
0.357589020 0.148611060 0.553502040
0.681957290 0.184149570 0.187049650
0.466312830 0.165704250 0.891266560
0.621808130 0.189874160 0.535037940
0.932410580 0.177005460 0.204797960
0.210690240 0.214547120 0.855382750
0.867818480 0.150017910 0.539064650
0.174431760 0.190470120 0.185517330
0.965093540 0.162765900 0.891138220
0.114575970 0.174577330 0.526264830
0.663390470 0.853697550 0.582288420
0.433962630 0.850161620 0.962570400
0.218493700 0.744739870 0.879938570
0.440785020 0.947064060 0.729935750
0.047841120 0.658960490 0.093116040
0.228118980 0.852501470 0.116589800
0.587340960 0.785611330 0.407197360
0.821880580 0.055946180 0.682585910
0.315413790 0.276614940 0.519365380
0.258063320 0.081532720 0.561540190
0.770350360 0.908763050 0.071657150
0.992084420 0.783319340 0.969217500
0.499350460 0.862158740 0.610888320
0.470442620 0.354793740 0.405869100
0.526007630 0.728421370 0.572357550
0.221033740 0.772772910 0.278680040
0.517386730 0.761059690 0.401675600
0.781846120 0.001901010 0.015808580
0.639200120 0.660171450 0.331671340
0.620915190 0.605146880 0.771072980
0.357655330 0.455669330 0.470115840
0.506161150 0.233741760 0.159029520
0.387375240 0.463811600 0.955604330
0.238483530 0.288806440 0.457306850
0.279469120 0.893151400 0.180630430
0.167632740 0.958734700 0.920356720
0.994643450 0.793394350 0.109259920
0.990849350 0.386079950 0.814298050
0.309919710 0.032384930 0.158547250
0.221300750 0.574340910 0.638166570
0.299105920 0.550674760 0.412248170
0.947019040 0.194364480 0.433908410
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
----------------------------------------------------------------------------------------
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)
0.064650769 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.035127506 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.060953273 0.000000000 0.000000000 1.000000000
Length of vectors
0.064650769 0.035127506 0.060953273
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
0.064651 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 2 k-points in BZ NKDIM = 2 number of bands NBANDS= 381
number of dos NEDOS = 301 number of ions NIONS = 165
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 448000
max r-space proj IRMAX = 2377 max aug-charges IRDMAX= 4346
dimension x,y,z NGX = 40 NGY = 140 NGZ = 80
dimension x,y,z NGXF= 80 NGYF= 280 NGZF= 160
support grid NGXF= 80 NGYF= 280 NGZF= 160
ions per type = 97 24 38 2 4
NGX,Y,Z is equivalent to a cutoff of 8.60, 8.18, 8.11 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.20, 16.35, 16.21 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. 12.61 46.42 26.75*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -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= -0.137E-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 16.00 1.00 14.00 12.01
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 596.0000 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 = 0.66E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 21.89 147.73
Fermi-wavevector in a.u.,A,eV,Ry = 0.897924 1.696830 10.969936 0.806268
Thomas-Fermi vector in A = 2.020569
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 83
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 : 3612.04
direct lattice vectors reciprocal lattice vectors
7.733860000 0.000000000 0.000000000 0.129301539 0.000000000 0.000000000
0.000000000 28.467720000 0.000000000 0.000000000 0.035127506 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
7.733860000 28.467720000 16.406010000 0.129301539 0.035127506 0.060953273
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.06465077 0.00000000 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)
0.99748684 0.36845953 0.26891646
0.99748684 0.43637734 0.18558312
0.24748684 0.36845953 0.35224979
0.24748684 0.43637734 0.10224979
0.70173245 0.91895984 0.84759665
0.78053662 0.20156000 0.08130169
0.09732992 0.60852749 0.64971897
0.77657171 0.19389414 0.05915238
0.90882502 0.24353078 0.33356740
0.46363887 0.76372666 0.50489999
0.16266668 0.21587834 0.31525260
0.47250940 0.59279658 0.45349023
0.99748684 0.50429514 0.26891646
0.99748684 0.30054173 0.18558312
0.24748684 0.50429514 0.35224979
0.24748684 0.30054173 0.10224979
0.99748684 0.36845953 0.60224979
0.99748684 0.43637734 0.51891646
0.24748684 0.36845953 0.68558312
0.24748684 0.43637734 0.43558312
0.85042843 0.53295612 0.22151089
0.55529955 0.17393527 0.39952233
0.22013144 0.03032138 0.49613892
0.82872867 0.17241740 0.38795596
0.83811319 0.21661316 0.64690244
0.99417863 0.44723989 0.27145126
0.04856818 0.23641678 0.58440058
0.04877024 0.52825638 0.80570759
0.99748684 0.50429514 0.60224979
0.99748684 0.30054173 0.51891646
0.24748684 0.50429514 0.68558312
0.24748684 0.30054173 0.43558312
0.99748684 0.36845953 0.93558312
0.99748684 0.43637734 0.85224979
0.24748684 0.36845953 0.01891646
0.24748684 0.43637734 0.76891646
0.30880183 0.71810775 0.17499661
0.57069078 0.16539374 0.74256581
0.48236924 0.61849752 0.11813398
0.87598171 0.17094864 0.75834646
0.95403402 0.22348284 0.97274703
0.75184879 0.59592489 0.61279461
0.25892102 0.24665076 0.95856996
0.04191053 0.67366808 0.85909736
0.99748684 0.50429514 0.93558312
0.99748684 0.30054173 0.85224979
0.24748684 0.50429514 0.01891646
0.24748684 0.30054173 0.76891646
0.49748684 0.36845953 0.26891646
0.49748684 0.43637734 0.18558312
0.74748684 0.36845953 0.35224979
0.74748684 0.43637734 0.10224979
0.98378649 0.72801810 0.53352764
0.27416353 0.19629898 0.08321555
0.37859388 0.50731524 0.24668819
0.28338598 0.19096111 0.06502304
0.40301848 0.23932267 0.32465274
0.79636871 0.66686806 0.33898123
0.64623445 0.21599546 0.31583683
0.09584789 0.58771415 0.47936328
0.49748684 0.50429514 0.26891646
0.49748684 0.30054173 0.18558312
0.74748684 0.50429514 0.35224979
0.74748684 0.30054173 0.10224979
0.49748684 0.36845953 0.60224979
0.49748684 0.43637734 0.51891646
0.74748684 0.36845953 0.68558312
0.74748684 0.43637734 0.43558312
0.07467134 0.03968571 0.75692285
0.05193924 0.18804911 0.36011104
0.09792181 0.55062879 0.15432583
0.28333159 0.18053352 0.38182763
0.34888342 0.22946991 0.68278698
0.62421887 0.12142730 0.75841955
0.59276906 0.23528709 0.59241103
0.51662493 0.52614150 0.82858650
0.49748684 0.50429514 0.60224979
0.49748684 0.30054173 0.51891646
0.74748684 0.50429514 0.68558312
0.74748684 0.30054173 0.43558312
0.49748684 0.36845953 0.93558312
0.49748684 0.43637734 0.85224979
0.74748684 0.36845953 0.01891646
0.74748684 0.43637734 0.76891646
0.70574398 0.80908652 0.03042910
0.08408956 0.17009434 0.73785402
0.88598296 0.61645915 0.96793576
0.36009001 0.15534897 0.74880547
0.46929264 0.22129543 0.97636765
0.47111847 0.59731549 0.87817085
0.75137024 0.24965952 0.95479894
0.81533370 0.34443608 0.29377420
0.49748684 0.50429514 0.93558312
0.49748684 0.30054173 0.85224979
0.74748684 0.50429514 0.01891646
0.74748684 0.30054173 0.76891646
0.38899009 0.97940589 0.97342804
0.52887935 0.19156671 0.25464175
0.73407532 0.20134267 0.79238253
0.49452751 0.17939963 0.66330382
0.76224285 0.20677162 0.11373018
0.53560822 0.18797968 0.97972206
0.72704025 0.21862210 0.45737589
0.02521848 0.18493457 0.26146558
0.22756552 0.20199183 0.78908459
0.01543513 0.18178094 0.66072074
0.27255835 0.21767890 0.11773872
0.04076465 0.18606329 0.97918146
0.22162379 0.18586029 0.47158713
0.28518563 0.96257714 0.71021874
0.57602833 0.35959109 0.54580954
0.63812991 0.72876014 0.77094113
0.68427837 0.06940118 0.71014904
0.31645642 0.72760800 0.21002028
0.42499337 0.68899881 0.40208794
0.38945901 0.77588425 0.44610370
0.37526951 0.65362972 0.40128479
0.79035421 0.26782285 0.39093941
0.71662265 0.62067500 0.30367497
0.43013422 0.64986091 0.66812507
0.13615867 0.68737897 0.17106227
0.42725451 0.18170777 0.20364930
0.70335305 0.21516645 0.85618849
0.35758902 0.14861106 0.55350204
0.68195729 0.18414957 0.18704965
0.46631283 0.16570425 0.89126656
0.62180813 0.18987416 0.53503794
0.93241058 0.17700546 0.20479796
0.21069024 0.21454712 0.85538275
0.86781848 0.15001791 0.53906465
0.17443176 0.19047012 0.18551733
0.96509354 0.16276590 0.89113822
0.11457597 0.17457733 0.52626483
0.66339047 0.85369755 0.58228842
0.43396263 0.85016162 0.96257040
0.21849370 0.74473987 0.87993857
0.44078502 0.94706406 0.72993575
0.04784112 0.65896049 0.09311604
0.22811898 0.85250147 0.11658980
0.58734096 0.78561133 0.40719736
0.82188058 0.05594618 0.68258591
0.31541379 0.27661494 0.51936538
0.25806332 0.08153272 0.56154019
0.77035036 0.90876305 0.07165715
0.99208442 0.78331934 0.96921750
0.49935046 0.86215874 0.61088832
0.47044262 0.35479374 0.40586910
0.52600763 0.72842137 0.57235755
0.22103374 0.77277291 0.27868004
0.51738673 0.76105969 0.40167560
0.78184612 0.00190101 0.01580858
0.63920012 0.66017145 0.33167134
0.62091519 0.60514688 0.77107298
0.35765533 0.45566933 0.47011584
0.50616115 0.23374176 0.15902952
0.38737524 0.46381160 0.95560433
0.23848353 0.28880644 0.45730685
0.27946912 0.89315140 0.18063043
0.16763274 0.95873470 0.92035672
0.99464345 0.79339435 0.10925992
0.99084935 0.38607995 0.81429805
0.30991971 0.03238493 0.15854725
0.22130075 0.57434091 0.63816657
0.29910592 0.55067476 0.41224817
0.94701904 0.19436448 0.43390841
position of ions in cartesian coordinates (Angst):
7.71442357 10.48920273 4.41184613
7.71442357 12.42266793 3.04467852
1.91402857 10.48920273 5.77901358
1.91402857 12.42266793 1.67751108
5.42710053 26.16069142 13.90567912
6.03656094 5.73795364 1.33383634
0.75273598 17.32339020 10.65929592
6.00589689 5.51972409 0.97045454
7.02872547 6.93276606 5.47251010
3.58571811 21.74155671 8.28339428
1.25804133 6.14556414 5.17203731
3.65432155 16.87556706 7.43996525
7.71442357 14.35613284 4.41184613
7.71442357 8.55573782 3.04467852
1.91402857 14.35613284 5.77901358
1.91402857 8.55573782 1.67751108
7.71442357 10.48920273 9.88051608
7.71442357 12.42266793 8.51334863
1.91402857 10.48920273 11.24768352
1.91402857 12.42266793 7.14618102
6.57709442 15.17204560 3.63410988
4.29460898 4.95154056 6.55456734
1.70246574 0.86318056 8.13966008
6.40927151 4.90833027 6.36480936
6.48185008 6.16648279 10.61308790
7.68883834 12.73189996 4.45343209
0.37561950 6.73024670 9.58768176
0.37718221 15.03825471 13.21844678
7.71442357 14.35613284 9.88051608
7.71442357 8.55573782 8.51334863
1.91402857 14.35613284 11.24768352
1.91402857 8.55573782 7.14618102
7.71442357 10.48920273 15.34918602
7.71442357 12.42266793 13.98201858
1.91402857 10.48920273 0.31034363
1.91402857 12.42266793 12.61485113
2.38823012 20.44289036 2.87099613
4.41364260 4.70838268 12.18254210
3.73057617 17.60721422 1.93810726
6.77471991 4.86651802 12.44143961
7.37836555 6.36204691 15.95889750
5.81469328 16.96462291 10.05351450
2.00245892 7.02158477 15.72630835
0.32413017 19.17779427 14.09435988
7.71442357 14.35613284 15.34918602
7.71442357 8.55573782 13.98201858
1.91402857 14.35613284 0.31034363
1.91402857 8.55573782 12.61485113
3.84749357 10.48920273 4.41184613
3.84749357 12.42266793 3.04467852
5.78095857 10.48920273 5.77901358
5.78095857 12.42266793 1.67751108
7.60846698 20.72501543 8.75305980
2.12034236 5.58818440 1.36523515
2.92799206 14.44210820 4.04716891
2.19166750 5.43622741 1.06676864
3.11688850 6.81297076 5.32625610
6.15900411 18.98421321 5.56132945
4.99788676 6.14889828 5.18162219
0.74127416 16.73088186 7.86443877
3.84749357 14.35613284 4.41184613
3.84749357 8.55573782 3.04467852
5.78095857 14.35613284 5.77901358
5.78095857 8.55573782 1.67751108
3.84749357 10.48920273 9.88051608
3.84749357 12.42266793 8.51334863
5.78095857 10.48920273 11.24768352
5.78095857 12.42266793 7.14618102
0.57749769 1.12976168 12.41808385
0.40169081 5.35332941 5.90798532
0.75731357 15.67514622 2.53187111
2.19124685 5.13937770 6.26426792
2.69821553 6.53248515 11.20181002
4.82762135 3.45675838 12.44263872
4.58439292 6.69808700 9.71910128
3.99550488 14.97804890 13.59379840
3.84749357 14.35613284 9.88051608
3.84749357 8.55573782 8.51334863
5.78095857 14.35613284 11.24768352
5.78095857 8.55573782 7.14618102
3.84749357 10.48920273 15.34918602
3.84749357 12.42266793 13.98201858
5.78095857 10.48920273 0.31034363
5.78095857 12.42266793 12.61485113
5.45812514 23.03284851 0.49922012
0.65033688 4.84219804 12.10524043
6.85206818 17.54918647 15.87996376
2.78488572 4.42243098 12.28491003
3.62944358 6.29977634 16.01829743
3.64356429 17.00421012 14.40727975
5.81099224 7.10723731 15.66444096
6.30567669 9.80530988 4.81966246
3.84749357 14.35613284 15.34918602
3.84749357 8.55573782 13.98201858
5.78095857 14.35613284 0.31034363
5.78095857 8.55573782 12.61485113
3.00839490 27.88145264 15.97007016
4.09027885 5.45346746 4.17765510
5.67723575 5.73176675 12.99983571
3.82460653 5.10709843 10.88216910
5.89507949 5.88631658 1.86585847
4.14231899 5.35135290 16.07332991
5.62282751 6.22367273 7.50371343
0.19503619 5.26466556 4.28960692
1.75995987 5.75024686 12.94572967
0.11937313 5.17488890 10.83979107
2.10792812 6.19682198 1.93162262
0.31526810 5.29679764 16.06446082
1.71400736 5.29101869 7.73686317
2.20558574 27.40237650 11.65185575
4.45492246 10.23673846 8.95455677
4.93520739 20.74613961 12.64806789
5.29211311 1.97569336 11.65071225
2.44742965 20.71334081 3.44559481
3.28683922 19.61422520 6.59665876
3.01202146 22.08765558 7.31878176
2.90228185 18.60734785 6.58348228
6.11248881 7.62430590 6.41375587
5.54225925 17.66920211 4.98209459
3.32659784 18.50005842 10.96126658
1.05303209 19.56811205 2.80644931
3.30432656 5.17280592 3.34107245
5.43963402 6.12529825 14.04663693
2.76554342 4.23061804 9.08076000
5.27416221 5.24231840 3.06873843
3.60639814 4.71722219 14.62212810
4.80897702 5.40528442 8.77783779
7.21113289 5.03894187 3.35991738
1.62944882 6.10766734 14.03341795
6.71158663 4.27066786 8.84390004
1.34903081 5.42225004 3.04359917
7.46389833 4.63357407 14.62002255
0.88611451 4.96981855 8.63390606
5.13056902 24.30282282 9.55302964
3.35620623 24.20216295 15.79193961
1.68979969 21.20104609 14.43628098
3.40896963 26.96075448 11.97533321
0.36999652 18.75910272 1.52766268
1.76424025 24.26877315 1.91277342
4.54241276 22.36456337 6.68048396
6.35630934 1.59266019 11.19851127
2.43936609 7.87459666 8.52071362
1.99582559 2.32105064 9.21263397
5.95778184 25.87041205 1.17560792
7.67264201 22.29931564 15.90099200
3.86190655 24.54369361 10.02223989
3.63833736 10.10016885 6.65869251
4.06806937 20.73649560 9.39010369
1.70944400 21.99908283 4.57202752
4.00139654 21.66563416 6.58989391
6.04668843 0.05411742 0.25935572
4.94348424 18.79357599 5.44140332
4.80207115 17.22715194 12.65023102
2.76605625 12.97186690 7.71272517
3.91457947 6.65409498 2.60903990
2.99590587 13.20365876 15.67765419
1.84439823 8.22166087 7.50258075
2.16137505 25.42598397 2.96342464
1.29644814 27.29299099 15.09938155
7.69243319 22.58612821 1.79251934
7.66309015 10.99081591 13.35938195
2.39687565 0.92192512 2.60112777
1.71150902 16.35017621 10.46976713
2.31324331 15.67645488 6.76334760
7.32411267 5.53311359 7.11870571
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 65669
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 65546
maximum and minimum number of plane-waves per node : 65669 65546
maximum number of plane-waves: 65669
maximum index in each direction:
IXMAX= 12 IYMAX= 46 IZMAX= 26
IXMIN= -13 IYMIN= -46 IZMIN= -26
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 54 to avoid them
WARNING: aliasing errors must be expected set NGY to 192 to avoid them
WARNING: aliasing errors must be expected set NGZ to 108 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 478307. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 17476. kBytes
fftplans : 42796. kBytes
grid : 115745. kBytes
one-center: 506. kBytes
wavefun : 271784. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 93 NGZ = 53
(NGX = 80 NGY =280 NGZ =160)
gives a total of 123225 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 596.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2254
Maximum index for augmentation-charges 1447 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.116
Maximum number of real-space cells 5x 2x 3
Maximum number of reciprocal cells 2x 5x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.4977984E+04 (-0.2071640E+05)
number of electron 596.0000000 magnetization
augmentation part 596.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -66485.56150827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -53.08075887
PAW double counting = 17790.24269933 -16131.85940550
entropy T*S EENTRO = 0.01660859
eigenvalues EBANDS = -467.20632076
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4977.98414105 eV
energy without entropy = 4977.96753246 energy(sigma->0) = 4977.97860485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.3768532E+04 (-0.3554854E+04)
number of electron 596.0000000 magnetization
augmentation part 596.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -66485.56150827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -53.08075887
PAW double counting = 17790.24269933 -16131.85940550
entropy T*S EENTRO = -0.00597368
eigenvalues EBANDS = -4235.71566188
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1209.45221765 eV
energy without entropy = 1209.45819133 energy(sigma->0) = 1209.45420888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2283
total energy-change (2. order) :-0.6622783E+03 (-0.6432075E+03)
number of electron 596.0000000 magnetization
augmentation part 596.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -66485.56150827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -53.08075887
PAW double counting = 17790.24269933 -16131.85940550
entropy T*S EENTRO = -0.09893617
eigenvalues EBANDS = -4897.90103353
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 547.17388352 eV
energy without entropy = 547.27281969 energy(sigma->0) = 547.20686224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.3824569E+02 (-0.3742916E+02)
number of electron 596.0000000 magnetization
augmentation part 596.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -66485.56150827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -53.08075887
PAW double counting = 17790.24269933 -16131.85940550
entropy T*S EENTRO = -0.07733853
eigenvalues EBANDS = -4936.16832185
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 508.92819284 eV
energy without entropy = 509.00553137 energy(sigma->0) = 508.95397235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2238
total energy-change (2. order) :-0.1654299E+01 (-0.1640009E+01)
number of electron 596.0000147 magnetization
augmentation part -3.6336144 magnetization
Broyden mixing:
rms(total) = 0.47704E+03 rms(broyden)= 0.47704E+03
rms(prec ) = 0.47706E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -66485.56150827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -53.08075887
PAW double counting = 17790.24269933 -16131.85940550
entropy T*S EENTRO = -0.06987332
eigenvalues EBANDS = -4937.83008576
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 507.27389414 eV
energy without entropy = 507.34376746 energy(sigma->0) = 507.29718524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2475
total energy-change (2. order) :-0.1071312E+03 (-0.2002465E+03)
number of electron 596.0000154 magnetization
augmentation part -7.1585937 magnetization
Broyden mixing:
rms(total) = 0.10646E+03 rms(broyden)= 0.10646E+03
rms(prec ) = 0.10749E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9804
0.9804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -68734.76410324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6.73924830
PAW double counting = 21521425.75814080-21519798.05217388
entropy T*S EENTRO = -0.00514059
eigenvalues EBANDS = -2824.96612177
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 400.14267615 eV
energy without entropy = 400.14781674 energy(sigma->0) = 400.14438968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2856
total energy-change (2. order) :-0.5141165E+04 (-0.6387666E+04)
number of electron 596.0000159 magnetization
augmentation part -5.2884779 magnetization
Broyden mixing:
rms(total) = 0.23762E+03 rms(broyden)= 0.23762E+03
rms(prec ) = 0.24082E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7615
1.2002 0.3227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -64179.33070160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5.79137971
PAW double counting = 22753277.10618334-22751653.51528831
entropy T*S EENTRO = -0.01598947
eigenvalues EBANDS = -12516.49083941
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4741.02242920 eV
energy without entropy = -4741.00643974 energy(sigma->0) = -4741.01709938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2586
total energy-change (2. order) : 0.5575971E+04 (-0.3403722E+04)
number of electron 596.0000203 magnetization
augmentation part -5.2882421 magnetization
Broyden mixing:
rms(total) = 0.14950E+03 rms(broyden)= 0.14950E+03
rms(prec ) = 0.15004E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5936
1.2650 0.2579 0.2579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -66465.69668619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -24.76438787
PAW double counting = 28187694.88800268-28186069.93917058
entropy T*S EENTRO = 0.03050342
eigenvalues EBANDS = -4625.00261691
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 834.94847109 eV
energy without entropy = 834.91796767 energy(sigma->0) = 834.93830328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2229
total energy-change (2. order) :-0.1846203E+03 (-0.6175387E+03)
number of electron 596.0000158 magnetization
augmentation part -3.8623710 magnetization
Broyden mixing:
rms(total) = 0.13686E+03 rms(broyden)= 0.13686E+03
rms(prec ) = 0.13717E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5773
1.4165 0.3650 0.2639 0.2639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -66474.80215501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -24.10838495
PAW double counting = 30519013.65893688-30517389.69456935
entropy T*S EENTRO = -0.01113584
eigenvalues EBANDS = -4800.14738309
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 650.32813517 eV
energy without entropy = 650.33927101 energy(sigma->0) = 650.33184711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2097
total energy-change (2. order) : 0.1027842E+02 (-0.1627653E+03)
number of electron 596.0000150 magnetization
augmentation part -3.6320128 magnetization
Broyden mixing:
rms(total) = 0.12681E+03 rms(broyden)= 0.12681E+03
rms(prec ) = 0.12702E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6189
1.7726 0.4301 0.3234 0.3234 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -66946.54307072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -19.53058688
PAW double counting = 33206184.98450307-33204563.26892211
entropy T*S EENTRO = -0.03785648
eigenvalues EBANDS = -4320.43033585
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 660.60655757 eV
energy without entropy = 660.64441405 energy(sigma->0) = 660.61917640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2830513E+02 (-0.1176906E+03)
number of electron 596.0000146 magnetization
augmentation part -2.7550989 magnetization
Broyden mixing:
rms(total) = 0.90526E+02 rms(broyden)= 0.90526E+02
rms(prec ) = 0.90878E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6861
1.7934 0.7183 0.7183 0.3293 0.3293 0.2280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67415.46413594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -7.68586501
PAW double counting = 43178617.33349072-43177002.65965955
entropy T*S EENTRO = -0.00467709
eigenvalues EBANDS = -3884.65054747
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 632.30143219 eV
energy without entropy = 632.30610929 energy(sigma->0) = 632.30299123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2295
total energy-change (2. order) :-0.3729770E+03 (-0.2887825E+03)
number of electron 596.0000180 magnetization
augmentation part -10.4236130 magnetization
Broyden mixing:
rms(total) = 0.40677E+02 rms(broyden)= 0.40676E+02
rms(prec ) = 0.42851E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6223
1.6905 0.7894 0.7894 0.3132 0.3132 0.2753 0.1851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -66365.88748898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12.23966474
PAW double counting = 48617094.46022324-48615483.44142423
entropy T*S EENTRO = -0.01746628
eigenvalues EBANDS = -5323.46193328
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 259.32440175 eV
energy without entropy = 259.34186802 energy(sigma->0) = 259.33022384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2172
total energy-change (2. order) : 0.4753153E+03 (-0.4793299E+02)
number of electron 596.0000166 magnetization
augmentation part -8.8742636 magnetization
Broyden mixing:
rms(total) = 0.28492E+02 rms(broyden)= 0.28491E+02
rms(prec ) = 0.29146E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6470
1.3259 1.3259 0.9429 0.3243 0.3243 0.4094 0.2237 0.2993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67281.06335808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.62376318
PAW double counting = 48741228.75726051-48739617.49690080
entropy T*S EENTRO = 0.04252051
eigenvalues EBANDS = -3929.65641804
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 734.63969381 eV
energy without entropy = 734.59717331 energy(sigma->0) = 734.62552031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2391
total energy-change (2. order) : 0.3678407E+02 (-0.7769555E+02)
number of electron 596.0000326 magnetization
augmentation part -8.4928031 magnetization
Broyden mixing:
rms(total) = 0.44313E+02 rms(broyden)= 0.44313E+02
rms(prec ) = 0.44596E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7012
1.7759 1.7759 0.8132 0.3412 0.3412 0.3751 0.3751 0.2275 0.2862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67670.91393692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14.57852790
PAW double counting = 48756380.43427803-48754770.66584612
entropy T*S EENTRO = 0.02126915
eigenvalues EBANDS = -3507.46335128
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 771.42376729 eV
energy without entropy = 771.40249813 energy(sigma->0) = 771.41667757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2193
total energy-change (2. order) : 0.4579150E+02 (-0.3216327E+02)
number of electron 596.0000095 magnetization
augmentation part -7.5784196 magnetization
Broyden mixing:
rms(total) = 0.44876E+02 rms(broyden)= 0.44875E+02
rms(prec ) = 0.44910E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7262
2.0333 2.0333 0.8246 0.4394 0.4394 0.3233 0.3233 0.3410 0.2281 0.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67890.60497248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21.05903147
PAW double counting = 49132550.58149326-49130941.64601615
entropy T*S EENTRO = 0.00893663
eigenvalues EBANDS = -3247.61602989
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 817.21526937 eV
energy without entropy = 817.20633274 energy(sigma->0) = 817.21229049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2283
total energy-change (2. order) :-0.1316777E+02 (-0.2184675E+02)
number of electron 596.0000362 magnetization
augmentation part -7.5398262 magnetization
Broyden mixing:
rms(total) = 0.67716E+02 rms(broyden)= 0.67716E+02
rms(prec ) = 0.67790E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6737
2.0422 2.0422 0.8291 0.4537 0.4537 0.3139 0.3139 0.3243 0.2808 0.2265
0.1306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67788.59099134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.38183853
PAW double counting = 49692700.05587540-49691091.61398856
entropy T*S EENTRO = -0.06036814
eigenvalues EBANDS = -3367.55768818
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 804.04750426 eV
energy without entropy = 804.10787239 energy(sigma->0) = 804.06762697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) : 0.2664503E+01 (-0.5616426E+01)
number of electron 596.0000139 magnetization
augmentation part -9.5376863 magnetization
Broyden mixing:
rms(total) = 0.78466E+02 rms(broyden)= 0.78466E+02
rms(prec ) = 0.78563E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6273
2.0505 2.0505 0.8341 0.4569 0.4569 0.3141 0.3141 0.3218 0.2830 0.2274
0.1092 0.1092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67854.31101271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 29.43076081
PAW double counting = 49803568.76535382-49801960.72229731
entropy T*S EENTRO = -0.04369790
eigenvalues EBANDS = -3301.83992588
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 806.71200737 eV
energy without entropy = 806.75570527 energy(sigma->0) = 806.72657333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) : 0.1743080E+01 (-0.5832234E+00)
number of electron 596.0000158 magnetization
augmentation part -8.7374696 magnetization
Broyden mixing:
rms(total) = 0.79281E+02 rms(broyden)= 0.79281E+02
rms(prec ) = 0.79345E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6200
2.0965 2.0965 0.8256 0.3335 0.4665 0.4665 0.3212 0.3212 0.2969 0.2969
0.2223 0.1987 0.1173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67851.73579696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 29.55740081
PAW double counting = 49837165.08730232-49835557.05219277
entropy T*S EENTRO = -0.06893649
eigenvalues EBANDS = -3302.76551649
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 808.45508695 eV
energy without entropy = 808.52402343 energy(sigma->0) = 808.47806578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2292
total energy-change (2. order) :-0.7878895E+01 (-0.2804804E+01)
number of electron 596.0000127 magnetization
augmentation part -8.0395123 magnetization
Broyden mixing:
rms(total) = 0.79822E+02 rms(broyden)= 0.79822E+02
rms(prec ) = 0.79859E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6285
2.0826 2.0826 0.7024 0.8400 0.5029 0.5029 0.3178 0.3178 0.2909 0.2909
0.3003 0.2390 0.2390 0.0900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67831.83495444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.74708501
PAW double counting = 50045334.39556418-50043726.21832830
entropy T*S EENTRO = -0.01786491
eigenvalues EBANDS = -3329.92813624
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 800.57619183 eV
energy without entropy = 800.59405674 energy(sigma->0) = 800.58214680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2175
total energy-change (2. order) :-0.2588048E+02 (-0.2903768E+01)
number of electron 596.0000203 magnetization
augmentation part -8.3676908 magnetization
Broyden mixing:
rms(total) = 0.82720E+02 rms(broyden)= 0.82720E+02
rms(prec ) = 0.82809E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6270
2.0949 2.0949 0.6357 0.6357 0.8196 0.4907 0.4907 0.3258 0.3258 0.3176
0.3176 0.2977 0.2330 0.2330 0.0919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67859.37987302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.53637547
PAW double counting = 50047344.48701847-50045736.53024223
entropy T*S EENTRO = -0.01682620
eigenvalues EBANDS = -3327.83356472
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 774.69571430 eV
energy without entropy = 774.71254050 energy(sigma->0) = 774.70132303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) : 0.4707922E+01 (-0.1377007E+01)
number of electron 596.0000139 magnetization
augmentation part -8.4140885 magnetization
Broyden mixing:
rms(total) = 0.81214E+02 rms(broyden)= 0.81214E+02
rms(prec ) = 0.81321E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6853
2.1020 2.1020 1.2000 1.2000 0.8393 0.5498 0.5498 0.3321 0.3321 0.3140
0.3140 0.2905 0.2905 0.2281 0.2281 0.0922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67899.32220277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 29.64826728
PAW double counting = 49875784.22329100-49874176.13436821
entropy T*S EENTRO = -0.00224968
eigenvalues EBANDS = -3284.44192815
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 779.40363600 eV
energy without entropy = 779.40588568 energy(sigma->0) = 779.40438589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2175
total energy-change (2. order) :-0.7439107E+02 (-0.7412526E+02)
number of electron 595.9998886 magnetization
augmentation part -10.0102672 magnetization
Broyden mixing:
rms(total) = 0.82408E+02 rms(broyden)= 0.82407E+02
rms(prec ) = 0.82566E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6624
2.0897 2.0897 1.2978 1.2978 0.8408 0.5575 0.5575 0.3321 0.3321 0.3140
0.3140 0.2810 0.2810 0.2201 0.2201 0.1434 0.0922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67945.19396224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.41523233
PAW double counting = 49904677.43965535-49903070.00339163
entropy T*S EENTRO = 0.01273670
eigenvalues EBANDS = -3320.09052661
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 705.01257042 eV
energy without entropy = 704.99983372 energy(sigma->0) = 705.00832485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1974
total energy-change (2. order) :-0.1244540E+02 (-0.7212597E+01)
number of electron 596.0000394 magnetization
augmentation part -9.9412586 magnetization
Broyden mixing:
rms(total) = 0.84993E+02 rms(broyden)= 0.84993E+02
rms(prec ) = 0.85150E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6254
2.0861 2.0861 1.2991 1.2991 0.8407 0.5578 0.5578 0.3321 0.3321 0.3138
0.3138 0.2819 0.2819 0.2213 0.2213 0.1308 0.0922 0.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67953.89953754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.91090078
PAW double counting = 49920050.88744426-49918443.56027052
entropy T*S EENTRO = 0.01600720
eigenvalues EBANDS = -3324.22020137
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 692.56716936 eV
energy without entropy = 692.55116215 energy(sigma->0) = 692.56183362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2220
total energy-change (2. order) :-0.1280949E+01 (-0.2675682E+00)
number of electron 595.9999972 magnetization
augmentation part -9.7686307 magnetization
Broyden mixing:
rms(total) = 0.85897E+02 rms(broyden)= 0.85897E+02
rms(prec ) = 0.86048E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6061
2.0745 2.0745 1.2880 1.2880 0.8439 0.5576 0.5576 0.3317 0.3317 0.3134
0.3134 0.2850 0.2850 0.2213 0.2213 0.1401 0.1401 0.1570 0.0922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67971.13448788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 38.17043401
PAW double counting = 50083958.39157014-50082351.11439411
entropy T*S EENTRO = -0.02354063
eigenvalues EBANDS = -3308.43618796
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 691.28622009 eV
energy without entropy = 691.30976072 energy(sigma->0) = 691.29406697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) : 0.1139481E+01 (-0.5653673E-01)
number of electron 596.0000198 magnetization
augmentation part -9.7056844 magnetization
Broyden mixing:
rms(total) = 0.89485E+02 rms(broyden)= 0.89485E+02
rms(prec ) = 0.89635E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6048
2.1463 2.1463 1.2439 1.2439 0.8549 0.5594 0.5594 0.2136 0.2873 0.2873
0.3262 0.3262 0.3110 0.3110 0.2986 0.2986 0.2240 0.2240 0.1425 0.0922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67964.72648511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.90058439
PAW double counting = 50057685.37706901-50056078.04806650
entropy T*S EENTRO = -0.04361856
eigenvalues EBANDS = -3313.46660873
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 692.42570104 eV
energy without entropy = 692.46931960 energy(sigma->0) = 692.44024056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2310
total energy-change (2. order) :-0.1027362E+02 (-0.7536462E+00)
number of electron 596.0000132 magnetization
augmentation part -10.1199832 magnetization
Broyden mixing:
rms(total) = 0.10109E+03 rms(broyden)= 0.10109E+03
rms(prec ) = 0.10125E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6174
2.1966 2.1966 1.1841 1.1841 0.8881 0.5547 0.5547 0.3441 0.5442 0.5442
0.3328 0.3328 0.3062 0.3062 0.2815 0.2815 0.2423 0.2319 0.2319 0.0922
0.1360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67967.16402627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.45447301
PAW double counting = 50531526.10849424-50529919.14477253
entropy T*S EENTRO = 0.00061594
eigenvalues EBANDS = -3322.53553461
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 682.15207631 eV
energy without entropy = 682.15146037 energy(sigma->0) = 682.15187100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2355
total energy-change (2. order) :-0.6977006E+01 (-0.2759257E+01)
number of electron 596.0000593 magnetization
augmentation part -9.1173016 magnetization
Broyden mixing:
rms(total) = 0.80191E+02 rms(broyden)= 0.80191E+02
rms(prec ) = 0.80305E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6542
2.6582 2.6582 0.8571 0.8571 0.9062 0.9062 0.9031 0.3856 0.5518 0.5518
0.3350 0.3350 0.3105 0.3105 0.3768 0.2775 0.2605 0.2605 0.2312 0.2312
0.0922 0.1357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -68048.95542695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.27630247
PAW double counting = 51724248.34757724-51722642.02268900
entropy T*S EENTRO = 0.00023716
eigenvalues EBANDS = -3247.90375705
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 675.17507041 eV
energy without entropy = 675.17483324 energy(sigma->0) = 675.17499135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2175
total energy-change (2. order) :-0.6805833E+02 (-0.5979895E+01)
number of electron 596.0000023 magnetization
augmentation part -8.7027256 magnetization
Broyden mixing:
rms(total) = 0.74913E+02 rms(broyden)= 0.74913E+02
rms(prec ) = 0.74995E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6653
2.7247 2.7247 0.9206 0.9206 1.0409 1.0409 0.8087 0.4000 0.5582 0.5582
0.4213 0.4213 0.3366 0.3366 0.3095 0.3095 0.2741 0.2542 0.2542 0.2298
0.2298 0.0922 0.1356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -68105.19708872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.28012717
PAW double counting = 52582255.87347481-52580650.82301936
entropy T*S EENTRO = 0.03839709
eigenvalues EBANDS = -3264.48797642
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 607.11674111 eV
energy without entropy = 607.07834402 energy(sigma->0) = 607.10394208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2238
total energy-change (2. order) : 0.2795547E+02 (-0.3546401E+01)
number of electron 596.0000057 magnetization
augmentation part -10.5116380 magnetization
Broyden mixing:
rms(total) = 0.81099E+02 rms(broyden)= 0.81099E+02
rms(prec ) = 0.81228E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6645
2.7910 2.7910 0.9627 0.9627 1.1190 1.1190 0.4057 0.6755 0.6038 0.6038
0.4301 0.4301 0.3363 0.3363 0.3126 0.3126 0.2982 0.2982 0.2291 0.2291
0.2366 0.2366 0.0922 0.1356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -68142.94158112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.79011575
PAW double counting = 54719543.15879088-54717939.05579624
entropy T*S EENTRO = 0.06332199
eigenvalues EBANDS = -3200.37546589
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 635.07221192 eV
energy without entropy = 635.00888992 energy(sigma->0) = 635.05110458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2568500E+03 (-0.1427944E+03)
number of electron 595.9999820 magnetization
augmentation part -9.0243163 magnetization
Broyden mixing:
rms(total) = 0.16264E+03 rms(broyden)= 0.16264E+03
rms(prec ) = 0.16268E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6389
2.7946 2.7946 0.9649 0.9649 1.1218 1.1218 0.4058 0.6689 0.6051 0.6051
0.4319 0.4319 0.3362 0.3362 0.3126 0.3126 0.3007 0.3007 0.2292 0.2292
0.2373 0.2373 0.0922 0.1356 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -68156.93955265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.83962714
PAW double counting = 55783385.26323682-55781783.60605621
entropy T*S EENTRO = -0.08427418
eigenvalues EBANDS = -3439.68355748
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 378.22224996 eV
energy without entropy = 378.30652414 energy(sigma->0) = 378.25034136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1725
total energy-change (2. order) : 0.2608100E+03 (-0.6366781E+02)
number of electron 596.0000189 magnetization
augmentation part -8.9042476 magnetization
Broyden mixing:
rms(total) = 0.72602E+02 rms(broyden)= 0.72602E+02
rms(prec ) = 0.72678E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6261
2.7170 2.7170 1.0191 1.0191 1.1489 1.1489 0.4084 0.6481 0.5584 0.5584
0.4926 0.4926 0.3353 0.3353 0.3127 0.3127 0.3348 0.2616 0.2616 0.2532
0.2532 0.2295 0.2295 0.0922 0.1356 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -68158.67779647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.25623229
PAW double counting = 55817238.82552230-55815634.67211661
entropy T*S EENTRO = -0.08149675
eigenvalues EBANDS = -3180.05094684
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 639.03222445 eV
energy without entropy = 639.11372120 energy(sigma->0) = 639.05939003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2289
total energy-change (2. order) : 0.1340742E+03 (-0.2046738E+02)
number of electron 596.0000231 magnetization
augmentation part -9.9409130 magnetization
Broyden mixing:
rms(total) = 0.10234E+03 rms(broyden)= 0.10234E+03
rms(prec ) = 0.10237E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6136
2.6713 2.6713 1.0446 1.0446 1.1830 1.1830 0.4095 0.6374 0.5739 0.5739
0.5040 0.5040 0.3347 0.3347 0.3115 0.3115 0.3121 0.3121 0.2667 0.2667
0.2281 0.2281 0.2152 0.2152 0.0922 0.1356 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -68080.97327566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.77303319
PAW double counting = 57872371.44849126-57870767.08452410
entropy T*S EENTRO = -0.01507938
eigenvalues EBANDS = -3120.47509575
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 773.10637608 eV
energy without entropy = 773.12145547 energy(sigma->0) = 773.11140254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2799
total energy-change (2. order) :-0.5976355E+05 (-0.4676384E+05)
number of electron 601.5681751 magnetization
augmentation part -9.4680465 magnetization
Broyden mixing:
rms(total) = 0.19232E+04 rms(broyden)= 0.19232E+04
rms(prec ) = 0.19233E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5912
2.6543 2.6543 1.1815 1.1815 1.0484 1.0484 0.4095 0.6379 0.5872 0.5872
0.5040 0.5040 0.3348 0.3348 0.3115 0.3115 0.3129 0.3129 0.2656 0.2656
0.2276 0.2276 0.2071 0.2071 0.1356 0.0922 0.0064 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67976.64190549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.35039176
PAW double counting = 58186629.10171559-58185336.74786861
entropy T*S EENTRO = 0.03791474
eigenvalues EBANDS = -62672.97864467
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58990.44557015 eV
energy without entropy = -58990.48348490 energy(sigma->0) = -58990.45820840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2229
total energy-change (2. order) : 0.5871536E+05 (-0.1438008E+04)
number of electron 606.6893380 magnetization
augmentation part -10.7522680 magnetization
Broyden mixing:
rms(total) = 0.95101E+02 rms(broyden)= 0.95091E+02
rms(prec ) = 0.95164E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5763
2.6343 2.6343 1.1820 1.1820 1.0476 1.0476 0.4094 0.5999 0.5999 0.6464
0.5009 0.5009 0.3349 0.3349 0.3117 0.3117 0.3099 0.3099 0.2790 0.2790
0.2279 0.2279 0.2217 0.2217 0.1356 0.0922 0.0638 0.0638 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -68079.09079295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.51854966
PAW double counting = 57452104.01147394-57450497.71899271
entropy T*S EENTRO = 0.00258282
eigenvalues EBANDS = -4193.24223935
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -275.08659206 eV
energy without entropy = -275.08917488 energy(sigma->0) = -275.08745300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2364
total energy-change (2. order) :-0.2973775E+03 (-0.1437902E+03)
number of electron 607.2277298 magnetization
augmentation part -10.9188356 magnetization
Broyden mixing:
rms(total) = 0.10203E+03 rms(broyden)= 0.10203E+03
rms(prec ) = 0.10212E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5745
2.6455 2.6455 1.1997 1.1997 1.0360 1.0360 0.6557 0.5942 0.5942 0.4104
0.4862 0.4862 0.3354 0.3354 0.3115 0.3115 0.2141 0.2141 0.3172 0.3172
0.2950 0.2950 0.2350 0.2350 0.2295 0.2295 0.1393 0.0922 0.1356 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -68156.99238661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 72.29356071
PAW double counting = 57434851.92916377-57433246.79846385
entropy T*S EENTRO = -0.01461296
eigenvalues EBANDS = -4418.31421254
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -572.46412495 eV
energy without entropy = -572.44951199 energy(sigma->0) = -572.45925396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2571
total energy-change (2. order) :-0.2062060E+05 (-0.1291131E+03)
number of electron 606.6689359 magnetization
augmentation part -11.8268279 magnetization
Broyden mixing:
rms(total) = 0.11653E+03 rms(broyden)= 0.11653E+03
rms(prec ) = 0.11659E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5569
2.6222 2.6222 1.2053 1.2053 1.0504 1.0504 0.6361 0.5894 0.5894 0.4106
0.5051 0.5051 0.3354 0.3354 0.3112 0.3112 0.3166 0.3166 0.3022 0.3022
0.2298 0.2298 0.2319 0.2319 0.1410 0.1965 0.1965 0.1356 0.0922 0.0020
0.0555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -68111.96075408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.09435949
PAW double counting = 56364121.01873593-56362512.53568716
entropy T*S EENTRO = -0.01972615
eigenvalues EBANDS = -25084.09381089
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21193.06405633 eV
energy without entropy = -21193.04433019 energy(sigma->0) = -21193.05748095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2142
total energy-change (2. order) :-0.3824434E+06 (-0.1387729E+06)
number of electron 604.4908797 magnetization
augmentation part -14.0823168 magnetization
Broyden mixing:
rms(total) = 0.22508E+03 rms(broyden)= 0.22508E+03
rms(prec ) = 0.22514E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5415
2.4221 2.4221 1.3578 1.3578 1.0396 1.0396 0.4099 0.5881 0.5881 0.5573
0.5124 0.5124 0.3356 0.3356 0.2361 0.2361 0.3114 0.3114 0.3405 0.3405
0.2896 0.2896 0.2358 0.2358 0.2302 0.2302 0.1375 0.1375 0.1356 0.0922
0.0020 0.0563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67978.97576821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.94398601
PAW double counting = 56567898.14341293-56566291.07086961
entropy T*S EENTRO = 0.00098396
eigenvalues EBANDS = -407653.90469883
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403636.43012722 eV
energy without entropy = -403636.43111118 energy(sigma->0) = -403636.43045521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) : 0.3616102E+06 (-0.1307932E+04)
number of electron 590.0965307 magnetization
augmentation part -17.5790096 magnetization
Broyden mixing:
rms(total) = 0.82640E+02 rms(broyden)= 0.82639E+02
rms(prec ) = 0.82916E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5249
2.4056 2.4056 1.3694 1.3694 1.0402 1.0402 0.4099 0.5870 0.5870 0.5517
0.5144 0.5144 0.3356 0.3356 0.3114 0.3114 0.3420 0.3420 0.2372 0.2372
0.2888 0.2888 0.2361 0.2361 0.2302 0.2302 0.1391 0.1391 0.1356 0.0922
0.0515 0.0020 0.0056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -68086.37939431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.85340056
PAW double counting = 57916144.14745201-57914535.14494792
entropy T*S EENTRO = -0.03572523
eigenvalues EBANDS = -45936.12799592
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42026.25438428 eV
energy without entropy = -42026.21865905 energy(sigma->0) = -42026.24247587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1605
total energy-change (2. order) :-0.2840246E+05 (-0.5298807E+05)
number of electron 589.7772345 magnetization
augmentation part -21.4739735 magnetization
Broyden mixing:
rms(total) = 0.12721E+03 rms(broyden)= 0.12721E+03
rms(prec ) = 0.12746E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5102
2.3430 2.3430 1.3961 1.3961 1.0267 1.0267 0.5921 0.5921 0.4095 0.5871
0.4924 0.4924 0.3357 0.3357 0.2493 0.2493 0.3118 0.3118 0.3440 0.3440
0.2809 0.2809 0.2390 0.2390 0.2297 0.2297 0.1479 0.1479 0.1356 0.0922
0.0394 0.0020 0.0513 0.0513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -68154.88122813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 33.00823216
PAW double counting = 58330570.55981395-58328961.96919806
entropy T*S EENTRO = 0.00948685
eigenvalues EBANDS = -74240.87619832
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70428.71626502 eV
energy without entropy = -70428.72575187 energy(sigma->0) = -70428.71942730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) :-0.8091716E+05 (-0.1045629E+05)
number of electron 573.0535868 magnetization
augmentation part -24.5717217 magnetization
Broyden mixing:
rms(total) = 0.16970E+03 rms(broyden)= 0.16970E+03
rms(prec ) = 0.16992E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4955
2.3393 2.3393 1.4009 1.4009 1.0268 1.0268 0.5919 0.5919 0.4095 0.5858
0.4923 0.4923 0.3357 0.3357 0.2483 0.2483 0.3118 0.3118 0.3437 0.3437
0.2811 0.2811 0.2389 0.2389 0.2297 0.2297 0.1459 0.1459 0.1356 0.0922
0.0413 0.0509 0.0509 0.0024 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -68143.99107656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 30.52837312
PAW double counting = 58100993.68380280-58099386.57560620
entropy T*S EENTRO = -0.03243952
eigenvalues EBANDS = -155164.91879640
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151345.87291624 eV
energy without entropy = -151345.84047672 energy(sigma->0) = -151345.86210307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1803
total energy-change (2. order) :-0.4105023E+06 (-0.4816888E+06)
number of electron 538.0147448 magnetization
augmentation part -30.3569345 magnetization
Broyden mixing:
rms(total) = 0.15662E+03 rms(broyden)= 0.15662E+03
rms(prec ) = 0.15717E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4827
2.3193 2.3193 1.4145 1.4145 1.0268 1.0268 0.5826 0.5826 0.5944 0.4101
0.4995 0.4995 0.3355 0.3355 0.3118 0.3118 0.3357 0.3357 0.2826 0.2826
0.2372 0.2372 0.2299 0.2299 0.2098 0.2098 0.1541 0.1356 0.0922 0.0648
0.0648 0.0777 0.0777 0.0657 0.0657 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -68142.40802421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -3.60606523
PAW double counting = 56174421.86626919-56172814.84825837
entropy T*S EENTRO = 0.00368579
eigenvalues EBANDS = -565634.60229152
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -561848.16185782 eV
energy without entropy = -561848.16554361 energy(sigma->0) = -561848.16308642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1758
total energy-change (2. order) : 0.3631750E+06 (-0.2125483E+04)
number of electron 502.4717552 magnetization
augmentation part -31.2576882 magnetization
Broyden mixing:
rms(total) = 0.15974E+03 rms(broyden)= 0.15974E+03
rms(prec ) = 0.16051E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4711
2.3296 2.3296 1.4269 1.4269 1.0212 1.0212 0.5830 0.5830 0.5928 0.4101
0.4952 0.4952 0.3356 0.3356 0.3118 0.3118 0.3357 0.3357 0.2809 0.2809
0.2386 0.2386 0.2296 0.2296 0.2281 0.2281 0.1485 0.1356 0.0922 0.0793
0.0793 0.0629 0.0629 0.0594 0.0594 0.0020 0.0150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -68136.22161244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -65.94049586
PAW double counting = 56138720.45271337-56137113.88381997
entropy T*S EENTRO = 0.00301791
eigenvalues EBANDS = -202402.99807585
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198673.15544631 eV
energy without entropy = -198673.15846422 energy(sigma->0) = -198673.15645228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1731
total energy-change (2. order) : 0.3480568E+03 (-0.3837738E+04)
number of electron 476.0240730 magnetization
augmentation part -32.0024308 magnetization
Broyden mixing:
rms(total) = 0.17540E+03 rms(broyden)= 0.17540E+03
rms(prec ) = 0.17630E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4598
2.3462 2.3462 1.4150 1.4150 1.0214 1.0214 0.5822 0.5822 0.5933 0.4101
0.4954 0.4954 0.3356 0.3356 0.3118 0.3118 0.3357 0.3357 0.2813 0.2813
0.2386 0.2386 0.2296 0.2296 0.2265 0.2265 0.1543 0.1356 0.0922 0.0848
0.0848 0.0636 0.0636 0.0585 0.0585 0.0243 0.0096 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -68142.57833874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -122.48638857
PAW double counting = 56680144.21219779-56678538.61414377
entropy T*S EENTRO = 0.01333491
eigenvalues EBANDS = -201991.07811909
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198325.09863095 eV
energy without entropy = -198325.11196586 energy(sigma->0) = -198325.10307592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1911
total energy-change (2. order) :-0.1155031E+06 (-0.2843654E+05)
number of electron 460.7677799 magnetization
augmentation part -35.2218472 magnetization
Broyden mixing:
rms(total) = 0.18200E+03 rms(broyden)= 0.18200E+03
rms(prec ) = 0.18326E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4485
2.3462 2.3462 1.4168 1.4168 1.0199 1.0199 0.5812 0.5812 0.5924 0.4101
0.4954 0.4954 0.3356 0.3356 0.3118 0.3118 0.3349 0.3349 0.2818 0.2818
0.2385 0.2385 0.2296 0.2296 0.2296 0.2296 0.1490 0.1356 0.0922 0.0770
0.0770 0.0626 0.0626 0.0595 0.0595 0.0214 0.0214 0.0020 0.0279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -68154.15958175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -161.76663421
PAW double counting = 57293325.68108707-57291719.30622552
entropy T*S EENTRO = 0.06277583
eigenvalues EBANDS = -317444.17225363
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -313828.22800568 eV
energy without entropy = -313828.29078151 energy(sigma->0) = -313828.24893096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1836
total energy-change (2. order) : 0.1389739E+06 (-0.4019809E+04)
number of electron 417.6143543 magnetization
augmentation part -39.0146614 magnetization
Broyden mixing:
rms(total) = 0.20680E+03 rms(broyden)= 0.20680E+03
rms(prec ) = 0.20830E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4374
2.3447 2.3447 1.4163 1.4163 1.0194 1.0194 0.5829 0.5829 0.5922 0.4099
0.4943 0.4943 0.3356 0.3356 0.3118 0.3118 0.3365 0.3365 0.2811 0.2811
0.2386 0.2386 0.2296 0.2296 0.2298 0.2298 0.1382 0.1356 0.0922 0.0750
0.0750 0.0657 0.0657 0.0586 0.0586 0.0238 0.0238 0.0257 0.0123 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -68152.64395097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -182.90947108
PAW double counting = 57296077.49793937-57294471.21994427
entropy T*S EENTRO = 0.02048458
eigenvalues EBANDS = -178450.47398879
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174854.29610463 eV
energy without entropy = -174854.31658921 energy(sigma->0) = -174854.30293282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1890
total energy-change (2. order) :-0.2320741E+07 (-0.7748267E+06)
number of electron 358.8034176 magnetization
augmentation part -34.3422779 magnetization
Broyden mixing:
rms(total) = 0.23020E+03 rms(broyden)= 0.23019E+03
rms(prec ) = 0.23144E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4274
2.3378 2.3378 1.4155 1.4155 1.0196 1.0196 0.5841 0.5841 0.5952 0.4099
0.4939 0.4939 0.3356 0.3356 0.3118 0.3118 0.3370 0.3370 0.2806 0.2806
0.2387 0.2387 0.2296 0.2296 0.2304 0.2304 0.1356 0.1384 0.0922 0.0771
0.0771 0.0687 0.0687 0.0590 0.0590 0.0277 0.0277 0.0184 0.0020 0.0248
0.0114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -68130.40775795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.57572473
PAW double counting = 56900475.05314916-56898866.28510274
entropy T*S EENTRO = 0.00530378
eigenvalues EBANDS = -2499154.98219768
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2495595.75950364 eV
energy without entropy = -2495595.76480742 energy(sigma->0) = -2495595.76127156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1926
total energy-change (2. order) : 0.1652771E+07 (-0.8123585E+05)
number of electron 357.5332777 magnetization
augmentation part -36.6830534 magnetization
Broyden mixing:
rms(total) = 0.25999E+03 rms(broyden)= 0.25999E+03
rms(prec ) = 0.26140E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4175
2.3422 2.3422 1.4122 1.4122 1.0198 1.0198 0.5835 0.5835 0.5954 0.4099
0.4943 0.4943 0.3355 0.3355 0.3118 0.3118 0.3370 0.3370 0.2805 0.2805
0.2387 0.2387 0.2296 0.2296 0.2293 0.2293 0.1423 0.1356 0.0922 0.0783
0.0783 0.0684 0.0684 0.0593 0.0593 0.0293 0.0293 0.0196 0.0237 0.0138
0.0020 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -68127.87515330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -321.59911998
PAW double counting = 56877725.17217287-56876116.50203478
entropy T*S EENTRO = 0.03275856
eigenvalues EBANDS = -846309.52569674
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842824.86424684 eV
energy without entropy = -842824.89700540 energy(sigma->0) = -842824.87516636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2019
total energy-change (2. order) :-0.4212369E+06 (-0.7432657E+06)
number of electron 369.9318080 magnetization
augmentation part -40.3055256 magnetization
Broyden mixing:
rms(total) = 0.27455E+03 rms(broyden)= 0.27455E+03
rms(prec ) = 0.27612E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4079
2.3331 2.3331 1.4200 1.4200 1.0199 1.0199 0.5843 0.5843 0.5942 0.4099
0.4942 0.4942 0.3356 0.3356 0.3118 0.3118 0.3374 0.3374 0.2801 0.2801
0.2387 0.2387 0.2296 0.2296 0.2299 0.2299 0.1405 0.1356 0.0922 0.0783
0.0783 0.0691 0.0691 0.0594 0.0594 0.0277 0.0277 0.0180 0.0188 0.0188
0.0078 0.0020 0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -68173.72062116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -319.19637112
PAW double counting = 57094231.25942840-57092622.27925665
entropy T*S EENTRO = 0.02976576
eigenvalues EBANDS = -1267503.33340475
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1264061.80763299 eV
energy without entropy = -1264061.83739874 energy(sigma->0) = -1264061.81755491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 2037
total energy-change (2. order) :-0.2497394E+07 (-0.2841768E+07)
number of electron 345.5533301 magnetization
augmentation part -38.4245092 magnetization
Broyden mixing:
rms(total) = 0.26920E+03 rms(broyden)= 0.26920E+03
rms(prec ) = 0.27074E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3987
2.3406 2.3406 1.4143 1.4143 1.0195 1.0195 0.5838 0.5838 0.5949 0.4099
0.4949 0.4949 0.3356 0.3356 0.3118 0.3118 0.3375 0.3375 0.2801 0.2801
0.2387 0.2387 0.2296 0.2296 0.2297 0.2297 0.1411 0.1356 0.0922 0.0784
0.0784 0.0690 0.0690 0.0594 0.0594 0.0281 0.0281 0.0188 0.0184 0.0184
0.0068 0.0017 0.0017 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -68169.36402631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -302.41880957
PAW double counting = 57050324.82610169-57048715.92233425
entropy T*S EENTRO = 0.01802543
eigenvalues EBANDS = -3764918.68731619
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3761456.11553267 eV
energy without entropy = -3761456.13355810 energy(sigma->0) = -3761456.12154115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) : 0.1251469E+07 (-0.6489273E+04)
number of electron 393.8694817 magnetization
augmentation part -46.8056614 magnetization
Broyden mixing:
rms(total) = 0.28168E+03 rms(broyden)= 0.28167E+03
rms(prec ) = 0.28379E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3362
1.7547 1.7547 0.9867 0.9867 1.0001 0.7387 0.7387 0.3990 0.3990 0.5605
0.3945 0.3945 0.3996 0.3096 0.3096 0.3009 0.3009 0.2757 0.2757 0.1855
0.1855 0.1402 0.0711 0.0711 0.0889 0.0889 0.0565 0.0565 0.0395 0.0395
0.0388 0.0388 0.0191 0.0153 0.0153 0.0084 0.0021 0.0027 0.0027 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -68166.91496543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -332.73479013
PAW double counting = 57030422.91088556-57028813.96310386
entropy T*S EENTRO = 0.20312018
eigenvalues EBANDS = -2513421.72933340
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2509986.79536055 eV
energy without entropy = -2509986.99848073 energy(sigma->0) = -2509986.86306728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) : 0.1815235E+07 (-0.4372505E+04)
number of electron 377.4996356 magnetization
augmentation part -40.8999877 magnetization
Broyden mixing:
rms(total) = 0.29138E+03 rms(broyden)= 0.29138E+03
rms(prec ) = 0.29341E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3261
1.7306 1.7306 1.0674 0.9455 0.9455 0.7424 0.7424 0.3985 0.3985 0.4870
0.4332 0.3965 0.3965 0.3146 0.3146 0.2973 0.2973 0.2775 0.2775 0.1827
0.1827 0.1417 0.0915 0.0915 0.0712 0.0712 0.0569 0.0569 0.0383 0.0383
0.0382 0.0382 0.0192 0.0192 0.0190 0.0063 0.0063 0.0051 0.0024 0.0002
0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67869.22059105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.32143466
PAW double counting = 55595425.16833038-55593806.50372149
entropy T*S EENTRO = 0.65677416
eigenvalues EBANDS = -698538.74324927
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -694751.53106539 eV
energy without entropy = -694752.18783956 energy(sigma->0) = -694751.74999012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) :-0.3860944E+07 (-0.3979891E+07)
number of electron 386.0926092 magnetization
augmentation part -39.9257707 magnetization
Broyden mixing:
rms(total) = 0.34596E+03 rms(broyden)= 0.34596E+03
rms(prec ) = 0.34769E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3184
1.7321 1.7321 1.0686 0.9457 0.9457 0.7423 0.7423 0.3984 0.3984 0.4737
0.4420 0.3968 0.3968 0.3148 0.3148 0.2974 0.2974 0.2775 0.2775 0.1825
0.1825 0.1418 0.0916 0.0916 0.0713 0.0713 0.0566 0.0566 0.0382 0.0382
0.0382 0.0382 0.0194 0.0194 0.0190 0.0062 0.0062 0.0047 0.0024 0.0019
0.0008 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67868.70776986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -306.67914465
PAW double counting = 55484043.74838214-55482428.72924795
entropy T*S EENTRO = 1.07384583
eigenvalues EBANDS = -4559461.89644407
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4555695.75755203 eV
energy without entropy = -4555696.83139786 energy(sigma->0) = -4555696.11550064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.3690852E+07 (-0.6951289E+04)
number of electron 378.1675353 magnetization
augmentation part -38.5750038 magnetization
Broyden mixing:
rms(total) = 0.30734E+03 rms(broyden)= 0.30734E+03
rms(prec ) = 0.30927E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3119
1.7150 1.7150 1.0817 0.9759 0.9759 0.7392 0.7392 0.3980 0.3980 0.4478
0.4478 0.3910 0.3910 0.3225 0.3225 0.2886 0.2886 0.2819 0.2819 0.1864
0.1864 0.1396 0.0945 0.0945 0.0722 0.0722 0.0581 0.0581 0.0401 0.0401
0.0383 0.0383 0.0185 0.0185 0.0189 0.0112 0.0071 0.0050 0.0050 0.0017
0.0017 0.0021 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67868.48778542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.51920248
PAW double counting = 55446679.02698775-55445063.92772728
entropy T*S EENTRO = 0.64718667
eigenvalues EBANDS = -868623.53229358
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -864843.36000780 eV
energy without entropy = -864844.00719447 energy(sigma->0) = -864843.57573669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.3506595E+05 (-0.2437893E+06)
number of electron 403.0730852 magnetization
augmentation part -41.1616771 magnetization
Broyden mixing:
rms(total) = 0.32422E+03 rms(broyden)= 0.32421E+03
rms(prec ) = 0.32633E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3051
1.7180 1.7180 1.0860 0.9770 0.9770 0.7367 0.7367 0.3981 0.3981 0.4473
0.4473 0.3917 0.3917 0.3217 0.3217 0.2895 0.2895 0.2808 0.2808 0.1857
0.1857 0.1410 0.0939 0.0939 0.0727 0.0727 0.0586 0.0586 0.0404 0.0404
0.0389 0.0389 0.0179 0.0179 0.0189 0.0115 0.0054 0.0054 0.0045 0.0045
0.0020 0.0018 0.0018 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67872.34333091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -302.40669576
PAW double counting = 55464966.24660750-55463350.95500675
entropy T*S EENTRO = 0.40383773
eigenvalues EBANDS = -903675.69212563
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -899909.31388729 eV
energy without entropy = -899909.71772502 energy(sigma->0) = -899909.44849987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.3449871E+06 (-0.1696629E+05)
number of electron 341.3575763 magnetization
augmentation part -35.5278744 magnetization
Broyden mixing:
rms(total) = 0.30224E+03 rms(broyden)= 0.30224E+03
rms(prec ) = 0.30395E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2397
1.6217 1.3016 0.7825 0.7825 0.5792 0.5792 0.5404 0.5404 0.3539 0.2752
0.2752 0.2619 0.2619 0.1744 0.1744 0.1784 0.1253 0.1253 0.1443 0.0789
0.0723 0.0723 0.0384 0.0384 0.0349 0.0349 0.0288 0.0241 0.0241 0.0177
0.0145 0.0088 0.0088 0.0032 0.0019 0.0025 0.0025 0.0002 0.0019 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67873.11171019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.08719929
PAW double counting = 55467736.48851946-55466121.12802809
entropy T*S EENTRO = 0.27082196
eigenvalues EBANDS = -558723.09623433
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -554922.23100395 eV
energy without entropy = -554922.50182592 energy(sigma->0) = -554922.32127794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1761
total energy-change (2. order) :-0.2461225E+07 (-0.2094404E+07)
number of electron 384.1527276 magnetization
augmentation part -40.9682682 magnetization
Broyden mixing:
rms(total) = 0.31557E+03 rms(broyden)= 0.31556E+03
rms(prec ) = 0.31756E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2342
1.6089 1.3174 0.7818 0.7818 0.5779 0.5779 0.5388 0.5388 0.3538 0.2740
0.2740 0.2640 0.2640 0.1861 0.1861 0.1790 0.1197 0.1197 0.1423 0.0790
0.0726 0.0726 0.0377 0.0377 0.0337 0.0337 0.0264 0.0264 0.0277 0.0177
0.0166 0.0092 0.0064 0.0064 0.0024 0.0028 0.0028 0.0020 0.0017 0.0010
0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67820.63046636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -342.40053662
PAW double counting = 57721806.37556420-57720194.47714533
entropy T*S EENTRO = 1.99667172
eigenvalues EBANDS = -3019923.67414905
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3016147.37723490 eV
energy without entropy = -3016149.37390662 energy(sigma->0) = -3016148.04279214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1743
total energy-change (2. order) : 0.1014888E+07 (-0.6140299E+04)
number of electron 378.7813486 magnetization
augmentation part -41.1150863 magnetization
Broyden mixing:
rms(total) = 0.32409E+03 rms(broyden)= 0.32409E+03
rms(prec ) = 0.32602E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2309
1.6190 1.3207 0.7829 0.7829 0.5731 0.5731 0.5383 0.5383 0.3444 0.2401
0.2401 0.2808 0.2808 0.2570 0.2570 0.1850 0.1436 0.0865 0.0865 0.0897
0.0897 0.0687 0.0391 0.0391 0.0363 0.0363 0.0249 0.0249 0.0249 0.0207
0.0207 0.0117 0.0117 0.0089 0.0089 0.0017 0.0023 0.0023 0.0014 0.0014
0.0016 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67814.70935036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.00367746
PAW double counting = 57717620.62905571-57716008.74963990
entropy T*S EENTRO = 1.36378104
eigenvalues EBANDS = -2005098.22634945
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2001259.26335390 eV
energy without entropy = -2001260.62713494 energy(sigma->0) = -2001259.71794758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1662
total energy-change (2. order) : 0.9514967E+06 (-0.2510523E+06)
number of electron 376.9779282 magnetization
augmentation part -41.0571198 magnetization
Broyden mixing:
rms(total) = 0.33221E+03 rms(broyden)= 0.33221E+03
rms(prec ) = 0.33408E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2285
1.5074 1.5074 0.7872 0.7872 0.5402 0.5402 0.5600 0.5600 0.3516 0.2591
0.2591 0.2738 0.2738 0.2676 0.2676 0.1843 0.1374 0.0842 0.0842 0.0803
0.0803 0.0771 0.0452 0.0452 0.0315 0.0315 0.0295 0.0295 0.0284 0.0227
0.0227 0.0169 0.0123 0.0123 0.0077 0.0077 0.0017 0.0024 0.0024 0.0009
0.0009 0.0019 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67834.64072637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.40889481
PAW double counting = 57565482.10988440-57563870.27551386
entropy T*S EENTRO = 1.51520055
eigenvalues EBANDS = -1053574.30494648
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1049762.57217003 eV
energy without entropy = -1049764.08737059 energy(sigma->0) = -1049763.07723688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1644
total energy-change (2. order) :-0.5013561E+06 (-0.5181900E+04)
number of electron 386.9562558 magnetization
augmentation part -47.0351075 magnetization
Broyden mixing:
rms(total) = 0.30136E+03 rms(broyden)= 0.30136E+03
rms(prec ) = 0.30344E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2243
1.5320 1.5320 0.7812 0.7812 0.5409 0.5409 0.5533 0.5533 0.3578 0.2643
0.2643 0.2704 0.2704 0.2678 0.2678 0.1843 0.1371 0.0832 0.0832 0.0812
0.0812 0.0783 0.0468 0.0468 0.0328 0.0328 0.0219 0.0219 0.0237 0.0237
0.0180 0.0180 0.0133 0.0133 0.0121 0.0111 0.0111 0.0019 0.0021 0.0021
0.0026 0.0022 0.0022 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67846.14906765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.84149994
PAW double counting = 57634547.46926752-57632935.79046338
entropy T*S EENTRO = 2.31911561
eigenvalues EBANDS = -1554918.08460769
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1551118.64442898 eV
energy without entropy = -1551120.96354460 energy(sigma->0) = -1551119.41746752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1671
total energy-change (2. order) :-0.1339789E+07 (-0.4812503E+04)
number of electron 381.3104387 magnetization
augmentation part -46.8624840 magnetization
Broyden mixing:
rms(total) = 0.31169E+03 rms(broyden)= 0.31169E+03
rms(prec ) = 0.31360E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1962
1.9053 1.6490 0.5131 0.5131 0.3140 0.3140 0.3413 0.3413 0.3405 0.3016
0.2450 0.2450 0.1464 0.0692 0.0692 0.0633 0.0633 0.0506 0.0506 0.0423
0.0423 0.0269 0.0249 0.0245 0.0245 0.0236 0.0236 0.0171 0.0133 0.0133
0.0092 0.0065 0.0065 0.0020 0.0027 0.0027 0.0007 0.0016 0.0016 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67885.08206555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.68435356
PAW double counting = 56656142.42674096-56654526.13988208
entropy T*S EENTRO = 2.06040647
eigenvalues EBANDS = -2894681.34606792
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2890907.33239516 eV
energy without entropy = -2890909.39280162 energy(sigma->0) = -2890908.01919731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 2109
total energy-change (2. order) :-0.1522109E+07 (-0.4196011E+07)
number of electron 357.3739476 magnetization
augmentation part -37.9194926 magnetization
Broyden mixing:
rms(total) = 0.37429E+03 rms(broyden)= 0.37429E+03
rms(prec ) = 0.37571E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1915
1.9058 1.6490 0.5103 0.5103 0.3169 0.3169 0.3438 0.3438 0.3397 0.3015
0.2452 0.2452 0.1473 0.0693 0.0693 0.0628 0.0628 0.0512 0.0512 0.0415
0.0415 0.0272 0.0249 0.0257 0.0257 0.0194 0.0194 0.0163 0.0163 0.0170
0.0081 0.0062 0.0062 0.0017 0.0017 0.0025 0.0025 0.0016 0.0016 0.0019
0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67861.50932936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.47278000
PAW double counting = 56435188.42619459-56433559.13691897
entropy T*S EENTRO = 0.09291966
eigenvalues EBANDS = -4416816.34741229
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4413016.51449983 eV
energy without entropy = -4413016.60741950 energy(sigma->0) = -4413016.54547305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) :-0.1711064E+07 (-0.4274230E+07)
number of electron 376.2029619 magnetization
augmentation part -36.1643140 magnetization
Broyden mixing:
rms(total) = 0.40001E+03 rms(broyden)= 0.40001E+03
rms(prec ) = 0.40149E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1875
1.8933 1.6492 0.5145 0.5145 0.3201 0.3201 0.3388 0.3388 0.3394 0.2992
0.2458 0.2458 0.1474 0.0678 0.0678 0.0640 0.0640 0.0527 0.0527 0.0451
0.0451 0.0279 0.0279 0.0245 0.0270 0.0219 0.0219 0.0155 0.0156 0.0156
0.0172 0.0083 0.0041 0.0041 0.0056 0.0025 0.0025 0.0021 0.0021 0.0003
0.0021 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67882.65134795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -319.09716307
PAW double counting = 56475335.65640870-56473716.35306025
entropy T*S EENTRO = -0.00381007
eigenvalues EBANDS = -6127823.47279642
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6124080.48894252 eV
energy without entropy = -6124080.48513245 energy(sigma->0) = -6124080.48767249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) : 0.1967427E+07 (-0.3253796E+05)
number of electron 388.9348923 magnetization
augmentation part -30.2757693 magnetization
Broyden mixing:
rms(total) = 0.44232E+03 rms(broyden)= 0.44231E+03
rms(prec ) = 0.44405E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1841
1.8950 1.6626 0.5193 0.5193 0.3202 0.3202 0.3365 0.3365 0.3486 0.2866
0.2464 0.2464 0.1470 0.0665 0.0665 0.0595 0.0595 0.0512 0.0512 0.0487
0.0487 0.0300 0.0300 0.0256 0.0256 0.0274 0.0213 0.0143 0.0143 0.0156
0.0156 0.0121 0.0121 0.0113 0.0069 0.0036 0.0036 0.0019 0.0022 0.0022
0.0005 0.0016 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67879.14230149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.27575688
PAW double counting = 56531887.92166168-56530269.11732620
entropy T*S EENTRO = 0.05453971
eigenvalues EBANDS = -4160427.29163891
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4156653.41799556 eV
energy without entropy = -4156653.47253527 energy(sigma->0) = -4156653.43617546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 2082
total energy-change (2. order) : 0.3848846E+07 (-0.5572952E+05)
number of electron 375.5095293 magnetization
augmentation part -40.5762428 magnetization
Broyden mixing:
rms(total) = 0.30573E+03 rms(broyden)= 0.30572E+03
rms(prec ) = 0.30735E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1822
1.9115 1.7034 0.5218 0.5218 0.3182 0.3182 0.3276 0.3276 0.3330 0.2831
0.2505 0.2505 0.1444 0.0849 0.0849 0.0657 0.0657 0.0543 0.0543 0.0476
0.0476 0.0378 0.0275 0.0275 0.0262 0.0245 0.0245 0.0200 0.0200 0.0201
0.0151 0.0109 0.0109 0.0064 0.0048 0.0048 0.0040 0.0040 0.0042 0.0042
0.0018 0.0008 0.0008 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67872.12960609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.56458222
PAW double counting = 56444444.18351901-56442604.28262141
entropy T*S EENTRO = 0.01833928
eigenvalues EBANDS = -311834.09008163
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -307807.43220653 eV
energy without entropy = -307807.45054581 energy(sigma->0) = -307807.43831962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.3699847E+06 (-0.1717868E+05)
number of electron 388.6744099 magnetization
augmentation part -32.5384704 magnetization
Broyden mixing:
rms(total) = 0.42978E+03 rms(broyden)= 0.42977E+03
rms(prec ) = 0.43142E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1608
1.7994 1.7994 0.3469 0.3469 0.3425 0.3425 0.3274 0.2013 0.1071 0.1071
0.0625 0.0625 0.0564 0.0482 0.0482 0.0459 0.0459 0.0405 0.0405 0.0380
0.0339 0.0339 0.0179 0.0179 0.0165 0.0165 0.0152 0.0167 0.0100 0.0100
0.0105 0.0087 0.0020 0.0023 0.0023 0.0021 0.0021 0.0020 0.0013 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67684.12297016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -310.06958506
PAW double counting = 55165332.06646696-55163709.49870155
entropy T*S EENTRO = 0.04420525
eigenvalues EBANDS = -681745.96973134
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -677792.11748937 eV
energy without entropy = -677792.16169462 energy(sigma->0) = -677792.13222445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1902
total energy-change (2. order) :-0.6261795E+06 (-0.1335565E+05)
number of electron 399.7787997 magnetization
augmentation part -30.8789274 magnetization
Broyden mixing:
rms(total) = 0.48510E+03 rms(broyden)= 0.48510E+03
rms(prec ) = 0.48682E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1598
1.8109 1.8109 0.3453 0.3453 0.3348 0.3348 0.3387 0.2065 0.1249 0.1249
0.0624 0.0624 0.0588 0.0588 0.0497 0.0497 0.0443 0.0445 0.0445 0.0435
0.0435 0.0332 0.0332 0.0188 0.0188 0.0169 0.0157 0.0125 0.0125 0.0097
0.0097 0.0101 0.0049 0.0028 0.0021 0.0025 0.0025 0.0023 0.0008 0.0008
0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67571.59972236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.30217755
PAW double counting = 52202396.81828069-52200773.74844921
entropy T*S EENTRO = -0.00995874
eigenvalues EBANDS = -1308070.23341004
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1303971.64261069 eV
energy without entropy = -1303971.63265195 energy(sigma->0) = -1303971.63929111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.6770140E+07 (-0.4415216E+07)
number of electron 398.7051526 magnetization
augmentation part -29.3287275 magnetization
Broyden mixing:
rms(total) = 0.51065E+03 rms(broyden)= 0.51064E+03
rms(prec ) = 0.51231E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1569
1.8088 1.8088 0.3491 0.3491 0.3348 0.3348 0.3388 0.2065 0.1242 0.1242
0.0611 0.0611 0.0581 0.0581 0.0462 0.0488 0.0488 0.0477 0.0477 0.0430
0.0430 0.0405 0.0405 0.0207 0.0176 0.0175 0.0175 0.0165 0.0165 0.0101
0.0084 0.0084 0.0101 0.0087 0.0020 0.0022 0.0022 0.0023 0.0023 0.0018
0.0014 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67472.53175250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.13266364
PAW double counting = 51622291.52921244-51620668.25131370
entropy T*S EENTRO = -0.00569111
eigenvalues EBANDS = -8078331.37469256
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8074111.33407454 eV
energy without entropy = -8074111.32838343 energy(sigma->0) = -8074111.33217750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 2109
total energy-change (2. order) :-0.6008489E+07 (-0.1270426E+08)
number of electron 393.3578620 magnetization
augmentation part -27.2781378 magnetization
Broyden mixing:
rms(total) = 0.54456E+03 rms(broyden)= 0.54456E+03
rms(prec ) = 0.54601E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1541
1.8176 1.8176 0.3513 0.3513 0.3337 0.3337 0.3398 0.2045 0.1254 0.1254
0.0612 0.0612 0.0610 0.0610 0.0517 0.0517 0.0461 0.0460 0.0460 0.0454
0.0454 0.0374 0.0374 0.0185 0.0185 0.0171 0.0171 0.0177 0.0174 0.0138
0.0102 0.0093 0.0072 0.0072 0.0043 0.0021 0.0025 0.0025 0.0030 0.0030
0.0010 0.0010 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67479.29954984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.04172679
PAW double counting = 51648711.17252815-51647088.10811024
entropy T*S EENTRO = -0.01004955
eigenvalues EBANDS = -14086819.65431980
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14082600.50840155 eV
energy without entropy =-14082600.49835200 energy(sigma->0) =-14082600.50505170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) : 0.1176960E+08 (-0.5931585E+04)
number of electron 360.3308942 magnetization
augmentation part -25.2085664 magnetization
Broyden mixing:
rms(total) = 0.47984E+03 rms(broyden)= 0.47984E+03
rms(prec ) = 0.48127E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1506
1.8196 1.8196 0.3487 0.3487 0.3318 0.3318 0.3403 0.2023 0.1170 0.1170
0.0654 0.0654 0.0580 0.0580 0.0520 0.0520 0.0511 0.0434 0.0434 0.0452
0.0452 0.0418 0.0418 0.0196 0.0196 0.0175 0.0175 0.0176 0.0177 0.0148
0.0123 0.0090 0.0067 0.0067 0.0067 0.0067 0.0022 0.0025 0.0025 0.0028
0.0028 0.0010 0.0010 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67438.22096526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.34234387
PAW double counting = 51513698.84485891-51512075.77196704
entropy T*S EENTRO = 0.00605290
eigenvalues EBANDS = -2317246.74086690
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2312998.79240472 eV
energy without entropy = -2312998.79845763 energy(sigma->0) = -2312998.79442236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 2151
total energy-change (2. order) :-0.3532148E+07 (-0.1343348E+07)
number of electron 369.7719487 magnetization
augmentation part -25.7134533 magnetization
Broyden mixing:
rms(total) = 0.47444E+03 rms(broyden)= 0.47444E+03
rms(prec ) = 0.47576E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0735
0.5417 0.3973 0.3973 0.3135 0.3135 0.1639 0.0650 0.0650 0.0625 0.0625
0.0457 0.0457 0.0450 0.0363 0.0363 0.0353 0.0353 0.0310 0.0310 0.0308
0.0198 0.0198 0.0176 0.0176 0.0189 0.0154 0.0108 0.0108 0.0102 0.0102
0.0102 0.0090 0.0029 0.0029 0.0021 0.0013 0.0013 0.0012 0.0010 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67435.07997604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -307.93118410
PAW double counting = 51503192.70364405-51501569.80689564
entropy T*S EENTRO = 0.00836653
eigenvalues EBANDS = -5849352.11738572
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5845146.79060439 eV
energy without entropy = -5845146.79897092 energy(sigma->0) = -5845146.79339323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 2097
total energy-change (2. order) : 0.3417325E+07 (-0.3429545E+05)
number of electron 389.4543015 magnetization
augmentation part -25.1669140 magnetization
Broyden mixing:
rms(total) = 0.53337E+03 rms(broyden)= 0.53337E+03
rms(prec ) = 0.53488E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0751
0.5246 0.3973 0.3973 0.2961 0.2961 0.1612 0.1612 0.0629 0.0629 0.0631
0.0631 0.0561 0.0561 0.0494 0.0494 0.0367 0.0367 0.0283 0.0283 0.0281
0.0283 0.0189 0.0189 0.0187 0.0169 0.0185 0.0185 0.0171 0.0171 0.0102
0.0089 0.0089 0.0091 0.0029 0.0029 0.0020 0.0016 0.0016 0.0013 0.0010
0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67561.87713911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -298.27072028
PAW double counting = 50524437.99413852-50522815.00897939
entropy T*S EENTRO = -0.03351541
eigenvalues EBANDS = -2431909.68743512
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2427821.45082426 eV
energy without entropy = -2427821.41730885 energy(sigma->0) = -2427821.43965246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 2193
total energy-change (2. order) :-0.1102552E+07 (-0.1834233E+07)
number of electron 373.8338295 magnetization
augmentation part -17.8504164 magnetization
Broyden mixing:
rms(total) = 0.53649E+03 rms(broyden)= 0.53649E+03
rms(prec ) = 0.53774E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0748
0.5281 0.3985 0.3985 0.2992 0.2992 0.1546 0.1546 0.0944 0.0585 0.0623
0.0623 0.0573 0.0573 0.0451 0.0451 0.0465 0.0465 0.0414 0.0318 0.0318
0.0300 0.0239 0.0209 0.0209 0.0186 0.0167 0.0167 0.0163 0.0107 0.0092
0.0067 0.0067 0.0067 0.0067 0.0041 0.0041 0.0020 0.0027 0.0027 0.0006
0.0012 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67563.47560806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.48081152
PAW double counting = 50616216.29729883-50614595.61622983
entropy T*S EENTRO = 0.00675609
eigenvalues EBANDS = -3534493.91871813
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3530373.75448608 eV
energy without entropy = -3530373.76124217 energy(sigma->0) = -3530373.75673811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 2163
total energy-change (2. order) :-0.3881937E+07 (-0.5761800E+07)
number of electron 393.2848400 magnetization
augmentation part -23.6522828 magnetization
Broyden mixing:
rms(total) = 0.60006E+03 rms(broyden)= 0.60006E+03
rms(prec ) = 0.60155E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0722
0.5310 0.3456 0.3456 0.2942 0.2942 0.1922 0.1185 0.1185 0.0645 0.0645
0.0644 0.0644 0.0532 0.0514 0.0514 0.0474 0.0474 0.0382 0.0309 0.0309
0.0309 0.0266 0.0209 0.0209 0.0186 0.0170 0.0170 0.0136 0.0131 0.0131
0.0118 0.0118 0.0096 0.0079 0.0079 0.0020 0.0028 0.0028 0.0016 0.0016
0.0011 0.0011 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67550.65471671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.91503083
PAW double counting = 50599015.18905452-50597394.51680907
entropy T*S EENTRO = -0.02593399
eigenvalues EBANDS = -7416422.22129062
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7412310.71190017 eV
energy without entropy = -7412310.68596618 energy(sigma->0) = -7412310.70325550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 2172
total energy-change (2. order) :-0.5662268E+06 (-0.6646328E+07)
number of electron 404.3885772 magnetization
augmentation part -20.4774644 magnetization
Broyden mixing:
rms(total) = 0.62480E+03 rms(broyden)= 0.62480E+03
rms(prec ) = 0.62630E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0726
0.5340 0.3921 0.3921 0.3022 0.3022 0.1756 0.1106 0.1106 0.0650 0.0650
0.0595 0.0595 0.0570 0.0570 0.0399 0.0399 0.0405 0.0387 0.0325 0.0325
0.0304 0.0256 0.0256 0.0194 0.0194 0.0191 0.0191 0.0173 0.0173 0.0158
0.0158 0.0103 0.0096 0.0096 0.0107 0.0103 0.0028 0.0028 0.0020 0.0016
0.0016 0.0012 0.0012 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67643.87322666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.87525744
PAW double counting = 50819596.84655744-50817974.83752587
entropy T*S EENTRO = 0.03246952
eigenvalues EBANDS = -7982591.24244391
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7978537.51660040 eV
energy without entropy = -7978537.54906991 energy(sigma->0) = -7978537.52742357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 2268
total energy-change (2. order) : 0.6469922E+07 (-0.5225206E+06)
number of electron 367.0483046 magnetization
augmentation part -15.2099394 magnetization
Broyden mixing:
rms(total) = 0.55514E+03 rms(broyden)= 0.55514E+03
rms(prec ) = 0.55637E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0502
0.2640 0.1813 0.1813 0.1574 0.1574 0.1422 0.1422 0.0992 0.0607 0.0607
0.0584 0.0584 0.0410 0.0410 0.0383 0.0383 0.0347 0.0347 0.0266 0.0195
0.0195 0.0178 0.0178 0.0178 0.0115 0.0115 0.0106 0.0106 0.0107 0.0086
0.0086 0.0075 0.0044 0.0044 0.0019 0.0022 0.0022 0.0009 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67633.90472202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.26674296
PAW double counting = 50769749.19920819-50768127.13236798
entropy T*S EENTRO = 0.02487789
eigenvalues EBANDS = -1512702.14360948
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1508615.79052983 eV
energy without entropy = -1508615.81540772 energy(sigma->0) = -1508615.79882246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.6370847E+08 (-0.6293851E+05)
number of electron 361.4679718 magnetization
augmentation part -15.3907431 magnetization
Broyden mixing:
rms(total) = 0.51560E+03 rms(broyden)= 0.51559E+03
rms(prec ) = 0.51707E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0577
0.3719 0.2024 0.1921 0.1921 0.1673 0.1673 0.1408 0.1408 0.0973 0.0641
0.0641 0.0587 0.0587 0.0420 0.0420 0.0398 0.0398 0.0345 0.0345 0.0265
0.0193 0.0193 0.0155 0.0155 0.0176 0.0137 0.0125 0.0125 0.0103 0.0112
0.0087 0.0087 0.0075 0.0039 0.0039 0.0019 0.0025 0.0025 0.0008 0.0008
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67824.13893457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -304.70286363
PAW double counting = 54299392.97339797-54297775.65618571
entropy T*S EENTRO = -0.03149321
eigenvalues EBANDS = -65220894.75357609
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65217080.87682872 eV
energy without entropy =-65217080.84533551 energy(sigma->0) =-65217080.86633098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1815
total energy-change (2. order) : 0.6435569E+08 (-0.6908268E+04)
number of electron 401.5626072 magnetization
augmentation part -39.7266835 magnetization
Broyden mixing:
rms(total) = 0.34648E+03 rms(broyden)= 0.34645E+03
rms(prec ) = 0.34798E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0698
0.7481 0.2173 0.2173 0.2095 0.1703 0.1703 0.1731 0.1202 0.1202 0.0860
0.0640 0.0640 0.0586 0.0586 0.0455 0.0455 0.0394 0.0394 0.0348 0.0348
0.0272 0.0192 0.0192 0.0158 0.0158 0.0176 0.0135 0.0125 0.0125 0.0113
0.0102 0.0084 0.0084 0.0074 0.0039 0.0039 0.0019 0.0026 0.0026 0.0007
0.0007 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67874.91283387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -312.24377061
PAW double counting = 54998599.57126842-54996993.67301176
entropy T*S EENTRO = -0.01841322
eigenvalues EBANDS = -865131.22130660
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -861387.06524112 eV
energy without entropy = -861387.04682789 energy(sigma->0) = -861387.05910338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) :-0.4362136E+06 (-0.9131004E+06)
number of electron 391.1504010 magnetization
augmentation part -45.7075054 magnetization
Broyden mixing:
rms(total) = 0.27498E+03 rms(broyden)= 0.27497E+03
rms(prec ) = 0.27665E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0758
0.7970 0.2761 0.2761 0.2290 0.1771 0.1771 0.1423 0.1423 0.1221 0.1221
0.0940 0.0651 0.0651 0.0585 0.0585 0.0456 0.0456 0.0412 0.0412 0.0340
0.0340 0.0271 0.0189 0.0189 0.0184 0.0154 0.0154 0.0130 0.0130 0.0120
0.0114 0.0114 0.0082 0.0082 0.0075 0.0043 0.0043 0.0019 0.0023 0.0023
0.0006 0.0007 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -68272.81005138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.41310810
PAW double counting = 54736035.37924046-54734434.02570771
entropy T*S EENTRO = 0.01404781
eigenvalues EBANDS = -1300995.23417704
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1297600.65692943 eV
energy without entropy = -1297600.67097724 energy(sigma->0) = -1297600.66161203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.4581347E+06 (-0.4350250E+06)
number of electron 362.6308534 magnetization
augmentation part -42.3622727 magnetization
Broyden mixing:
rms(total) = 0.26001E+03 rms(broyden)= 0.26001E+03
rms(prec ) = 0.26154E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0828
0.8082 0.3431 0.3431 0.2092 0.2092 0.1790 0.1790 0.1539 0.1539 0.1338
0.1338 0.0950 0.0639 0.0639 0.0592 0.0592 0.0448 0.0448 0.0415 0.0415
0.0344 0.0344 0.0270 0.0190 0.0190 0.0181 0.0155 0.0155 0.0130 0.0130
0.0115 0.0115 0.0112 0.0085 0.0085 0.0073 0.0041 0.0041 0.0019 0.0024
0.0024 0.0007 0.0007 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -68444.41650323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.87461035
PAW double counting = 54493090.32488900-54491494.65132575
entropy T*S EENTRO = 0.24870805
eigenvalues EBANDS = -842658.03302760
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839465.96904334 eV
energy without entropy = -839466.21775140 energy(sigma->0) = -839466.05194603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1740
total energy-change (2. order) :-0.4698980E+07 (-0.7231128E+04)
number of electron 381.5845759 magnetization
augmentation part -47.8351547 magnetization
Broyden mixing:
rms(total) = 0.27505E+03 rms(broyden)= 0.27505E+03
rms(prec ) = 0.27693E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1051
0.9809 0.5805 0.5805 0.4019 0.4019 0.1899 0.1899 0.1177 0.1177 0.0831
0.0758 0.0758 0.0423 0.0295 0.0295 0.0330 0.0330 0.0356 0.0307 0.0203
0.0203 0.0171 0.0171 0.0135 0.0135 0.0133 0.0133 0.0089 0.0089 0.0054
0.0054 0.0054 0.0037 0.0037 0.0016 0.0014 0.0014 0.0003 0.0003 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -68342.50549709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -321.29250658
PAW double counting = 53414735.11022896-53413135.25917677
entropy T*S EENTRO = 0.06795076
eigenvalues EBANDS = -5541707.60225334
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5538446.04842753 eV
energy without entropy = -5538446.11637829 energy(sigma->0) = -5538446.07107778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1605
total energy-change (2. order) :-0.2022892E+08 (-0.6685861E+07)
number of electron 399.7664746 magnetization
augmentation part -54.9894619 magnetization
Broyden mixing:
rms(total) = 0.45520E+03 rms(broyden)= 0.45519E+03
rms(prec ) = 0.45658E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1078
0.9323 0.9323 0.4515 0.4112 0.4112 0.1925 0.1925 0.1216 0.0982 0.0982
0.0803 0.0595 0.0595 0.0455 0.0455 0.0294 0.0306 0.0216 0.0216 0.0214
0.0214 0.0201 0.0143 0.0143 0.0117 0.0096 0.0096 0.0095 0.0095 0.0083
0.0063 0.0063 0.0042 0.0042 0.0049 0.0028 0.0028 0.0016 0.0014 0.0014
0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -68854.40665711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -192.84406566
PAW double counting = 46715821.12744605-46714184.47749637
entropy T*S EENTRO = 0.04142149
eigenvalues EBANDS = -25770282.51493358
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25767367.64145866 eV
energy without entropy =-25767367.68288014 energy(sigma->0) =-25767367.65526582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1590
total energy-change (2. order) :-0.2531004E+08 (-0.1368485E+05)
number of electron 332.2624519 magnetization
augmentation part -42.9930981 magnetization
Broyden mixing:
rms(total) = 0.25970E+03 rms(broyden)= 0.25970E+03
rms(prec ) = 0.26173E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1224
1.0745 1.0745 0.4538 0.4538 0.3425 0.3425 0.2037 0.2037 0.1454 0.1454
0.0828 0.0821 0.0821 0.0451 0.0451 0.0389 0.0364 0.0298 0.0298 0.0267
0.0267 0.0203 0.0203 0.0172 0.0172 0.0144 0.0144 0.0118 0.0118 0.0090
0.0090 0.0053 0.0052 0.0052 0.0037 0.0037 0.0016 0.0015 0.0015 0.0004
0.0004 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -68838.58219567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -157.70065461
PAW double counting = 46248102.99905196-46246464.09644090
entropy T*S EENTRO = 0.05728313
eigenvalues EBANDS = -51080375.44597514
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51077407.33610471 eV
energy without entropy =-51077407.39338784 energy(sigma->0) =-51077407.35519908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1617
total energy-change (2. order) :-0.4215404E+08 (-0.3680288E+07)
number of electron 348.0325673 magnetization
augmentation part -45.5017554 magnetization
Broyden mixing:
rms(total) = 0.10022E+04 rms(broyden)= 0.10022E+04
rms(prec ) = 0.10028E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1262
1.0602 1.0602 0.5510 0.4188 0.4188 0.3579 0.2003 0.1860 0.1860 0.1398
0.1398 0.0847 0.0810 0.0810 0.0475 0.0427 0.0427 0.0382 0.0315 0.0315
0.0269 0.0269 0.0202 0.0202 0.0174 0.0174 0.0137 0.0137 0.0112 0.0112
0.0092 0.0092 0.0054 0.0047 0.0047 0.0039 0.0039 0.0016 0.0016 0.0016
0.0004 0.0004 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -68426.60693224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.95821670
PAW double counting = 43240045.22555332-43238400.88136081
entropy T*S EENTRO = 0.13111172
eigenvalues EBANDS = -93234726.64612517
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93231444.30314334 eV
energy without entropy =-93231444.43425506 energy(sigma->0) =-93231444.34684725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1530
total energy-change (2. order) : 0.9281352E+08 (-0.1978907E+05)
number of electron 424.9213021 magnetization
augmentation part -47.4976250 magnetization
Broyden mixing:
rms(total) = 0.29113E+03 rms(broyden)= 0.29112E+03
rms(prec ) = 0.29348E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1303
1.0793 1.0793 0.5555 0.4286 0.4286 0.2994 0.2994 0.2188 0.1719 0.1719
0.1742 0.1248 0.0839 0.0812 0.0812 0.0481 0.0433 0.0433 0.0362 0.0270
0.0270 0.0285 0.0285 0.0201 0.0201 0.0173 0.0173 0.0144 0.0144 0.0117
0.0117 0.0091 0.0091 0.0053 0.0049 0.0049 0.0038 0.0038 0.0016 0.0015
0.0015 0.0004 0.0004 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -69681.77948595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -218.43229714
PAW double counting = 44502340.79031023-44500706.69620568
entropy T*S EENTRO = 0.02487063
eigenvalues EBANDS = -419979.34207147
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417920.00205284 eV
energy without entropy = -417920.02692348 energy(sigma->0) = -417920.01034305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1677
total energy-change (2. order) :-0.2817441E+08 (-0.1618113E+08)
number of electron 399.8092867 magnetization
augmentation part -37.4313539 magnetization
Broyden mixing:
rms(total) = 0.31148E+03 rms(broyden)= 0.31142E+03
rms(prec ) = 0.31381E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1423
1.3840 1.0502 0.5461 0.4253 0.4253 0.2526 0.2526 0.1638 0.1638 0.1322
0.1322 0.1118 0.1118 0.0850 0.0850 0.0800 0.0516 0.0328 0.0328 0.0293
0.0222 0.0222 0.0124 0.0124 0.0112 0.0112 0.0079 0.0076 0.0076 0.0079
0.0055 0.0037 0.0037 0.0024 0.0015 0.0012 0.0012 0.0003 0.0007 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -70042.08679428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -102.41207013
PAW double counting = 43362531.62353125-43360892.89724394
entropy T*S EENTRO = -0.02564029
eigenvalues EBANDS = -28594153.51798591
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28592333.88337676 eV
energy without entropy =-28592333.85773647 energy(sigma->0) =-28592333.87483000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1761
total energy-change (2. order) :-0.2183577E+08 (-0.1129731E+08)
number of electron 415.7104919 magnetization
augmentation part -29.2372587 magnetization
Broyden mixing:
rms(total) = 0.38136E+03 rms(broyden)= 0.38133E+03
rms(prec ) = 0.38305E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1469
1.4547 1.0270 0.5837 0.4276 0.4276 0.2571 0.2571 0.2309 0.1653 0.1653
0.1146 0.1146 0.1283 0.1283 0.0796 0.0825 0.0825 0.0530 0.0338 0.0338
0.0306 0.0275 0.0202 0.0109 0.0109 0.0114 0.0114 0.0083 0.0079 0.0071
0.0071 0.0048 0.0034 0.0034 0.0031 0.0015 0.0015 0.0012 0.0003 0.0006
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -68431.66182459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -94.59166569
PAW double counting = 32786503.65991789-32784649.61515215
entropy T*S EENTRO = -0.00714771
eigenvalues EBANDS = -50431753.37236817
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50428100.15541390 eV
energy without entropy =-50428100.14826618 energy(sigma->0) =-50428100.15303133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 1677
total energy-change (2. order) : 0.4272217E+08 (-0.7923000E+05)
number of electron 401.0605436 magnetization
augmentation part -30.4586597 magnetization
Broyden mixing:
rms(total) = 0.23042E+03 rms(broyden)= 0.23039E+03
rms(prec ) = 0.23378E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1685
1.8097 0.8883 0.8883 0.4514 0.4514 0.4128 0.2929 0.2580 0.2580 0.1661
0.1661 0.1152 0.1152 0.1317 0.1317 0.0807 0.0831 0.0831 0.0529 0.0339
0.0339 0.0310 0.0267 0.0203 0.0112 0.0112 0.0114 0.0114 0.0081 0.0072
0.0072 0.0078 0.0047 0.0035 0.0035 0.0029 0.0015 0.0015 0.0012 0.0003
0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -67958.43563153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -94.83142961
PAW double counting = 32123662.60458634-32121792.81645713
entropy T*S EENTRO = -0.00153103
eigenvalues EBANDS = -7710071.76934290
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7705929.81697933 eV
energy without entropy = -7705929.81544830 energy(sigma->0) = -7705929.81646899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 2082
total energy-change (2. order) :-0.1921425E+12 (-0.1921438E+12)
number of electron 565.2331428 magnetization
augmentation part -37.1135564 magnetization
Broyden mixing:
rms(total) = 0.42320E+03 rms(broyden)= 0.42318E+03
rms(prec ) = 0.42473E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1727
2.0026 0.9154 0.9154 0.4798 0.4302 0.4302 0.2776 0.2508 0.2508 0.1759
0.1759 0.1320 0.1320 0.1150 0.1150 0.0914 0.0914 0.0809 0.0568 0.0568
0.0442 0.0297 0.0297 0.0274 0.0199 0.0126 0.0126 0.0111 0.0111 0.0087
0.0071 0.0071 0.0077 0.0051 0.0040 0.0040 0.0011 0.0011 0.0018 0.0010
0.0010 0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -65733.85427415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -128.61189986
PAW double counting = 31423850.87552777-31421389.07584956
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 1821
total energy-change (2. order) : 0.1921496E+12 (-0.1590734E+05)
number of electron 458.3858266 magnetization
augmentation part -41.2105224 magnetization
Broyden mixing:
rms(total) = 0.32220E+03 rms(broyden)= 0.32220E+03
rms(prec ) = 0.32498E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1679
2.0398 0.8905 0.5990 0.4077 0.4077 0.3865 0.3865 0.2527 0.2527 0.2105
0.2105 0.1594 0.1594 0.1150 0.1150 0.1314 0.1314 0.0813 0.0814 0.0814
0.0510 0.0313 0.0313 0.0273 0.0294 0.0199 0.0112 0.0112 0.0117 0.0117
0.0084 0.0073 0.0073 0.0078 0.0052 0.0032 0.0032 0.0031 0.0016 0.0012
0.0012 0.0006 0.0006 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -64639.54803720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.82935222
PAW double counting = 32002929.87979572-32001073.41530327
entropy T*S EENTRO = 0.00632816
eigenvalues EBANDS = -594285.36875855
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -586616.18379640 eV
energy without entropy = -586616.19012455 energy(sigma->0) = -586616.18590578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 2217
total energy-change (2. order) :-0.2396568E+13 (-0.2364306E+13)
number of electron 541.7020444 magnetization
augmentation part -68.5243726 magnetization
Broyden mixing:
rms(total) = 0.19695E+05 rms(broyden)= 0.19695E+05
rms(prec ) = 0.19695E+05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1735
1.8996 0.9028 0.4872 0.4872 0.3827 0.3827 0.4070 0.2219 0.2219 0.1756
0.1756 0.1741 0.1741 0.0996 0.0996 0.1157 0.1157 0.0682 0.0566 0.0566
0.0401 0.0455 0.0221 0.0221 0.0231 0.0142 0.0113 0.0118 0.0076 0.0076
0.0065 0.0065 0.0042 0.0042 0.0031 0.0022 0.0022 0.0012 0.0000 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -63570.83283742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -87.46325544
PAW double counting = 34137942.85248393-34136312.79527880
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 1713
total energy-change (2. order) : 0.2396560E+13 (-0.8951318E+05)
number of electron 463.0163103 magnetization
augmentation part -15.1261851 magnetization
Broyden mixing:
rms(total) = 0.64162E+04 rms(broyden)= 0.64162E+04
rms(prec ) = 0.64165E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1752
1.9986 0.8570 0.5505 0.5505 0.3869 0.3869 0.4115 0.2773 0.1911 0.1811
0.1811 0.1650 0.1650 0.1255 0.1255 0.0951 0.0951 0.0653 0.0653 0.0464
0.0464 0.0456 0.0252 0.0210 0.0210 0.0156 0.0133 0.0133 0.0128 0.0079
0.0079 0.0077 0.0062 0.0062 0.0053 0.0032 0.0012 0.0012 0.0011 0.0002
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -59637.09555587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.57230590
PAW double counting = 34310308.53425777-34308535.95334289
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -8140505.87857616
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8127984.38228681 eV
energy without entropy = -8127984.38808472 energy(sigma->0) = -8127984.38421945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.2967790E+09 (-0.1986304E+09)
number of electron 466.3182346 magnetization
augmentation part -4.7180735 magnetization
Broyden mixing:
rms(total) = 0.51104E+04 rms(broyden)= 0.51104E+04
rms(prec ) = 0.51106E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1741
2.0673 0.8757 0.5219 0.5219 0.3915 0.3915 0.3867 0.2780 0.2047 0.2047
0.1718 0.1718 0.1062 0.1062 0.1344 0.1163 0.1163 0.0973 0.0899 0.0414
0.0414 0.0375 0.0375 0.0392 0.0251 0.0251 0.0210 0.0167 0.0128 0.0098
0.0098 0.0067 0.0067 0.0066 0.0066 0.0054 0.0032 0.0019 0.0012 0.0006
0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -58935.33841352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -95.71610951
PAW double counting = 35454795.23110524-35452954.44355892
entropy T*S EENTRO = 0.02057897
eigenvalues EBANDS = ******************
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 2355
total energy-change (2. order) :-0.1193099E+12 (-0.1057666E+12)
number of electron 578.3518738 magnetization
augmentation part -25.7337006 magnetization
Broyden mixing:
rms(total) = 0.49216E+04 rms(broyden)= 0.49216E+04
rms(prec ) = 0.49217E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1702
2.0726 0.8762 0.5209 0.5209 0.3918 0.3918 0.3882 0.2778 0.2055 0.2055
0.1724 0.1724 0.1063 0.1063 0.1294 0.1180 0.1180 0.0909 0.0909 0.0441
0.0441 0.0391 0.0364 0.0364 0.0277 0.0277 0.0165 0.0134 0.0134 0.0098
0.0098 0.0065 0.0065 0.0071 0.0071 0.0057 0.0031 0.0031 0.0035 0.0007
0.0007 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -59335.29808707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -122.86020965
PAW double counting = 39417018.43766029-39416806.91998191
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 1746
total energy-change (2. order) : 0.1192718E+12 (-0.8435733E+08)
number of electron 490.0636267 magnetization
augmentation part -28.4022278 magnetization
Broyden mixing:
rms(total) = 0.12294E+05 rms(broyden)= 0.12294E+05
rms(prec ) = 0.12294E+05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1671
2.0762 0.8756 0.5215 0.5215 0.3910 0.3910 0.3890 0.2775 0.2075 0.2075
0.1766 0.1766 0.1049 0.1049 0.0909 0.0909 0.1250 0.1250 0.1095 0.0474
0.0474 0.0415 0.0415 0.0389 0.0278 0.0278 0.0205 0.0145 0.0128 0.0107
0.0107 0.0086 0.0086 0.0069 0.0069 0.0055 0.0037 0.0020 0.0020 0.0018
0.0018 0.0003 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -59490.29066659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15834724
PAW double counting = 38971058.04069574-38969643.33745163
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 2226
total energy-change (2. order) :-0.1570875E+12 (-0.1559818E+12)
number of electron 571.9060752 magnetization
augmentation part -30.2814608 magnetization
Broyden mixing:
rms(total) = 0.31528E+04 rms(broyden)= 0.31528E+04
rms(prec ) = 0.31530E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1716
1.9233 0.8951 0.5126 0.4425 0.4425 0.3839 0.3839 0.2382 0.1929 0.1554
0.1554 0.1352 0.0719 0.0719 0.0830 0.0830 0.0950 0.0950 0.0798 0.0798
0.0582 0.0452 0.0428 0.0428 0.0345 0.0254 0.0150 0.0150 0.0131 0.0131
0.0101 0.0073 0.0073 0.0056 0.0015 0.0015 0.0029 0.0000 0.0017 0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -59867.67775789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 20.81438472
PAW double counting = 40534703.03187935-40529435.99638320
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 2091
total energy-change (2. order) : 0.1574288E+12 (-0.4027311E+06)
number of electron 503.6303100 magnetization
augmentation part -16.2835485 magnetization
Broyden mixing:
rms(total) = 0.34016E+04 rms(broyden)= 0.34016E+04
rms(prec ) = 0.34018E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1684
1.9223 0.9085 0.5080 0.4444 0.4444 0.3807 0.3807 0.2399 0.1927 0.1549
0.1549 0.1422 0.0809 0.0809 0.0901 0.0901 0.0790 0.0790 0.0694 0.0694
0.0647 0.0554 0.0478 0.0478 0.0450 0.0207 0.0207 0.0125 0.0130 0.0130
0.0129 0.0070 0.0070 0.0070 0.0070 0.0029 0.0028 0.0028 0.0021 0.0001
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -56321.73761407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 29.97780655
PAW double counting = 37247713.63988699-37246189.44468209
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -1639864.40951796
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1624306.54129406 eV
energy without entropy = -1624306.54129406 energy(sigma->0) = -1624306.54129406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 2433
total energy-change (2. order) :-0.5023311E+13 (-0.2456675E+13)
number of electron 553.4583902 magnetization
augmentation part -21.4253406 magnetization
Broyden mixing:
rms(total) = 0.39114E+04 rms(broyden)= 0.39114E+04
rms(prec ) = 0.39115E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1717
1.9259 0.9571 0.5081 0.4460 0.4460 0.3757 0.3757 0.1840 0.2380 0.1995
0.1570 0.1570 0.1431 0.1431 0.1357 0.0863 0.0863 0.0811 0.0811 0.0754
0.0754 0.0506 0.0516 0.0516 0.0307 0.0307 0.0199 0.0199 0.0102 0.0102
0.0103 0.0104 0.0069 0.0069 0.0079 0.0061 0.0032 0.0020 0.0013 0.0013
0.0002 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -56307.12921865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -99.06055930
PAW double counting = 37510832.97383759-37509641.09168007
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = ******************
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 2019
total energy-change (2. order) : 0.5023312E+13 (-0.3962477E+05)
number of electron 567.2164370 magnetization
augmentation part -6.9975146 magnetization
Broyden mixing:
rms(total) = 0.16303E+04 rms(broyden)= 0.16303E+04
rms(prec ) = 0.16310E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1730
1.9324 1.0070 0.5393 0.4313 0.4313 0.3723 0.3723 0.1718 0.2390 0.1970
0.1970 0.1971 0.1562 0.1562 0.0895 0.0895 0.1161 0.0916 0.0916 0.0900
0.0900 0.0660 0.0450 0.0489 0.0489 0.0314 0.0217 0.0217 0.0111 0.0111
0.0116 0.0109 0.0109 0.0090 0.0078 0.0078 0.0046 0.0025 0.0034 0.0034
0.0022 0.0007 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -55661.41846002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -37.95837258
PAW double counting = 35364689.43930452-35362940.36458336
entropy T*S EENTRO = 0.01430622
eigenvalues EBANDS = -404766.00280780
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388390.85778649 eV
energy without entropy = -388390.87209271 energy(sigma->0) = -388390.86255523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 1713
total energy-change (2. order) :-0.1228045E+09 (-0.1173343E+09)
number of electron 478.7989824 magnetization
augmentation part -5.3591004 magnetization
Broyden mixing:
rms(total) = 0.58835E+04 rms(broyden)= 0.58835E+04
rms(prec ) = 0.58838E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1721
1.9339 1.0041 0.5424 0.4188 0.4188 0.3704 0.3704 0.2061 0.2061 0.2439
0.1715 0.1602 0.1602 0.1280 0.1280 0.1313 0.1313 0.0944 0.1206 0.0976
0.0976 0.0708 0.0457 0.0550 0.0444 0.0444 0.0297 0.0297 0.0276 0.0118
0.0093 0.0093 0.0086 0.0088 0.0088 0.0076 0.0076 0.0058 0.0036 0.0033
0.0020 0.0012 0.0012 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -53985.36482810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -11.02378330
PAW double counting = 34304742.47674948-34302758.90160143
entropy T*S EENTRO = 0.00579795
eigenvalues EBANDS = ******************
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.1539785E+08 (-0.1053801E+09)
number of electron 570.7332267 magnetization
augmentation part -2.8895574 magnetization
Broyden mixing:
rms(total) = 0.10335E+04 rms(broyden)= 0.10335E+04
rms(prec ) = 0.10343E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1765
1.9019 1.0275 0.5391 0.3961 0.3961 0.2165 0.2165 0.2188 0.2188 0.2169
0.1887 0.1887 0.1487 0.1483 0.1483 0.0951 0.1164 0.1035 0.1035 0.0735
0.0735 0.0616 0.0385 0.0385 0.0393 0.0393 0.0223 0.0223 0.0096 0.0126
0.0084 0.0084 0.0063 0.0063 0.0033 0.0033 0.0017 0.0017 0.0004 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -54585.29151835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -136.80773540
PAW double counting = 35040392.52056523-35038607.45261217
entropy T*S EENTRO = -0.01632075
eigenvalues EBANDS = ******************
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.4686134E+10 (-0.4740601E+10)
number of electron 531.9938965 magnetization
augmentation part -1.3231505 magnetization
Broyden mixing:
rms(total) = 0.14453E+04 rms(broyden)= 0.14453E+04
rms(prec ) = 0.14458E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1815
1.9217 1.0264 0.5360 0.4122 0.4122 0.2314 0.2314 0.2652 0.2652 0.1629
0.1629 0.1921 0.1921 0.2238 0.0920 0.0920 0.1255 0.1255 0.1368 0.1134
0.1134 0.1092 0.0384 0.0399 0.0399 0.0345 0.0345 0.0321 0.0219 0.0104
0.0104 0.0085 0.0084 0.0067 0.0040 0.0040 0.0028 0.0028 0.0000 0.0002
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -60238.11193637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 84.67428393
PAW double counting = 35353924.13670208-35173576.74284908
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 1821
total energy-change (2. order) : 0.4793220E+10 (-0.1336827E+06)
number of electron 507.0853448 magnetization
augmentation part -5.8281324 magnetization
Broyden mixing:
rms(total) = 0.25548E+04 rms(broyden)= 0.25548E+04
rms(prec ) = 0.25552E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1791
1.9304 1.0327 0.5326 0.4200 0.4200 0.2667 0.2667 0.2250 0.2250 0.2200
0.1991 0.1991 0.1653 0.1653 0.1493 0.0938 0.0938 0.1188 0.1188 0.1137
0.1137 0.0689 0.0689 0.0762 0.0389 0.0406 0.0406 0.0332 0.0124 0.0124
0.0100 0.0098 0.0086 0.0086 0.0067 0.0067 0.0053 0.0028 0.0028 0.0004
0.0005 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -59841.46040840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -6.85565094
PAW double counting = 35191351.31713994-35189555.03809834
entropy T*S EENTRO = 0.00769595
eigenvalues EBANDS = -721073.30844348
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -708799.90493873 eV
energy without entropy = -708799.91263469 energy(sigma->0) = -708799.90750405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 2604
total energy-change (2. order) :-0.3723752E+13 (-0.3705304E+13)
number of electron 636.8439206 magnetization
augmentation part -1024.8950773 magnetization
Broyden mixing:
rms(total) = 0.24611E+06 rms(broyden)= 0.24611E+06
rms(prec ) = 0.24611E+06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1796
1.9333 1.0175 0.5426 0.4167 0.4167 0.3148 0.3148 0.2659 0.2659 0.2025
0.2025 0.2174 0.1595 0.1595 0.1154 0.1479 0.1254 0.1254 0.1087 0.1087
0.0737 0.0708 0.0708 0.0786 0.0442 0.0442 0.0397 0.0397 0.0195 0.0182
0.0102 0.0111 0.0070 0.0070 0.0073 0.0073 0.0047 0.0034 0.0015 0.0015
0.0005 0.0005 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 48099.74078647
-Hartree energ DENC = -59374.04926297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -52.38492512
PAW double counting = 34312126.71157750-34335016.15335163
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
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----------------------------------------- Iteration 1( 104) ---------------------------------------
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| 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 : 4827 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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