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 2025.01.13 08:59:10
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 0.77
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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 1.30 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 C 08Apr2002 :
energy of atom 4 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 0.004 0.368 0.268- 3 2.37 51 2.37 14 2.37 2 2.37
2 0.004 0.436 0.184- 4 2.37 52 2.37 13 2.37 1 2.37
3 0.254 0.368 0.351- 32 2.37 1 2.37 49 2.37 20 2.37
4 0.254 0.436 0.101- 47 2.37 2 2.37 50 2.37 35 2.37
5 0.120 0.610 0.083- 171 0.81 144 1.52 53 1.56 12 1.78 116 2.14 85 2.37 87 2.47 7 2.52
58 2.53
6 0.195 0.154 0.158- 97 2.02 56 2.33
7 0.970 0.640 0.209- 143 1.02 116 1.75 39 2.06 12 2.39 5 2.52
8 0.479 0.145 0.065- 97 1.77 99 1.77 54 2.23 43 2.53
9 0.995 0.224 0.255- 59 2.26 11 2.42 14 2.48
10 0.004 0.542 0.239- 13 1.18 58 1.32 12 1.59 53 2.07
11 0.254 0.224 0.338- 57 2.30 9 2.42
12 0.071 0.566 0.158- 53 0.58 58 0.89 171 1.01 10 1.59 5 1.78 7 2.39 13 2.58
13 0.004 0.504 0.268- 10 1.18 58 1.97 15 2.37 63 2.37 2 2.37 12 2.58
14 0.004 0.300 0.184- 16 2.37 64 2.37 1 2.37 9 2.48
15 0.254 0.504 0.351- 123 1.61 20 2.37 61 2.37 13 2.37
16 0.254 0.300 0.101- 35 2.37 14 2.37 62 2.37
17 0.004 0.368 0.601- 146 0.49 30 2.37 67 2.37 19 2.37 18 2.37
18 0.004 0.436 0.518- 29 2.37 20 2.37 68 2.37 17 2.37
19 0.254 0.368 0.684- 141 1.05 65 2.37 17 2.37 48 2.37 36 2.37 92 2.51
20 0.254 0.436 0.434- 15 2.37 18 2.37 66 2.37 3 2.37
21 0.581 0.647 0.779- 119 1.12 55 2.61
22 0.212 0.142 0.530- 100 1.94 24 2.34
23 0.712 0.749 0.212-
24 0.431 0.136 0.432- 173 1.88 172 2.00 101 2.11 22 2.34
25 0.038 0.229 0.601- 75 2.21 30 2.47 27 2.63
26 0.935 0.539 0.569- 29 1.24 79 2.55
27 0.349 0.224 0.666- 152 0.82 73 1.79 25 2.63
28 0.104 0.762 0.438-
29 0.004 0.504 0.601- 26 1.24 18 2.37 31 2.37 79 2.37
30 0.004 0.300 0.518- 17 2.37 32 2.37 80 2.37 25 2.47
31 0.254 0.504 0.684- 147 1.08 77 2.37 29 2.37 36 2.37
32 0.254 0.300 0.434- 153 0.81 3 2.37 78 2.37 30 2.37
33 0.004 0.368 0.934- 74 2.25 46 2.37 35 2.37 83 2.37 34 2.37
34 0.004 0.436 0.851- 74 1.93 45 2.37 36 2.37 84 2.37 33 2.37
35 0.254 0.368 0.018- 16 2.37 33 2.37 81 2.37 4 2.37
36 0.254 0.436 0.768- 74 1.89 34 2.37 82 2.37 31 2.37 19 2.37 92 2.64
37 0.879 0.723 0.989- 55 2.21
38 0.194 0.118 0.807- 102 1.83 88 1.93
39 0.107 0.698 0.172- 144 1.39 85 1.39 116 1.59 115 1.98 7 2.06
40 0.499 0.131 0.733- 103 1.59 86 1.81
41 0.149 0.214 0.919- 91 1.92 43 2.26
42 0.809 0.598 0.874- 90 2.01
43 0.417 0.216 0.974- 89 1.95 41 2.26 8 2.53 97 2.54
44 0.774 0.781 0.404-
45 0.004 0.504 0.934- 34 2.37 47 2.37 95 2.37
46 0.004 0.300 0.851- 166 0.98 33 2.37 96 2.37 48 2.37
47 0.254 0.504 0.018- 151 1.19 4 2.37 93 2.37 45 2.37
48 0.254 0.300 0.768- 46 2.37 94 2.37 19 2.37
49 0.504 0.368 0.268- 159 1.60 51 2.37 3 2.37 62 2.37 50 2.37
50 0.504 0.436 0.184- 155 1.69 161 1.69 4 2.37 52 2.37 61 2.37 49 2.37
51 0.754 0.368 0.351- 80 2.37 49 2.37 1 2.37 68 2.37
52 0.754 0.436 0.101- 95 2.37 50 2.37 2 2.37 83 2.37
53 0.115 0.562 0.130- 12 0.58 171 0.75 58 1.01 5 1.56 10 2.07
54 0.695 0.153 0.153- 8 2.23 56 2.53
55 0.687 0.684 0.916- 37 2.21 21 2.61
56 0.966 0.148 0.067- 105 1.79 97 2.30 6 2.33 91 2.47 54 2.53
57 0.498 0.226 0.258- 11 2.30 62 2.43 59 2.46
58 0.109 0.539 0.176- 12 0.89 53 1.01 10 1.32 171 1.72 13 1.97 5 2.53
59 0.765 0.224 0.339- 9 2.26 57 2.46
60 0.573 0.548 0.292- 61 1.41 63 2.11
61 0.504 0.504 0.268- 155 1.09 60 1.41 63 2.37 15 2.37 50 2.37
62 0.504 0.300 0.184- 16 2.37 64 2.37 49 2.37 57 2.43
63 0.754 0.504 0.351- 60 2.11 68 2.37 61 2.37 13 2.37
64 0.754 0.300 0.101- 176 1.76 83 2.37 14 2.37 62 2.37
65 0.504 0.368 0.601- 92 2.31 78 2.37 19 2.37 67 2.37 66 2.37
66 0.504 0.436 0.518- 169 0.31 77 2.37 20 2.37 68 2.37 65 2.37
67 0.754 0.368 0.684- 92 1.93 65 2.37 17 2.37 96 2.37 84 2.37
68 0.754 0.436 0.434- 63 2.37 18 2.37 66 2.37 51 2.37
69 0.623 0.757 0.646- 76 2.51
70 0.744 0.137 0.538- 106 1.94 72 2.41
71 0.464 0.506 0.825- 93 1.82 113 1.88 82 2.06
72 0.934 0.136 0.421- 174 1.99 107 2.07 70 2.41
73 0.541 0.223 0.605- 27 1.79 75 2.23 78 2.63
74 0.221 0.404 0.867- 36 1.89 34 1.93 33 2.25 82 2.39 81 2.65
75 0.792 0.229 0.671- 25 2.21 73 2.23 96 2.60
76 0.820 0.712 0.553- 69 2.51
77 0.504 0.504 0.601- 66 2.37 31 2.37 79 2.37
78 0.504 0.300 0.518- 168 1.26 65 2.37 80 2.37 32 2.37 73 2.63
79 0.754 0.504 0.684- 29 2.37 77 2.37 84 2.37 26 2.55
80 0.754 0.300 0.434- 51 2.37 30 2.37 78 2.37
81 0.504 0.368 0.934- 176 2.16 94 2.37 35 2.37 83 2.37 82 2.37 74 2.65
82 0.504 0.436 0.851- 71 2.06 92 2.31 93 2.37 36 2.37 84 2.37 81 2.37 74 2.39
83 0.754 0.368 0.018- 176 1.15 64 2.37 81 2.37 33 2.37 52 2.37
84 0.754 0.436 0.768- 92 2.09 82 2.37 34 2.37 79 2.37 67 2.37
85 0.244 0.682 0.124- 144 1.24 39 1.39 116 1.52 121 1.75 5 2.37 87 2.42
86 0.685 0.117 0.794- 158 0.96 40 1.81 108 2.16
87 0.437 0.619 0.088- 121 1.87 85 2.42 5 2.47
88 0.008 0.134 0.735- 109 1.64 38 1.93
89 0.642 0.221 0.922- 43 1.95 91 2.34
90 0.745 0.571 0.983- 95 1.98 113 2.00 42 2.01
91 0.926 0.214 0.970- 41 1.92 89 2.34 56 2.47
92 0.548 0.393 0.734- 67 1.93 84 2.09 82 2.31 65 2.31 19 2.51 36 2.64
93 0.504 0.504 0.934- 113 1.46 71 1.82 82 2.37 95 2.37 47 2.37
94 0.504 0.300 0.851- 81 2.37 48 2.37 96 2.37
95 0.754 0.504 0.018- 90 1.98 52 2.37 45 2.37 93 2.37
96 0.754 0.300 0.768- 46 2.37 94 2.37 67 2.37 75 2.60
97 0.257 0.147 0.039- 8 1.77 6 2.02 56 2.30 43 2.54
98 0.401 0.084 0.199- 126 1.23
99 0.528 0.105 0.987- 127 1.21 8 1.77
100 0.319 0.083 0.560- 177 1.03 128 1.10 22 1.94
101 0.605 0.097 0.359- 172 1.33 24 2.11
102 0.305 0.080 0.881- 130 0.96 38 1.83
103 0.547 0.091 0.670- 131 1.21 40 1.59
104 0.891 0.085 0.203- 132 1.23
105 0.024 0.105 0.991- 56 1.79
106 0.817 0.072 0.557- 134 1.10 70 1.94
107 0.116 0.099 0.356- 174 1.07 135 1.19 72 2.07
108 0.817 0.076 0.886- 136 0.96 86 2.16
109 0.047 0.093 0.668- 88 1.64
110 0.197 0.784 0.243-
111 0.116 0.671 0.464-
112 0.120 0.803 0.716-
113 0.631 0.534 0.894- 93 1.46 71 1.88 90 2.00
114 0.029 0.682 0.775-
115 0.121 0.766 0.146- 145 1.18 39 1.98
116 0.190 0.648 0.191- 144 1.14 85 1.52 39 1.59 7 1.75 5 2.14
117 0.388 0.686 0.857-
118 0.504 0.834 0.994-
119 0.704 0.668 0.776- 21 1.12
120 0.376 0.637 0.943- 142 1.14
121 0.470 0.679 0.131- 85 1.75 87 1.87
122 0.560 0.826 0.511-
123 0.089 0.512 0.409- 15 1.61
124 0.381 0.972 0.688-
125 0.099 0.731 0.656-
126 0.365 0.066 0.266- 98 1.23
127 0.477 0.108 0.917- 99 1.21
128 0.266 0.077 0.622- 100 1.10
129 0.585 0.099 0.280- 172 1.12
130 0.251 0.079 0.933- 102 0.96
131 0.512 0.091 0.598- 103 1.21
132 0.859 0.066 0.269- 104 1.23
133 0.975 0.107 0.916-
134 0.768 0.066 0.618- 106 1.10
135 0.096 0.100 0.284- 107 1.19
136 0.751 0.078 0.935- 108 0.96
137 0.020 0.091 0.591-
138 0.769 0.630 0.349-
139 0.490 0.938 0.302-
140 0.881 0.722 0.702-
141 0.167 0.377 0.731- 19 1.05
142 0.456 0.606 0.966- 120 1.14
143 0.942 0.646 0.149- 7 1.02
144 0.118 0.655 0.132- 116 1.14 85 1.24 39 1.39 5 1.52
145 0.267 0.777 0.146- 115 1.18
146 0.965 0.365 0.624- 17 0.49
147 0.253 0.503 0.619- 31 1.08
148 0.375 0.591 0.815-
149 0.592 0.693 0.265-
150 0.569 0.644 0.530-
151 0.281 0.545 0.019- 47 1.19
152 0.286 0.243 0.642- 27 0.82
153 0.187 0.284 0.458- 32 0.81
154 0.726 0.735 0.747-
155 0.499 0.495 0.204- 61 1.09 50 1.69
156 0.135 0.818 0.841-
157 0.495 0.285 0.368-
158 0.645 0.114 0.850- 86 0.96
159 0.480 0.414 0.324- 49 1.60
160 0.384 0.042 0.492- 177 0.91
161 0.353 0.462 0.243- 50 1.69
162 0.015 0.844 0.613-
163 0.055 0.291 0.032-
164 0.575 0.072 0.094-
165 0.742 0.107 0.975-
166 0.977 0.297 0.793- 46 0.98
167 0.168 0.904 0.053-
168 0.527 0.274 0.457- 78 1.26
169 0.536 0.435 0.529- 66 0.31
170 0.360 0.016 0.416-
171 0.112 0.586 0.110- 53 0.75 5 0.81 12 1.01 58 1.72
172 0.489 0.121 0.316- 129 1.12 101 1.33 24 2.00
173 0.530 0.193 0.463- 24 1.88
174 0.160 0.134 0.364- 107 1.07 72 1.99
175 0.855 0.962 0.373-
176 0.655 0.340 0.034- 83 1.15 64 1.76 81 2.16
177 0.347 0.049 0.543- 160 0.91 100 1.03
-----------------------------------------------------------------------------
| |
| 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)
0.004409600 0.368416590 0.267797360
0.004409600 0.436334400 0.184464020
0.254409600 0.368416590 0.351130690
0.254409600 0.436334400 0.101130690
0.119976260 0.609553440 0.083241510
0.195390430 0.153694990 0.157516120
0.969621090 0.639537450 0.208948840
0.478742390 0.145491560 0.064841740
0.995151650 0.223568100 0.254649370
0.004038510 0.542132440 0.239048930
0.254050640 0.224111530 0.337994090
0.070941010 0.566140690 0.157638180
0.004409600 0.504252200 0.267797360
0.004409600 0.300498790 0.184464020
0.254409600 0.504252200 0.351130690
0.254409600 0.300498790 0.101130690
0.004409600 0.368416590 0.601130690
0.004409600 0.436334400 0.517797360
0.254409600 0.368416590 0.684464020
0.254409600 0.436334400 0.434464020
0.581098380 0.647084410 0.778992940
0.212359530 0.141783730 0.530246040
0.711919390 0.749200060 0.212343640
0.431436950 0.135687260 0.432070570
0.037705370 0.228891420 0.601135530
0.934780840 0.538747580 0.568912390
0.348991810 0.223951890 0.665710120
0.103926520 0.761844390 0.437913720
0.004409600 0.504252200 0.601130690
0.004409600 0.300498790 0.517797360
0.254409600 0.504252200 0.684464020
0.254409600 0.300498790 0.434464020
0.004409600 0.368416590 0.934464020
0.004409600 0.436334400 0.851130690
0.254409600 0.368416590 0.017797360
0.254409600 0.436334400 0.767797360
0.879433760 0.722610870 0.989420820
0.194403330 0.118338140 0.807104720
0.107135450 0.697774430 0.172179150
0.498957030 0.130993610 0.732834020
0.149218270 0.213774900 0.918944910
0.808570500 0.597802610 0.873536180
0.416831280 0.215529500 0.974369580
0.774272920 0.781465350 0.403890410
0.004409600 0.504252200 0.934464020
0.004409600 0.300498790 0.851130690
0.254409600 0.504252200 0.017797360
0.254409600 0.300498790 0.767797360
0.504409600 0.368416590 0.267797360
0.504409600 0.436334400 0.184464020
0.754409600 0.368416590 0.351130690
0.754409600 0.436334400 0.101130690
0.115401010 0.561910670 0.129866170
0.695189540 0.153109680 0.153326340
0.687049970 0.683630760 0.916350940
0.965542480 0.147693990 0.066550450
0.497995140 0.226499250 0.257770240
0.108575170 0.538647260 0.175977090
0.765021650 0.224228960 0.339243230
0.572676110 0.547857700 0.291962630
0.504409600 0.504252200 0.267797360
0.504409600 0.300498790 0.184464020
0.754409600 0.504252200 0.351130690
0.754409600 0.300498790 0.101130690
0.504409600 0.368416590 0.601130690
0.504409600 0.436334400 0.517797360
0.754409600 0.368416590 0.684464020
0.754409600 0.436334400 0.434464020
0.622534380 0.756792190 0.646387580
0.744205190 0.136504980 0.537845210
0.464267330 0.506377830 0.825014070
0.933546520 0.136130570 0.420921790
0.541277110 0.223448390 0.604773950
0.221070730 0.404051450 0.867250850
0.792423900 0.229128440 0.670830800
0.819914830 0.711867100 0.552844360
0.504409600 0.504252200 0.601130690
0.504409600 0.300498790 0.517797360
0.754409600 0.504252200 0.684464020
0.754409600 0.300498790 0.434464020
0.504409600 0.368416590 0.934464020
0.504409600 0.436334400 0.851130690
0.754409600 0.368416590 0.017797360
0.754409600 0.436334400 0.767797360
0.243743000 0.682029160 0.124441950
0.685396390 0.116677260 0.794221990
0.436831510 0.618652630 0.087580480
0.007547760 0.134352230 0.734701490
0.642469410 0.220756810 0.921964870
0.745475050 0.570592080 0.982784520
0.925913330 0.213576850 0.970132260
0.547799320 0.393168440 0.733847460
0.504409600 0.504252200 0.934464020
0.504409600 0.300498790 0.851130690
0.754409600 0.504252200 0.017797360
0.754409600 0.300498790 0.767797360
0.257460120 0.147026080 0.038592150
0.400671310 0.084310920 0.199345570
0.527818490 0.104662540 0.986522560
0.318833670 0.082671040 0.559845250
0.604632610 0.096564640 0.359374060
0.305429490 0.080374800 0.880627060
0.546921740 0.090742970 0.669684940
0.891219300 0.085140150 0.203492500
0.023911160 0.105138290 0.990814440
0.817405960 0.072054780 0.556554450
0.116255380 0.098646470 0.355673650
0.817005070 0.075583510 0.885540190
0.047187780 0.093103940 0.667695820
0.197495660 0.783648840 0.243482160
0.116053420 0.670940250 0.464343030
0.119983010 0.803132590 0.716140290
0.630752880 0.534112600 0.893605410
0.028578110 0.682485820 0.774822260
0.121061600 0.765522890 0.146272790
0.190053630 0.647820550 0.190670640
0.388229830 0.686049420 0.857240570
0.503731790 0.834435550 0.993883460
0.704455270 0.667919340 0.775974510
0.375714130 0.636759410 0.942701530
0.469779870 0.678769730 0.131272240
0.560288310 0.825747330 0.511167940
0.089337420 0.511570510 0.409154150
0.380727950 0.971687480 0.688429750
0.099174330 0.731093930 0.655665580
0.365047510 0.066422850 0.265712510
0.477495180 0.108073830 0.916839460
0.265752030 0.077233010 0.621503970
0.584587600 0.099439780 0.280316120
0.251385870 0.078802630 0.932956560
0.511937520 0.091431440 0.597553690
0.858624600 0.066340500 0.269398810
0.975323280 0.107297150 0.916236140
0.767553410 0.065586590 0.618357350
0.096396030 0.099655990 0.283557870
0.751449210 0.077677920 0.935305610
0.019988730 0.091129730 0.590746550
0.769174630 0.630482610 0.349160610
0.489597310 0.938370370 0.301830690
0.880623450 0.721885830 0.702311200
0.167364380 0.377424930 0.731381160
0.456089800 0.606058040 0.965925410
0.942252560 0.645927140 0.149192300
0.117834930 0.655135540 0.131556370
0.267385180 0.776821420 0.145591620
0.964669380 0.365242190 0.623526090
0.252778490 0.503024800 0.618856430
0.375116980 0.591320170 0.815103140
0.591523640 0.692594530 0.265018570
0.569005320 0.644387510 0.529788970
0.281144970 0.545256780 0.019192210
0.285885140 0.242654850 0.642343110
0.186849310 0.283772790 0.458460490
0.725919280 0.735006700 0.746641370
0.498598620 0.494569580 0.203534050
0.135059650 0.817894480 0.841082020
0.494806240 0.284935670 0.367610810
0.645461470 0.114211810 0.849574440
0.480454170 0.414057880 0.323898220
0.383845000 0.041794510 0.492147350
0.353076620 0.462422910 0.243379740
0.014991250 0.843549790 0.613147940
0.055298290 0.291110750 0.032197470
0.575455010 0.072208960 0.093747360
0.741622020 0.106885440 0.975236670
0.976776140 0.296598650 0.793389730
0.168201460 0.903680490 0.053467190
0.527493060 0.274001020 0.456883190
0.536353130 0.435224860 0.529299310
0.360145490 0.016444590 0.415806700
0.112297460 0.585929240 0.110449990
0.489212860 0.120619150 0.316185390
0.529762620 0.193300010 0.463354000
0.159908930 0.134011380 0.363812710
0.855346840 0.961662990 0.373469940
0.654531540 0.340044870 0.033904560
0.346507020 0.048594950 0.543232900
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
----------------------------------------------------------------------------------------
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= 405
number of dos NEDOS = 301 number of ions NIONS = 177
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 448000
max r-space proj IRMAX = 1416 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 28 44 8
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
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 12.01
Ionic Valenz
ZVAL = 4.00 6.00 1.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 632.0000 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 = 0.62E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 20.41 137.71
Fermi-wavevector in a.u.,A,eV,Ry = 0.915651 1.730329 11.407347 0.838416
Thomas-Fermi vector in A = 2.040417
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 89
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)
0.00440960 0.36841659 0.26779736
0.00440960 0.43633440 0.18446402
0.25440960 0.36841659 0.35113069
0.25440960 0.43633440 0.10113069
0.11997626 0.60955344 0.08324151
0.19539043 0.15369499 0.15751612
0.96962109 0.63953745 0.20894884
0.47874239 0.14549156 0.06484174
0.99515165 0.22356810 0.25464937
0.00403851 0.54213244 0.23904893
0.25405064 0.22411153 0.33799409
0.07094101 0.56614069 0.15763818
0.00440960 0.50425220 0.26779736
0.00440960 0.30049879 0.18446402
0.25440960 0.50425220 0.35113069
0.25440960 0.30049879 0.10113069
0.00440960 0.36841659 0.60113069
0.00440960 0.43633440 0.51779736
0.25440960 0.36841659 0.68446402
0.25440960 0.43633440 0.43446402
0.58109838 0.64708441 0.77899294
0.21235953 0.14178373 0.53024604
0.71191939 0.74920006 0.21234364
0.43143695 0.13568726 0.43207057
0.03770537 0.22889142 0.60113553
0.93478084 0.53874758 0.56891239
0.34899181 0.22395189 0.66571012
0.10392652 0.76184439 0.43791372
0.00440960 0.50425220 0.60113069
0.00440960 0.30049879 0.51779736
0.25440960 0.50425220 0.68446402
0.25440960 0.30049879 0.43446402
0.00440960 0.36841659 0.93446402
0.00440960 0.43633440 0.85113069
0.25440960 0.36841659 0.01779736
0.25440960 0.43633440 0.76779736
0.87943376 0.72261087 0.98942082
0.19440333 0.11833814 0.80710472
0.10713545 0.69777443 0.17217915
0.49895703 0.13099361 0.73283402
0.14921827 0.21377490 0.91894491
0.80857050 0.59780261 0.87353618
0.41683128 0.21552950 0.97436958
0.77427292 0.78146535 0.40389041
0.00440960 0.50425220 0.93446402
0.00440960 0.30049879 0.85113069
0.25440960 0.50425220 0.01779736
0.25440960 0.30049879 0.76779736
0.50440960 0.36841659 0.26779736
0.50440960 0.43633440 0.18446402
0.75440960 0.36841659 0.35113069
0.75440960 0.43633440 0.10113069
0.11540101 0.56191067 0.12986617
0.69518954 0.15310968 0.15332634
0.68704997 0.68363076 0.91635094
0.96554248 0.14769399 0.06655045
0.49799514 0.22649925 0.25777024
0.10857517 0.53864726 0.17597709
0.76502165 0.22422896 0.33924323
0.57267611 0.54785770 0.29196263
0.50440960 0.50425220 0.26779736
0.50440960 0.30049879 0.18446402
0.75440960 0.50425220 0.35113069
0.75440960 0.30049879 0.10113069
0.50440960 0.36841659 0.60113069
0.50440960 0.43633440 0.51779736
0.75440960 0.36841659 0.68446402
0.75440960 0.43633440 0.43446402
0.62253438 0.75679219 0.64638758
0.74420519 0.13650498 0.53784521
0.46426733 0.50637783 0.82501407
0.93354652 0.13613057 0.42092179
0.54127711 0.22344839 0.60477395
0.22107073 0.40405145 0.86725085
0.79242390 0.22912844 0.67083080
0.81991483 0.71186710 0.55284436
0.50440960 0.50425220 0.60113069
0.50440960 0.30049879 0.51779736
0.75440960 0.50425220 0.68446402
0.75440960 0.30049879 0.43446402
0.50440960 0.36841659 0.93446402
0.50440960 0.43633440 0.85113069
0.75440960 0.36841659 0.01779736
0.75440960 0.43633440 0.76779736
0.24374300 0.68202916 0.12444195
0.68539639 0.11667726 0.79422199
0.43683151 0.61865263 0.08758048
0.00754776 0.13435223 0.73470149
0.64246941 0.22075681 0.92196487
0.74547505 0.57059208 0.98278452
0.92591333 0.21357685 0.97013226
0.54779932 0.39316844 0.73384746
0.50440960 0.50425220 0.93446402
0.50440960 0.30049879 0.85113069
0.75440960 0.50425220 0.01779736
0.75440960 0.30049879 0.76779736
0.25746012 0.14702608 0.03859215
0.40067131 0.08431092 0.19934557
0.52781849 0.10466254 0.98652256
0.31883367 0.08267104 0.55984525
0.60463261 0.09656464 0.35937406
0.30542949 0.08037480 0.88062706
0.54692174 0.09074297 0.66968494
0.89121930 0.08514015 0.20349250
0.02391116 0.10513829 0.99081444
0.81740596 0.07205478 0.55655445
0.11625538 0.09864647 0.35567365
0.81700507 0.07558351 0.88554019
0.04718778 0.09310394 0.66769582
0.19749566 0.78364884 0.24348216
0.11605342 0.67094025 0.46434303
0.11998301 0.80313259 0.71614029
0.63075288 0.53411260 0.89360541
0.02857811 0.68248582 0.77482226
0.12106160 0.76552289 0.14627279
0.19005363 0.64782055 0.19067064
0.38822983 0.68604942 0.85724057
0.50373179 0.83443555 0.99388346
0.70445527 0.66791934 0.77597451
0.37571413 0.63675941 0.94270153
0.46977987 0.67876973 0.13127224
0.56028831 0.82574733 0.51116794
0.08933742 0.51157051 0.40915415
0.38072795 0.97168748 0.68842975
0.09917433 0.73109393 0.65566558
0.36504751 0.06642285 0.26571251
0.47749518 0.10807383 0.91683946
0.26575203 0.07723301 0.62150397
0.58458760 0.09943978 0.28031612
0.25138587 0.07880263 0.93295656
0.51193752 0.09143144 0.59755369
0.85862460 0.06634050 0.26939881
0.97532328 0.10729715 0.91623614
0.76755341 0.06558659 0.61835735
0.09639603 0.09965599 0.28355787
0.75144921 0.07767792 0.93530561
0.01998873 0.09112973 0.59074655
0.76917463 0.63048261 0.34916061
0.48959731 0.93837037 0.30183069
0.88062345 0.72188583 0.70231120
0.16736438 0.37742493 0.73138116
0.45608980 0.60605804 0.96592541
0.94225256 0.64592714 0.14919230
0.11783493 0.65513554 0.13155637
0.26738518 0.77682142 0.14559162
0.96466938 0.36524219 0.62352609
0.25277849 0.50302480 0.61885643
0.37511698 0.59132017 0.81510314
0.59152364 0.69259453 0.26501857
0.56900532 0.64438751 0.52978897
0.28114497 0.54525678 0.01919221
0.28588514 0.24265485 0.64234311
0.18684931 0.28377279 0.45846049
0.72591928 0.73500670 0.74664137
0.49859862 0.49456958 0.20353405
0.13505965 0.81789448 0.84108202
0.49480624 0.28493567 0.36761081
0.64546147 0.11421181 0.84957444
0.48045417 0.41405788 0.32389822
0.38384500 0.04179451 0.49214735
0.35307662 0.46242291 0.24337974
0.01499125 0.84354979 0.61314794
0.05529829 0.29111075 0.03219747
0.57545501 0.07220896 0.09374736
0.74162202 0.10688544 0.97523667
0.97677614 0.29659865 0.79338973
0.16820146 0.90368049 0.05346719
0.52749306 0.27400102 0.45688319
0.53635313 0.43522486 0.52929931
0.36014549 0.01644459 0.41580670
0.11229746 0.58592924 0.11044999
0.48921286 0.12061915 0.31618539
0.52976262 0.19330001 0.46335400
0.15990893 0.13401138 0.36381271
0.85534684 0.96166299 0.37346994
0.65453154 0.34004487 0.03390456
0.34650702 0.04859495 0.54323290
position of ions in cartesian coordinates (Angst):
0.03410323 10.48798033 4.39348617
0.03410323 12.42144553 3.02631856
1.96756823 10.48798033 5.76065361
1.96756823 12.42144553 1.65915111
0.92787960 17.35259665 1.36566105
1.51112223 4.37534594 2.58421104
7.49891376 18.20617306 3.42801676
3.70252662 4.14181299 1.06379423
7.69636354 6.36447407 4.17778011
0.03123327 15.43327450 3.92183914
1.96479208 6.37994428 5.54513442
0.54864784 16.11673464 2.58621356
0.03410323 14.35491044 4.39348617
0.03410323 8.55451541 3.02631856
1.96756823 14.35491044 5.76065361
1.96756823 8.55451541 1.65915111
0.03410323 10.48798033 9.86215611
0.03410323 12.42144553 8.49498867
1.96756823 10.48798033 11.22932356
1.96756823 12.42144553 7.12782106
4.49413352 18.42101780 12.78016596
1.64235887 4.03625953 8.69922183
5.50588489 21.32801753 3.48371188
3.33667297 3.86270693 7.08855409
0.29160805 6.51601685 9.86223552
7.22946415 15.33691526 9.33358236
2.69905380 6.37539970 10.92164689
0.80375316 21.68797278 7.18441687
0.03410323 14.35491044 9.86215611
0.03410323 8.55451541 8.49498867
1.96756823 14.35491044 11.22932356
1.96756823 8.55451541 7.12782106
0.03410323 10.48798033 15.33082606
0.03410323 12.42144553 13.96365861
1.96756823 10.48798033 0.29198367
1.96756823 12.42144553 12.59649117
6.80141758 20.57108392 16.23244787
1.50348814 3.36881703 13.24136811
0.82857057 19.86404710 2.82477286
3.85886382 3.72908941 12.02288226
1.15403321 6.08568400 15.07621938
6.25337105 17.01807732 14.33124330
3.22371476 6.13563346 15.98551707
5.98811837 22.24653677 6.62623011
0.03410323 14.35491044 15.33082606
0.03410323 8.55451541 13.96365861
1.96756823 14.35491044 0.29198367
1.96756823 8.55451541 12.59649117
3.90103323 10.48798033 4.39348617
3.90103323 12.42144553 3.02631856
5.83449823 10.48798033 5.76065361
5.83449823 12.42144553 1.65915111
0.89249526 15.99631562 2.13058568
5.37649858 4.35868350 2.51547347
5.31354828 19.46140906 15.03366269
7.46737036 4.20451115 1.09182735
3.85142469 6.44791723 4.22898114
0.83970516 15.33405938 2.88708190
5.91657034 6.38328725 5.56562782
4.42899686 15.59625960 4.78994183
3.90103323 14.35491044 4.39348617
3.90103323 8.55451541 3.02631856
5.83449823 14.35491044 5.76065361
5.83449823 8.55451541 1.65915111
3.90103323 10.48798033 9.86215611
3.90103323 12.42144553 8.49498867
5.83449823 10.48798033 11.22932356
5.83449823 12.42144553 7.12782106
4.81459374 21.54414816 10.60464110
5.75557875 3.88598555 8.82389389
3.59057853 14.41542228 13.53518908
7.21991809 3.87532695 6.90564710
4.18616139 6.36106620 9.92192747
1.70973008 11.50242354 14.22812612
6.12849550 6.52276427 11.00565681
6.34110651 20.26523328 9.06997010
3.90103323 14.35491044 9.86215611
3.90103323 8.55451541 8.49498867
5.83449823 14.35491044 11.22932356
5.83449823 8.55451541 7.12782106
3.90103323 10.48798033 15.33082606
3.90103323 12.42144553 13.96365861
5.83449823 10.48798033 0.29198367
5.83449823 12.42144553 12.59649117
1.88507424 19.41581516 2.04159588
5.30075972 3.32153557 13.03001391
3.37839374 17.61162985 1.43684623
0.05837332 3.82470167 12.05351999
4.96876847 6.28444306 15.12576488
5.76539967 16.24345557 16.12357266
7.16088407 6.08004596 15.91599956
4.23660325 11.19260906 12.03950877
3.90103323 14.35491044 15.33082606
3.90103323 8.55451541 13.96365861
5.83449823 14.35491044 0.29198367
5.83449823 8.55451541 12.59649117
1.99116052 4.18549728 0.63314320
3.09873582 2.40013966 3.27046541
4.08207431 2.97950388 16.18489898
2.46581497 2.35345602 9.18482677
4.67614396 2.74897513 5.89589442
2.36214892 2.28808730 14.44757635
4.22981617 2.58324546 10.98685782
6.89256530 2.42374595 3.33849999
0.18492556 2.99304740 16.25531161
6.32170326 2.05123530 9.13083787
0.89910283 2.80824009 5.83518546
6.31860283 2.15169020 14.52818121
0.36494368 2.65045689 10.95422430
1.52740379 22.30869576 3.99457075
0.89754090 19.10013917 7.61801639
0.92793180 22.86335369 11.74900476
4.87815447 15.20496795 14.66049929
0.22101910 19.42881523 12.71174175
0.93627347 21.79269129 2.39975286
1.46984817 18.44197403 3.12814443
3.00251515 19.53026279 14.06389736
3.89579114 23.75447760 16.30566198
5.44815843 19.01414075 12.73064557
2.90572048 18.12708859 15.46597073
3.63321175 19.32302662 2.15365368
4.33319135 23.50714378 8.38622634
0.69092310 14.56324604 6.71258708
2.94449666 27.66172711 11.29438536
0.76700038 20.81257729 10.75685606
2.82322634 1.89090710 4.35928210
3.69288087 3.07661553 15.04167735
2.05528899 2.19864770 10.19640035
4.52111866 2.83082381 4.59886907
1.94418312 2.24333121 15.30609465
3.95925311 2.60284463 9.80347181
6.64048245 1.88856278 4.41975957
7.54301370 3.05450522 15.03177928
5.93615062 1.86710068 10.14477687
0.74551340 2.83697882 4.65205325
5.81160299 2.21131328 15.34463319
0.15459004 2.59425564 9.69179381
5.94868890 17.94840241 5.72833246
3.78647705 26.71326495 4.95183732
6.81061848 20.55044368 11.52212457
1.29437268 10.74442723 11.99904662
3.52733466 17.25309059 15.84698194
7.28724938 18.38807296 2.44765037
0.91131885 18.65021511 2.15831512
2.06791955 22.11433467 2.38857757
7.46061793 10.39761240 10.22957527
1.95495345 14.31996916 10.15296478
2.90110221 16.83353703 13.37259027
4.57476102 19.71658715 4.34789731
4.40060748 18.34424321 8.69172314
2.17433584 15.52221734 0.31486759
2.21099565 6.90783033 10.53828749
1.44506640 8.07836433 7.52150738
5.61415808 20.92396493 12.24940578
3.85609192 14.07926832 3.33918166
1.04453242 23.28359105 13.79880003
3.82676219 8.11146887 6.03102662
4.99190864 3.25134983 13.93812676
3.71576529 11.78728379 5.31387744
2.96860349 1.18979441 8.07417435
2.73064515 13.16412592 3.99289045
0.11594023 24.01393923 10.05931124
0.42766923 8.28725932 0.52823201
4.45048848 2.05562445 1.53802013
5.73560088 3.04278478 15.99974256
7.55424992 8.44348732 13.01635984
1.30084654 25.72572316 0.87718325
4.07955748 7.80018432 7.49563018
4.14808002 12.38985945 8.68368977
2.78531480 0.46813998 6.82172888
0.86849283 16.68006954 1.81204364
3.78350377 3.43375219 5.18734067
4.09710994 5.50281056 7.60179036
1.23671328 3.81499844 5.96871496
6.61513271 27.37635273 6.12715157
5.06205530 9.68030215 0.55623855
2.67983678 1.38338743 8.91228439
--------------------------------------------------------------------------------------------------------
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 484248. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 15721. kBytes
fftplans : 42796. kBytes
grid : 105947. kBytes
one-center: 543. kBytes
wavefun : 289241. 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 632.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1337
Maximum index for augmentation-charges 1456 (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 : 1647
total energy-change (2. order) : 0.4158368E+04 (-0.2220701E+05)
number of electron 632.0000000 magnetization
augmentation part 632.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36404.85157756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.55426654
PAW double counting = 19213.46749380 -17562.22780439
entropy T*S EENTRO = -0.01689729
eigenvalues EBANDS = -313.97992152
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4158.36808228 eV
energy without entropy = 4158.38497957 energy(sigma->0) = 4158.37371471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2097
total energy-change (2. order) :-0.3622382E+04 (-0.3450678E+04)
number of electron 632.0000000 magnetization
augmentation part 632.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36404.85157756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.55426654
PAW double counting = 19213.46749380 -17562.22780439
entropy T*S EENTRO = 0.00422693
eigenvalues EBANDS = -3936.38271986
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 535.98640816 eV
energy without entropy = 535.98218123 energy(sigma->0) = 535.98499918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2619
total energy-change (2. order) :-0.6421049E+03 (-0.6103284E+03)
number of electron 632.0000000 magnetization
augmentation part 632.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36404.85157756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.55426654
PAW double counting = 19213.46749380 -17562.22780439
entropy T*S EENTRO = 0.02191742
eigenvalues EBANDS = -4578.50533475
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.11851623 eV
energy without entropy = -106.14043365 energy(sigma->0) = -106.12582204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2529
total energy-change (2. order) :-0.4905450E+02 (-0.4776450E+02)
number of electron 632.0000000 magnetization
augmentation part 632.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36404.85157756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.55426654
PAW double counting = 19213.46749380 -17562.22780439
entropy T*S EENTRO = 0.06570608
eigenvalues EBANDS = -4627.60361926
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -155.17301208 eV
energy without entropy = -155.23871817 energy(sigma->0) = -155.19491411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2556
total energy-change (2. order) :-0.2250549E+01 (-0.2212662E+01)
number of electron 632.0000208 magnetization
augmentation part -3.7563289 magnetization
Broyden mixing:
rms(total) = 0.37980E+03 rms(broyden)= 0.37980E+03
rms(prec ) = 0.37983E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36404.85157756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.55426654
PAW double counting = 19213.46749380 -17562.22780439
entropy T*S EENTRO = 0.04889933
eigenvalues EBANDS = -4629.83736131
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.42356089 eV
energy without entropy = -157.47246022 energy(sigma->0) = -157.43986067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2862
total energy-change (2. order) :-0.3386453E+03 (-0.4567797E+03)
number of electron 632.0000122 magnetization
augmentation part -12.9742162 magnetization
Broyden mixing:
rms(total) = 0.14271E+03 rms(broyden)= 0.14270E+03
rms(prec ) = 0.14364E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7418
0.7418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -37877.42543141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.06120247
PAW double counting = 14899726.84089975-14898100.57928936
entropy T*S EENTRO = 0.02348997
eigenvalues EBANDS = -3531.41222090
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.06882678 eV
energy without entropy = -496.09231675 energy(sigma->0) = -496.07665677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3033
total energy-change (2. order) :-0.3931295E+04 (-0.5367785E+04)
number of electron 632.0000112 magnetization
augmentation part -7.5427010 magnetization
Broyden mixing:
rms(total) = 0.12734E+03 rms(broyden)= 0.12733E+03
rms(prec ) = 0.13530E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7903
1.1411 0.4396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -37781.86662459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 110.76488353
PAW double counting = 8620370.49309540 -8618738.63716739
entropy T*S EENTRO = -0.00750341
eigenvalues EBANDS = -7536.53339352
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4427.36418729 eV
energy without entropy = -4427.35668387 energy(sigma->0) = -4427.36168615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2970
total energy-change (2. order) :-0.1247847E+04 (-0.1804133E+05)
number of electron 632.0000072 magnetization
augmentation part -6.0829031 magnetization
Broyden mixing:
rms(total) = 0.12253E+03 rms(broyden)= 0.12252E+03
rms(prec ) = 0.13043E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5840
0.7171 0.7171 0.3178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35423.98029500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 72.79270842
PAW double counting = 11320128.71446924-11318490.30298024
entropy T*S EENTRO = -0.02543254
eigenvalues EBANDS = -11110.83236481
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5675.21137221 eV
energy without entropy = -5675.18593967 energy(sigma->0) = -5675.20289470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2817
total energy-change (2. order) : 0.6030773E+04 (-0.4797976E+04)
number of electron 632.0000187 magnetization
augmentation part -4.0998524 magnetization
Broyden mixing:
rms(total) = 0.48897E+02 rms(broyden)= 0.48896E+02
rms(prec ) = 0.50447E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5613
0.7748 0.7748 0.4537 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35340.41246310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 33.44203774
PAW double counting = 9421511.60903095 -9419866.49726106
entropy T*S EENTRO = 0.01285421
eigenvalues EBANDS = -5131.01534469
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 355.56137676 eV
energy without entropy = 355.54852255 energy(sigma->0) = 355.55709202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2538
total energy-change (2. order) :-0.5397023E+03 (-0.1323366E+04)
number of electron 632.0000216 magnetization
augmentation part 1.1994147 magnetization
Broyden mixing:
rms(total) = 0.47884E+02 rms(broyden)= 0.47883E+02
rms(prec ) = 0.49066E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4531
0.7733 0.7733 0.4513 0.2362 0.0314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36374.69367426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.93023553
PAW double counting = 8385293.98668123 -8383652.77235509
entropy T*S EENTRO = -0.02366679
eigenvalues EBANDS = -4645.99069219
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.14094886 eV
energy without entropy = -184.11728207 energy(sigma->0) = -184.13305993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1998
total energy-change (2. order) :-0.1775646E+03 (-0.3249528E+03)
number of electron 632.0000205 magnetization
augmentation part 5.8656878 magnetization
Broyden mixing:
rms(total) = 0.66588E+02 rms(broyden)= 0.66588E+02
rms(prec ) = 0.67420E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3994
0.7610 0.7610 0.4647 0.2359 0.0868 0.0868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36278.98012990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.90689037
PAW double counting = 8460150.70426241 -8458510.21070435
entropy T*S EENTRO = 0.04708909
eigenvalues EBANDS = -4922.59548200
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.70555168 eV
energy without entropy = -361.75264076 energy(sigma->0) = -361.72124804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2106
total energy-change (2. order) :-0.2381222E+02 (-0.1617702E+02)
number of electron 632.0000209 magnetization
augmentation part 5.2973328 magnetization
Broyden mixing:
rms(total) = 0.73793E+02 rms(broyden)= 0.73793E+02
rms(prec ) = 0.74598E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3515
0.7263 0.7263 0.4870 0.2340 0.1200 0.1200 0.0470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36307.60389234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.99881700
PAW double counting = 8478249.97522334 -8476609.85804872
entropy T*S EENTRO = -0.02073446
eigenvalues EBANDS = -4918.43165659
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.51776907 eV
energy without entropy = -385.49703462 energy(sigma->0) = -385.51085759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2349
total energy-change (2. order) : 0.5892721E+01 (-0.7364740E+00)
number of electron 632.0000208 magnetization
augmentation part 5.2886634 magnetization
Broyden mixing:
rms(total) = 0.75543E+02 rms(broyden)= 0.75543E+02
rms(prec ) = 0.76356E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3659
0.7725 0.7725 0.4619 0.2434 0.1865 0.1865 0.1520 0.1520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36340.57269495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.74820811
PAW double counting = 8443284.24160131 -8441644.44234410
entropy T*S EENTRO = -0.05703824
eigenvalues EBANDS = -4880.96530273
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.62504789 eV
energy without entropy = -379.56800965 energy(sigma->0) = -379.60603515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2358
total energy-change (2. order) :-0.5877360E+02 (-0.6787904E+00)
number of electron 632.0000208 magnetization
augmentation part 5.7632218 magnetization
Broyden mixing:
rms(total) = 0.74972E+02 rms(broyden)= 0.74972E+02
rms(prec ) = 0.75846E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4383
0.8396 0.8396 0.5676 0.2499 0.2499 0.3488 0.3488 0.2502 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36268.74949079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.01412199
PAW double counting = 8588041.35103662 -8586401.04285494
entropy T*S EENTRO = 0.01022650
eigenvalues EBANDS = -5006.40421016
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -438.39864809 eV
energy without entropy = -438.40887459 energy(sigma->0) = -438.40205692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2196
total energy-change (2. order) :-0.2093115E+02 (-0.1390064E+02)
number of electron 632.0000221 magnetization
augmentation part 5.9934385 magnetization
Broyden mixing:
rms(total) = 0.70770E+02 rms(broyden)= 0.70770E+02
rms(prec ) = 0.71337E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4804
0.9374 0.9374 0.2797 0.2797 0.5215 0.5215 0.3799 0.3799 0.3162 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35769.44385966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 29.14721826
PAW double counting = 9983513.95820942 -9981874.15366893
entropy T*S EENTRO = 0.08826082
eigenvalues EBANDS = -5507.34848398
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -459.32980136 eV
energy without entropy = -459.41806218 energy(sigma->0) = -459.35922163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2124
total energy-change (2. order) :-0.3689046E+03 (-0.2391991E+02)
number of electron 632.0000221 magnetization
augmentation part 8.6725476 magnetization
Broyden mixing:
rms(total) = 0.65714E+02 rms(broyden)= 0.65714E+02
rms(prec ) = 0.66392E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4996
1.0050 1.0050 0.6945 0.6945 0.2858 0.2858 0.4027 0.3167 0.3167 0.2447
0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35481.53920479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1.25596635
PAW double counting = 13414479.34979291-13412840.73503216
entropy T*S EENTRO = 0.00683946
eigenvalues EBANDS = -6134.99524314
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -828.23435866 eV
energy without entropy = -828.24119812 energy(sigma->0) = -828.23663848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.2639977E+03 (-0.2088515E+02)
number of electron 632.0000229 magnetization
augmentation part 10.4249713 magnetization
Broyden mixing:
rms(total) = 0.75763E+02 rms(broyden)= 0.75763E+02
rms(prec ) = 0.76394E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4644
1.0107 1.0107 0.2849 0.2849 0.6905 0.6905 0.3207 0.3207 0.4041 0.2477
0.2477 0.0593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35254.82868452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -11.32624620
PAW double counting = 17027090.97990618-17025454.52351037
entropy T*S EENTRO = 0.03847059
eigenvalues EBANDS = -6610.99450707
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1092.23204868 eV
energy without entropy = -1092.27051927 energy(sigma->0) = -1092.24487221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1998
total energy-change (2. order) :-0.1637128E+02 (-0.3874934E+01)
number of electron 632.0000226 magnetization
augmentation part 10.6475592 magnetization
Broyden mixing:
rms(total) = 0.82551E+02 rms(broyden)= 0.82551E+02
rms(prec ) = 0.83094E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4823
1.0156 1.0156 0.6058 0.6058 0.2888 0.2888 0.4203 0.4203 0.3409 0.3409
0.4173 0.2542 0.2561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35204.90162622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -12.87917659
PAW double counting = 17769297.35857005-17767661.50889374
entropy T*S EENTRO = -0.07305720
eigenvalues EBANDS = -6675.02166282
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1108.60332382 eV
energy without entropy = -1108.53026661 energy(sigma->0) = -1108.57897142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.3635498E+01 (-0.6829148E+00)
number of electron 632.0000229 magnetization
augmentation part 10.6570507 magnetization
Broyden mixing:
rms(total) = 0.85567E+02 rms(broyden)= 0.85567E+02
rms(prec ) = 0.86119E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5402
0.9814 1.0863 1.0863 0.2887 0.2887 0.6245 0.6245 0.4846 0.4846 0.3384
0.3384 0.4183 0.2675 0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35228.24874116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -12.16480003
PAW double counting = 18135427.32378042-18133792.12184846
entropy T*S EENTRO = 0.07267079
eigenvalues EBANDS = -6655.52240650
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1112.23882223 eV
energy without entropy = -1112.31149302 energy(sigma->0) = -1112.26304583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1863
total energy-change (2. order) : 0.3972504E+02 (-0.1291479E+01)
number of electron 632.0000229 magnetization
augmentation part 10.4066397 magnetization
Broyden mixing:
rms(total) = 0.79673E+02 rms(broyden)= 0.79673E+02
rms(prec ) = 0.80314E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7563
3.5707 1.2478 1.2478 0.8125 0.8125 0.2888 0.2888 0.5440 0.5440 0.3337
0.3337 0.4789 0.2497 0.2813 0.3100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35250.32408137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -9.78315266
PAW double counting = 16880036.26861920-16878399.11435219
entropy T*S EENTRO = 0.05458020
eigenvalues EBANDS = -6598.03791884
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1072.51378296 eV
energy without entropy = -1072.56836316 energy(sigma->0) = -1072.53197636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2043
total energy-change (2. order) : 0.7727443E+03 (-0.1657834E+03)
number of electron 632.0000173 magnetization
augmentation part 0.3154295 magnetization
Broyden mixing:
rms(total) = 0.14028E+03 rms(broyden)= 0.14028E+03
rms(prec ) = 0.14047E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7168
3.6589 1.2452 1.2452 0.8189 0.8189 0.2888 0.2888 0.5389 0.5389 0.4820
0.3337 0.3337 0.3093 0.2817 0.2497 0.0355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36449.59069760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.83746144
PAW double counting = 4302290.04082017 -4300637.75543645
entropy T*S EENTRO = -0.02042848
eigenvalues EBANDS = -4756.70372232
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -299.76948054 eV
energy without entropy = -299.74905206 energy(sigma->0) = -299.76267105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2043
total energy-change (2. order) :-0.4629546E+02 (-0.4110793E+02)
number of electron 632.0000170 magnetization
augmentation part -1.0175579 magnetization
Broyden mixing:
rms(total) = 0.19130E+03 rms(broyden)= 0.19130E+03
rms(prec ) = 0.19145E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6740
3.5480 1.5337 0.9372 0.8596 0.8596 0.2888 0.2888 0.5433 0.5433 0.4736
0.3337 0.3337 0.3100 0.2817 0.2497 0.0368 0.0368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36458.22381806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.25407774
PAW double counting = 4268832.91433513 -4267180.43340746
entropy T*S EENTRO = 0.00159152
eigenvalues EBANDS = -4795.00024168
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -346.06494010 eV
energy without entropy = -346.06653162 energy(sigma->0) = -346.06547061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2205
total energy-change (2. order) : 0.2401571E+02 (-0.4848280E+01)
number of electron 632.0000191 magnetization
augmentation part 1.2249587 magnetization
Broyden mixing:
rms(total) = 0.18070E+03 rms(broyden)= 0.18070E+03
rms(prec ) = 0.18084E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6736
3.7836 1.8173 0.8695 0.8695 0.8507 0.2888 0.2888 0.5215 0.5215 0.4816
0.3333 0.3333 0.2929 0.2929 0.2494 0.1385 0.0957 0.0957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36230.91218861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.61942823
PAW double counting = 4972959.16046505 -4971307.93720264
entropy T*S EENTRO = -0.00838450
eigenvalues EBANDS = -4980.39387372
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -322.04923349 eV
energy without entropy = -322.04084899 energy(sigma->0) = -322.04643866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2412
total energy-change (2. order) :-0.8402642E+01 (-0.2975502E+01)
number of electron 632.0000156 magnetization
augmentation part -1.1147514 magnetization
Broyden mixing:
rms(total) = 0.19913E+03 rms(broyden)= 0.19913E+03
rms(prec ) = 0.19927E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6437
3.6906 1.8667 0.8829 0.8829 0.7717 0.2888 0.2888 0.5353 0.5353 0.4771
0.3337 0.3337 0.3056 0.2843 0.2496 0.1716 0.1716 0.0803 0.0803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36374.58371779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.17275104
PAW double counting = 4692108.51348486 -4690456.55698544
entropy T*S EENTRO = 0.04459620
eigenvalues EBANDS = -4857.46452713
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -330.45187555 eV
energy without entropy = -330.49647175 energy(sigma->0) = -330.46674095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1989
total energy-change (2. order) : 0.3354189E+02 (-0.1701459E+01)
number of electron 632.0000183 magnetization
augmentation part 0.0929268 magnetization
Broyden mixing:
rms(total) = 0.18589E+03 rms(broyden)= 0.18589E+03
rms(prec ) = 0.18604E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6358
3.5530 1.8525 0.8505 0.8505 0.8987 0.2888 0.2888 0.5239 0.5239 0.3772
0.3772 0.4627 0.3337 0.3337 0.3030 0.2870 0.2495 0.1974 0.0821 0.0821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36348.78255300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.77370315
PAW double counting = 5063598.11292783 -5061947.33699381
entropy T*S EENTRO = 0.01591924
eigenvalues EBANDS = -4845.11551069
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -296.90998458 eV
energy without entropy = -296.92590382 energy(sigma->0) = -296.91529099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.1616775E+02 (-0.1904442E+01)
number of electron 632.0000197 magnetization
augmentation part 0.3104164 magnetization
Broyden mixing:
rms(total) = 0.17694E+03 rms(broyden)= 0.17694E+03
rms(prec ) = 0.17711E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6577
3.4146 2.3420 0.9420 0.8024 0.8024 0.6836 0.6836 0.2888 0.2888 0.5022
0.5022 0.3331 0.3331 0.4253 0.3008 0.3008 0.2519 0.2519 0.1957 0.0831
0.0831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36340.91374185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77987971
PAW double counting = 5326219.23844148 -5324569.37081171
entropy T*S EENTRO = 0.00769388
eigenvalues EBANDS = -4833.90621715
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -280.74223293 eV
energy without entropy = -280.74992681 energy(sigma->0) = -280.74479755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1989
total energy-change (2. order) : 0.2221430E+02 (-0.5242645E+01)
number of electron 632.0000176 magnetization
augmentation part 0.6600106 magnetization
Broyden mixing:
rms(total) = 0.16128E+03 rms(broyden)= 0.16128E+03
rms(prec ) = 0.16146E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6816
3.1345 2.7599 1.0719 1.0719 0.8806 0.7247 0.7247 0.2888 0.2888 0.4917
0.4917 0.4536 0.3322 0.3322 0.3807 0.3807 0.2917 0.2917 0.2494 0.1875
0.0830 0.0830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36262.50798298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 92.11152075
PAW double counting = 6125555.24150059 -6123906.14887243
entropy T*S EENTRO = 0.06193326
eigenvalues EBANDS = -4885.70855037
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.52792849 eV
energy without entropy = -258.58986174 energy(sigma->0) = -258.54857291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2115
total energy-change (2. order) : 0.7369406E+01 (-0.6706679E+01)
number of electron 632.0000221 magnetization
augmentation part 1.1399351 magnetization
Broyden mixing:
rms(total) = 0.12964E+03 rms(broyden)= 0.12964E+03
rms(prec ) = 0.12982E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6842
3.0226 2.9624 1.2223 1.2223 0.8551 0.7113 0.7113 0.2888 0.2888 0.5202
0.5202 0.4188 0.4188 0.3328 0.3328 0.4201 0.3050 0.3050 0.2748 0.2496
0.1879 0.0830 0.0830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36017.16330039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 76.11963836
PAW double counting = 7961959.87359165 -7960311.93368193
entropy T*S EENTRO = 0.01522025
eigenvalues EBANDS = -5106.49251321
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -251.15852257 eV
energy without entropy = -251.17374282 energy(sigma->0) = -251.16359598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2277
total energy-change (2. order) :-0.1418311E+01 (-0.1081221E+02)
number of electron 632.0000209 magnetization
augmentation part 2.9109390 magnetization
Broyden mixing:
rms(total) = 0.11001E+03 rms(broyden)= 0.11001E+03
rms(prec ) = 0.11030E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6971
3.0090 3.3140 1.2998 1.2998 0.8341 0.7600 0.7600 0.2888 0.2888 0.5257
0.5257 0.4741 0.4741 0.3331 0.3331 0.3311 0.3311 0.3342 0.3263 0.2825
0.2496 0.1893 0.0830 0.0830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35981.39856870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.01063171
PAW double counting = 9094484.35843848 -9092836.72258724
entropy T*S EENTRO = -0.02182979
eigenvalues EBANDS = -5137.22544114
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -252.57683397 eV
energy without entropy = -252.55500418 energy(sigma->0) = -252.56955737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2007
total energy-change (2. order) : 0.8604023E+02 (-0.5776969E+01)
number of electron 632.0000206 magnetization
augmentation part 2.2220433 magnetization
Broyden mixing:
rms(total) = 0.10608E+03 rms(broyden)= 0.10608E+03
rms(prec ) = 0.10622E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6767
2.9996 3.3192 1.3142 1.3142 0.7730 0.7730 0.8336 0.2888 0.2888 0.5011
0.5011 0.4999 0.4999 0.3330 0.3330 0.3596 0.3149 0.3149 0.3275 0.2804
0.2497 0.1874 0.0830 0.0830 0.1453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35718.50131887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.97222268
PAW double counting = 9980850.79763141 -9979201.94475228
entropy T*S EENTRO = -0.03312919
eigenvalues EBANDS = -5314.24977847
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.53660201 eV
energy without entropy = -166.50347282 energy(sigma->0) = -166.52555895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1899
total energy-change (2. order) : 0.1734091E+01 (-0.9757107E+00)
number of electron 632.0000204 magnetization
augmentation part 1.9508970 magnetization
Broyden mixing:
rms(total) = 0.10389E+03 rms(broyden)= 0.10389E+03
rms(prec ) = 0.10403E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6539
3.3304 2.9968 1.3139 1.3139 0.7757 0.7757 0.8342 0.2888 0.2888 0.4930
0.4930 0.4997 0.4997 0.3331 0.3331 0.3139 0.3139 0.3554 0.3270 0.2808
0.2497 0.1888 0.1176 0.1176 0.0830 0.0830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35725.38765166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.88696188
PAW double counting = 10140609.45811464-10138960.62040528
entropy T*S EENTRO = -0.01756338
eigenvalues EBANDS = -5305.54448943
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.80251053 eV
energy without entropy = -164.78494715 energy(sigma->0) = -164.79665607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2178
total energy-change (2. order) :-0.2193119E+01 (-0.8685379E+00)
number of electron 632.0000211 magnetization
augmentation part 2.3364265 magnetization
Broyden mixing:
rms(total) = 0.10145E+03 rms(broyden)= 0.10145E+03
rms(prec ) = 0.10160E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6398
2.9993 3.3224 1.3137 1.3137 0.7762 0.7762 0.8333 0.2888 0.2888 0.4988
0.4988 0.4988 0.4988 0.3331 0.3331 0.3556 0.3179 0.3179 0.3241 0.2813
0.2496 0.1298 0.1892 0.1841 0.1841 0.0830 0.0830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35677.04523582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.66975018
PAW double counting = 10351538.10224583-10349889.48193052
entropy T*S EENTRO = 0.13427387
eigenvalues EBANDS = -5353.79725614
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.99562991 eV
energy without entropy = -167.12990377 energy(sigma->0) = -167.04038786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2007
total energy-change (2. order) :-0.6300466E+01 (-0.1936410E+00)
number of electron 632.0000211 magnetization
augmentation part 2.3800231 magnetization
Broyden mixing:
rms(total) = 0.10156E+03 rms(broyden)= 0.10156E+03
rms(prec ) = 0.10171E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6420
2.9953 3.2654 1.3070 1.3070 0.8354 0.7784 0.7784 0.2888 0.2888 0.3733
0.3733 0.5032 0.5032 0.5037 0.5037 0.3330 0.3330 0.3614 0.3367 0.3367
0.3074 0.2844 0.2495 0.2369 0.2369 0.1897 0.0830 0.0830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35680.46948750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.97634168
PAW double counting = 10288443.08886608-10286794.55406008
entropy T*S EENTRO = 0.14177845
eigenvalues EBANDS = -5356.90205754
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.29609621 eV
energy without entropy = -173.43787466 energy(sigma->0) = -173.34335569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1881
total energy-change (2. order) :-0.8702297E+01 (-0.1834659E+01)
number of electron 632.0000209 magnetization
augmentation part 2.3769387 magnetization
Broyden mixing:
rms(total) = 0.10164E+03 rms(broyden)= 0.10164E+03
rms(prec ) = 0.10179E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6367
2.9866 3.1703 1.2986 1.2986 0.8431 0.7750 0.7750 0.5776 0.5776 0.2888
0.2888 0.5254 0.5254 0.4995 0.4995 0.3329 0.3329 0.3706 0.3477 0.3477
0.2945 0.2892 0.2495 0.2552 0.2552 0.1898 0.0830 0.0830 0.1023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35682.42022640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.64677441
PAW double counting = 10266283.22202150-10264634.99302119
entropy T*S EENTRO = 0.13242198
eigenvalues EBANDS = -5364.00888646
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.99839345 eV
energy without entropy = -182.13081544 energy(sigma->0) = -182.04253412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2106
total energy-change (2. order) : 0.2485808E+02 (-0.1090839E+01)
number of electron 632.0000219 magnetization
augmentation part 1.5908535 magnetization
Broyden mixing:
rms(total) = 0.10187E+03 rms(broyden)= 0.10187E+03
rms(prec ) = 0.10199E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6169
2.9869 3.1435 1.3011 1.3011 0.8449 0.7747 0.7747 0.5185 0.5185 0.2888
0.2888 0.5362 0.5362 0.4859 0.4859 0.3329 0.3329 0.3692 0.3509 0.3509
0.2895 0.2895 0.2494 0.2699 0.2699 0.1544 0.1899 0.0830 0.0830 0.1074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35695.73845953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.81574810
PAW double counting = 10272471.38543935-10270822.71944102
entropy T*S EENTRO = 0.03435660
eigenvalues EBANDS = -5327.34048089
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.14031469 eV
energy without entropy = -157.17467129 energy(sigma->0) = -157.15176689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2079
total energy-change (2. order) :-0.1456975E+01 (-0.1057268E+01)
number of electron 632.0000226 magnetization
augmentation part 1.6934776 magnetization
Broyden mixing:
rms(total) = 0.10246E+03 rms(broyden)= 0.10246E+03
rms(prec ) = 0.10257E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6486
2.9544 3.1933 1.2846 1.2846 0.9664 0.9664 0.8769 0.7645 0.7645 0.2888
0.2888 0.4999 0.4999 0.5185 0.5185 0.3807 0.3807 0.3332 0.3332 0.3715
0.3646 0.3646 0.3168 0.3168 0.2818 0.2818 0.2493 0.1901 0.0830 0.0830
0.1062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35696.45684833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.18661997
PAW double counting = 10104797.94305783-10103149.29229743
entropy T*S EENTRO = 0.04281633
eigenvalues EBANDS = -5327.44316034
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -158.59728927 eV
energy without entropy = -158.64010560 energy(sigma->0) = -158.61156138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1827
total energy-change (2. order) : 0.1806041E+01 (-0.2252605E+00)
number of electron 632.0000225 magnetization
augmentation part 1.6510230 magnetization
Broyden mixing:
rms(total) = 0.10051E+03 rms(broyden)= 0.10051E+03
rms(prec ) = 0.10063E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7070
2.8603 3.0636 1.8679 1.8679 1.1582 1.1582 1.0043 0.6836 0.6836 0.7483
0.7483 0.2888 0.2888 0.6182 0.6182 0.4147 0.4147 0.4241 0.4241 0.3325
0.3325 0.3166 0.3166 0.3609 0.3609 0.2775 0.2775 0.2493 0.1901 0.0830
0.0830 0.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35661.45857887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.49404096
PAW double counting = 10452965.26955160-10451316.37655695
entropy T*S EENTRO = 0.02917697
eigenvalues EBANDS = -5360.17140445
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.79124804 eV
energy without entropy = -156.82042501 energy(sigma->0) = -156.80097370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.1086403E+01 (-0.3930403E+01)
number of electron 632.0000187 magnetization
augmentation part -0.2639545 magnetization
Broyden mixing:
rms(total) = 0.90013E+02 rms(broyden)= 0.90013E+02
rms(prec ) = 0.90144E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6880
2.8587 3.1116 1.8477 1.8477 1.1587 1.1587 1.0431 0.6878 0.6878 0.7533
0.7533 0.2888 0.2888 0.6070 0.6070 0.4156 0.4156 0.4209 0.4209 0.3325
0.3325 0.3164 0.3164 0.3605 0.3605 0.2775 0.2775 0.2493 0.1901 0.0830
0.0830 0.0445 0.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35584.98602813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.25139179
PAW double counting = 12468815.43512933-12467162.76141920
entropy T*S EENTRO = 0.00702128
eigenvalues EBANDS = -5436.07346256
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -155.70484478 eV
energy without entropy = -155.71186606 energy(sigma->0) = -155.70718521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) :-0.4326753E+00 (-0.1200629E+01)
number of electron 632.0000183 magnetization
augmentation part -0.1673408 magnetization
Broyden mixing:
rms(total) = 0.88922E+02 rms(broyden)= 0.88922E+02
rms(prec ) = 0.89054E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6732
2.8564 3.2409 1.8468 1.8468 1.1763 1.1763 0.9776 0.7608 0.7608 0.6914
0.6914 0.2888 0.2888 0.6046 0.6046 0.4162 0.4162 0.4187 0.4187 0.3325
0.3325 0.3163 0.3163 0.3591 0.3591 0.2774 0.2774 0.2493 0.1901 0.0615
0.0615 0.0830 0.0830 0.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35581.78937770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.13246803
PAW double counting = 12506485.89816293-12504832.98058033
entropy T*S EENTRO = -0.00198218
eigenvalues EBANDS = -5439.81873353
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.13752008 eV
energy without entropy = -156.13553790 energy(sigma->0) = -156.13685935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2358
total energy-change (2. order) :-0.1513607E+00 (-0.3338967E+01)
number of electron 632.0000179 magnetization
augmentation part -0.1275367 magnetization
Broyden mixing:
rms(total) = 0.88414E+02 rms(broyden)= 0.88414E+02
rms(prec ) = 0.88539E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6546
2.8563 3.2377 1.8461 1.8461 1.1756 1.1756 0.9787 0.7605 0.7605 0.6909
0.6909 0.2888 0.2888 0.6047 0.6047 0.4161 0.4161 0.4186 0.4186 0.3325
0.3325 0.3592 0.3592 0.3164 0.3164 0.2774 0.2774 0.2493 0.1901 0.0161
0.0678 0.0678 0.0830 0.0830 0.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35547.11415959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.69068129
PAW double counting = 12741295.30078709-12739640.79243494
entropy T*S EENTRO = 0.02998499
eigenvalues EBANDS = -5474.82626233
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.28888078 eV
energy without entropy = -156.31886577 energy(sigma->0) = -156.29887577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.6906464E+01 (-0.1676481E+01)
number of electron 632.0000174 magnetization
augmentation part -0.2553086 magnetization
Broyden mixing:
rms(total) = 0.87913E+02 rms(broyden)= 0.87913E+02
rms(prec ) = 0.88038E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6442
2.8563 3.2266 1.8427 1.8427 1.1757 1.1757 0.9901 0.6944 0.6944 0.7610
0.7610 0.2888 0.2888 0.6068 0.6068 0.4146 0.4146 0.4210 0.4210 0.3325
0.3325 0.3161 0.3161 0.3598 0.3598 0.2773 0.2773 0.2493 0.0925 0.0925
0.1901 0.0830 0.0830 0.1208 0.1208 0.1063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35546.45077437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.61002176
PAW double counting = 12769891.81886494-12768239.80597897
entropy T*S EENTRO = 0.10166178
eigenvalues EBANDS = -5479.89166276
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.19534492 eV
energy without entropy = -163.29700669 energy(sigma->0) = -163.22923218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1845
total energy-change (2. order) : 0.6896791E+02 (-0.1291914E+02)
number of electron 632.0000167 magnetization
augmentation part -0.1310885 magnetization
Broyden mixing:
rms(total) = 0.89308E+02 rms(broyden)= 0.89308E+02
rms(prec ) = 0.89431E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6289
3.2310 2.8557 1.8465 1.8465 1.1741 1.1741 0.9933 0.6945 0.6945 0.7597
0.7597 0.2888 0.2888 0.6063 0.6063 0.4143 0.4143 0.4217 0.4217 0.3325
0.3325 0.3647 0.3555 0.3162 0.3162 0.2773 0.2773 0.2493 0.1034 0.1034
0.0368 0.1901 0.0830 0.0830 0.1247 0.1247 0.1063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35533.47660037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.29445326
PAW double counting = 12753887.62848175-12752175.47179977
entropy T*S EENTRO = 0.09371569
eigenvalues EBANDS = -5483.71820341
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.22743016 eV
energy without entropy = -94.32114584 energy(sigma->0) = -94.25866872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2034
total energy-change (2. order) :-0.7044039E+02 (-0.5671277E+01)
number of electron 632.0000190 magnetization
augmentation part 1.0927015 magnetization
Broyden mixing:
rms(total) = 0.89084E+02 rms(broyden)= 0.89084E+02
rms(prec ) = 0.89218E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6249
3.2784 2.8566 1.8461 1.8461 1.1799 1.1799 0.9821 0.6995 0.6995 0.7623
0.7623 0.2888 0.2888 0.6077 0.6077 0.2164 0.4151 0.4151 0.4221 0.4221
0.3325 0.3325 0.3162 0.3162 0.3683 0.3528 0.2773 0.2773 0.2493 0.0718
0.1697 0.1697 0.1901 0.0830 0.0830 0.1376 0.1376 0.1061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35540.03831297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.92102162
PAW double counting = 12213005.04168940-12211352.90073036
entropy T*S EENTRO = -0.02811559
eigenvalues EBANDS = -5487.08589304
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.66781823 eV
energy without entropy = -164.63970265 energy(sigma->0) = -164.65844637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1890
total energy-change (2. order) :-0.1786998E+01 (-0.9410352E+00)
number of electron 632.0000197 magnetization
augmentation part 1.1303143 magnetization
Broyden mixing:
rms(total) = 0.89385E+02 rms(broyden)= 0.89385E+02
rms(prec ) = 0.89530E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6100
3.3105 2.8571 1.8346 1.8346 1.1835 1.1835 0.9752 0.7002 0.7002 0.7644
0.7644 0.2888 0.2888 0.6080 0.6080 0.2325 0.4149 0.4149 0.4213 0.4213
0.3325 0.3325 0.3659 0.3544 0.3164 0.3164 0.2773 0.2773 0.2493 0.0715
0.1732 0.1732 0.1901 0.0045 0.0830 0.0830 0.1061 0.1384 0.1384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35540.14456198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.96723963
PAW double counting = 12211271.93383144-12209619.81422867
entropy T*S EENTRO = -0.06793638
eigenvalues EBANDS = -5488.75168318
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.45481644 eV
energy without entropy = -166.38688006 energy(sigma->0) = -166.43217098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 2340
total energy-change (2. order) : 0.1292821E+01 (-0.1688681E+01)
number of electron 632.0000197 magnetization
augmentation part 1.6301103 magnetization
Broyden mixing:
rms(total) = 0.89334E+02 rms(broyden)= 0.89334E+02
rms(prec ) = 0.89485E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6020
3.2786 2.8589 1.8207 1.8207 1.1897 1.1897 0.9954 0.7696 0.7696 0.7080
0.7080 0.6136 0.6136 0.2888 0.2888 0.3307 0.4159 0.4159 0.4209 0.4209
0.3325 0.3325 0.3169 0.3169 0.3721 0.3493 0.2772 0.2772 0.2493 0.2127
0.2127 0.0700 0.1901 0.0297 0.0830 0.0830 0.1554 0.1554 0.1061 0.0397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35533.13737989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.49170729
PAW double counting = 12229658.87514349-12228006.42411263
entropy T*S EENTRO = 0.03846744
eigenvalues EBANDS = -5494.42834351
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.16199510 eV
energy without entropy = -165.20046254 energy(sigma->0) = -165.17481758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.3322218E+02 (-0.3892462E+01)
number of electron 632.0000169 magnetization
augmentation part 0.9837608 magnetization
Broyden mixing:
rms(total) = 0.89890E+02 rms(broyden)= 0.89890E+02
rms(prec ) = 0.90043E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5873
3.2792 2.8586 1.8218 1.8218 1.1892 1.1892 0.9970 0.7694 0.7694 0.7078
0.7078 0.6134 0.6134 0.2888 0.2888 0.3208 0.4158 0.4158 0.4208 0.4208
0.3325 0.3325 0.3723 0.3490 0.3169 0.3169 0.2772 0.2772 0.2493 0.2097
0.2097 0.0702 0.1901 0.0257 0.0151 0.0830 0.0830 0.0421 0.1560 0.1560
0.1061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35532.42611797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.09273116
PAW double counting = 12232209.39867220-12230557.20997425
entropy T*S EENTRO = -0.01209698
eigenvalues EBANDS = -5528.64991026
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.38417340 eV
energy without entropy = -198.37207641 energy(sigma->0) = -198.38014107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1935
total energy-change (2. order) : 0.5355552E+02 (-0.4278688E+02)
number of electron 632.0000192 magnetization
augmentation part 0.7332381 magnetization
Broyden mixing:
rms(total) = 0.89916E+02 rms(broyden)= 0.89916E+02
rms(prec ) = 0.90041E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5790
3.2741 2.8591 1.7913 1.7913 1.1978 1.1978 0.9977 0.7693 0.7693 0.7053
0.7053 0.6205 0.6205 0.2888 0.2888 0.3803 0.4148 0.4148 0.4208 0.4208
0.3325 0.3325 0.3699 0.3515 0.3184 0.3184 0.2773 0.2773 0.2493 0.1883
0.1883 0.1255 0.1255 0.0694 0.0346 0.1901 0.0830 0.0830 0.0549 0.1060
0.1674 0.1447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35528.88449801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.74328694
PAW double counting = 12273809.70554506-12272155.54258674
entropy T*S EENTRO = -0.00961967
eigenvalues EBANDS = -5480.26330429
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.82865401 eV
energy without entropy = -144.81903433 energy(sigma->0) = -144.82544745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1818
total energy-change (2. order) :-0.2137064E+02 (-0.5274329E+01)
number of electron 632.0000182 magnetization
augmentation part 1.2445530 magnetization
Broyden mixing:
rms(total) = 0.89202E+02 rms(broyden)= 0.89202E+02
rms(prec ) = 0.89361E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5733
3.2808 2.8599 1.7918 1.7918 1.2004 1.2004 0.9992 0.7716 0.7716 0.7079
0.7079 0.6192 0.6192 0.2888 0.2888 0.3521 0.1858 0.4159 0.4159 0.4206
0.4206 0.3325 0.3325 0.3181 0.3181 0.3703 0.3510 0.2773 0.2773 0.2493
0.2420 0.2420 0.0693 0.0350 0.1901 0.2051 0.1399 0.1399 0.0830 0.0830
0.0588 0.1058 0.1205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35539.34323351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.73623648
PAW double counting = 12296309.69224409-12294656.82046376
entropy T*S EENTRO = 0.02306556
eigenvalues EBANDS = -5489.90966314
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.19929157 eV
energy without entropy = -166.22235713 energy(sigma->0) = -166.20698009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1737
total energy-change (2. order) : 0.1488393E+03 (-0.2937191E+03)
number of electron 632.0000200 magnetization
augmentation part 1.1201634 magnetization
Broyden mixing:
rms(total) = 0.92785E+02 rms(broyden)= 0.92785E+02
rms(prec ) = 0.92907E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5639
3.2860 2.8597 1.7934 1.7934 1.1993 1.1993 0.9997 0.7707 0.7707 0.7073
0.7073 0.6197 0.6197 0.2888 0.2888 0.2956 0.2956 0.4154 0.4154 0.4205
0.4205 0.3325 0.3325 0.3188 0.3188 0.3686 0.3525 0.2436 0.2436 0.2774
0.2774 0.2493 0.0693 0.0349 0.1517 0.1517 0.1901 0.1948 0.0830 0.0830
0.0631 0.0699 0.1060 0.1299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35550.01719660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.29836837
PAW double counting = 12301220.69730095-12299437.33918448
entropy T*S EENTRO = -0.03427907
eigenvalues EBANDS = -5461.38750635
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.35997448 eV
energy without entropy = -17.32569541 energy(sigma->0) = -17.34854812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2007
total energy-change (2. order) :-0.1498025E+03 (-0.1111307E+02)
number of electron 632.0000203 magnetization
augmentation part 1.4793358 magnetization
Broyden mixing:
rms(total) = 0.89449E+02 rms(broyden)= 0.89449E+02
rms(prec ) = 0.89586E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5275
2.5491 1.6127 1.6127 1.4660 1.4660 0.8476 0.8476 0.9344 0.9344 0.5397
0.5397 0.6472 0.6472 0.4796 0.4796 0.2258 0.4293 0.4293 0.2590 0.2590
0.2005 0.2005 0.4143 0.3701 0.3701 0.3443 0.3179 0.3179 0.0663 0.0422
0.0422 0.1984 0.1984 0.0794 0.0794 0.0581 0.0667 0.1407 0.1928 0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35559.24593958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.14446752
PAW double counting = 12114402.08668751-12112750.32498223
entropy T*S EENTRO = -0.02056877
eigenvalues EBANDS = -5470.22465103
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.16246387 eV
energy without entropy = -167.14189510 energy(sigma->0) = -167.15560762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 2502
total energy-change (2. order) :-0.2958402E+03 (-0.9170317E+02)
number of electron 632.0000059 magnetization
augmentation part -10.7315302 magnetization
Broyden mixing:
rms(total) = 0.13077E+03 rms(broyden)= 0.13077E+03
rms(prec ) = 0.13095E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5142
2.5556 1.5973 1.5973 1.4442 1.4442 0.8644 0.8644 0.9385 0.9385 0.5181
0.5181 0.6428 0.6428 0.4789 0.4789 0.2416 0.4336 0.4336 0.2712 0.2712
0.4144 0.3677 0.3677 0.3434 0.3239 0.3239 0.1696 0.1696 0.0742 0.0742
0.0369 0.2024 0.2024 0.0855 0.0855 0.0346 0.0522 0.0649 0.1254 0.1940
0.1940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36199.38112315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 132.76794086
PAW double counting = 10328595.46068761-10326934.27609843
entropy T*S EENTRO = 0.05732781
eigenvalues EBANDS = -5206.05392717
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.00266977 eV
energy without entropy = -463.05999758 energy(sigma->0) = -463.02177904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.2042606E+02 (-0.1614255E+02)
number of electron 632.0000099 magnetization
augmentation part -9.7517879 magnetization
Broyden mixing:
rms(total) = 0.13610E+03 rms(broyden)= 0.13610E+03
rms(prec ) = 0.13627E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5042
2.5575 1.5846 1.5846 1.4385 1.4385 0.8824 0.8824 0.9350 0.9350 0.5175
0.5175 0.6382 0.6382 0.4774 0.4774 0.2460 0.4326 0.4326 0.4131 0.2740
0.2740 0.3687 0.3687 0.3434 0.3226 0.3226 0.1032 0.1702 0.1702 0.0706
0.2017 0.2017 0.0366 0.1939 0.1939 0.0515 0.0515 0.1315 0.0848 0.0848
0.0710 0.0571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36170.85499786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.53231275
PAW double counting = 10445388.51840163-10443727.33642016
entropy T*S EENTRO = -0.01628711
eigenvalues EBANDS = -5209.84213692
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.57660497 eV
energy without entropy = -442.56031786 energy(sigma->0) = -442.57117593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2142
total energy-change (2. order) : 0.9981539E+01 (-0.1687641E+01)
number of electron 632.0000085 magnetization
augmentation part -9.7321140 magnetization
Broyden mixing:
rms(total) = 0.13701E+03 rms(broyden)= 0.13701E+03
rms(prec ) = 0.13718E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4958
2.5521 1.5971 1.5971 1.4073 1.4073 0.9232 0.9232 0.9312 0.9312 0.5587
0.5587 0.6358 0.6358 0.4822 0.4822 0.2349 0.4304 0.4304 0.2724 0.2724
0.4091 0.3717 0.3717 0.3453 0.3200 0.3200 0.1682 0.1682 0.1030 0.1030
0.2018 0.2018 0.0680 0.1933 0.1933 0.0313 0.1336 0.0887 0.0887 0.0206
0.0206 0.0730 0.0597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36157.78651476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.36054559
PAW double counting = 10406881.13492854-10405218.60684660
entropy T*S EENTRO = 0.04542662
eigenvalues EBANDS = -5213.16512802
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.59506592 eV
energy without entropy = -432.64049254 energy(sigma->0) = -432.61020812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2340
total energy-change (2. order) : 0.4411973E+01 (-0.4230707E+00)
number of electron 632.0000100 magnetization
augmentation part -9.8481149 magnetization
Broyden mixing:
rms(total) = 0.13812E+03 rms(broyden)= 0.13812E+03
rms(prec ) = 0.13828E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4966
2.5617 1.6128 1.6128 1.3954 1.3954 1.0072 1.0072 0.9043 0.9043 0.5491
0.5491 0.6261 0.6261 0.4925 0.4925 0.2468 0.4264 0.4264 0.2174 0.2174
0.4086 0.3732 0.3732 0.2788 0.2788 0.3539 0.3067 0.3067 0.1793 0.1793
0.0706 0.0706 0.2006 0.2006 0.0353 0.2026 0.1875 0.1330 0.0777 0.0777
0.0989 0.0584 0.0642 0.0642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36151.84594260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.73994402
PAW double counting = 10365160.93849089-10363499.12949983
entropy T*S EENTRO = 0.04643855
eigenvalues EBANDS = -5213.35504675
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.18309303 eV
energy without entropy = -428.22953158 energy(sigma->0) = -428.19857255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 2322
total energy-change (2. order) : 0.2107194E+02 (-0.8142369E+00)
number of electron 632.0000084 magnetization
augmentation part -9.1530748 magnetization
Broyden mixing:
rms(total) = 0.13928E+03 rms(broyden)= 0.13928E+03
rms(prec ) = 0.13945E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5086
2.4181 1.8783 1.8783 1.4384 1.0654 1.0654 0.8140 0.8140 0.4705 0.4705
0.6352 0.6352 0.5938 0.5938 0.3904 0.3904 0.4886 0.4725 0.4725 0.1143
0.1143 0.2321 0.2321 0.3642 0.2461 0.2461 0.2849 0.2849 0.0320 0.0770
0.0770 0.2230 0.2230 0.1554 0.1554 0.0162 0.0853 0.0853 0.0563 0.0544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36118.03416413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 124.05571981
PAW double counting = 10299011.62030637-10297348.33013373
entropy T*S EENTRO = -0.01963461
eigenvalues EBANDS = -5224.82576728
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.11115088 eV
energy without entropy = -407.09151627 energy(sigma->0) = -407.10460601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 2142
total energy-change (2. order) :-0.2901781E+04 (-0.5170364E+03)
number of electron 632.0000141 magnetization
augmentation part -11.4964538 magnetization
Broyden mixing:
rms(total) = 0.24798E+03 rms(broyden)= 0.24798E+03
rms(prec ) = 0.24822E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4969
2.4216 1.6422 1.6422 1.2318 1.1529 1.1529 0.7958 0.7958 0.6350 0.6350
0.4336 0.4336 0.5980 0.5980 0.5369 0.5369 0.4044 0.4044 0.4698 0.4698
0.1142 0.1142 0.3653 0.2267 0.2267 0.2899 0.2899 0.2402 0.2402 0.0322
0.2531 0.0885 0.0885 0.0159 0.2087 0.1623 0.1475 0.0844 0.0844 0.0568
0.0550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -38933.84539089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.82749939
PAW double counting = 52447829.80258995-52446254.99597836
entropy T*S EENTRO = 0.01920234
eigenvalues EBANDS = -5365.12228515
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3308.89184002 eV
energy without entropy = -3308.91104236 energy(sigma->0) = -3308.89824080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 2988
total energy-change (2. order) :-0.1371963E+04 (-0.2276857E+04)
number of electron 632.0000117 magnetization
augmentation part -13.2611979 magnetization
Broyden mixing:
rms(total) = 0.95525E+03 rms(broyden)= 0.95525E+03
rms(prec ) = 0.95528E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4852
2.4213 1.6424 1.6424 1.1551 1.1551 1.2138 0.7966 0.7966 0.6359 0.6359
0.4333 0.4333 0.5995 0.5995 0.5405 0.5405 0.4047 0.4047 0.4699 0.4699
0.1142 0.1142 0.3652 0.2269 0.2269 0.2899 0.2899 0.2398 0.2398 0.2531
0.0322 0.0884 0.0884 0.2089 0.1615 0.1480 0.0020 0.0161 0.0844 0.0844
0.0568 0.0550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -38730.28060334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 229.91312009
PAW double counting = 24470374.97283410-24468814.18891697
entropy T*S EENTRO = 0.01722164
eigenvalues EBANDS = -6889.71101029
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4680.85483207 eV
energy without entropy = -4680.87205371 energy(sigma->0) = -4680.86057262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2853
total energy-change (2. order) :-0.1620343E+05 (-0.6017533E+04)
number of electron 632.0000157 magnetization
augmentation part -13.2264764 magnetization
Broyden mixing:
rms(total) = 0.18812E+04 rms(broyden)= 0.18812E+04
rms(prec ) = 0.18812E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4800
2.4206 1.6839 1.6839 1.2082 1.2082 1.1472 0.8050 0.8050 0.6310 0.6310
0.3941 0.3941 0.5962 0.5962 0.1779 0.4027 0.4027 0.5032 0.5032 0.4580
0.4580 0.4094 0.0994 0.2190 0.2190 0.3031 0.3031 0.2439 0.2439 0.0328
0.2177 0.2177 0.2470 0.0863 0.0863 0.0018 0.0149 0.0903 0.0903 0.1589
0.1357 0.0544 0.0549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -38718.66260404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 229.64833379
PAW double counting = 24332386.20847566-24330913.19435774
entropy T*S EENTRO = -0.03026296
eigenvalues EBANDS = -23016.67273625
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20884.28062885 eV
energy without entropy = -20884.25036589 energy(sigma->0) = -20884.27054120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 2889
total energy-change (2. order) : 0.1898583E+05 (-0.8204118E+03)
number of electron 632.0000213 magnetization
augmentation part -10.2873239 magnetization
Broyden mixing:
rms(total) = 0.11631E+03 rms(broyden)= 0.11630E+03
rms(prec ) = 0.11650E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4815
2.4099 1.7514 1.7514 1.2250 1.2250 1.1362 0.8385 0.8385 0.6158 0.6158
0.3912 0.3912 0.5758 0.5758 0.2060 0.4130 0.4130 0.4611 0.4611 0.4797
0.4797 0.4748 0.0916 0.2316 0.2316 0.3156 0.3156 0.2525 0.2525 0.2767
0.2767 0.0323 0.2407 0.0860 0.0860 0.0018 0.0140 0.1613 0.1613 0.1431
0.0876 0.0876 0.0566 0.0546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -38545.02938258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 220.44632195
PAW double counting = 21296712.62689736-21295125.55547297
entropy T*S EENTRO = -0.02208312
eigenvalues EBANDS = -4309.33696711
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1898.44816376 eV
energy without entropy = -1898.42608064 energy(sigma->0) = -1898.44080272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 2547
total energy-change (2. order) :-0.1073020E+03 (-0.9097420E+02)
number of electron 632.0000223 magnetization
augmentation part -9.5275130 magnetization
Broyden mixing:
rms(total) = 0.59007E+02 rms(broyden)= 0.59006E+02
rms(prec ) = 0.59436E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4555
2.3834 1.4172 1.4172 1.4146 1.1836 1.0174 1.0174 0.4488 0.4488 0.4517
0.4517 0.5038 0.5038 0.5395 0.5395 0.2147 0.4797 0.3166 0.3166 0.0880
0.3265 0.3265 0.2266 0.2266 0.2622 0.2622 0.2234 0.2234 0.0322 0.0957
0.0957 0.0018 0.0131 0.1782 0.1656 0.0834 0.0834 0.1271 0.0544 0.0575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -38551.43101647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 222.08825393
PAW double counting = 12233830.64058065-12232225.86665846
entropy T*S EENTRO = 0.03209529
eigenvalues EBANDS = -4429.63590435
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2005.75012671 eV
energy without entropy = -2005.78222200 energy(sigma->0) = -2005.76082514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 2979
total energy-change (2. order) :-0.1071762E+04 (-0.8272666E+02)
number of electron 632.0000267 magnetization
augmentation part -4.7405333 magnetization
Broyden mixing:
rms(total) = 0.10247E+03 rms(broyden)= 0.10247E+03
rms(prec ) = 0.10281E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4642
2.3529 1.4696 1.4696 1.3991 1.2013 1.1136 1.1136 0.5609 0.5609 0.3731
0.3731 0.4473 0.4473 0.5359 0.5359 0.4934 0.4934 0.2085 0.3705 0.3705
0.3241 0.3241 0.0929 0.2664 0.2664 0.1938 0.1938 0.2236 0.2236 0.0324
0.1191 0.1191 0.0018 0.0132 0.1790 0.1608 0.1330 0.0818 0.0818 0.0541
0.0558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -39188.39595558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 240.96179717
PAW double counting = 12606298.21741564-12604691.76154097
entropy T*S EENTRO = -0.02519786
eigenvalues EBANDS = -4884.93107994
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3077.51203884 eV
energy without entropy = -3077.48684098 energy(sigma->0) = -3077.50363955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 2763
total energy-change (2. order) :-0.6087118E+04 (-0.3376927E+04)
number of electron 632.0000176 magnetization
augmentation part -5.3008872 magnetization
Broyden mixing:
rms(total) = 0.11937E+04 rms(broyden)= 0.11937E+04
rms(prec ) = 0.11937E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4645
2.2896 1.5066 1.5066 1.4389 1.4389 1.1301 1.1301 0.5625 0.5625 0.3507
0.3507 0.4452 0.4452 0.2085 0.5501 0.5501 0.4818 0.4818 0.3727 0.3727
0.0929 0.2025 0.2025 0.3290 0.3290 0.2780 0.2780 0.0326 0.2230 0.2230
0.1202 0.1202 0.1689 0.1689 0.1639 0.0018 0.0137 0.1075 0.0832 0.0832
0.0564 0.0547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -39878.25129174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.50305089
PAW double counting = 13792977.74977687-13791401.69814402
entropy T*S EENTRO = 0.04790629
eigenvalues EBANDS = -10280.40363853
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9164.62981754 eV
energy without entropy = -9164.67772383 energy(sigma->0) = -9164.64578630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 2889
total energy-change (2. order) : 0.3732852E+04 (-0.4772939E+03)
number of electron 632.0000188 magnetization
augmentation part -7.2563288 magnetization
Broyden mixing:
rms(total) = 0.90525E+02 rms(broyden)= 0.90523E+02
rms(prec ) = 0.91024E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4613
2.3005 1.5782 1.5782 1.3601 1.3601 1.1405 1.1405 0.5810 0.5810 0.4559
0.4559 0.2080 0.5502 0.5502 0.4882 0.4882 0.2174 0.2174 0.3768 0.3768
0.2680 0.2680 0.0999 0.3261 0.3261 0.2902 0.2902 0.2355 0.2355 0.0327
0.2224 0.2224 0.2021 0.1245 0.1245 0.1600 0.0018 0.0142 0.1251 0.0771
0.0771 0.0537 0.0556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -41105.82669668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.79942750
PAW double counting = 17568395.33033565-17566803.13323442
entropy T*S EENTRO = 0.01637180
eigenvalues EBANDS = -5373.38619583
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5431.77746927 eV
energy without entropy = -5431.79384107 energy(sigma->0) = -5431.78292654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 2997
total energy-change (2. order) :-0.2349709E+04 (-0.1956868E+03)
number of electron 632.0000057 magnetization
augmentation part -8.5690589 magnetization
Broyden mixing:
rms(total) = 0.17408E+04 rms(broyden)= 0.17408E+04
rms(prec ) = 0.17409E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4683
2.2809 1.5380 1.5380 1.4250 1.4250 1.1706 1.1706 0.6129 0.6129 0.5450
0.5450 0.4514 0.4514 0.3488 0.3488 0.5484 0.5484 0.2015 0.4299 0.4299
0.2867 0.2867 0.0958 0.2210 0.2210 0.3246 0.3246 0.2797 0.2797 0.0326
0.1173 0.1173 0.2179 0.2179 0.2156 0.0018 0.0139 0.1562 0.1467 0.1467
0.0822 0.0822 0.0578 0.0551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -42652.24124623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.42623320
PAW double counting = 15357609.89167714-15356016.85633531
entropy T*S EENTRO = 0.06260304
eigenvalues EBANDS = -6214.19188146
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7781.48642692 eV
energy without entropy = -7781.54902996 energy(sigma->0) = -7781.50729460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 2997
total energy-change (2. order) :-0.7794228E+03 (-0.3785917E+03)
number of electron 632.0000157 magnetization
augmentation part -7.8956397 magnetization
Broyden mixing:
rms(total) = 0.65485E+02 rms(broyden)= 0.65462E+02
rms(prec ) = 0.66483E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4975
2.0489 2.0489 1.8591 1.8591 1.1914 1.0538 1.0538 0.5479 0.5479 0.6496
0.6496 0.4069 0.4069 0.4033 0.4033 0.4660 0.2769 0.2769 0.3852 0.3852
0.3679 0.0861 0.0861 0.1023 0.1023 0.2808 0.2808 0.2784 0.2669 0.2220
0.2220 0.0268 0.1756 0.1565 0.0018 0.1086 0.0880 0.0264 0.0449 0.0556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -43381.68677509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.53355429
PAW double counting = 16368341.85832006-16366752.79522524
entropy T*S EENTRO = -0.04019248
eigenvalues EBANDS = -6284.20142318
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8560.90921894 eV
energy without entropy = -8560.86902646 energy(sigma->0) = -8560.89582144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 3132
total energy-change (2. order) :-0.2585413E+04 (-0.7729587E+02)
number of electron 632.0000214 magnetization
augmentation part -9.0544773 magnetization
Broyden mixing:
rms(total) = 0.82095E+02 rms(broyden)= 0.82093E+02
rms(prec ) = 0.82992E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5065
2.3330 1.9087 1.7596 1.7596 1.2811 1.2811 1.2174 0.6261 0.6261 0.5729
0.5729 0.3914 0.3914 0.4328 0.4328 0.4741 0.4741 0.4226 0.1106 0.1106
0.3675 0.3444 0.2630 0.2630 0.2171 0.2171 0.2944 0.2570 0.2570 0.0827
0.0827 0.0303 0.2512 0.1760 0.1559 0.0018 0.0244 0.1117 0.0864 0.0466
0.0555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -45194.04816443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 401.22060458
PAW double counting = 18763419.05848220-18761817.51622259
entropy T*S EENTRO = 0.01317680
eigenvalues EBANDS = -7103.47233440
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11146.32193514 eV
energy without entropy = -11146.33511194 energy(sigma->0) = -11146.32632741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) :-0.8626867E+03 (-0.4520831E+02)
number of electron 632.0000151 magnetization
augmentation part -7.6647462 magnetization
Broyden mixing:
rms(total) = 0.82075E+02 rms(broyden)= 0.82074E+02
rms(prec ) = 0.83023E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5011
2.3908 1.8184 1.7224 1.7224 1.3545 1.2339 1.2339 0.6855 0.6855 0.5222
0.5222 0.5412 0.5412 0.3940 0.3940 0.1400 0.4112 0.4112 0.4289 0.4289
0.0861 0.2727 0.2727 0.3614 0.1255 0.1255 0.2918 0.2918 0.2362 0.2362
0.2480 0.0338 0.1904 0.1904 0.1522 0.1122 0.0017 0.0814 0.0223 0.0382
0.0382 0.0559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -45860.08115750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 412.59431558
PAW double counting = 18436271.44986855-18434664.29819548
entropy T*S EENTRO = -0.02287040
eigenvalues EBANDS = -7317.07309013
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12009.00860667 eV
energy without entropy = -12008.98573627 energy(sigma->0) = -12009.00098321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 3222
total energy-change (2. order) :-0.2864494E+04 (-0.2265416E+04)
number of electron 632.0000127 magnetization
augmentation part -8.0300222 magnetization
Broyden mixing:
rms(total) = 0.81461E+02 rms(broyden)= 0.81450E+02
rms(prec ) = 0.82479E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4898
2.3879 1.7792 1.6952 1.6952 1.4303 1.2330 1.2330 0.6901 0.6901 0.5197
0.5197 0.5478 0.5478 0.3946 0.3946 0.1378 0.4099 0.4099 0.4230 0.4230
0.0892 0.2725 0.2725 0.3614 0.1331 0.1331 0.2907 0.2907 0.2404 0.2404
0.2476 0.1874 0.1874 0.0318 0.1538 0.1117 0.0017 0.0239 0.0239 0.0826
0.0279 0.0407 0.0558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -46107.67964201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 418.68093743
PAW double counting = 18606037.55118087-18604433.72836690
entropy T*S EENTRO = -0.05042915
eigenvalues EBANDS = -9936.69916155
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14873.50295860 eV
energy without entropy = -14873.45252946 energy(sigma->0) = -14873.48614889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 3132
total energy-change (2. order) : 0.2656549E+04 (-0.6204264E+03)
number of electron 632.0000157 magnetization
augmentation part -7.5149479 magnetization
Broyden mixing:
rms(total) = 0.81723E+02 rms(broyden)= 0.81716E+02
rms(prec ) = 0.82712E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4884
2.3979 1.7790 1.6306 1.6306 1.4837 1.2448 1.2448 0.7846 0.7846 0.5831
0.5831 0.4870 0.4870 0.4137 0.4137 0.4378 0.4378 0.3749 0.3749 0.1248
0.2763 0.2763 0.0930 0.3585 0.3058 0.3058 0.1735 0.1735 0.2496 0.2496
0.2365 0.0304 0.0787 0.0787 0.1860 0.1681 0.1681 0.0018 0.0248 0.1066
0.0933 0.0511 0.0511 0.0558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -46122.50685038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.09507443
PAW double counting = 18696652.20253392-18695048.93209935
entropy T*S EENTRO = 0.01199476
eigenvalues EBANDS = -7267.24673847
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12216.95356238 eV
energy without entropy = -12216.96555714 energy(sigma->0) = -12216.95756063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 3195
total energy-change (2. order) :-0.2824803E+03 (-0.6875612E+02)
number of electron 632.0000130 magnetization
augmentation part -6.2189738 magnetization
Broyden mixing:
rms(total) = 0.84340E+02 rms(broyden)= 0.84339E+02
rms(prec ) = 0.85282E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4818
2.5082 1.8377 1.7824 1.7824 1.2465 1.2465 0.8728 0.6072 0.6072 0.4511
0.4511 0.5648 0.5648 0.4592 0.4592 0.2869 0.2869 0.3561 0.3043 0.3043
0.0967 0.2697 0.2697 0.0596 0.2230 0.2230 0.1851 0.1851 0.1841 0.0426
0.0426 0.0094 0.0018 0.1142 0.0896 0.0896 0.0540 0.0540 0.0434 0.0551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -46269.78669998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.46654423
PAW double counting = 19044685.51781990-19043076.38017726
entropy T*S EENTRO = -0.08598178
eigenvalues EBANDS = -7406.58784942
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12499.43382161 eV
energy without entropy = -12499.34783983 energy(sigma->0) = -12499.40516102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 2394
total energy-change (2. order) : 0.3771598E+04 (-0.4001982E+03)
number of electron 632.0000197 magnetization
augmentation part -10.0298321 magnetization
Broyden mixing:
rms(total) = 0.15094E+03 rms(broyden)= 0.15093E+03
rms(prec ) = 0.15165E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4926
2.5364 1.8274 1.7642 1.7642 1.1956 1.1956 0.8991 0.8991 0.6789 0.6789
0.5062 0.5062 0.5778 0.5778 0.4034 0.4034 0.2667 0.2667 0.0973 0.3168
0.3168 0.2604 0.2604 0.2742 0.0588 0.2333 0.2333 0.1947 0.1947 0.1945
0.0518 0.0518 0.0113 0.0018 0.1141 0.0898 0.0898 0.0384 0.0555 0.0555
0.0551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -41498.55079401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.31846357
PAW double counting = 16857980.61414132-16856362.75079695
entropy T*S EENTRO = -0.01076229
eigenvalues EBANDS = -8311.87824439
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8727.83547005 eV
energy without entropy = -8727.82470776 energy(sigma->0) = -8727.83188262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 2916
total energy-change (2. order) : 0.1994198E+04 (-0.1836933E+03)
number of electron 632.0000227 magnetization
augmentation part -5.4785489 magnetization
Broyden mixing:
rms(total) = 0.83827E+02 rms(broyden)= 0.83826E+02
rms(prec ) = 0.84396E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5034
2.5484 1.8416 1.8416 1.8021 1.1802 1.1802 0.9751 0.9751 0.6616 0.6616
0.5230 0.5230 0.6008 0.6008 0.4905 0.4258 0.4258 0.3621 0.3621 0.3138
0.3138 0.0882 0.2281 0.2281 0.2499 0.2499 0.2237 0.2237 0.0527 0.1843
0.1843 0.0574 0.0574 0.0049 0.0017 0.1145 0.0897 0.0897 0.0532 0.0532
0.0454 0.0550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -40449.27903529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.98020991
PAW double counting = 18619734.14504299-18618125.33297586
entropy T*S EENTRO = 0.03861200
eigenvalues EBANDS = -7319.61148684
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6733.63711039 eV
energy without entropy = -6733.67572238 energy(sigma->0) = -6733.64998105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 2844
total energy-change (2. order) : 0.5424318E+03 (-0.6707049E+02)
number of electron 632.0000162 magnetization
augmentation part -3.7240218 magnetization
Broyden mixing:
rms(total) = 0.10179E+03 rms(broyden)= 0.10179E+03
rms(prec ) = 0.10228E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5019
2.5460 1.8048 1.8048 1.7965 1.1932 1.1932 0.9534 0.9534 0.7403 0.7403
0.6347 0.6347 0.4555 0.4555 0.4832 0.4832 0.5281 0.3412 0.3412 0.3348
0.3348 0.3066 0.3066 0.2687 0.2687 0.1012 0.2224 0.2077 0.2077 0.0636
0.1516 0.1516 0.0351 0.0351 0.0027 0.0037 0.0236 0.0686 0.0686 0.0872
0.0872 0.1064 0.0548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -40076.29316302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.64120094
PAW double counting = 18985945.97329775-18984340.05382169
entropy T*S EENTRO = 0.02503625
eigenvalues EBANDS = -7137.92037982
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6191.20530688 eV
energy without entropy = -6191.23034313 energy(sigma->0) = -6191.21365230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 2790
total energy-change (2. order) : 0.3890136E+03 (-0.1967742E+02)
number of electron 632.0000172 magnetization
augmentation part -5.7312857 magnetization
Broyden mixing:
rms(total) = 0.90902E+02 rms(broyden)= 0.90902E+02
rms(prec ) = 0.91410E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4992
2.5118 1.8640 1.8640 1.7849 1.1983 1.1983 1.0705 0.7608 0.7608 0.7240
0.6881 0.6881 0.4800 0.4800 0.5171 0.5171 0.4151 0.4151 0.4145 0.1204
0.3197 0.3197 0.2805 0.2805 0.1922 0.1922 0.2303 0.2303 0.0740 0.2254
0.1911 0.1911 0.1874 0.0167 0.0324 0.0324 0.1144 0.0018 0.0813 0.0813
0.0620 0.0620 0.0404 0.0548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -39760.50470835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.19260741
PAW double counting = 17988951.56638305-17987344.90821959
entropy T*S EENTRO = 0.01507677
eigenvalues EBANDS = -7059.97534271
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5802.19168072 eV
energy without entropy = -5802.20675750 energy(sigma->0) = -5802.19670631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 2628
total energy-change (2. order) : 0.2113389E+03 (-0.9001770E+01)
number of electron 632.0000171 magnetization
augmentation part -5.5980294 magnetization
Broyden mixing:
rms(total) = 0.86141E+02 rms(broyden)= 0.86141E+02
rms(prec ) = 0.86604E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5097
2.4638 2.1805 2.1805 1.6830 1.2276 1.2276 0.7829 0.7829 0.6708 0.6708
0.7077 0.5075 0.5075 0.4187 0.4187 0.3938 0.3938 0.3813 0.1362 0.2632
0.2632 0.2881 0.2881 0.1974 0.1974 0.2129 0.1250 0.1250 0.0393 0.1425
0.1129 0.0016 0.0016 0.0961 0.0459 0.0459 0.0262 0.0734 0.0519 0.0560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -39559.09508301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 259.01289477
PAW double counting = 17843583.18788636-17841975.48760962
entropy T*S EENTRO = -0.03641748
eigenvalues EBANDS = -7046.85701864
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5590.85282491 eV
energy without entropy = -5590.81640743 energy(sigma->0) = -5590.84068575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 2340
total energy-change (2. order) : 0.2232511E+04 (-0.1412384E+02)
number of electron 632.0000169 magnetization
augmentation part -5.6900478 magnetization
Broyden mixing:
rms(total) = 0.76660E+02 rms(broyden)= 0.76660E+02
rms(prec ) = 0.77024E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5277
2.4776 2.1683 2.1683 1.9166 1.5610 1.1108 1.1108 0.7736 0.7736 0.5994
0.5994 0.6065 0.5174 0.5174 0.4438 0.4438 0.3744 0.3744 0.1348 0.2596
0.2596 0.3077 0.3077 0.2620 0.2252 0.1965 0.1965 0.0437 0.1233 0.1233
0.1494 0.1149 0.0981 0.0034 0.0017 0.0470 0.0470 0.0265 0.0703 0.0462
0.0551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -37920.52311422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.34344523
PAW double counting = 17528553.13986261-17526953.28254119
entropy T*S EENTRO = -0.02176114
eigenvalues EBANDS = -6393.42037162
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3358.34195762 eV
energy without entropy = -3358.32019649 energy(sigma->0) = -3358.33470391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 2358
total energy-change (2. order) : 0.3406718E+03 (-0.1637277E+02)
number of electron 632.0000173 magnetization
augmentation part -5.0499294 magnetization
Broyden mixing:
rms(total) = 0.69568E+02 rms(broyden)= 0.69568E+02
rms(prec ) = 0.70037E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5331
2.4819 2.2018 2.2018 1.9316 1.6286 1.1296 1.1296 0.7370 0.7370 0.7621
0.7621 0.5353 0.5353 0.5029 0.5029 0.3738 0.3738 0.3076 0.3076 0.4013
0.1361 0.3127 0.3127 0.2618 0.2618 0.2444 0.1947 0.1947 0.0421 0.1134
0.1134 0.1514 0.1111 0.0994 0.0033 0.0017 0.0460 0.0460 0.0235 0.0694
0.0511 0.0546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -37518.07347329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 198.84018893
PAW double counting = 17211992.55641714-17210396.63788456
entropy T*S EENTRO = 0.05212681
eigenvalues EBANDS = -6442.83007181
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3017.67017407 eV
energy without entropy = -3017.72230088 energy(sigma->0) = -3017.68754968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 3114
total energy-change (2. order) :-0.1388165E+06 (-0.1341532E+06)
number of electron 632.0000303 magnetization
augmentation part -4.6263670 magnetization
Broyden mixing:
rms(total) = 0.72464E+02 rms(broyden)= 0.72454E+02
rms(prec ) = 0.72871E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5212
2.4765 2.1956 2.1956 1.9326 1.6289 1.1313 1.1313 0.7351 0.7351 0.7635
0.7635 0.5352 0.5352 0.5059 0.5059 0.3743 0.3743 0.4007 0.3108 0.3108
0.1339 0.3128 0.3128 0.2643 0.2643 0.2340 0.1947 0.1947 0.1541 0.1130
0.1130 0.0428 0.1112 0.0993 0.0053 0.0018 0.0453 0.0453 0.0164 0.0344
0.0685 0.0518 0.0545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -37638.15690942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.24933649
PAW double counting = 17655703.46013643-17654107.89366928
entropy T*S EENTRO = -0.00288969
eigenvalues EBANDS = -145142.24705574
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141834.16852851 eV
energy without entropy = -141834.16563883 energy(sigma->0) = -141834.16756528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 2709
total energy-change (2. order) : 0.1390786E+06 (-0.1308354E+04)
number of electron 632.0000225 magnetization
augmentation part -4.7876289 magnetization
Broyden mixing:
rms(total) = 0.73005E+02 rms(broyden)= 0.73000E+02
rms(prec ) = 0.73353E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5148
2.4560 2.1514 2.1514 2.0068 1.5725 1.1433 1.1433 0.7295 0.7295 0.7718
0.7718 0.6389 0.5444 0.5444 0.3600 0.3600 0.4252 0.4252 0.1347 0.3286
0.3286 0.3170 0.3170 0.2703 0.2703 0.2514 0.2190 0.1853 0.1853 0.0427
0.1082 0.1082 0.1300 0.1111 0.0994 0.0042 0.0018 0.0463 0.0463 0.0233
0.0285 0.0671 0.0464 0.0548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -37640.94680608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 205.06487155
PAW double counting = 17680758.72066480-17679163.09848763
entropy T*S EENTRO = -0.01213960
eigenvalues EBANDS = -6063.71408184
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2755.56345611 eV
energy without entropy = -2755.55131650 energy(sigma->0) = -2755.55940957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 3123
total energy-change (2. order) :-0.3285884E+03 (-0.1932692E+03)
number of electron 632.0000165 magnetization
augmentation part -5.2930524 magnetization
Broyden mixing:
rms(total) = 0.70578E+02 rms(broyden)= 0.70578E+02
rms(prec ) = 0.70948E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5046
2.4994 2.2182 1.8710 1.6866 1.6866 0.9548 0.9548 0.8085 0.8085 0.6218
0.5720 0.5720 0.4883 0.4883 0.4444 0.4444 0.2804 0.2804 0.3344 0.2875
0.2875 0.2184 0.0483 0.1635 0.1635 0.0868 0.0868 0.0122 0.1309 0.1309
0.1193 0.0936 0.0936 0.0018 0.0263 0.0263 0.0376 0.0501 0.0501 0.0562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -37672.93177347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.08952969
PAW double counting = 17682703.52504824-17681107.33969674
entropy T*S EENTRO = 0.03044840
eigenvalues EBANDS = -6358.94790502
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3084.15182618 eV
energy without entropy = -3084.18227458 energy(sigma->0) = -3084.16197565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 2880
total energy-change (2. order) : 0.3330392E+03 (-0.1471940E+03)
number of electron 632.0000219 magnetization
augmentation part -4.3745475 magnetization
Broyden mixing:
rms(total) = 0.77666E+02 rms(broyden)= 0.77665E+02
rms(prec ) = 0.78090E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5140
2.4991 2.1825 1.8818 1.6719 1.6719 0.9729 0.9729 0.8257 0.8257 0.9254
0.7124 0.7124 0.5502 0.4959 0.4959 0.3728 0.3728 0.2556 0.2556 0.1021
0.2626 0.2626 0.2577 0.2577 0.0508 0.1680 0.1680 0.0774 0.0774 0.1296
0.1296 0.1182 0.0841 0.0841 0.0078 0.0020 0.0290 0.0290 0.0151 0.0540
0.0540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -37309.98487660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.04129277
PAW double counting = 17499380.80635017-17497788.05438950
entropy T*S EENTRO = 0.03764836
eigenvalues EBANDS = -6360.38119938
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2751.11265148 eV
energy without entropy = -2751.15029984 energy(sigma->0) = -2751.12520094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 3024
total energy-change (2. order) :-0.3113953E+03 (-0.8027807E+02)
number of electron 632.0000236 magnetization
augmentation part -3.2519725 magnetization
Broyden mixing:
rms(total) = 0.82633E+02 rms(broyden)= 0.82633E+02
rms(prec ) = 0.83021E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5127
2.4815 2.2527 1.9018 1.6074 1.6074 1.2656 0.9700 0.9700 0.8368 0.8368
0.6543 0.6543 0.4922 0.4846 0.4846 0.4288 0.4288 0.1735 0.2572 0.2572
0.3341 0.2781 0.2781 0.2312 0.1719 0.1719 0.0323 0.0745 0.0745 0.1317
0.1317 0.1089 0.1089 0.0060 0.0019 0.0196 0.0196 0.0324 0.0564 0.0564
0.0506 0.1161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -37457.40034036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 181.76159338
PAW double counting = 17802121.50256284-17800531.31681690
entropy T*S EENTRO = 0.04568656
eigenvalues EBANDS = -6525.52318292
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3062.50797469 eV
energy without entropy = -3062.55366125 energy(sigma->0) = -3062.52320355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 2943
total energy-change (2. order) :-0.1359952E+01 (-0.1322932E+02)
number of electron 632.0000238 magnetization
augmentation part -2.8065330 magnetization
Broyden mixing:
rms(total) = 0.84381E+02 rms(broyden)= 0.84381E+02
rms(prec ) = 0.84767E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5063
2.4480 2.2891 1.9031 1.6073 1.6073 1.2934 0.9524 0.9524 0.8227 0.8227
0.6637 0.6637 0.2269 0.4935 0.4935 0.4854 0.3995 0.3995 0.2596 0.2596
0.3433 0.2826 0.2826 0.2346 0.0517 0.1900 0.1900 0.1028 0.1028 0.1057
0.1057 0.1358 0.1358 0.0119 0.1143 0.0735 0.0735 0.0017 0.0299 0.0299
0.0227 0.0526 0.0526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -37422.17322720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 181.15975678
PAW double counting = 17942342.16095511-17940752.30274521
entropy T*S EENTRO = -0.06674957
eigenvalues EBANDS = -6561.06843934
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3063.86792673 eV
energy without entropy = -3063.80117716 energy(sigma->0) = -3063.84567688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 2718
total energy-change (2. order) : 0.8735070E+02 (-0.5595942E+01)
number of electron 632.0000241 magnetization
augmentation part -2.0757541 magnetization
Broyden mixing:
rms(total) = 0.81277E+02 rms(broyden)= 0.81277E+02
rms(prec ) = 0.81658E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5085
2.4421 2.2879 1.8957 1.5781 1.5781 1.4487 0.9273 0.9273 0.8112 0.8112
0.6722 0.6722 0.2300 0.4860 0.4860 0.3908 0.3908 0.4793 0.3662 0.3662
0.3635 0.2035 0.2035 0.2716 0.2716 0.2921 0.2554 0.1902 0.0841 0.0841
0.1534 0.1451 0.1182 0.1079 0.1079 0.0208 0.0005 0.0029 0.0253 0.0253
0.0314 0.0592 0.0592 0.0507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -37431.60703360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.51769191
PAW double counting = 17511942.28267432-17510349.94440987
entropy T*S EENTRO = -0.01190004
eigenvalues EBANDS = -6464.17677384
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2976.51722841 eV
energy without entropy = -2976.50532838 energy(sigma->0) = -2976.51326174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 2358
total energy-change (2. order) :-0.4726765E+02 (-0.7811362E+01)
number of electron 632.0000240 magnetization
augmentation part -2.4663905 magnetization
Broyden mixing:
rms(total) = 0.82980E+02 rms(broyden)= 0.82980E+02
rms(prec ) = 0.83360E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5563
2.4200 2.2678 1.8243 1.8243 1.7902 1.3442 1.0363 1.0363 0.8772 0.8772
0.6287 0.6287 0.5042 0.5042 0.4937 0.4382 0.2616 0.2616 0.3200 0.3200
0.3034 0.3034 0.2392 0.2392 0.2372 0.2372 0.0462 0.0462 0.0018 0.0071
0.0680 0.0680 0.1579 0.1579 0.1209 0.1209 0.0294 0.1001 0.0542 0.0571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -37558.43360272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.99276511
PAW double counting = 17473115.54610176-17471521.02019862
entropy T*S EENTRO = -0.06015380
eigenvalues EBANDS = -6388.23230887
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3023.78487443 eV
energy without entropy = -3023.72472064 energy(sigma->0) = -3023.76482317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1881
total energy-change (2. order) : 0.5880849E+03 (-0.6022816E+03)
number of electron 632.0000227 magnetization
augmentation part -3.1723426 magnetization
Broyden mixing:
rms(total) = 0.75825E+02 rms(broyden)= 0.75825E+02
rms(prec ) = 0.76161E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5746
2.4143 2.1414 2.1414 2.1004 1.6419 1.3541 1.0309 1.0309 0.8721 0.8721
0.8095 0.8095 0.5497 0.5497 0.2813 0.2813 0.4627 0.4627 0.4189 0.4189
0.3439 0.3439 0.2091 0.2091 0.2632 0.2358 0.2358 0.0515 0.0515 0.0018
0.0077 0.0740 0.0740 0.1431 0.1431 0.1378 0.1378 0.0281 0.1112 0.0542
0.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -37741.08249858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 186.08043300
PAW double counting = 15093372.07323536-15091759.55201655
entropy T*S EENTRO = 0.02179341
eigenvalues EBANDS = -5641.66340493
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2435.69993558 eV
energy without entropy = -2435.72172899 energy(sigma->0) = -2435.70720005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 2754
total energy-change (2. order) : 0.4368698E+03 (-0.3006116E+03)
number of electron 632.0000237 magnetization
augmentation part -5.8272774 magnetization
Broyden mixing:
rms(total) = 0.73113E+02 rms(broyden)= 0.73112E+02
rms(prec ) = 0.73557E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5741
2.4129 2.1920 2.1920 2.0781 1.6793 1.3751 1.0275 1.0275 0.9172 0.9172
0.7419 0.7419 0.5919 0.5919 0.3615 0.3615 0.4557 0.4557 0.4354 0.4354
0.3246 0.3246 0.1529 0.1529 0.3104 0.2328 0.2328 0.2368 0.2368 0.0477
0.0477 0.1502 0.1502 0.0018 0.0062 0.0648 0.0648 0.1322 0.1118 0.0272
0.0539 0.0586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -37786.21771508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.43727115
PAW double counting = 13762062.70843640-13760437.36007817
entropy T*S EENTRO = -0.06335908
eigenvalues EBANDS = -5180.75716751
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1998.83008959 eV
energy without entropy = -1998.76673051 energy(sigma->0) = -1998.80896990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 1710
total energy-change (2. order) :-0.8413655E+04 (-0.1964538E+05)
number of electron 632.0000537 magnetization
augmentation part -6.2353704 magnetization
Broyden mixing:
rms(total) = 0.12564E+03 rms(broyden)= 0.12564E+03
rms(prec ) = 0.12588E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5639
2.4136 2.1965 2.1965 2.0601 1.6834 1.3783 1.0048 1.0048 0.9149 0.9149
0.7505 0.7505 0.6454 0.6454 0.4780 0.4780 0.3451 0.3451 0.4294 0.4294
0.1938 0.1938 0.3325 0.3126 0.3126 0.2647 0.2282 0.2282 0.1931 0.1524
0.1524 0.0432 0.0432 0.1320 0.1119 0.0531 0.0531 0.0017 0.0138 0.0287
0.0287 0.0512 0.0587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -37772.48037051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 193.45762865
PAW double counting = 13686489.19376477-13684824.74105358
entropy T*S EENTRO = -0.05771490
eigenvalues EBANDS = -13646.27953628
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10412.48475915 eV
energy without entropy = -10412.42704425 energy(sigma->0) = -10412.46552085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 2619
total energy-change (2. order) : 0.8577209E+04 (-0.3488662E+03)
number of electron 632.0000278 magnetization
augmentation part -4.9732375 magnetization
Broyden mixing:
rms(total) = 0.74226E+02 rms(broyden)= 0.74226E+02
rms(prec ) = 0.74676E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5664
2.3861 2.2869 2.2869 2.0193 1.6788 1.3883 1.0002 1.0002 0.7770 0.7770
0.8138 0.8138 0.6373 0.6373 0.4538 0.4538 0.4878 0.4878 0.2770 0.2770
0.4206 0.4206 0.3250 0.3250 0.3347 0.2595 0.2250 0.2250 0.0514 0.0514
0.2075 0.1655 0.1655 0.1479 0.1479 0.0017 0.0061 0.0614 0.0614 0.1246
0.1131 0.0282 0.0533 0.0590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -37635.37929108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 187.25492553
PAW double counting = 13851391.78744865-13849765.75695598
entropy T*S EENTRO = 0.01173474
eigenvalues EBANDS = -5161.61573163
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1835.27534707 eV
energy without entropy = -1835.28708181 energy(sigma->0) = -1835.27925865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 2574
total energy-change (2. order) : 0.1834001E+01 (-0.1104005E+03)
number of electron 632.0000300 magnetization
augmentation part -5.4323501 magnetization
Broyden mixing:
rms(total) = 0.74048E+02 rms(broyden)= 0.74047E+02
rms(prec ) = 0.74508E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6482
2.6997 2.2372 2.2372 2.0519 1.8386 1.8386 1.2718 0.8185 0.8185 0.9617
0.9617 0.5817 0.5817 0.7488 0.7488 0.4554 0.4554 0.3011 0.3011 0.4168
0.4168 0.2665 0.2665 0.3064 0.3064 0.3146 0.3146 0.2862 0.2862 0.1899
0.0010 0.0044 0.1243 0.1243 0.0266 0.1049 0.0762 0.0762 0.0556 0.0533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -37537.17219256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.98611762
PAW double counting = 13735506.46808506-13733879.08502448
entropy T*S EENTRO = -0.02997561
eigenvalues EBANDS = -5257.03087869
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1833.44134595 eV
energy without entropy = -1833.41137034 energy(sigma->0) = -1833.43135408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 2736
total energy-change (2. order) :-0.1878068E+10 (-0.1983773E+09)
number of electron 629.2506539 magnetization
augmentation part -8.1155611 magnetization
Broyden mixing:
rms(total) = 0.16760E+04 rms(broyden)= 0.16760E+04
rms(prec ) = 0.16761E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6312
2.6999 2.1999 2.1063 2.1063 1.8730 1.8730 1.2726 1.0028 1.0028 0.8205
0.8205 0.5860 0.5860 0.6870 0.6870 0.4584 0.4584 0.2980 0.2980 0.4144
0.4144 0.2637 0.2637 0.3069 0.3069 0.3150 0.3150 0.2857 0.2857 0.1832
0.0026 0.0016 0.1213 0.1213 0.1055 0.0306 0.0725 0.0725 0.0528 0.0528
0.0538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -37386.38833934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 160.87320871
PAW double counting = 12740009.69015318-12739449.29341193
entropy T*S EENTRO = 0.02437116
eigenvalues EBANDS = ******************
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 2538
total energy-change (2. order) : 0.1878064E+10 (-0.1230364E+05)
number of electron 637.4529332 magnetization
augmentation part -0.5834432 magnetization
Broyden mixing:
rms(total) = 0.60370E+02 rms(broyden)= 0.60309E+02
rms(prec ) = 0.60987E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6164
2.6999 2.1922 2.1283 2.1283 1.8625 1.8625 1.2861 0.9886 0.9886 0.7916
0.7916 0.5872 0.5872 0.6995 0.6995 0.4531 0.4531 0.2763 0.2763 0.4187
0.4187 0.2663 0.2663 0.3060 0.3060 0.3199 0.3199 0.2863 0.2863 0.1833
0.0134 0.0134 0.0016 0.1213 0.1213 0.0264 0.0889 0.0889 0.1037 0.0722
0.0535 0.0535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -37247.09232113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.34396844
PAW double counting = 13803214.45041848-13801586.71347098
entropy T*S EENTRO = -0.00706149
eigenvalues EBANDS = -9937.62089180
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6256.21683578 eV
energy without entropy = -6256.20977429 energy(sigma->0) = -6256.21448195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 2196
total energy-change (2. order) :-0.2815329E+09 (-0.7243536E+08)
number of electron 661.6324596 magnetization
augmentation part -9.0330411 magnetization
Broyden mixing:
rms(total) = 0.24504E+03 rms(broyden)= 0.24502E+03
rms(prec ) = 0.24524E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6029
2.7003 2.1421 2.1421 2.1475 1.8663 1.8663 1.2902 0.7694 0.7694 0.9495
0.9495 0.5879 0.5879 0.7314 0.7314 0.4534 0.4534 0.2748 0.2748 0.4170
0.4170 0.2696 0.2696 0.3036 0.3036 0.3144 0.3144 0.2903 0.2903 0.0705
0.1833 0.1269 0.1269 0.1035 0.0937 0.0937 0.0027 0.0018 0.0502 0.0502
0.0273 0.0623 0.0533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36801.59337546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 162.47044330
PAW double counting = 12643843.01406317-12642210.84371090
entropy T*S EENTRO = 0.01738491
eigenvalues EBANDS = ******************
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 2070
total energy-change (2. order) :-0.2270096E+11 (-0.1836749E+11)
number of electron 566.0214016 magnetization
augmentation part -3.7829278 magnetization
Broyden mixing:
rms(total) = 0.34261E+04 rms(broyden)= 0.34261E+04
rms(prec ) = 0.34263E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5805
2.6984 2.1788 2.1788 2.1214 1.7365 1.6376 1.1633 1.0010 1.0010 0.7477
0.7477 0.6053 0.6053 0.6671 0.6671 0.4840 0.4840 0.4442 0.4442 0.2686
0.2686 0.2592 0.2592 0.3368 0.3368 0.3044 0.3044 0.2715 0.2715 0.0576
0.1872 0.0341 0.0341 0.0029 0.0016 0.1187 0.1187 0.0260 0.1048 0.0874
0.0874 0.0768 0.0541 0.0541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36718.34479663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 213.50115633
PAW double counting = 13911842.24082730-13911382.13534033
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 2061
total energy-change (2. order) : 0.2298040E+11 (-0.2775727E+05)
number of electron 655.2617020 magnetization
augmentation part -0.6950451 magnetization
Broyden mixing:
rms(total) = 0.24562E+03 rms(broyden)= 0.24556E+03
rms(prec ) = 0.24594E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5864
2.6272 2.4337 2.0722 2.0722 1.8532 1.2035 1.2035 0.8231 0.8231 0.6830
0.6830 0.5674 0.5674 0.1447 0.4368 0.4368 0.4838 0.4185 0.4185 0.4262
0.2887 0.2887 0.3069 0.3069 0.3262 0.2419 0.2419 0.0914 0.0914 0.1882
0.1882 0.0081 0.0018 0.0016 0.0261 0.0989 0.0989 0.1170 0.1080 0.0590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36881.07256619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.30094009
PAW double counting = 13793941.57889883-13792310.08897370
entropy T*S EENTRO = 0.00276183
eigenvalues EBANDS = -2095706.95914819
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2091758.81556463 eV
energy without entropy = -2091758.81832646 energy(sigma->0) = -2091758.81648524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.2035176E+07 (-0.1251453E+05)
number of electron 655.6995516 magnetization
augmentation part -3.1788600 magnetization
Broyden mixing:
rms(total) = 0.12690E+03 rms(broyden)= 0.12690E+03
rms(prec ) = 0.12811E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5823
2.6716 2.3884 2.0570 2.0570 1.6197 1.2343 1.2343 0.8207 0.8207 0.5518
0.5518 0.6553 0.6553 0.2773 0.2773 0.5426 0.5426 0.4826 0.4496 0.3852
0.3852 0.2863 0.2863 0.3266 0.3266 0.3346 0.2643 0.2643 0.1946 0.1946
0.1023 0.1023 0.1211 0.1211 0.0993 0.0993 0.0016 0.0016 0.0021 0.0261
0.0581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -38259.77519540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.53154079
PAW double counting = 13564181.64838285-13562468.38976652
entropy T*S EENTRO = 0.03778817
eigenvalues EBANDS = -59502.57988461
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56583.10461202 eV
energy without entropy = -56583.14240019 energy(sigma->0) = -56583.11720807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 1935
total energy-change (2. order) :-0.5952297E+05 (-0.4683078E+05)
number of electron 636.7362302 magnetization
augmentation part -7.7721229 magnetization
Broyden mixing:
rms(total) = 0.62474E+03 rms(broyden)= 0.62473E+03
rms(prec ) = 0.62491E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5731
2.6698 2.3697 2.0403 2.0403 1.6318 1.2273 1.2273 0.8159 0.8159 0.5407
0.5407 0.6151 0.6151 0.3321 0.3321 0.5322 0.5322 0.4563 0.4563 0.4990
0.4990 0.2829 0.2829 0.3243 0.3243 0.3198 0.2634 0.2634 0.2027 0.2027
0.1188 0.1188 0.0244 0.0244 0.1395 0.1097 0.0954 0.0954 0.0011 0.0019
0.0258 0.0582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36270.78274294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 234.17278581
PAW double counting = 15159186.00546832-15157535.58670524
entropy T*S EENTRO = -0.00350642
eigenvalues EBANDS = -120868.30362973
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116106.07580749 eV
energy without entropy = -116106.07230107 energy(sigma->0) = -116106.07463868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 2565
total energy-change (2. order) : 0.2764411E+05 (-0.4900026E+05)
number of electron 678.8839604 magnetization
augmentation part -13.7530519 magnetization
Broyden mixing:
rms(total) = 0.62407E+02 rms(broyden)= 0.62364E+02
rms(prec ) = 0.63404E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5828
2.6850 2.3846 2.0623 1.8778 1.7791 1.2077 1.2077 0.8221 0.8221 0.6051
0.6051 0.6732 0.6732 0.3818 0.3818 0.5548 0.5548 0.4349 0.4349 0.5156
0.4542 0.3996 0.3996 0.2587 0.2587 0.3226 0.3226 0.2822 0.2822 0.2351
0.2351 0.1808 0.1808 0.1204 0.1204 0.1152 0.1027 0.0236 0.0180 0.0180
0.0015 0.0015 0.0619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36619.30257658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 212.68103242
PAW double counting = 15182281.95666129-15180655.57146912
entropy T*S EENTRO = -0.03097435
eigenvalues EBANDS = -92830.11976967
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88461.96457331 eV
energy without entropy = -88461.93359895 energy(sigma->0) = -88461.95424852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 2097
total energy-change (2. order) : 0.2077760E+05 (-0.2845878E+05)
number of electron 632.2788213 magnetization
augmentation part -16.8540325 magnetization
Broyden mixing:
rms(total) = 0.66504E+02 rms(broyden)= 0.66496E+02
rms(prec ) = 0.67176E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5815
2.6780 2.3778 1.9929 1.9929 1.7679 1.2025 1.2025 0.4633 0.4633 0.5896
0.5896 0.8059 0.8059 0.6730 0.6730 0.4646 0.4646 0.6075 0.6075 0.1630
0.4292 0.4292 0.4482 0.4482 0.2815 0.2815 0.3202 0.3202 0.3120 0.3120
0.1133 0.1133 0.2271 0.2271 0.0024 0.0021 0.0017 0.0261 0.0586 0.0932
0.0932 0.2001 0.1066 0.1532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -37022.38385021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.35942894
PAW double counting = 13975750.51851180-13974118.45910196
entropy T*S EENTRO = -0.04386717
eigenvalues EBANDS = -71741.77766593
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67684.36402182 eV
energy without entropy = -67684.32015465 energy(sigma->0) = -67684.34939943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) :-0.1652702E+13 (-0.1486318E+13)
number of electron 638.0839197 magnetization
augmentation part -2.9349921 magnetization
Broyden mixing:
rms(total) = 0.14784E+04 rms(broyden)= 0.14784E+04
rms(prec ) = 0.14784E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5296
2.6031 1.8617 1.8617 1.6577 1.5007 1.0746 0.6172 0.6172 0.4927 0.4927
0.6633 0.6633 0.4842 0.4842 0.4909 0.4909 0.5279 0.5279 0.4808 0.4808
0.3232 0.3232 0.0662 0.3219 0.3219 0.1447 0.1447 0.2578 0.2578 0.2466
0.1665 0.1665 0.0001 0.0014 0.0066 0.1107 0.1107 0.0270 0.0681 0.0461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -37020.16619267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.01110167
PAW double counting = 14195117.42868777-14193272.45564577
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 2259
total energy-change (2. order) : 0.1652702E+13 (-0.8050420E+04)
number of electron 696.6463055 magnetization
augmentation part -12.5371634 magnetization
Broyden mixing:
rms(total) = 0.70141E+02 rms(broyden)= 0.70125E+02
rms(prec ) = 0.70733E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5245
2.6154 1.8748 1.8748 1.6654 1.5247 1.0749 0.6130 0.6130 0.4840 0.4840
0.6781 0.6781 0.4857 0.4857 0.1575 0.4575 0.4575 0.5335 0.5335 0.4765
0.4765 0.3384 0.3384 0.2099 0.2099 0.3210 0.3210 0.2583 0.2583 0.2461
0.1541 0.1541 0.0682 0.0682 0.1140 0.1140 0.0013 0.0006 0.0006 0.0575
0.0262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36580.49130755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 193.28158846
PAW double counting = 15759591.07147203-15757970.44114142
entropy T*S EENTRO = 0.01073273
eigenvalues EBANDS = -40495.15556472
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36113.30169777 eV
energy without entropy = -36113.31243050 energy(sigma->0) = -36113.30527535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 2277
total energy-change (2. order) :-0.5388046E+05 (-0.5847363E+05)
number of electron 651.4340076 magnetization
augmentation part -19.5238231 magnetization
Broyden mixing:
rms(total) = 0.56448E+02 rms(broyden)= 0.56442E+02
rms(prec ) = 0.56941E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5345
2.6234 1.8534 1.8534 1.6625 1.5345 1.1022 0.6809 0.6809 0.5424 0.5424
0.6920 0.6920 0.2175 0.3790 0.3790 0.5145 0.5145 0.5294 0.5294 0.4326
0.4326 0.4501 0.4501 0.3034 0.3034 0.3343 0.3343 0.3179 0.2544 0.2544
0.2461 0.1738 0.1362 0.1362 0.1111 0.0779 0.0779 0.0001 0.0015 0.0201
0.0277 0.0484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -37494.76866585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.18634870
PAW double counting = 16216425.74556388-16214796.66689803
entropy T*S EENTRO = -0.01233529
eigenvalues EBANDS = -93617.66763700
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89993.76110089 eV
energy without entropy = -89993.74876560 energy(sigma->0) = -89993.75698912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 1818
total energy-change (2. order) : 0.1742626E+05 (-0.9520545E+03)
number of electron 615.8529401 magnetization
augmentation part -20.3692079 magnetization
Broyden mixing:
rms(total) = 0.63733E+02 rms(broyden)= 0.63730E+02
rms(prec ) = 0.64197E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5433
2.6278 1.8395 1.8395 1.6655 1.5233 1.1475 0.7846 0.7846 0.5363 0.5363
0.6990 0.6990 0.4962 0.4962 0.2162 0.5633 0.5633 0.5946 0.4067 0.4067
0.4728 0.4540 0.4540 0.3289 0.3289 0.3492 0.3492 0.3514 0.2749 0.2608
0.2608 0.1721 0.1721 0.2229 0.0827 0.0827 0.1199 0.0970 0.0577 0.0142
0.0264 0.0001 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -37112.16108688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 222.76127027
PAW double counting = 16451846.84526875-16450214.12599805
entropy T*S EENTRO = 0.02324764
eigenvalues EBANDS = -76459.26334316
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72567.49811872 eV
energy without entropy = -72567.52136636 energy(sigma->0) = -72567.50586794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 1809
total energy-change (2. order) :-0.8138455E+07 (-0.1178929E+06)
number of electron 571.0550847 magnetization
augmentation part -18.7413138 magnetization
Broyden mixing:
rms(total) = 0.73929E+02 rms(broyden)= 0.73924E+02
rms(prec ) = 0.74240E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5329
2.6286 1.7569 1.7569 1.6502 1.6502 1.1457 0.7995 0.7995 0.5351 0.5351
0.6996 0.6996 0.5025 0.5025 0.5655 0.5655 0.1693 0.5769 0.4063 0.4063
0.5108 0.4516 0.4516 0.3755 0.3755 0.3543 0.3008 0.3008 0.3130 0.3130
0.2403 0.1143 0.1143 0.0305 0.1722 0.1722 0.0001 0.0014 0.0135 0.0261
0.0583 0.1434 0.1434 0.1171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36899.04522735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.90602407
PAW double counting = 16075275.55146939-16073635.81108679
entropy T*S EENTRO = -0.00975319
eigenvalues EBANDS = -8215045.39281118
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8211022.37886235 eV
energy without entropy = -8211022.36910916 energy(sigma->0) = -8211022.37561129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 1782
total energy-change (2. order) :-0.1881510E+08 (-0.6054841E+06)
number of electron 566.4369479 magnetization
augmentation part -23.6452204 magnetization
Broyden mixing:
rms(total) = 0.84719E+02 rms(broyden)= 0.84719E+02
rms(prec ) = 0.85168E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4996
2.5537 1.7285 1.7285 1.5840 0.8311 0.8311 0.5287 0.5287 0.7638 0.7638
0.5140 0.5140 0.5936 0.5751 0.5751 0.4970 0.4970 0.1799 0.4791 0.4422
0.4422 0.3395 0.3395 0.3321 0.2973 0.2973 0.2094 0.2094 0.0493 0.1429
0.1429 0.1612 0.0946 0.0946 0.0588 0.0261 0.0208 0.0015 0.0001 0.0140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36892.48656693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.77573995
PAW double counting = 16058924.05256710-16057284.17643082
entropy T*S EENTRO = 0.01600149
eigenvalues EBANDS = -27030066.14003631
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27026124.53620282 eV
energy without entropy =-27026124.55220431 energy(sigma->0) =-27026124.54153665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 1971
total energy-change (2. order) : 0.2310795E+08 (-0.2087304E+06)
number of electron 530.6957896 magnetization
augmentation part -28.2129913 magnetization
Broyden mixing:
rms(total) = 0.92119E+02 rms(broyden)= 0.92116E+02
rms(prec ) = 0.93020E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4917
2.5590 1.7296 1.7296 1.5847 0.7991 0.7991 0.8081 0.8081 0.5101 0.5101
0.5467 0.5467 0.6430 0.5937 0.5937 0.4883 0.4883 0.1792 0.4341 0.4341
0.4532 0.3450 0.3450 0.3306 0.3106 0.3106 0.1990 0.1990 0.1700 0.1700
0.1577 0.0591 0.0902 0.0902 0.0677 0.0184 0.0259 0.0259 0.0061 0.0014
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -37108.60411235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.37885313
PAW double counting = 15579759.22794949-15578119.06974561
entropy T*S EENTRO = 0.00103087
eigenvalues EBANDS = -3921900.16960155
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3918175.81310332 eV
energy without entropy = -3918175.81413419 energy(sigma->0) = -3918175.81344695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 1863
total energy-change (2. order) : 0.1326466E+07 (-0.5686036E+04)
number of electron 527.2457261 magnetization
augmentation part -32.5618502 magnetization
Broyden mixing:
rms(total) = 0.10181E+03 rms(broyden)= 0.10180E+03
rms(prec ) = 0.10288E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4825
2.5555 1.7275 1.7275 1.5841 0.7980 0.7980 0.8288 0.8288 0.5089 0.5089
0.5381 0.5381 0.5292 0.5292 0.5866 0.5866 0.5886 0.1784 0.4358 0.4358
0.4486 0.3107 0.3107 0.3332 0.3257 0.3257 0.2080 0.2080 0.1581 0.1581
0.1678 0.0635 0.0635 0.0323 0.0990 0.0775 0.0775 0.0015 0.0001 0.0209
0.0334 0.0291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -37110.84044017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -20.52259641
PAW double counting = 15594936.05765517-15593298.43808315
entropy T*S EENTRO = -0.02687583
eigenvalues EBANDS = -2595364.01589398
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2591709.36371167 eV
energy without entropy = -2591709.33683584 energy(sigma->0) = -2591709.35475306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 1917
total energy-change (2. order) :-0.1012834E+08 (-0.9320637E+06)
number of electron 487.0652639 magnetization
augmentation part -33.3125052 magnetization
Broyden mixing:
rms(total) = 0.47078E+03 rms(broyden)= 0.47078E+03
rms(prec ) = 0.47115E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4704
2.5560 1.6698 1.6698 1.6380 0.7705 0.7705 0.8278 0.8278 0.5489 0.5489
0.5326 0.5326 0.5851 0.5851 0.5311 0.5311 0.5577 0.4398 0.4398 0.1805
0.4465 0.3266 0.3266 0.3262 0.3262 0.3170 0.2088 0.2088 0.1570 0.1570
0.1666 0.0480 0.0571 0.0571 0.0320 0.0320 0.0835 0.0835 0.0698 0.0257
0.0257 0.0020 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -37048.54546893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -28.39449922
PAW double counting = 15469524.06298049-15467889.00423524
entropy T*S EENTRO = 0.01122393
eigenvalues EBANDS = -12723754.00063929
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12720047.44811556 eV
energy without entropy =-12720047.45933949 energy(sigma->0) =-12720047.45185687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 2385
total energy-change (2. order) :-0.2762156E+07 (-0.2604790E+07)
number of electron 485.8791361 magnetization
augmentation part -33.0082927 magnetization
Broyden mixing:
rms(total) = 0.93496E+04 rms(broyden)= 0.93496E+04
rms(prec ) = 0.93497E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4600
2.5566 1.6574 1.6574 1.6391 0.7694 0.7694 0.8275 0.8275 0.5531 0.5531
0.5179 0.5179 0.5969 0.5969 0.5343 0.5343 0.5732 0.1950 0.4313 0.4313
0.4354 0.3338 0.3338 0.2990 0.2990 0.2432 0.2432 0.2103 0.2103 0.1527
0.1527 0.0782 0.0782 0.0502 0.0358 0.0358 0.0849 0.0849 0.0721 0.0352
0.0273 0.0041 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -37050.98725266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -95.55546972
PAW double counting = 15483336.27014021-15481700.75856538
entropy T*S EENTRO = -0.01932273
eigenvalues EBANDS = -15485841.21081027
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15482203.83875784 eV
energy without entropy =-15482203.81943511 energy(sigma->0) =-15482203.83231693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.1346556E+08 (-0.4183839E+05)
number of electron 555.0950471 magnetization
augmentation part -33.8234473 magnetization
Broyden mixing:
rms(total) = 0.26154E+03 rms(broyden)= 0.26138E+03
rms(prec ) = 0.26230E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4684
2.5280 1.5949 1.5123 1.5123 0.5090 0.7027 0.7027 0.5486 0.5486 0.6426
0.6426 0.6504 0.6504 0.6203 0.6203 0.4482 0.4482 0.4226 0.3926 0.3926
0.3748 0.3748 0.3315 0.3315 0.1949 0.1949 0.1012 0.1012 0.1454 0.1332
0.1332 0.0516 0.0711 0.0360 0.0360 0.0264 0.0036 0.0005 0.0007 0.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36647.58451871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -82.86852115
PAW double counting = 15655607.98367822-15653790.34501825
entropy T*S EENTRO = 0.05560184
eigenvalues EBANDS = -2020881.90881516
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2016646.24507052 eV
energy without entropy = -2016646.30067236 energy(sigma->0) = -2016646.26360447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 1836
total energy-change (2. order) :-0.2279461E+06 (-0.2591163E+05)
number of electron 489.6360781 magnetization
augmentation part -37.2668542 magnetization
Broyden mixing:
rms(total) = 0.16327E+04 rms(broyden)= 0.16327E+04
rms(prec ) = 0.16329E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4683
2.4914 1.5125 1.5125 1.3289 0.6447 0.7173 0.7173 0.7577 0.7577 0.5504
0.5504 0.6486 0.6486 0.6089 0.6089 0.4687 0.4687 0.4244 0.3905 0.3905
0.3297 0.3297 0.3817 0.3617 0.2408 0.2408 0.1427 0.1427 0.1498 0.1359
0.1359 0.1069 0.1069 0.0594 0.0645 0.0270 0.0183 0.0001 0.0001 0.0129
0.0129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36910.59676969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -18.80654420
PAW double counting = 15920719.86373410-15919099.09592398
entropy T*S EENTRO = 0.00674331
eigenvalues EBANDS = -2248432.14405947
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2244592.35029724 eV
energy without entropy = -2244592.35704054 energy(sigma->0) = -2244592.35254501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 1701
total energy-change (2. order) : 0.2042021E+07 (-0.6397683E+04)
number of electron 483.2325284 magnetization
augmentation part -38.4676809 magnetization
Broyden mixing:
rms(total) = 0.15163E+03 rms(broyden)= 0.15163E+03
rms(prec ) = 0.15331E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4645
2.4907 1.5043 1.5043 1.3130 0.7590 0.7590 0.7010 0.7010 0.4455 0.6013
0.6013 0.6035 0.6035 0.6617 0.6271 0.4637 0.4637 0.3063 0.3063 0.4063
0.3888 0.3888 0.3848 0.3848 0.3398 0.3398 0.2276 0.2276 0.1456 0.1456
0.1508 0.1349 0.1349 0.0626 0.0691 0.0480 0.0480 0.0315 0.0072 0.0001
0.0001 0.0268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36905.27526241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -111.32098347
PAW double counting = 14994842.10383136-14993169.40912232
entropy T*S EENTRO = -0.01747507
eigenvalues EBANDS = -206375.83388633
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202571.33037553 eV
energy without entropy = -202571.31290046 energy(sigma->0) = -202571.32455051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 1782
total energy-change (2. order) :-0.1043535E+08 (-0.1676477E+05)
number of electron 519.1216434 magnetization
augmentation part -43.0082340 magnetization
Broyden mixing:
rms(total) = 0.13452E+03 rms(broyden)= 0.13452E+03
rms(prec ) = 0.13655E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4689
2.4880 1.5100 1.5100 1.3495 0.5639 0.8360 0.8360 0.7157 0.7157 0.6108
0.6108 0.6740 0.6139 0.6139 0.5984 0.4486 0.4486 0.3547 0.3547 0.3993
0.3993 0.4056 0.3969 0.3969 0.3293 0.3293 0.2488 0.2488 0.1575 0.1575
0.1512 0.1512 0.1470 0.0623 0.0900 0.0900 0.0279 0.0415 0.0415 0.0069
0.0001 0.0001 0.0292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36832.85865194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -139.16731251
PAW double counting = 15314097.47825290-15312453.50006803
entropy T*S EENTRO = -0.00538979
eigenvalues EBANDS = -10641739.22425803
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10637918.85490470 eV
energy without entropy =-10637918.84951491 energy(sigma->0) =-10637918.85310810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) : 0.7935489E+07 (-0.6036425E+06)
number of electron 485.8921797 magnetization
augmentation part -41.1245332 magnetization
Broyden mixing:
rms(total) = 0.13752E+03 rms(broyden)= 0.13752E+03
rms(prec ) = 0.13959E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4765
2.4908 1.5505 1.5505 1.3359 0.7542 0.7542 0.8357 0.8357 0.7205 0.7205
0.3343 0.6797 0.6399 0.6399 0.5912 0.3476 0.3476 0.3969 0.3969 0.4462
0.4462 0.4012 0.4012 0.4070 0.3816 0.3816 0.2417 0.2417 0.2799 0.2799
0.2499 0.1598 0.1598 0.0621 0.1503 0.1086 0.0604 0.0604 0.0294 0.0608
0.0069 0.0001 0.0001 0.0267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -37356.26899734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -57.91955470
PAW double counting = 15219023.53013419-15217367.10056109
entropy T*S EENTRO = -0.00728210
eigenvalues EBANDS = -2705820.19602180
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2702429.53976015 eV
energy without entropy = -2702429.53247805 energy(sigma->0) = -2702429.53733279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 1917
total energy-change (2. order) :-0.2450864E+08 (-0.5110218E+07)
number of electron 461.4403715 magnetization
augmentation part -38.0455398 magnetization
Broyden mixing:
rms(total) = 0.48104E+03 rms(broyden)= 0.48103E+03
rms(prec ) = 0.48197E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4475
2.2715 1.6168 1.6168 1.3258 0.7821 0.7821 0.3525 0.5648 0.5648 0.6862
0.6862 0.5864 0.5864 0.2366 0.4614 0.4614 0.3692 0.3692 0.4154 0.3584
0.3584 0.3509 0.3509 0.1679 0.1679 0.2406 0.2406 0.1962 0.1962 0.0425
0.0425 0.1320 0.1040 0.0715 0.0715 0.0435 0.0260 0.0046 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -37614.24053280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -97.96368132
PAW double counting = 14765926.72660447-14764228.12638669
entropy T*S EENTRO = 0.01392021
eigenvalues EBANDS = -27214205.09009357
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27211070.25764699 eV
energy without entropy =-27211070.27156720 energy(sigma->0) =-27211070.26228706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 1899
total energy-change (2. order) : 0.2171115E+08 (-0.7093105E+04)
number of electron 494.5378678 magnetization
augmentation part -42.1083574 magnetization
Broyden mixing:
rms(total) = 0.14235E+03 rms(broyden)= 0.14232E+03
rms(prec ) = 0.14443E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4537
2.2846 1.6280 1.6280 1.3181 0.8877 0.8877 0.6927 0.6927 0.7318 0.7318
0.5565 0.5565 0.2339 0.2339 0.4612 0.4480 0.4480 0.4091 0.4091 0.3064
0.3064 0.1635 0.1635 0.3519 0.3016 0.3016 0.2967 0.2173 0.2173 0.2136
0.0372 0.0372 0.1381 0.1024 0.0649 0.0649 0.0486 0.0258 0.0023 0.0002
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36617.20626152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -200.33911671
PAW double counting = 16936532.30872904-16934870.08035480
entropy T*S EENTRO = -0.00285880
eigenvalues EBANDS = -5503911.08340637
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5499917.98074645 eV
energy without entropy = -5499917.97788765 energy(sigma->0) = -5499917.97979352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 1998
total energy-change (2. order) :-0.3865714E+06 (-0.1857927E+06)
number of electron 517.9930947 magnetization
augmentation part -41.4224321 magnetization
Broyden mixing:
rms(total) = 0.16298E+03 rms(broyden)= 0.16298E+03
rms(prec ) = 0.16488E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4502
2.2776 1.6328 1.6328 1.3249 0.9164 0.9164 0.6988 0.6988 0.7550 0.7550
0.5507 0.5507 0.2105 0.2105 0.4591 0.4591 0.4624 0.4167 0.4167 0.2653
0.2653 0.2021 0.2021 0.3209 0.3209 0.3381 0.3010 0.2054 0.2054 0.2093
0.2093 0.0406 0.0406 0.1493 0.1016 0.0570 0.0570 0.0416 0.0259 0.0041
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36544.65432171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -161.59118602
PAW double counting = 17150761.78746624-17149100.60132370
entropy T*S EENTRO = 0.02970944
eigenvalues EBANDS = -5890592.78123023
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5886489.38836328 eV
energy without entropy = -5886489.41807272 energy(sigma->0) = -5886489.39826643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 2115
total energy-change (2. order) :-0.1200072E+07 (-0.1013095E+06)
number of electron 482.5065492 magnetization
augmentation part -45.6453211 magnetization
Broyden mixing:
rms(total) = 0.14229E+03 rms(broyden)= 0.14229E+03
rms(prec ) = 0.14532E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4509
2.2700 1.6086 1.6086 1.2865 0.9878 0.9878 0.7318 0.7318 0.7759 0.7759
0.5545 0.5545 0.2018 0.2018 0.5086 0.4273 0.4273 0.4426 0.4426 0.3147
0.3147 0.3704 0.3267 0.3267 0.1816 0.1816 0.3153 0.2355 0.2355 0.1907
0.1907 0.1738 0.0355 0.0355 0.1230 0.1023 0.0687 0.0687 0.0407 0.0259
0.0028 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36571.09707134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -119.40906175
PAW double counting = 17251496.97341896-17249830.42337304
entropy T*S EENTRO = 0.00695858
eigenvalues EBANDS = -7090685.68470025
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7086561.21130615 eV
energy without entropy = -7086561.21826473 energy(sigma->0) = -7086561.21362567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 2421
total energy-change (2. order) : 0.1443142E+06 (-0.2136326E+06)
number of electron 439.8703819 magnetization
augmentation part -29.1418574 magnetization
Broyden mixing:
rms(total) = 0.15934E+03 rms(broyden)= 0.15933E+03
rms(prec ) = 0.16440E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4443
2.2615 1.6333 1.6333 1.2675 0.9427 0.9427 0.7200 0.7200 0.8014 0.8014
0.5187 0.5187 0.2450 0.2450 0.3853 0.3853 0.4950 0.4950 0.4072 0.4072
0.4346 0.4346 0.3227 0.3227 0.3131 0.1591 0.1591 0.2349 0.2349 0.1809
0.1809 0.0400 0.0400 0.1732 0.0715 0.0715 0.1183 0.0992 0.0508 0.0508
0.0253 0.0038 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36683.55737322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -159.95578391
PAW double counting = 17044735.51998857-17043055.16026261
entropy T*S EENTRO = -0.06389143
eigenvalues EBANDS = -6946232.24298799
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6942247.03778787 eV
energy without entropy = -6942246.97389644 energy(sigma->0) = -6942247.01649073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 1755
total energy-change (2. order) : 0.6768410E+07 (-0.5117545E+04)
number of electron 454.1283822 magnetization
augmentation part -38.1179260 magnetization
Broyden mixing:
rms(total) = 0.15996E+03 rms(broyden)= 0.15995E+03
rms(prec ) = 0.16492E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4004
1.6745 1.6084 1.6084 0.9242 0.9242 0.6312 0.6312 0.5325 0.5325 0.6286
0.6286 0.2943 0.4867 0.4867 0.4938 0.3709 0.3709 0.3196 0.3196 0.3305
0.3305 0.1573 0.1573 0.0891 0.2454 0.2454 0.0549 0.1629 0.1629 0.1456
0.0897 0.0897 0.1109 0.0591 0.0591 0.0463 0.0088 0.0017 0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36631.80504116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -224.04204838
PAW double counting = 16967282.49009161-16965606.45038322
entropy T*S EENTRO = 0.01859632
eigenvalues EBANDS = -177805.89913669
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173837.26539881 eV
energy without entropy = -173837.28399513 energy(sigma->0) = -173837.27159758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 2070
total energy-change (2. order) :-0.1796257E+08 (-0.4218320E+04)
number of electron 388.9384133 magnetization
augmentation part -27.9905220 magnetization
Broyden mixing:
rms(total) = 0.15911E+03 rms(broyden)= 0.15910E+03
rms(prec ) = 0.16392E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4048
1.7297 1.5980 1.5980 0.9815 0.9815 0.6851 0.6851 0.6285 0.6285 0.6254
0.5285 0.5285 0.2945 0.4218 0.4218 0.3849 0.3849 0.3459 0.3459 0.3020
0.3020 0.2900 0.1820 0.1820 0.2451 0.1292 0.1292 0.0704 0.0704 0.1734
0.1423 0.1423 0.1321 0.0683 0.0683 0.1012 0.0519 0.0155 0.0016 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36404.27101299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -208.99550055
PAW double counting = 16655970.51160935-16654300.24733729
entropy T*S EENTRO = 0.01999998
eigenvalues EBANDS = -18140613.29285015
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18136407.85256894 eV
energy without entropy =-18136407.87256892 energy(sigma->0) =-18136407.85923560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 2205
total energy-change (2. order) :-0.9791584E+06 (-0.3410223E+06)
number of electron 438.7694756 magnetization
augmentation part -43.5199142 magnetization
Broyden mixing:
rms(total) = 0.15844E+03 rms(broyden)= 0.15843E+03
rms(prec ) = 0.16253E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3995
1.7296 1.6031 1.6031 0.9577 0.9577 0.7129 0.7129 0.6337 0.6337 0.5240
0.5240 0.6272 0.2759 0.3886 0.3886 0.3967 0.3967 0.2248 0.2248 0.3602
0.3602 0.3000 0.3000 0.2693 0.2693 0.1423 0.1423 0.0719 0.0719 0.1786
0.1546 0.1546 0.1154 0.1154 0.1079 0.0213 0.0406 0.0406 0.0444 0.0020
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35939.54218111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -321.99376644
PAW double counting = 15997162.25108150-15995441.87356449
entropy T*S EENTRO = 0.03087460
eigenvalues EBANDS = -19120173.50001336
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19115566.20504661 eV
energy without entropy =-19115566.23592120 energy(sigma->0) =-19115566.21533814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 2214
total energy-change (2. order) : 0.1890851E+08 (-0.2020144E+05)
number of electron 454.8671681 magnetization
augmentation part -55.8360818 magnetization
Broyden mixing:
rms(total) = 0.14885E+03 rms(broyden)= 0.14884E+03
rms(prec ) = 0.15360E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3943
1.7313 1.5959 1.5959 0.9506 0.9506 0.7375 0.7375 0.6412 0.6412 0.6452
0.5148 0.5148 0.2743 0.3834 0.3834 0.4069 0.4069 0.2516 0.2516 0.3635
0.3635 0.1107 0.2810 0.2810 0.2170 0.2170 0.1246 0.1246 0.2125 0.1810
0.1810 0.0532 0.0802 0.0802 0.1135 0.1135 0.1090 0.0703 0.0515 0.0067
0.0024 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35974.99830633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.71783705
PAW double counting = 15905296.35663376-15903518.38619594
entropy T*S EENTRO = -0.01938328
eigenvalues EBANDS = -211754.19131506
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207053.53388119 eV
energy without entropy = -207053.51449792 energy(sigma->0) = -207053.52742010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 2133
total energy-change (2. order) :-0.2652646E+08 (-0.4784685E+04)
number of electron 375.0265055 magnetization
augmentation part -46.5663440 magnetization
Broyden mixing:
rms(total) = 0.15038E+03 rms(broyden)= 0.15037E+03
rms(prec ) = 0.15432E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3897
1.6909 1.5882 1.5882 0.9665 0.9665 0.7474 0.7474 0.6440 0.6440 0.4968
0.4968 0.6164 0.2897 0.4603 0.4603 0.3730 0.3730 0.2450 0.2450 0.3594
0.3594 0.1073 0.1073 0.0725 0.0725 0.1658 0.1658 0.2803 0.2356 0.2356
0.2586 0.1859 0.1646 0.1646 0.1282 0.1282 0.1327 0.0574 0.0574 0.0539
0.0144 0.0015 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -36062.74132836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -220.44836518
PAW double counting = 15878631.87010238-15876941.81253872
entropy T*S EENTRO = -0.00231961
eigenvalues EBANDS = -26738071.10423996
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26733515.81616674 eV
energy without entropy =-26733515.81384714 energy(sigma->0) =-26733515.81539354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 2124
total energy-change (2. order) : 0.2647347E+08 (-0.5284696E+04)
number of electron 451.6857923 magnetization
augmentation part -62.1080141 magnetization
Broyden mixing:
rms(total) = 0.14705E+03 rms(broyden)= 0.14704E+03
rms(prec ) = 0.15206E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3473
1.9019 1.0597 1.0597 0.9530 0.8172 0.8172 0.5340 0.5340 0.5172 0.5172
0.3167 0.4191 0.4191 0.4063 0.3220 0.3220 0.2706 0.2706 0.2042 0.2042
0.2298 0.2298 0.2106 0.2106 0.2164 0.1347 0.1347 0.0998 0.0998 0.0959
0.0959 0.0597 0.0597 0.0632 0.0318 0.0259 0.0259 0.0026 0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35914.39700121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -347.90588418
PAW double counting = 15937119.11879793-15935395.94084916
entropy T*S EENTRO = 0.04847025
eigenvalues EBANDS = -264657.40587458
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -260048.05981823 eV
energy without entropy = -260048.10828849 energy(sigma->0) = -260048.07597498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 2340
total energy-change (2. order) :-0.4925436E+08 (-0.1950286E+07)
number of electron 429.5190369 magnetization
augmentation part -51.1419686 magnetization
Broyden mixing:
rms(total) = 0.16863E+03 rms(broyden)= 0.16863E+03
rms(prec ) = 0.17231E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3434
1.9147 1.0469 1.0469 0.9838 0.8135 0.8135 0.5163 0.5163 0.5270 0.5270
0.3093 0.4376 0.4376 0.4056 0.3365 0.3365 0.3104 0.3104 0.2392 0.2392
0.2035 0.2035 0.2025 0.2025 0.1407 0.1407 0.2084 0.1243 0.0974 0.0974
0.0967 0.0522 0.0522 0.0629 0.0373 0.0373 0.0244 0.0244 0.0023 0.0000
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35700.89119626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -223.70695776
PAW double counting = 18207079.17595135-18205421.36141609
entropy T*S EENTRO = 0.03638615
eigenvalues EBANDS = -49519288.29438399
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49514406.61909389 eV
energy without entropy =-49514406.65548004 energy(sigma->0) =-49514406.63122261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.1495230E+08 (-0.6394120E+04)
number of electron 388.4966971 magnetization
augmentation part -45.2582510 magnetization
Broyden mixing:
rms(total) = 0.16806E+03 rms(broyden)= 0.16805E+03
rms(prec ) = 0.17077E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3410
1.9282 1.0644 1.0644 0.8410 0.8410 0.9600 0.5578 0.5578 0.5193 0.5193
0.2313 0.3977 0.3977 0.3629 0.3629 0.3790 0.2197 0.2197 0.3116 0.3116
0.2437 0.2437 0.1485 0.1485 0.2256 0.2084 0.2084 0.1086 0.1086 0.1166
0.1166 0.0587 0.0587 0.0837 0.0837 0.0260 0.0260 0.0285 0.0285 0.0023
0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35681.63119255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.20134803
PAW double counting = 18350899.12482783-18349251.55835808
entropy T*S EENTRO = 0.06397975
eigenvalues EBANDS = -34566964.35651281
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34562111.13608118 eV
energy without entropy =-34562111.20006093 energy(sigma->0) =-34562111.15740777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 128) ---------------------------------------
eigenvalue-minimisations : 2322
total energy-change (2. order) :-0.2221394E+07 (-0.1354718E+06)
number of electron 494.9936578 magnetization
augmentation part -51.0446460 magnetization
Broyden mixing:
rms(total) = 0.16335E+03 rms(broyden)= 0.16332E+03
rms(prec ) = 0.16615E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3338
1.9259 1.0566 1.0566 0.9589 0.8320 0.8320 0.5541 0.5541 0.5258 0.5258
0.2335 0.3931 0.3931 0.3602 0.3602 0.3784 0.3108 0.3108 0.2113 0.2113
0.2376 0.2376 0.2136 0.2136 0.2203 0.1495 0.1495 0.1419 0.1419 0.0790
0.0790 0.0885 0.0885 0.0869 0.0734 0.0446 0.0446 0.0355 0.0210 0.0210
0.0023 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35304.52639936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -337.96803555
PAW double counting = 18271575.16118959-18269908.39201601
entropy T*S EENTRO = 0.01661811
eigenvalues EBANDS = -36788678.17607560
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36783505.46219611 eV
energy without entropy =-36783505.47881422 energy(sigma->0) =-36783505.46773548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 129) ---------------------------------------
eigenvalue-minimisations : 2250
total energy-change (2. order) : 0.3663964E+08 (-0.5188332E+04)
number of electron 525.9341451 magnetization
augmentation part -57.5761694 magnetization
Broyden mixing:
rms(total) = 0.15409E+03 rms(broyden)= 0.15407E+03
rms(prec ) = 0.15701E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3309
1.9303 1.0558 1.0558 0.8566 0.8566 0.9458 0.5742 0.5742 0.5246 0.5246
0.2331 0.3948 0.3948 0.3862 0.3557 0.3557 0.2195 0.2195 0.3097 0.3097
0.2558 0.2558 0.1473 0.1473 0.2214 0.1947 0.1947 0.1404 0.1404 0.0903
0.0903 0.0398 0.0508 0.0508 0.1192 0.0841 0.0841 0.0603 0.0603 0.0256
0.0256 0.0029 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35308.03832622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -161.37290471
PAW double counting = 18289307.40189607-18287644.58676372
entropy T*S EENTRO = -0.00996138
eigenvalues EBANDS = -149210.32779083
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143868.51132809 eV
energy without entropy = -143868.50136671 energy(sigma->0) = -143868.50800763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 130) ---------------------------------------
eigenvalue-minimisations : 1962
total energy-change (2. order) :-0.9206139E+07 (-0.2219661E+05)
number of electron 489.4808021 magnetization
augmentation part -53.2205585 magnetization
Broyden mixing:
rms(total) = 0.15562E+03 rms(broyden)= 0.15561E+03
rms(prec ) = 0.15821E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3052
1.2808 1.2014 0.8198 0.8198 0.6541 0.6541 0.6209 0.6209 0.4868 0.4868
0.3589 0.3589 0.2969 0.2969 0.2874 0.2874 0.2276 0.2276 0.1721 0.1721
0.1914 0.1914 0.1124 0.1124 0.1939 0.1939 0.1305 0.1108 0.1108 0.0619
0.0619 0.0999 0.0999 0.0437 0.0437 0.0654 0.0513 0.0024 0.0002 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35392.64540990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -107.89053479
PAW double counting = 18217819.69760379-18216140.60319462
entropy T*S EENTRO = -0.00960114
eigenvalues EBANDS = -9355334.24485757
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9350007.27347152 eV
energy without entropy = -9350007.26387038 energy(sigma->0) = -9350007.27027114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 131) ---------------------------------------
eigenvalue-minimisations : 1746
total energy-change (2. order) :-0.5778076E+08 (-0.2242470E+07)
number of electron 484.6949933 magnetization
augmentation part -45.0195785 magnetization
Broyden mixing:
rms(total) = 0.16163E+03 rms(broyden)= 0.16162E+03
rms(prec ) = 0.16551E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3102
1.2986 1.2986 0.8189 0.8189 0.6566 0.6566 0.6262 0.6262 0.4756 0.4756
0.3464 0.3464 0.3888 0.3888 0.2545 0.2545 0.2941 0.2941 0.2013 0.2013
0.2104 0.2104 0.2007 0.2007 0.1072 0.1072 0.1372 0.1372 0.0926 0.0926
0.0967 0.0967 0.0588 0.0588 0.0361 0.0361 0.0566 0.0566 0.0030 0.0002
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35318.77963086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -191.92457292
PAW double counting = 17035353.99072698-17033679.37580015
entropy T*S EENTRO = 0.00085246
eigenvalues EBANDS = -67136076.92443965
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67130764.59034143 eV
energy without entropy =-67130764.59119390 energy(sigma->0) =-67130764.59062558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 132) ---------------------------------------
eigenvalue-minimisations : 1719
total energy-change (2. order) :-0.4109205E+08 (-0.6716776E+04)
number of electron 482.1474895 magnetization
augmentation part -42.2056212 magnetization
Broyden mixing:
rms(total) = 0.16686E+03 rms(broyden)= 0.16686E+03
rms(prec ) = 0.17142E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3117
1.3004 1.3004 0.8257 0.8257 0.6458 0.6458 0.6077 0.6077 0.4821 0.4821
0.3643 0.3643 0.4190 0.4190 0.2651 0.2651 0.2753 0.2753 0.2925 0.2925
0.2074 0.2074 0.1170 0.1170 0.2010 0.2010 0.1515 0.1515 0.0477 0.0477
0.0657 0.0657 0.1036 0.1036 0.0833 0.0833 0.0868 0.0030 0.0002 0.0003
0.0447 0.0447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35301.71143340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -206.04925032
PAW double counting = 16624241.54084619-16622571.12985867
entropy T*S EENTRO = -0.00751687
eigenvalues EBANDS = ******************
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 133) ---------------------------------------
eigenvalue-minimisations : 2313
total energy-change (2. order) : 0.1032610E+09 (-0.2257213E+07)
number of electron 528.2443231 magnetization
augmentation part -45.0438325 magnetization
Broyden mixing:
rms(total) = 0.15363E+03 rms(broyden)= 0.15362E+03
rms(prec ) = 0.15694E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3220
1.3357 1.3357 0.8213 0.8213 0.6976 0.6714 0.6714 0.6173 0.6173 0.4746
0.4746 0.4449 0.4449 0.2898 0.2898 0.2718 0.2718 0.3195 0.3195 0.1090
0.1090 0.1964 0.1964 0.2455 0.2455 0.1794 0.1794 0.1992 0.1992 0.0639
0.0639 0.1027 0.1027 0.0705 0.0705 0.0964 0.0688 0.0688 0.0027 0.0002
0.0003 0.0430 0.0430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35186.41244933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -216.02097575
PAW double counting = 16085545.18482715-16083876.71516884
entropy T*S EENTRO = 0.03080945
eigenvalues EBANDS = -4967258.06745525
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4961843.57788987 eV
energy without entropy = -4961843.60869932 energy(sigma->0) = -4961843.58815969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 134) ---------------------------------------
eigenvalue-minimisations : 2358
total energy-change (2. order) :-0.1125649E+12 (-0.4260042E+11)
number of electron 540.5887415 magnetization
augmentation part -4.1385339 magnetization
Broyden mixing:
rms(total) = 0.21112E+03 rms(broyden)= 0.21109E+03
rms(prec ) = 0.21733E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3163
1.3363 1.3363 0.8308 0.8308 0.6997 0.6706 0.6706 0.6158 0.6158 0.4765
0.4765 0.4464 0.4464 0.2804 0.2804 0.2806 0.2806 0.3280 0.3280 0.1991
0.1991 0.1091 0.1091 0.2445 0.2445 0.2038 0.2038 0.1694 0.1694 0.0667
0.0667 0.1037 0.1037 0.0620 0.0620 0.0965 0.0717 0.0717 0.0736 0.0527
0.0004 0.0004 0.0027 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35172.42079767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -140.02073934
PAW double counting = 15312132.21837302-15310489.88568291
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 135) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1125695E+12 (-0.1652581E+05)
number of electron 556.3825151 magnetization
augmentation part -41.6906586 magnetization
Broyden mixing:
rms(total) = 0.19177E+03 rms(broyden)= 0.19175E+03
rms(prec ) = 0.19720E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3033
1.5075 0.9369 0.8158 0.8158 0.7048 0.6104 0.6104 0.4737 0.4737 0.4136
0.4136 0.4157 0.4157 0.3576 0.3576 0.2589 0.2589 0.2524 0.2148 0.2148
0.2165 0.1596 0.1596 0.1343 0.1343 0.1190 0.1154 0.1154 0.0770 0.1008
0.0645 0.0645 0.0275 0.0275 0.0357 0.0237 0.0237 0.0090 0.0003 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35151.70105671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -111.23781798
PAW double counting = 15307035.54011585-15305367.06865025
entropy T*S EENTRO = 0.00633273
eigenvalues EBANDS = -281915.35867069
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -276361.39722435 eV
energy without entropy = -276361.40355708 energy(sigma->0) = -276361.39933526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 136) ---------------------------------------
eigenvalue-minimisations : 2349
total energy-change (2. order) :-0.1885184E+10 (-0.1862865E+10)
number of electron 500.9166395 magnetization
augmentation part -10.5220691 magnetization
Broyden mixing:
rms(total) = 0.71062E+03 rms(broyden)= 0.71003E+03
rms(prec ) = 0.71255E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2964
1.5008 0.9528 0.8189 0.8189 0.6995 0.6091 0.6091 0.4154 0.4154 0.4716
0.4716 0.4178 0.4178 0.3580 0.3580 0.2636 0.2636 0.2152 0.2152 0.2487
0.1190 0.2188 0.1282 0.1282 0.1591 0.1591 0.0883 0.1218 0.1218 0.0960
0.0562 0.0562 0.0442 0.0268 0.0268 0.0260 0.0260 0.0080 0.0005 0.0005
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 303.79620123
Ewald energy TEWEN = 15017.80182010
-Hartree energ DENC = -35278.70837317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -68.43877065
PAW double counting = 15131442.66638212-15129786.89322135
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 23826.82450138
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 137) ---------------------------------------
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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 : 4676 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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