vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.04.22 14:22:15
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
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 0.99
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Cl 06Sep2000
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
POTCAR: PAW_PBE Cl 06Sep2000
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
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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-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!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 5 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (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 0.819 0.051 0.290- 45 1.77 82 1.78 51 1.87 72 1.88 79 1.92 58 1.97
2 0.821 0.048 0.229- 84 1.75 43 1.76 58 1.86 79 1.90 50 1.91 73 1.92
3 0.068 0.297 0.283- 56 1.67 60 1.71 61 1.75 46 1.75 49 1.76
4 0.059 0.299 0.224- 47 1.75 48 1.77 57 1.78 54 1.85 61 1.93 60 2.15
5 0.812 0.298 0.209- 57 1.66 44 1.66 74 1.66 43 1.67 10 2.60
6 0.863 0.302 0.314- 75 1.52 56 1.67 42 1.75 45 1.78
7 0.070 0.047 0.208- 53 1.66 50 1.66 87 1.68 48 1.69 9 2.51
8 0.071 0.049 0.308- 51 1.64 52 1.65 89 1.70 46 1.71 9 2.52
9 0.070 0.046 0.258- 46 1.76 87 1.78 58 1.79 89 1.79 59 1.79 48 1.86 7 2.51 8 2.52
10 0.816 0.297 0.261- 80 1.72 42 1.76 45 1.81 61 1.82 44 1.85 43 1.87 5 2.60
11 0.319 0.049 0.289- 65 1.76 102 1.77 52 1.84 71 1.88 59 1.94 78 1.94
12 0.320 0.047 0.229- 104 1.76 63 1.78 59 1.86 78 1.88 70 1.91 53 1.91
13 0.557 0.298 0.282- 81 1.70 80 1.70 76 1.71 69 1.76 66 1.76
14 0.560 0.297 0.223- 68 1.74 67 1.75 77 1.76 74 1.79 81 2.00
15 0.312 0.298 0.208- 54 1.64 63 1.67 77 1.68 64 1.68 20 2.59
16 0.349 0.296 0.312- 55 1.58 76 1.64 65 1.74 62 1.75 20 2.63
17 0.571 0.046 0.208- 73 1.65 70 1.66 107 1.68 68 1.70 19 2.53
18 0.569 0.050 0.309- 72 1.64 71 1.66 109 1.69 66 1.70 19 2.50
19 0.570 0.047 0.259- 66 1.76 107 1.77 79 1.78 78 1.79 109 1.80 68 1.89 18 2.50 17 2.53
20 0.315 0.296 0.260- 60 1.71 65 1.76 81 1.77 62 1.78 63 1.83 64 1.89 15 2.59 16 2.63
21 0.825 0.545 0.289- 42 1.77 85 1.78 91 1.86 112 1.88 98 1.91 119 1.92
22 0.816 0.547 0.229- 90 1.74 83 1.77 44 1.77 119 1.86 98 1.89 113 1.94
23 0.069 0.797 0.288- 86 1.77 89 1.77 96 1.85 101 1.89 95 1.90 100 1.92
24 0.071 0.795 0.228- 88 1.76 87 1.78 94 1.89 100 1.89 97 1.89 101 1.91
25 0.819 0.797 0.209- 97 1.66 114 1.66 83 1.68 84 1.68 30 2.52
26 0.822 0.798 0.310- 96 1.66 115 1.67 82 1.71 85 1.71 30 2.53
27 0.049 0.549 0.204- 93 1.59 90 1.63 88 1.73 47 1.75 29 2.60
28 0.072 0.545 0.307- 91 1.63 92 1.64 86 1.68 49 1.70 29 2.55
29 0.072 0.547 0.256- 88 1.76 49 1.78 98 1.80 47 1.81 99 1.81 86 1.83 28 2.55 27 2.60
30 0.821 0.798 0.259- 101 1.78 85 1.79 120 1.79 83 1.80 82 1.80 84 1.81 25 2.52 26 2.53
31 0.316 0.544 0.290- 62 1.77 105 1.79 92 1.79 111 1.79 99 1.95 118 1.99
32 0.336 0.547 0.233- 118 1.70 103 1.73 64 1.74 99 1.82 110 1.82
33 0.572 0.797 0.290- 106 1.77 109 1.77 115 1.85 116 1.88 120 1.90 121 1.95
34 0.571 0.797 0.230- 107 1.77 108 1.78 121 1.87 114 1.88 120 1.88 117 1.90
35 0.321 0.796 0.208- 94 1.65 117 1.66 104 1.68 103 1.70 40 2.53
36 0.319 0.797 0.309- 95 1.65 116 1.66 102 1.69 105 1.70 40 2.50
37 0.568 0.548 0.209- 113 1.63 108 1.68 110 1.68 67 1.68 39 2.57
38 0.568 0.543 0.311- 111 1.71 106 1.72 69 1.72 112 1.72 39 2.54
39 0.575 0.549 0.261- 119 1.74 69 1.76 106 1.78 108 1.79 118 1.79 67 1.95 38 2.54 37 2.57
40 0.320 0.798 0.259- 100 1.78 102 1.79 121 1.79 104 1.80 105 1.80 103 1.83 36 2.50 35 2.53
41 0.752 0.545 0.380- 177 1.96 179 1.98
42 0.828 0.395 0.287- 6 1.75 10 1.76 21 1.77
43 0.813 0.196 0.232- 5 1.67 2 1.76 10 1.87
44 0.811 0.398 0.233- 5 1.66 22 1.77 10 1.85
45 0.824 0.201 0.289- 1 1.77 6 1.78 10 1.81
46 0.074 0.149 0.284- 8 1.71 3 1.75 9 1.76
47 0.070 0.446 0.229- 27 1.75 4 1.75 29 1.81
48 0.070 0.152 0.230- 7 1.69 4 1.77 9 1.86
49 0.075 0.446 0.283- 28 1.70 3 1.76 29 1.78
50 0.931 0.048 0.201- 7 1.66 2 1.91
51 0.935 0.051 0.316- 8 1.64 1 1.87
52 0.208 0.048 0.315- 8 1.65 11 1.84
53 0.208 0.046 0.201- 7 1.66 12 1.91
54 0.177 0.297 0.200- 15 1.64 4 1.85
55 0.245 0.296 0.331- 16 1.58
56 0.005 0.299 0.312- 3 1.67 6 1.67
57 0.948 0.298 0.200- 5 1.66 4 1.78
58 0.919 0.051 0.258- 9 1.79 2 1.86 1 1.97
59 0.222 0.048 0.258- 9 1.79 12 1.86 11 1.94
60 0.171 0.298 0.258- 20 1.71 3 1.71 4 2.15
61 0.969 0.298 0.257- 3 1.75 10 1.82 4 1.93
62 0.322 0.395 0.286- 16 1.75 31 1.77 20 1.78
63 0.317 0.197 0.231- 15 1.67 12 1.78 20 1.83
64 0.316 0.401 0.231- 15 1.68 32 1.74 20 1.89
65 0.323 0.198 0.286- 16 1.74 11 1.76 20 1.76
66 0.569 0.150 0.284- 18 1.70 19 1.76 13 1.76
67 0.570 0.440 0.231- 37 1.68 14 1.75 39 1.95
68 0.570 0.153 0.231- 17 1.70 14 1.74 19 1.89
69 0.572 0.445 0.286- 38 1.72 39 1.76 13 1.76
70 0.433 0.046 0.202- 17 1.66 12 1.91
71 0.432 0.051 0.316- 18 1.66 11 1.88
72 0.705 0.052 0.316- 18 1.64 1 1.88
73 0.708 0.046 0.202- 17 1.65 2 1.92
74 0.676 0.297 0.200- 5 1.66 14 1.79
75 0.794 0.317 0.339- 6 1.52
76 0.488 0.296 0.312- 16 1.64 13 1.71
77 0.449 0.299 0.199- 15 1.68 14 1.76
78 0.419 0.049 0.258- 19 1.79 12 1.88 11 1.94
79 0.722 0.050 0.259- 19 1.78 2 1.90 1 1.92
80 0.670 0.298 0.261- 13 1.70 10 1.72
81 0.465 0.298 0.256- 13 1.70 20 1.77 14 2.00
82 0.821 0.901 0.286- 26 1.71 1 1.78 30 1.80
83 0.817 0.696 0.233- 25 1.68 22 1.77 30 1.80
84 0.819 0.900 0.232- 25 1.68 2 1.75 30 1.81
85 0.821 0.695 0.286- 26 1.71 21 1.78 30 1.79
86 0.072 0.648 0.284- 28 1.68 23 1.77 29 1.83
87 0.070 0.946 0.231- 7 1.68 9 1.78 24 1.78
88 0.072 0.646 0.230- 27 1.73 29 1.76 24 1.76
89 0.070 0.946 0.285- 8 1.70 23 1.77 9 1.79
90 0.911 0.547 0.203- 27 1.63 22 1.74
91 0.938 0.544 0.315- 28 1.63 21 1.86
92 0.206 0.545 0.315- 28 1.64 31 1.79
93 0.159 0.549 0.186- 27 1.59
94 0.184 0.797 0.202- 35 1.65 24 1.89
95 0.182 0.797 0.315- 36 1.65 23 1.90
96 0.961 0.796 0.315- 26 1.66 23 1.85
97 0.956 0.796 0.202- 25 1.66 24 1.89
98 0.920 0.545 0.258- 29 1.80 22 1.89 21 1.91
99 0.225 0.546 0.258- 29 1.81 32 1.82 31 1.95
100 0.169 0.797 0.258- 40 1.78 24 1.89 23 1.92
101 0.971 0.796 0.258- 30 1.78 23 1.89 24 1.91
102 0.320 0.900 0.285- 36 1.69 11 1.77 40 1.79
103 0.320 0.693 0.232- 35 1.70 32 1.73 40 1.83
104 0.322 0.898 0.232- 35 1.68 12 1.76 40 1.80
105 0.319 0.694 0.285- 36 1.70 31 1.79 40 1.80
106 0.571 0.647 0.288- 38 1.72 33 1.77 39 1.78
107 0.571 0.947 0.232- 17 1.68 34 1.77 19 1.77
108 0.571 0.647 0.233- 37 1.68 34 1.78 39 1.79
109 0.569 0.946 0.286- 18 1.69 33 1.77 19 1.80
110 0.428 0.548 0.203- 37 1.68 32 1.82
111 0.425 0.544 0.316- 38 1.71 31 1.79
112 0.713 0.542 0.316- 38 1.72 21 1.88
113 0.701 0.549 0.201- 37 1.63 22 1.94
114 0.681 0.797 0.203- 25 1.66 34 1.88
115 0.683 0.798 0.316- 26 1.67 33 1.85
116 0.457 0.798 0.316- 36 1.66 33 1.88
117 0.460 0.795 0.202- 35 1.66 34 1.90
118 0.423 0.545 0.260- 32 1.70 39 1.79 31 1.99
119 0.722 0.545 0.259- 39 1.74 22 1.86 21 1.92
120 0.668 0.797 0.260- 30 1.79 34 1.88 33 1.90
121 0.471 0.796 0.259- 40 1.79 34 1.87 33 1.95
122 0.551 0.457 0.360-
123 0.321 0.246 0.831-
124 0.233 0.268 0.810-
125 0.342 0.790 0.813- 160 1.14
126 0.346 0.545 0.794- 161 1.09
127 0.464 0.637 0.798- 161 1.12
128 0.384 0.761 0.765- 162 1.08
129 0.266 0.670 0.760- 162 1.09
130 0.388 0.517 0.745- 163 1.09
131 0.506 0.608 0.750- 163 1.09
132 0.425 0.735 0.717- 164 1.09
133 0.308 0.643 0.712- 164 1.09
134 0.431 0.491 0.697- 165 1.09
135 0.548 0.582 0.702- 165 1.09
136 0.468 0.709 0.668- 166 1.09
137 0.351 0.618 0.663- 166 1.09
138 0.474 0.465 0.649- 167 1.09
139 0.591 0.556 0.654- 167 1.09
140 0.512 0.682 0.620- 168 1.09
141 0.394 0.591 0.615- 168 1.09
142 0.517 0.436 0.601- 169 1.09
143 0.634 0.528 0.605- 169 1.09
144 0.551 0.651 0.571- 170 1.09
145 0.434 0.559 0.567- 170 1.09
146 0.558 0.405 0.553- 171 1.09
147 0.674 0.499 0.556- 171 1.09
148 0.579 0.621 0.523- 172 1.09
149 0.468 0.521 0.519- 172 1.09
150 0.604 0.378 0.505- 173 1.10
151 0.712 0.480 0.507- 173 1.09
152 0.599 0.598 0.475- 174 1.10
153 0.502 0.487 0.471- 174 1.09
154 0.655 0.364 0.456- 175 1.10
155 0.751 0.477 0.459- 175 1.09
156 0.621 0.588 0.428- 176 1.09
157 0.538 0.467 0.423- 176 1.04
158 0.688 0.384 0.394- 177 1.11
159 0.784 0.432 0.421-
160 0.312 0.698 0.813- 125 1.14 161 1.43
161 0.371 0.633 0.794- 126 1.09 127 1.12 160 1.43 162 1.52
162 0.356 0.674 0.765- 128 1.08 129 1.09 163 1.49 161 1.52
163 0.417 0.605 0.745- 130 1.09 131 1.09 164 1.49 162 1.49
164 0.397 0.647 0.717- 133 1.09 132 1.09 165 1.49 163 1.49
165 0.458 0.579 0.696- 134 1.09 135 1.09 166 1.49 164 1.49
166 0.440 0.621 0.669- 136 1.09 137 1.09 167 1.48 165 1.49
167 0.501 0.553 0.648- 138 1.09 139 1.09 166 1.48 168 1.48
168 0.484 0.594 0.620- 140 1.09 141 1.09 169 1.48 167 1.48
169 0.544 0.524 0.600- 142 1.09 143 1.09 168 1.48 170 1.48
170 0.524 0.563 0.572- 144 1.09 145 1.09 169 1.48 171 1.49
171 0.583 0.494 0.552- 147 1.09 146 1.09 172 1.48 170 1.49
172 0.558 0.531 0.524- 149 1.09 148 1.09 171 1.48 173 1.49
173 0.623 0.469 0.503- 151 1.09 150 1.10 174 1.48 172 1.49
174 0.589 0.506 0.476- 153 1.09 152 1.10 173 1.48 175 1.48
175 0.663 0.457 0.455- 155 1.09 154 1.10 176 1.46 174 1.48
176 0.618 0.496 0.429- 157 1.04 156 1.09 177 1.37 175 1.46
177 0.682 0.455 0.409- 158 1.11 176 1.37 41 1.96
178 0.428 0.520 0.380-
179 0.746 0.691 0.399- 41 1.98
180 0.871 0.909 0.375-
LATTYP: Found a simple tetragonal cell.
ALAT = 11.8052891300
C/A-ratio = 4.2353897011
Lattice vectors:
A1 = ( 11.8052891300, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 11.8052891300, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 50.0000000000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 6968.2426
direct lattice vectors reciprocal lattice vectors
11.805289130 0.000000000 0.000000000 0.084707794 0.000000000 0.000000000
0.000000000 11.805289130 0.000000000 0.000000000 0.084707794 0.000000000
0.000000000 0.000000000 50.000000000 0.000000000 0.000000000 0.020000000
length of vectors
11.805289130 11.805289130 50.000000000 0.084707794 0.084707794 0.020000000
position of ions in fractional coordinates (direct lattice)
0.819415290 0.050827460 0.289942740
0.820886510 0.047857950 0.229286550
0.067991840 0.297401490 0.282571660
0.059250180 0.299403640 0.224321410
0.811941200 0.297988690 0.209100160
0.863128760 0.302116670 0.313531270
0.069829150 0.046755110 0.207654150
0.071014920 0.049051240 0.308317410
0.070242480 0.046459430 0.257935990
0.815966760 0.297494190 0.260999180
0.319433470 0.049161590 0.289051420
0.319753120 0.046787240 0.228724050
0.556793780 0.297971310 0.282150510
0.560051870 0.297245550 0.222932740
0.311784100 0.298279880 0.207882820
0.349198720 0.296061970 0.311505550
0.570821020 0.045718840 0.208212930
0.569050470 0.050371390 0.308883410
0.570454210 0.046692140 0.258797710
0.315470600 0.295707870 0.259585880
0.825168510 0.544870930 0.288987320
0.815800250 0.547294670 0.229269690
0.069158170 0.796731440 0.288278080
0.070808590 0.795297730 0.228167500
0.818753510 0.796898370 0.209046980
0.821786230 0.797696510 0.310000120
0.048936120 0.549018860 0.204469310
0.071520110 0.545227180 0.307194260
0.071708360 0.547314630 0.256178030
0.820514830 0.797907320 0.259464840
0.316207080 0.544400060 0.290439830
0.336216700 0.547012350 0.232764890
0.571758590 0.796856570 0.289880670
0.570699510 0.796874150 0.229821800
0.321054230 0.795946900 0.208343530
0.319430050 0.797413530 0.308983720
0.567536240 0.548239710 0.209315530
0.568437550 0.542677060 0.311473750
0.575048870 0.548838590 0.260649620
0.319813390 0.797771580 0.258912330
0.752392360 0.544658490 0.380171170
0.828004680 0.395221630 0.287499900
0.813067490 0.196370960 0.232250520
0.810837840 0.397677960 0.232566260
0.824276860 0.200793980 0.288927300
0.073997500 0.148942180 0.283608020
0.070238590 0.445951760 0.229031760
0.069854110 0.152377700 0.230324180
0.074853260 0.446213470 0.282642320
0.931466570 0.047641270 0.201485360
0.935313330 0.051498450 0.315533720
0.207974610 0.048202240 0.314784520
0.207810850 0.046012900 0.201058700
0.177010040 0.297323610 0.200012730
0.245159600 0.296025040 0.331339800
0.004711860 0.298790010 0.312338710
0.947607470 0.298497830 0.200293560
0.919090080 0.051114150 0.258308060
0.221825520 0.048354400 0.257836980
0.170707450 0.297514610 0.258344870
0.968703030 0.297654470 0.256519570
0.321799900 0.395220030 0.286307790
0.316775010 0.196939980 0.231248970
0.315688510 0.401125130 0.231142120
0.322878780 0.197891380 0.286192310
0.568960970 0.149554470 0.284166700
0.569569180 0.440445510 0.231357410
0.570072610 0.153427070 0.230635550
0.571553940 0.445473120 0.285923670
0.433136730 0.045932050 0.201557990
0.431705810 0.050901210 0.315630060
0.704721690 0.052314990 0.315910880
0.707932010 0.046230200 0.201597120
0.676361380 0.297270350 0.199976760
0.793838810 0.317338340 0.338938230
0.488440500 0.296114480 0.312302960
0.449134200 0.298722930 0.199356700
0.419148920 0.049236790 0.258171220
0.721510140 0.050352270 0.259245650
0.670177680 0.297513580 0.261238180
0.464741940 0.298115570 0.256044510
0.821222370 0.900895750 0.286069320
0.816755070 0.696312500 0.232756350
0.819368230 0.899801660 0.232395970
0.821371700 0.695317550 0.285775850
0.071934550 0.647995360 0.283908650
0.069553940 0.945731020 0.231374770
0.071521330 0.646144100 0.229862570
0.069694860 0.945987720 0.284712310
0.911430550 0.547221100 0.202830320
0.937656140 0.543733150 0.314997380
0.206269460 0.544974440 0.315099420
0.158921240 0.548636150 0.186083670
0.184492670 0.797129230 0.201621630
0.182243000 0.797171600 0.315236170
0.960961620 0.796237380 0.315057430
0.955772340 0.796123770 0.201805380
0.919506850 0.545330530 0.258071570
0.224886600 0.545670750 0.257901550
0.169205020 0.796747140 0.258015070
0.971488430 0.796422150 0.258321630
0.320319360 0.899789890 0.285268120
0.320122030 0.692733010 0.231935250
0.321692620 0.897951960 0.231878500
0.319445020 0.694351860 0.285341720
0.571477020 0.647059660 0.287562730
0.571240330 0.946580200 0.232356310
0.570594870 0.646942690 0.233415580
0.568911130 0.946033990 0.285706970
0.427625230 0.548254500 0.203460900
0.424510410 0.544189080 0.315579910
0.713407390 0.542152130 0.315649430
0.701285010 0.549000660 0.201373560
0.680578330 0.797391070 0.202566590
0.682673960 0.798344150 0.315930760
0.456694810 0.797531880 0.315954050
0.459638910 0.794609020 0.202337630
0.423430770 0.544598000 0.259739990
0.722340210 0.544821070 0.259263190
0.668467880 0.797227310 0.259576410
0.471225040 0.795934500 0.259001640
0.550974720 0.456889180 0.359742490
0.320592900 0.245599130 0.831217350
0.233476740 0.267645700 0.809983490
0.341908500 0.789762810 0.813319730
0.346375670 0.544602960 0.793520160
0.463718150 0.637082880 0.798471800
0.383645710 0.761370170 0.764579300
0.266208970 0.670015450 0.759830200
0.388448070 0.516782380 0.745024670
0.506055490 0.607773940 0.749946870
0.424821960 0.734801940 0.716661350
0.307758480 0.643233740 0.711685480
0.430857030 0.490913750 0.696600150
0.548056440 0.582051590 0.701771300
0.468075050 0.709262920 0.668449760
0.350850850 0.618103830 0.663319810
0.474315030 0.464818110 0.648576920
0.591223590 0.556337820 0.653627010
0.512108520 0.681670820 0.619968910
0.394143260 0.591258330 0.615198650
0.516519630 0.435911000 0.600861400
0.633732960 0.527812820 0.605020990
0.550822620 0.651093000 0.571247030
0.433594600 0.559096630 0.567235790
0.557529130 0.404757630 0.553088580
0.673653070 0.498971000 0.556022090
0.578833430 0.621137140 0.522686060
0.468066190 0.521348110 0.518993700
0.603605620 0.377843810 0.504677920
0.712475590 0.480273300 0.507108430
0.599448680 0.598119890 0.474742980
0.501847360 0.486641020 0.470612550
0.655480780 0.363868480 0.455742570
0.751443150 0.476864160 0.459250650
0.621048040 0.587754000 0.428426910
0.537950290 0.467480380 0.423372240
0.687504530 0.384334610 0.394100970
0.784031420 0.432051540 0.421097900
0.311975690 0.697777150 0.813317820
0.370824920 0.633388720 0.793556120
0.355570260 0.674148470 0.764930130
0.416542360 0.604592840 0.744678020
0.397342400 0.646528420 0.716987460
0.458428420 0.579184200 0.696402090
0.440496580 0.620947710 0.668692440
0.501499240 0.553271990 0.648248790
0.484058450 0.593541950 0.620432940
0.543611810 0.524399780 0.600041170
0.523852090 0.562695220 0.572166940
0.583210840 0.493659540 0.551615740
0.557775360 0.531021680 0.523949200
0.622537200 0.468571780 0.503059470
0.589395910 0.505640520 0.475993180
0.663222260 0.456546330 0.455022400
0.617841940 0.495644930 0.429414050
0.681719580 0.455029380 0.408614370
0.428022490 0.519623800 0.380200750
0.746084650 0.691453770 0.399156870
0.871016510 0.908615720 0.374987120
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.042353897 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.042353897 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.020000000 0.000000000 0.000000000 1.000000000
Length of vectors
0.042353897 0.042353897 0.020000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.042354 0.000000 0.000000 1.000000
0.000000 0.042354 0.000000 1.000000
0.042354 0.042354 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 478
number of dos NEDOS = 301 number of ions NIONS = 180
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 900000
max r-space proj IRMAX = 1473 max aug-charges IRDMAX= 4517
dimension x,y,z NGX = 60 NGY = 60 NGZ = 250
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 500
support grid NGXF= 120 NGYF= 120 NGZF= 500
ions per type = 41 80 38 18 3
NGX,Y,Z is equivalent to a cutoff of 8.45, 8.45, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.90, 16.90, 16.62 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. 19.25 19.25 81.54*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.318E-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 35.45
Ionic Valenz
ZVAL = 4.00 6.00 1.00 4.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.77 0.99
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 775.0000 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 = 0.52E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 38.71 261.24
Fermi-wavevector in a.u.,A,eV,Ry = 0.787289 1.487761 8.433222 0.619824
Thomas-Fermi vector in A = 1.892000
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 90
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 : 6968.24
direct lattice vectors reciprocal lattice vectors
11.805289130 0.000000000 0.000000000 0.084707794 0.000000000 0.000000000
0.000000000 11.805289130 0.000000000 0.000000000 0.084707794 0.000000000
0.000000000 0.000000000 50.000000000 0.000000000 0.000000000 0.020000000
length of vectors
11.805289130 11.805289130 50.000000000 0.084707794 0.084707794 0.020000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.04235390 0.00000000 0.00000000 0.250
0.00000000 0.04235390 0.00000000 0.250
0.04235390 0.04235390 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.81941529 0.05082746 0.28994274
0.82088651 0.04785795 0.22928655
0.06799184 0.29740149 0.28257166
0.05925018 0.29940364 0.22432141
0.81194120 0.29798869 0.20910016
0.86312876 0.30211667 0.31353127
0.06982915 0.04675511 0.20765415
0.07101492 0.04905124 0.30831741
0.07024248 0.04645943 0.25793599
0.81596676 0.29749419 0.26099918
0.31943347 0.04916159 0.28905142
0.31975312 0.04678724 0.22872405
0.55679378 0.29797131 0.28215051
0.56005187 0.29724555 0.22293274
0.31178410 0.29827988 0.20788282
0.34919872 0.29606197 0.31150555
0.57082102 0.04571884 0.20821293
0.56905047 0.05037139 0.30888341
0.57045421 0.04669214 0.25879771
0.31547060 0.29570787 0.25958588
0.82516851 0.54487093 0.28898732
0.81580025 0.54729467 0.22926969
0.06915817 0.79673144 0.28827808
0.07080859 0.79529773 0.22816750
0.81875351 0.79689837 0.20904698
0.82178623 0.79769651 0.31000012
0.04893612 0.54901886 0.20446931
0.07152011 0.54522718 0.30719426
0.07170836 0.54731463 0.25617803
0.82051483 0.79790732 0.25946484
0.31620708 0.54440006 0.29043983
0.33621670 0.54701235 0.23276489
0.57175859 0.79685657 0.28988067
0.57069951 0.79687415 0.22982180
0.32105423 0.79594690 0.20834353
0.31943005 0.79741353 0.30898372
0.56753624 0.54823971 0.20931553
0.56843755 0.54267706 0.31147375
0.57504887 0.54883859 0.26064962
0.31981339 0.79777158 0.25891233
0.75239236 0.54465849 0.38017117
0.82800468 0.39522163 0.28749990
0.81306749 0.19637096 0.23225052
0.81083784 0.39767796 0.23256626
0.82427686 0.20079398 0.28892730
0.07399750 0.14894218 0.28360802
0.07023859 0.44595176 0.22903176
0.06985411 0.15237770 0.23032418
0.07485326 0.44621347 0.28264232
0.93146657 0.04764127 0.20148536
0.93531333 0.05149845 0.31553372
0.20797461 0.04820224 0.31478452
0.20781085 0.04601290 0.20105870
0.17701004 0.29732361 0.20001273
0.24515960 0.29602504 0.33133980
0.00471186 0.29879001 0.31233871
0.94760747 0.29849783 0.20029356
0.91909008 0.05111415 0.25830806
0.22182552 0.04835440 0.25783698
0.17070745 0.29751461 0.25834487
0.96870303 0.29765447 0.25651957
0.32179990 0.39522003 0.28630779
0.31677501 0.19693998 0.23124897
0.31568851 0.40112513 0.23114212
0.32287878 0.19789138 0.28619231
0.56896097 0.14955447 0.28416670
0.56956918 0.44044551 0.23135741
0.57007261 0.15342707 0.23063555
0.57155394 0.44547312 0.28592367
0.43313673 0.04593205 0.20155799
0.43170581 0.05090121 0.31563006
0.70472169 0.05231499 0.31591088
0.70793201 0.04623020 0.20159712
0.67636138 0.29727035 0.19997676
0.79383881 0.31733834 0.33893823
0.48844050 0.29611448 0.31230296
0.44913420 0.29872293 0.19935670
0.41914892 0.04923679 0.25817122
0.72151014 0.05035227 0.25924565
0.67017768 0.29751358 0.26123818
0.46474194 0.29811557 0.25604451
0.82122237 0.90089575 0.28606932
0.81675507 0.69631250 0.23275635
0.81936823 0.89980166 0.23239597
0.82137170 0.69531755 0.28577585
0.07193455 0.64799536 0.28390865
0.06955394 0.94573102 0.23137477
0.07152133 0.64614410 0.22986257
0.06969486 0.94598772 0.28471231
0.91143055 0.54722110 0.20283032
0.93765614 0.54373315 0.31499738
0.20626946 0.54497444 0.31509942
0.15892124 0.54863615 0.18608367
0.18449267 0.79712923 0.20162163
0.18224300 0.79717160 0.31523617
0.96096162 0.79623738 0.31505743
0.95577234 0.79612377 0.20180538
0.91950685 0.54533053 0.25807157
0.22488660 0.54567075 0.25790155
0.16920502 0.79674714 0.25801507
0.97148843 0.79642215 0.25832163
0.32031936 0.89978989 0.28526812
0.32012203 0.69273301 0.23193525
0.32169262 0.89795196 0.23187850
0.31944502 0.69435186 0.28534172
0.57147702 0.64705966 0.28756273
0.57124033 0.94658020 0.23235631
0.57059487 0.64694269 0.23341558
0.56891113 0.94603399 0.28570697
0.42762523 0.54825450 0.20346090
0.42451041 0.54418908 0.31557991
0.71340739 0.54215213 0.31564943
0.70128501 0.54900066 0.20137356
0.68057833 0.79739107 0.20256659
0.68267396 0.79834415 0.31593076
0.45669481 0.79753188 0.31595405
0.45963891 0.79460902 0.20233763
0.42343077 0.54459800 0.25973999
0.72234021 0.54482107 0.25926319
0.66846788 0.79722731 0.25957641
0.47122504 0.79593450 0.25900164
0.55097472 0.45688918 0.35974249
0.32059290 0.24559913 0.83121735
0.23347674 0.26764570 0.80998349
0.34190850 0.78976281 0.81331973
0.34637567 0.54460296 0.79352016
0.46371815 0.63708288 0.79847180
0.38364571 0.76137017 0.76457930
0.26620897 0.67001545 0.75983020
0.38844807 0.51678238 0.74502467
0.50605549 0.60777394 0.74994687
0.42482196 0.73480194 0.71666135
0.30775848 0.64323374 0.71168548
0.43085703 0.49091375 0.69660015
0.54805644 0.58205159 0.70177130
0.46807505 0.70926292 0.66844976
0.35085085 0.61810383 0.66331981
0.47431503 0.46481811 0.64857692
0.59122359 0.55633782 0.65362701
0.51210852 0.68167082 0.61996891
0.39414326 0.59125833 0.61519865
0.51651963 0.43591100 0.60086140
0.63373296 0.52781282 0.60502099
0.55082262 0.65109300 0.57124703
0.43359460 0.55909663 0.56723579
0.55752913 0.40475763 0.55308858
0.67365307 0.49897100 0.55602209
0.57883343 0.62113714 0.52268606
0.46806619 0.52134811 0.51899370
0.60360562 0.37784381 0.50467792
0.71247559 0.48027330 0.50710843
0.59944868 0.59811989 0.47474298
0.50184736 0.48664102 0.47061255
0.65548078 0.36386848 0.45574257
0.75144315 0.47686416 0.45925065
0.62104804 0.58775400 0.42842691
0.53795029 0.46748038 0.42337224
0.68750453 0.38433461 0.39410097
0.78403142 0.43205154 0.42109790
0.31197569 0.69777715 0.81331782
0.37082492 0.63338872 0.79355612
0.35557026 0.67414847 0.76493013
0.41654236 0.60459284 0.74467802
0.39734240 0.64652842 0.71698746
0.45842842 0.57918420 0.69640209
0.44049658 0.62094771 0.66869244
0.50149924 0.55327199 0.64824879
0.48405845 0.59354195 0.62043294
0.54361181 0.52439978 0.60004117
0.52385209 0.56269522 0.57216694
0.58321084 0.49365954 0.55161574
0.55777536 0.53102168 0.52394920
0.62253720 0.46857178 0.50305947
0.58939591 0.50564052 0.47599318
0.66322226 0.45654633 0.45502240
0.61784194 0.49564493 0.42941405
0.68171958 0.45502938 0.40861437
0.42802249 0.51962380 0.38020075
0.74608465 0.69145377 0.39915687
0.87101651 0.90861572 0.37498712
position of ions in cartesian coordinates (Angst):
9.67343442 0.60003286 14.49713700
9.69080259 0.56497694 11.46432750
0.80266333 3.51091058 14.12858300
0.69946551 3.53454654 11.21607050
9.58520062 3.51784264 10.45500800
10.18948457 3.56657464 15.67656350
0.82435331 0.55195759 10.38270750
0.83835166 0.57906407 15.41587050
0.82923279 0.54846700 12.89679950
9.63272352 3.51200493 13.04995900
3.77100447 0.58036678 14.45257100
3.77477803 0.55233690 11.43620250
6.57311156 3.51763747 14.10752550
6.61157425 3.50906966 11.14663700
3.68070145 3.52128023 10.39414100
4.12239185 3.49509716 15.57527750
6.73870718 0.53972412 10.41064650
6.71780533 0.59464882 15.44417050
6.73437688 0.55121421 12.93988550
3.72422165 3.49091690 12.97929400
9.74135284 6.43235887 14.44936600
9.63075782 6.46097182 11.46348450
0.81643219 9.40564501 14.41390400
0.83591588 9.38871965 11.40837500
9.66562191 9.40761567 10.45234900
9.70142405 9.41703794 15.50000600
0.57770505 6.48132638 10.22346550
0.84431558 6.43656450 15.35971300
0.84653792 6.46120745 12.80890150
9.68641480 9.41952661 12.97324200
3.73291600 6.42680011 14.52199150
3.96913535 6.45763895 11.63824450
6.74977547 9.40712220 14.49403350
6.73727272 9.40732974 11.49109000
3.79013801 9.39638329 10.41717650
3.77096410 9.41369728 15.44918600
6.69992940 6.47212829 10.46577650
6.71056963 6.40645960 15.57368750
6.78861817 6.47919824 13.03248100
3.77548954 9.41792416 12.94561650
8.88220935 6.42985095 19.00855850
9.77483465 4.66570561 14.37499500
9.59849680 2.31821596 11.61252600
9.57217514 4.69470330 11.62831300
9.73082666 2.37043099 14.44636500
0.87356188 1.75830550 14.18040100
0.82918686 5.26458946 11.45158800
0.82464797 1.79886281 11.51620900
0.88366438 5.26767903 14.13211600
10.99623217 0.56241897 10.07426800
11.04164429 0.60795409 15.77668600
2.45520040 0.56904138 15.73922600
2.45326717 0.54319559 10.05293500
2.08965470 3.50999118 10.00063650
2.89417996 3.49466119 16.56699000
0.05562487 3.52730246 15.61693550
11.18678017 3.52385319 10.01467800
10.85012413 0.60341732 12.91540300
2.61871440 0.57083767 12.89184900
2.01525080 3.51224599 12.91724350
11.43581935 3.51389708 12.82597850
3.79894086 4.66568672 14.31538950
3.73962058 2.32493341 11.56244850
3.72679414 4.73539814 11.55710600
3.81167735 2.33616496 14.30961550
6.71674875 1.76553376 14.20833500
6.72392885 5.19958659 11.56787050
6.72987199 1.81125092 11.53177750
6.74735952 5.25893898 14.29618350
5.11330433 0.54224113 10.07789950
5.09641191 0.60090350 15.78150300
8.31944331 0.61759358 15.79554400
8.35734206 0.54576088 10.07985600
7.98464165 3.50936243 9.99883800
9.37149667 3.74627086 16.94691150
5.76618133 3.49571705 15.61514800
5.30215909 3.52651056 9.96783500
4.94817419 0.58125454 12.90856100
8.51763581 0.59442311 12.96228250
7.91164128 3.51223383 13.06190900
5.48641297 3.51934050 12.80222550
9.69476752 10.63533480 14.30346600
9.64202975 8.22017039 11.63781750
9.67287886 10.62241876 11.61979850
9.69653040 8.20842471 14.28879250
0.84920816 7.64977258 14.19543250
0.82110437 11.16462813 11.56873850
0.84432998 7.62791792 11.49312850
0.82276797 11.16765855 14.23561550
10.75970116 6.46010330 10.14151600
11.06930184 6.41892705 15.74986900
2.43507061 6.43358083 15.75497100
1.87611119 6.47680838 9.30418350
2.17798931 9.41034103 10.08108150
2.15143131 9.41084122 15.76180850
11.34442977 9.39981249 15.75287150
11.28316882 9.39847129 10.09026900
10.85504422 6.43778458 12.90357850
2.65485133 6.44180097 12.89507750
1.99751418 9.40583035 12.90075350
11.46870180 9.40199375 12.91608150
3.78146266 10.62227981 14.26340600
3.77913312 8.17791347 11.59676250
3.79767439 10.60058251 11.59392500
3.77114082 8.19702447 14.26708600
6.74645145 7.63872637 14.37813650
6.74365726 11.17465295 11.61781550
6.73603742 7.63734551 11.67077900
6.71616038 11.16820478 14.28534850
5.04823948 6.47230289 10.17304500
5.01146813 6.42430943 15.77899550
8.42198051 6.40026265 15.78247150
8.27887231 6.48111152 10.06867800
8.03442396 9.41343213 10.12832950
8.05916348 9.42468352 15.79653800
5.39141428 9.41509443 15.79770250
5.42617023 9.38058923 10.11688150
4.99872267 6.42913685 12.98699950
8.52743503 6.43177026 12.96315950
7.89145660 9.41149890 12.97882050
5.56294784 9.39623690 12.95008200
6.50441587 5.39370887 17.98712450
3.78469188 2.89936874 41.56086750
2.75626042 3.15963487 40.49917450
4.03632870 9.32337832 40.66598650
4.08906493 6.42919540 39.67600800
5.47432684 7.52094760 39.92359000
4.52904853 8.98819499 38.22896500
3.14267386 7.90972611 37.99151000
4.58574178 6.10076541 37.25123350
5.97413138 7.17494709 37.49734350
5.01514607 8.67454935 35.83306750
3.63317784 7.59356028 35.58427400
5.08639181 5.79537876 34.83000750
6.46996473 6.87128731 35.08856500
5.52576130 8.37305384 33.42248800
4.14189573 7.29689443 33.16599050
5.59942607 5.48731218 32.42884600
6.97956542 6.56772882 32.68135050
6.04558914 8.04732112 30.99844550
4.65297514 6.97997554 30.75993250
6.09766357 5.14605539 30.04307000
7.48140082 6.23098295 30.25104950
6.50262029 7.68634112 28.56235150
5.11870962 6.60029737 28.36178950
6.58179258 4.77828085 27.65442900
7.95266926 5.89049692 27.80110450
6.83329600 7.33270353 26.13430300
5.52565670 6.15466518 25.94968500
7.12573886 4.46055542 25.23389600
8.41098034 5.66976517 25.35542150
7.07666499 7.06097824 23.73714900
5.92445318 5.74493794 23.53062750
7.73814013 4.29557261 22.78712850
8.87100365 5.62951928 22.96253250
7.33165168 6.93860591 21.42134550
6.35065871 5.51874105 21.16861200
8.11618975 4.53718119 19.70504850
9.25571760 5.10049335 21.05489500
3.68296322 8.23746100 40.66589100
4.37769540 7.47733697 39.67780600
4.19760973 7.95851760 38.24650650
4.91740299 7.13739328 37.23390100
4.69074192 7.63245493 35.84937300
5.41188004 6.83743694 34.82010450
5.20018949 7.33046725 33.43462200
5.92034353 6.53153581 32.41243950
5.71444996 7.00693433 31.02164700
6.41749459 6.19069102 30.00205850
6.18422538 6.64277976 28.60834700
6.88497259 5.82779360 27.58078700
6.58469939 6.26886447 26.19746000
7.34923164 5.53162534 25.15297350
6.95798913 5.96923253 23.79965900
7.82953054 5.38966143 22.75112000
7.29380274 5.85123170 21.47070250
8.04789675 5.37175339 20.43071850
5.05292925 6.13430920 19.01003750
8.80774501 8.16281167 19.95784350
10.28260174 10.72647128 18.74935600
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 126603
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 126630
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 126630
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 126664
maximum and minimum number of plane-waves per node : 126664 126603
maximum number of plane-waves: 126664
maximum index in each direction:
IXMAX= 19 IYMAX= 19 IZMAX= 81
IXMIN= -19 IYMIN= -19 IZMIN= -81
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 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 336 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 2456415. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 18423. kBytes
fftplans : 124726. kBytes
grid : 324979. kBytes
one-center: 552. kBytes
wavefun : 1957735. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ =163
(NGX =120 NGY =120 NGZ =500)
gives a total of 247923 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 775.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1396
Maximum index for augmentation-charges 2108 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.093
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 4360
total energy-change (2. order) : 0.7428675E+04 (-0.2733402E+05)
number of electron 775.0000000 magnetization
augmentation part 775.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -773127.03789584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2281.58397621
PAW double counting = 34347.35048480 -33780.84744713
entropy T*S EENTRO = 0.04855527
eigenvalues EBANDS = -3075.70618966
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7428.67538325 eV
energy without entropy = 7428.62682798 energy(sigma->0) = 7428.65919816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 5416
total energy-change (2. order) :-0.7207215E+04 (-0.6876518E+04)
number of electron 775.0000000 magnetization
augmentation part 775.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -773127.03789584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2281.58397621
PAW double counting = 34347.35048480 -33780.84744713
entropy T*S EENTRO = -0.02069153
eigenvalues EBANDS = -10282.85161275
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 221.46071336 eV
energy without entropy = 221.48140489 energy(sigma->0) = 221.46761054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) :-0.1500400E+04 (-0.1490368E+04)
number of electron 775.0000000 magnetization
augmentation part 775.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -773127.03789584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2281.58397621
PAW double counting = 34347.35048480 -33780.84744713
entropy T*S EENTRO = -0.05488339
eigenvalues EBANDS = -11783.21707735
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1278.93894310 eV
energy without entropy = -1278.88405971 energy(sigma->0) = -1278.92064863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) :-0.5360695E+02 (-0.5327393E+02)
number of electron 775.0000000 magnetization
augmentation part 775.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -773127.03789584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2281.58397621
PAW double counting = 34347.35048480 -33780.84744713
entropy T*S EENTRO = -0.04944116
eigenvalues EBANDS = -11836.82946785
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1332.54589137 eV
energy without entropy = -1332.49645021 energy(sigma->0) = -1332.52941098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4952
total energy-change (2. order) :-0.1612624E+01 (-0.1607304E+01)
number of electron 774.9999355 magnetization
augmentation part 57.0135251 magnetization
Broyden mixing:
rms(total) = 0.83818E+01 rms(broyden)= 0.83746E+01
rms(prec ) = 0.84664E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -773127.03789584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2281.58397621
PAW double counting = 34347.35048480 -33780.84744713
entropy T*S EENTRO = -0.04929128
eigenvalues EBANDS = -11838.44224148
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1334.15851512 eV
energy without entropy = -1334.10922384 energy(sigma->0) = -1334.14208470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4368
total energy-change (2. order) : 0.1413934E+03 (-0.5405376E+02)
number of electron 774.9999418 magnetization
augmentation part 45.8156393 magnetization
Broyden mixing:
rms(total) = 0.38889E+01 rms(broyden)= 0.38861E+01
rms(prec ) = 0.39036E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1070
1.1070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -774638.69184855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2376.10741227
PAW double counting = 53910.74133323 -53367.75844728
entropy T*S EENTRO = -0.02187826
eigenvalues EBANDS = -10256.42561389
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1192.76514286 eV
energy without entropy = -1192.74326460 energy(sigma->0) = -1192.75785011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4312
total energy-change (2. order) : 0.4336365E+01 (-0.5596387E+01)
number of electron 774.9999423 magnetization
augmentation part 45.1854285 magnetization
Broyden mixing:
rms(total) = 0.19327E+01 rms(broyden)= 0.19320E+01
rms(prec ) = 0.19831E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1788
1.0948 1.2627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -774934.76756985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2389.50566966
PAW double counting = 72384.45061108 -71840.06594817
entropy T*S EENTRO = -0.03698793
eigenvalues EBANDS = -9970.79845232
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1188.42877793 eV
energy without entropy = -1188.39179000 energy(sigma->0) = -1188.41644862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 5544
total energy-change (2. order) :-0.1221067E+02 (-0.2641682E+02)
number of electron 774.9999414 magnetization
augmentation part 45.6062873 magnetization
Broyden mixing:
rms(total) = 0.22979E+01 rms(broyden)= 0.22969E+01
rms(prec ) = 0.24920E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9953
1.4710 1.1336 0.3814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -775897.45948530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2396.05867075
PAW double counting = 81022.89330783 -80478.95864431
entropy T*S EENTRO = 0.02045089
eigenvalues EBANDS = -9026.47765160
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1200.63945214 eV
energy without entropy = -1200.65990303 energy(sigma->0) = -1200.64626910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.1043653E+02 (-0.2131708E+02)
number of electron 774.9999424 magnetization
augmentation part 45.1856820 magnetization
Broyden mixing:
rms(total) = 0.15441E+01 rms(broyden)= 0.15427E+01
rms(prec ) = 0.16324E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8636
1.5465 1.1377 0.3851 0.3851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -775489.39994551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2398.27926745
PAW double counting = 83998.59101737 -83454.39204819
entropy T*S EENTRO = 0.00666022
eigenvalues EBANDS = -9426.57176908
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.20291813 eV
energy without entropy = -1190.20957835 energy(sigma->0) = -1190.20513821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4704
total energy-change (2. order) : 0.4397520E+01 (-0.1682866E+01)
number of electron 774.9999416 magnetization
augmentation part 45.1830163 magnetization
Broyden mixing:
rms(total) = 0.80005E+00 rms(broyden)= 0.79672E+00
rms(prec ) = 0.81447E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8606
1.7933 1.0979 0.6445 0.3837 0.3837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -775352.25357414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2399.58422813
PAW double counting = 85120.79165884 -84576.66600958
entropy T*S EENTRO = -0.01450090
eigenvalues EBANDS = -9560.53109963
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.80539767 eV
energy without entropy = -1185.79089677 energy(sigma->0) = -1185.80056404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) : 0.7987719E+00 (-0.4871337E+00)
number of electron 774.9999420 magnetization
augmentation part 45.1116195 magnetization
Broyden mixing:
rms(total) = 0.52351E+00 rms(broyden)= 0.52287E+00
rms(prec ) = 0.55561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9169
2.0607 1.2150 0.8927 0.4433 0.4433 0.4465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -775424.20577479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2401.88623218
PAW double counting = 86936.22288926 -86392.19068154
entropy T*S EENTRO = -0.03031938
eigenvalues EBANDS = -9489.97287110
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.00662577 eV
energy without entropy = -1184.97630639 energy(sigma->0) = -1184.99651931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4912
total energy-change (2. order) : 0.1218257E+00 (-0.1113106E+01)
number of electron 774.9999420 magnetization
augmentation part 45.1193833 magnetization
Broyden mixing:
rms(total) = 0.43628E+00 rms(broyden)= 0.43605E+00
rms(prec ) = 0.45162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8910
2.0782 1.3212 0.8001 0.8001 0.4195 0.4195 0.3980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -775588.21057612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2403.54469869
PAW double counting = 88038.48248786 -87494.47825462
entropy T*S EENTRO = 0.00249847
eigenvalues EBANDS = -9327.50955394
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.88480005 eV
energy without entropy = -1184.88729852 energy(sigma->0) = -1184.88563287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4328
total energy-change (2. order) : 0.2528535E+00 (-0.6492979E-01)
number of electron 774.9999425 magnetization
augmentation part 45.0762427 magnetization
Broyden mixing:
rms(total) = 0.56402E+00 rms(broyden)= 0.56204E+00
rms(prec ) = 0.59795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8564
2.0034 1.4149 0.8825 0.8825 0.4214 0.4214 0.4123 0.4123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -775674.61229778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2404.14226221
PAW double counting = 88096.02052856 -87552.04026152
entropy T*S EENTRO = -0.08359021
eigenvalues EBANDS = -9241.34248745
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.63194658 eV
energy without entropy = -1184.54835637 energy(sigma->0) = -1184.60408318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) : 0.2729636E+00 (-0.2978174E+00)
number of electron 774.9999419 magnetization
augmentation part 45.1773833 magnetization
Broyden mixing:
rms(total) = 0.30307E+00 rms(broyden)= 0.30080E+00
rms(prec ) = 0.30731E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8347
1.9217 1.4247 1.0289 1.0289 0.4330 0.4330 0.4599 0.4599 0.3222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -775651.53486461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2404.22226739
PAW double counting = 87970.96821437 -87426.97878111
entropy T*S EENTRO = 0.04719140
eigenvalues EBANDS = -9264.36691002
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.35898299 eV
energy without entropy = -1184.40617439 energy(sigma->0) = -1184.37471345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4232
total energy-change (2. order) : 0.5226919E-01 (-0.4728437E-01)
number of electron 774.9999419 magnetization
augmentation part 45.1437826 magnetization
Broyden mixing:
rms(total) = 0.24233E+00 rms(broyden)= 0.24219E+00
rms(prec ) = 0.25263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9416
2.2026 2.2026 1.0559 1.0559 0.8121 0.4255 0.4255 0.3941 0.4209 0.4209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -775700.92235263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2404.39388063
PAW double counting = 87922.88024656 -87378.88963356
entropy T*S EENTRO = 0.04810214
eigenvalues EBANDS = -9215.10085654
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.30671380 eV
energy without entropy = -1184.35481594 energy(sigma->0) = -1184.32274785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) :-0.6428667E+00 (-0.9193210E+00)
number of electron 774.9999419 magnetization
augmentation part 45.3400341 magnetization
Broyden mixing:
rms(total) = 0.13909E+01 rms(broyden)= 0.13904E+01
rms(prec ) = 0.14980E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8550
2.1687 2.1687 1.0134 1.0134 0.8947 0.4194 0.4194 0.4034 0.4281 0.4281
0.0483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -775820.00168010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.21817713
PAW double counting = 87860.40092748 -87316.41873715
entropy T*S EENTRO = -0.11610639
eigenvalues EBANDS = -9097.31606104
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.94958046 eV
energy without entropy = -1184.83347407 energy(sigma->0) = -1184.91087833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4272
total energy-change (2. order) : 0.5392168E+00 (-0.1020870E+00)
number of electron 774.9999422 magnetization
augmentation part 45.2222922 magnetization
Broyden mixing:
rms(total) = 0.78950E+00 rms(broyden)= 0.78927E+00
rms(prec ) = 0.84099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7922
2.1722 2.1722 1.0388 1.0388 0.8817 0.4217 0.4217 0.4200 0.4200 0.4022
0.0586 0.0586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -775810.88893201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.23234181
PAW double counting = 87880.41592690 -87336.43142799
entropy T*S EENTRO = -0.15522812
eigenvalues EBANDS = -9105.86694381
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.41036361 eV
energy without entropy = -1184.25513550 energy(sigma->0) = -1184.35862091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4200
total energy-change (2. order) :-0.2835778E-01 (-0.1324168E-01)
number of electron 774.9999420 magnetization
augmentation part 45.2509752 magnetization
Broyden mixing:
rms(total) = 0.85632E+00 rms(broyden)= 0.85631E+00
rms(prec ) = 0.91809E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7494
2.2087 2.2087 1.0401 1.0401 0.8023 0.4202 0.4202 0.4286 0.4286 0.4045
0.1330 0.1330 0.0746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -775823.00662381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.22663149
PAW double counting = 87880.43141665 -87336.44503712
entropy T*S EENTRO = -0.17647511
eigenvalues EBANDS = -9093.75253310
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.43872139 eV
energy without entropy = -1184.26224628 energy(sigma->0) = -1184.37989635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4360
total energy-change (2. order) :-0.4321214E-01 (-0.4035965E-02)
number of electron 774.9999421 magnetization
augmentation part 45.2538010 magnetization
Broyden mixing:
rms(total) = 0.91445E+00 rms(broyden)= 0.91445E+00
rms(prec ) = 0.98034E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7937
2.2342 2.2342 1.1180 1.1180 0.9027 0.6094 0.6094 0.4228 0.4228 0.4151
0.4151 0.3925 0.1087 0.1087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -775823.33146980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.24259982
PAW double counting = 87864.36145608 -87320.37373338
entropy T*S EENTRO = -0.18030191
eigenvalues EBANDS = -9093.48438394
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.48193353 eV
energy without entropy = -1184.30163162 energy(sigma->0) = -1184.42183290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) : 0.3167145E+00 (-0.1149437E+00)
number of electron 774.9999420 magnetization
augmentation part 45.1990450 magnetization
Broyden mixing:
rms(total) = 0.38376E+00 rms(broyden)= 0.38363E+00
rms(prec ) = 0.41524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7936
2.3829 2.3829 1.1016 1.1016 0.6393 0.6393 0.6979 0.6979 0.4208 0.4208
0.4093 0.4093 0.3801 0.1103 0.1103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -775863.48896681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.27733124
PAW double counting = 87815.70233234 -87271.67847577
entropy T*S EENTRO = -0.11329703
eigenvalues EBANDS = -9053.14804262
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.16521904 eV
energy without entropy = -1184.05192201 energy(sigma->0) = -1184.12745336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4288
total energy-change (2. order) : 0.4864359E-01 (-0.7006521E-02)
number of electron 774.9999420 magnetization
augmentation part 45.1742127 magnetization
Broyden mixing:
rms(total) = 0.25144E+00 rms(broyden)= 0.25136E+00
rms(prec ) = 0.27192E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7788
2.3132 2.3132 1.0866 1.0866 0.6753 0.6753 0.7452 0.7452 0.4208 0.4208
0.5454 0.4034 0.4034 0.4056 0.1101 0.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -775899.43076863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.43145464
PAW double counting = 87814.56359783 -87270.53235812
entropy T*S EENTRO = -0.05605835
eigenvalues EBANDS = -9017.37634242
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.11657545 eV
energy without entropy = -1184.06051710 energy(sigma->0) = -1184.09788933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4320
total energy-change (2. order) : 0.9078776E-02 (-0.1261505E-02)
number of electron 774.9999420 magnetization
augmentation part 45.1695260 magnetization
Broyden mixing:
rms(total) = 0.21725E+00 rms(broyden)= 0.21723E+00
rms(prec ) = 0.23474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7921
2.2061 2.0694 1.2377 1.2377 0.9150 0.9150 0.8789 0.6332 0.6332 0.4222
0.4222 0.4134 0.4134 0.4643 0.3837 0.1101 0.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -775912.81490357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.49365676
PAW double counting = 87860.92189584 -87316.89250137
entropy T*S EENTRO = -0.02570384
eigenvalues EBANDS = -9004.07384010
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.10749667 eV
energy without entropy = -1184.08179283 energy(sigma->0) = -1184.09892873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) : 0.2667929E-01 (-0.3855734E-02)
number of electron 774.9999420 magnetization
augmentation part 45.1609407 magnetization
Broyden mixing:
rms(total) = 0.13928E+00 rms(broyden)= 0.13924E+00
rms(prec ) = 0.15051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7948
2.2477 2.2477 1.2005 1.2005 1.0652 1.0652 0.6334 0.6334 0.6767 0.6767
0.4216 0.4216 0.4086 0.4086 0.3893 0.3893 0.1101 0.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -775933.46622259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.53462839
PAW double counting = 87895.32380547 -87351.28920470
entropy T*S EENTRO = 0.02946877
eigenvalues EBANDS = -8983.49719233
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.08081738 eV
energy without entropy = -1184.11028616 energy(sigma->0) = -1184.09064031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) : 0.6417357E-02 (-0.2756611E-02)
number of electron 774.9999422 magnetization
augmentation part 45.1296114 magnetization
Broyden mixing:
rms(total) = 0.11719E+00 rms(broyden)= 0.11655E+00
rms(prec ) = 0.12497E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7872
2.1821 2.1821 1.3357 1.3357 1.0984 1.0984 0.8503 0.5854 0.5854 0.4153
0.4153 0.4619 0.4619 0.4819 0.3929 0.4265 0.4265 0.1101 0.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -775955.12657616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.58765149
PAW double counting = 87883.74077980 -87339.70478140
entropy T*S EENTRO = 0.02780370
eigenvalues EBANDS = -8961.88317706
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.07440003 eV
energy without entropy = -1184.10220373 energy(sigma->0) = -1184.08366793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4384
total energy-change (2. order) : 0.6554020E-02 (-0.1565861E-03)
number of electron 774.9999422 magnetization
augmentation part 45.1303823 magnetization
Broyden mixing:
rms(total) = 0.10339E+00 rms(broyden)= 0.10336E+00
rms(prec ) = 0.11031E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7718
2.2126 2.2126 1.3784 1.3784 1.0948 1.0948 0.8341 0.5978 0.5978 0.4189
0.4189 0.4962 0.4962 0.4305 0.4305 0.4667 0.3982 0.2582 0.1101 0.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -775959.45052443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.61645719
PAW double counting = 87896.37242154 -87352.33661114
entropy T*S EENTRO = 0.04477433
eigenvalues EBANDS = -8957.59826311
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.06784601 eV
energy without entropy = -1184.11262034 energy(sigma->0) = -1184.08277078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4256
total energy-change (2. order) :-0.1960293E-02 (-0.8113187E-04)
number of electron 774.9999422 magnetization
augmentation part 45.1271189 magnetization
Broyden mixing:
rms(total) = 0.11161E+00 rms(broyden)= 0.11160E+00
rms(prec ) = 0.11862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7945
2.2241 2.2241 1.5131 1.5131 0.7075 1.0941 1.0941 0.8293 0.5954 0.5954
0.5552 0.5552 0.4212 0.4212 0.4169 0.4169 0.4984 0.3951 0.3951 0.1101
0.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -775959.33334238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.61665254
PAW double counting = 87894.31288661 -87350.27779369
entropy T*S EENTRO = 0.03936836
eigenvalues EBANDS = -8957.71147735
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.06980630 eV
energy without entropy = -1184.10917466 energy(sigma->0) = -1184.08292909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 4816
total energy-change (2. order) :-0.3253307E-02 (-0.1199671E-03)
number of electron 774.9999423 magnetization
augmentation part 45.1117584 magnetization
Broyden mixing:
rms(total) = 0.13305E+00 rms(broyden)= 0.13295E+00
rms(prec ) = 0.13889E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8816
2.5874 2.5874 1.9180 1.2287 1.5401 1.0069 1.0069 0.8270 0.8270 0.7282
0.7282 0.6302 0.6302 0.4211 0.4211 0.4150 0.4150 0.4403 0.4081 0.4081
0.1101 0.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -775966.84088045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.64257412
PAW double counting = 87897.30997788 -87353.27225851
entropy T*S EENTRO = 0.03157499
eigenvalues EBANDS = -8950.22794725
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.07305961 eV
energy without entropy = -1184.10463460 energy(sigma->0) = -1184.08358460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) :-0.1435652E-02 (-0.1427766E-02)
number of electron 774.9999423 magnetization
augmentation part 45.1102352 magnetization
Broyden mixing:
rms(total) = 0.10009E+00 rms(broyden)= 0.99997E-01
rms(prec ) = 0.10366E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8747
2.5437 2.5437 2.2427 1.3321 1.3363 0.9902 0.9275 0.8303 0.8303 0.7899
0.7899 0.6234 0.6234 0.4210 0.4210 0.4154 0.4154 0.4991 0.4991 0.4119
0.4119 0.1101 0.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -775996.03640190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.75667820
PAW double counting = 87905.65608047 -87361.60021065
entropy T*S EENTRO = 0.03815959
eigenvalues EBANDS = -8921.17270057
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.07449526 eV
energy without entropy = -1184.11265485 energy(sigma->0) = -1184.08721512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 4376
total energy-change (2. order) : 0.7920794E-03 (-0.8766973E-03)
number of electron 774.9999422 magnetization
augmentation part 45.1341253 magnetization
Broyden mixing:
rms(total) = 0.68345E-01 rms(broyden)= 0.67760E-01
rms(prec ) = 0.72464E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8588
2.5698 2.5698 2.2785 1.3944 1.2850 1.0545 0.9110 0.9110 0.8750 0.6143
0.6143 0.6986 0.6986 0.4209 0.4209 0.4994 0.4994 0.4153 0.4153 0.4200
0.4126 0.4126 0.1101 0.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -775995.23943159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.76791769
PAW double counting = 87900.88814555 -87356.82997457
entropy T*S EENTRO = 0.04259335
eigenvalues EBANDS = -8921.98685322
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.07370318 eV
energy without entropy = -1184.11629653 energy(sigma->0) = -1184.08790096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 4776
total energy-change (2. order) :-0.4415748E-02 (-0.1537584E-03)
number of electron 774.9999421 magnetization
augmentation part 45.1374223 magnetization
Broyden mixing:
rms(total) = 0.68368E-01 rms(broyden)= 0.68304E-01
rms(prec ) = 0.73333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8536
2.5881 2.5881 2.2801 1.4579 1.2753 1.0418 0.9236 0.9236 0.8675 0.7112
0.7112 0.6190 0.6190 0.5405 0.5405 0.4210 0.4210 0.4154 0.4154 0.4676
0.4676 0.4119 0.4119 0.1101 0.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -775994.32905569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.77338053
PAW double counting = 87898.17625240 -87354.11662340
entropy T*S EENTRO = 0.04249432
eigenvalues EBANDS = -8922.90846669
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.07811893 eV
energy without entropy = -1184.12061324 energy(sigma->0) = -1184.09228370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 4832
total energy-change (2. order) :-0.1866372E-02 (-0.9150107E-04)
number of electron 774.9999421 magnetization
augmentation part 45.1405534 magnetization
Broyden mixing:
rms(total) = 0.70660E-01 rms(broyden)= 0.70649E-01
rms(prec ) = 0.75879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9027
2.6156 2.6156 2.3694 1.2431 1.2431 1.3153 1.1235 1.1235 0.9312 0.9312
0.7424 0.7424 0.6324 0.6324 0.7231 0.7231 0.4210 0.4210 0.5623 0.4153
0.4153 0.4813 0.4129 0.4129 0.1101 0.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -775991.23124867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.77111560
PAW double counting = 87897.25717810 -87353.19650211
entropy T*S EENTRO = 0.04171377
eigenvalues EBANDS = -8926.00614160
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.07998530 eV
energy without entropy = -1184.12169907 energy(sigma->0) = -1184.09388989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 5344
total energy-change (2. order) : 0.4790100E-02 (-0.2671948E-03)
number of electron 774.9999421 magnetization
augmentation part 45.1407547 magnetization
Broyden mixing:
rms(total) = 0.66478E-01 rms(broyden)= 0.66475E-01
rms(prec ) = 0.71701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9355
2.6443 2.4950 2.4950 1.5623 1.5623 1.2977 1.2977 1.2443 0.7944 0.7944
0.9753 0.9753 0.6326 0.6326 0.7299 0.7299 0.4210 0.4210 0.6069 0.6069
0.4153 0.4153 0.4628 0.4130 0.4130 0.1101 0.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -776001.65631559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.77798206
PAW double counting = 87892.96887652 -87348.90662328
entropy T*S EENTRO = 0.04481191
eigenvalues EBANDS = -8915.58782642
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.07519520 eV
energy without entropy = -1184.12000711 energy(sigma->0) = -1184.09013250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 5752
total energy-change (2. order) : 0.8507011E-02 ( 0.1554870E-03)
number of electron 774.9999421 magnetization
augmentation part 45.1485651 magnetization
Broyden mixing:
rms(total) = 0.79620E-01 rms(broyden)= 0.79504E-01
rms(prec ) = 0.86194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9172
2.6771 2.4833 2.4833 1.6653 1.6653 1.3155 1.3155 1.2105 1.0612 0.7989
0.7989 0.6325 0.6325 0.9156 0.7319 0.7319 0.4210 0.4210 0.5930 0.5930
0.4153 0.4153 0.4603 0.4131 0.4131 0.1101 0.1101 0.1963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -776013.19962584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.79406299
PAW double counting = 87894.04995622 -87349.99263009
entropy T*S EENTRO = 0.05720303
eigenvalues EBANDS = -8904.05955411
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.06668819 eV
energy without entropy = -1184.12389122 energy(sigma->0) = -1184.08575587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) : 0.3034475E-02 (-0.4213424E-03)
number of electron 774.9999421 magnetization
augmentation part 45.1466739 magnetization
Broyden mixing:
rms(total) = 0.76822E-01 rms(broyden)= 0.76817E-01
rms(prec ) = 0.83479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9134
2.7170 2.7170 2.3548 1.6468 1.6468 1.3464 1.3464 1.0648 1.0648 1.0651
0.8060 0.8060 0.6335 0.6335 0.7172 0.7172 0.5962 0.5962 0.4210 0.4210
0.4153 0.4153 0.4636 0.4130 0.4130 0.4154 0.4154 0.1101 0.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -776016.22308073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.79708937
PAW double counting = 87895.04583448 -87350.98947308
entropy T*S EENTRO = 0.05791446
eigenvalues EBANDS = -8901.03583783
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.06365371 eV
energy without entropy = -1184.12156817 energy(sigma->0) = -1184.08295853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 4568
total energy-change (2. order) :-0.3581758E-02 (-0.2852573E-03)
number of electron 774.9999421 magnetization
augmentation part 45.1501439 magnetization
Broyden mixing:
rms(total) = 0.85038E-01 rms(broyden)= 0.85029E-01
rms(prec ) = 0.92081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9473
2.7457 2.5853 2.5853 1.7635 1.7635 1.4790 1.4790 0.9505 0.9505 1.1387
0.9655 0.9655 0.7540 0.7540 0.6306 0.6306 0.7439 0.7439 0.4210 0.4210
0.5578 0.5578 0.4153 0.4153 0.4783 0.4783 0.4127 0.4127 0.1101 0.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -776014.24367033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.80041592
PAW double counting = 87890.64025779 -87346.58118753
entropy T*S EENTRO = 0.05760528
eigenvalues EBANDS = -8903.02455620
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.06723547 eV
energy without entropy = -1184.12484075 energy(sigma->0) = -1184.08643723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 4264
total energy-change (2. order) : 0.5609637E-02 (-0.4348379E-03)
number of electron 774.9999420 magnetization
augmentation part 45.1593267 magnetization
Broyden mixing:
rms(total) = 0.10303E+00 rms(broyden)= 0.10301E+00
rms(prec ) = 0.11130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9603
3.2662 1.8558 1.8558 2.4736 2.2699 1.6212 1.6212 1.1085 1.1085 1.0480
1.0182 1.0182 0.7620 0.7620 0.6311 0.6311 0.7073 0.7073 0.4210 0.4210
0.5293 0.5293 0.4153 0.4153 0.5335 0.5335 0.4600 0.4131 0.4131 0.1101
0.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -776016.22982203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.81034232
PAW double counting = 87889.49070825 -87345.42709360
entropy T*S EENTRO = 0.05663110
eigenvalues EBANDS = -8901.04629147
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.06162583 eV
energy without entropy = -1184.11825693 energy(sigma->0) = -1184.08050287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 5344
total energy-change (2. order) :-0.2459656E-01 (-0.9807388E-03)
number of electron 774.9999417 magnetization
augmentation part 45.0479128 magnetization
Broyden mixing:
rms(total) = 0.34779E+00 rms(broyden)= 0.34528E+00
rms(prec ) = 0.35952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9434
3.8395 2.6534 1.7792 1.7792 2.0571 1.6931 1.6931 1.0829 0.9069 0.9069
0.9792 0.9792 0.7768 0.7768 0.6297 0.6297 0.5995 0.5995 0.7334 0.7334
0.4210 0.4210 0.6036 0.4153 0.4153 0.4707 0.4129 0.4129 0.1101 0.1101
0.2843 0.2843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -776029.35288259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.83955513
PAW double counting = 87882.16405129 -87338.09837616
entropy T*S EENTRO = 0.03867808
eigenvalues EBANDS = -8887.96114775
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.08622239 eV
energy without entropy = -1184.12490047 energy(sigma->0) = -1184.09911509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 4264
total energy-change (2. order) : 0.5632293E-01 (-0.1561748E-01)
number of electron 774.9999420 magnetization
augmentation part 45.1222149 magnetization
Broyden mixing:
rms(total) = 0.86314E-01 rms(broyden)= 0.82124E-01
rms(prec ) = 0.90015E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9199
3.8890 2.6457 1.7780 1.7780 2.0378 1.7220 1.7220 1.0918 0.9231 0.9231
0.9705 0.9705 0.7722 0.7722 0.6297 0.6297 0.7306 0.7306 0.5783 0.5783
0.5971 0.4210 0.4210 0.4153 0.4153 0.4712 0.4129 0.4129 0.1101 0.1101
0.2970 0.2970 0.1026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -776026.10615278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.85815629
PAW double counting = 87882.64294234 -87338.58232238
entropy T*S EENTRO = 0.04849251
eigenvalues EBANDS = -8891.17491505
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.02989946 eV
energy without entropy = -1184.07839197 energy(sigma->0) = -1184.04606363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) :-0.7992932E-02 (-0.1073654E-03)
number of electron 774.9999421 magnetization
augmentation part 45.1221665 magnetization
Broyden mixing:
rms(total) = 0.78331E-01 rms(broyden)= 0.78054E-01
rms(prec ) = 0.86254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9623
4.4561 2.5827 1.7951 1.7951 2.0165 2.0165 1.8149 1.0586 1.0586 1.0588
0.9659 0.9659 0.7676 0.7676 0.5912 0.5912 0.6308 0.6308 0.7007 0.7007
0.6651 0.6651 0.6700 0.4210 0.4210 0.4153 0.4153 0.4694 0.4130 0.4130
0.1101 0.1101 0.2816 0.2816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -776021.46483640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.85738350
PAW double counting = 87881.73891511 -87337.67742208
entropy T*S EENTRO = 0.05049644
eigenvalues EBANDS = -8895.82632856
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.03789239 eV
energy without entropy = -1184.08838883 energy(sigma->0) = -1184.05472454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 5952
total energy-change (2. order) :-0.1754785E-01 (-0.1396465E-01)
number of electron 774.9999418 magnetization
augmentation part 45.0574420 magnetization
Broyden mixing:
rms(total) = 0.28710E+00 rms(broyden)= 0.28580E+00
rms(prec ) = 0.29776E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9644
3.9033 3.9033 2.5099 1.7776 1.7776 1.4964 1.4964 1.3134 1.0853 1.0853
1.0086 0.6689 0.6689 0.7869 0.7869 0.6310 0.6310 0.7168 0.7168 0.7162
0.7162 0.4210 0.4210 0.6171 0.6171 0.4153 0.4153 0.4126 0.4126 0.4677
0.4526 0.1101 0.1101 0.2424 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -776017.03085992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.87077934
PAW double counting = 87881.18613387 -87337.12428211
entropy T*S EENTRO = 0.02858969
eigenvalues EBANDS = -8900.26970073
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.05544024 eV
energy without entropy = -1184.08402994 energy(sigma->0) = -1184.06497014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 4104
total energy-change (2. order) : 0.2885287E-01 (-0.9360493E-03)
number of electron 774.9999419 magnetization
augmentation part 45.0791232 magnetization
Broyden mixing:
rms(total) = 0.17651E+00 rms(broyden)= 0.17634E+00
rms(prec ) = 0.18383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9923
4.2584 4.2584 2.5091 1.7716 1.7716 1.5173 1.5173 1.2319 1.2319 1.2822
1.0905 0.7270 0.7270 0.8031 0.8031 0.6310 0.6310 0.7522 0.7522 0.7562
0.7562 0.6540 0.6540 0.4210 0.4210 0.4153 0.4153 0.4696 0.4129 0.4129
0.4503 0.4503 0.1101 0.1101 0.2729 0.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -776010.04076339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.85991212
PAW double counting = 87903.21312479 -87359.15691421
entropy T*S EENTRO = 0.03106628
eigenvalues EBANDS = -8907.21691256
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.02658738 eV
energy without entropy = -1184.05765366 energy(sigma->0) = -1184.03694280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 5408
total energy-change (2. order) :-0.3056647E-02 (-0.4323758E-02)
number of electron 774.9999421 magnetization
augmentation part 45.1036426 magnetization
Broyden mixing:
rms(total) = 0.12848E+00 rms(broyden)= 0.12766E+00
rms(prec ) = 0.13419E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9790
4.3416 4.3416 2.5113 1.7773 1.7773 1.5189 1.5189 1.2018 1.2018 1.2804
1.1064 0.7421 0.7421 0.8027 0.8027 0.6310 0.6310 0.7273 0.7273 0.7413
0.7413 0.6738 0.6738 0.5214 0.5214 0.4210 0.4210 0.4153 0.4153 0.4694
0.4130 0.4130 0.1101 0.1101 0.2334 0.2726 0.2726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -776000.31527305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.85995027
PAW double counting = 87906.50242432 -87362.44568223
entropy T*S EENTRO = 0.02831431
eigenvalues EBANDS = -8916.94327725
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.02964402 eV
energy without entropy = -1184.05795833 energy(sigma->0) = -1184.03908213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 4264
total energy-change (2. order) :-0.1618404E-01 (-0.5381326E-02)
number of electron 774.9999419 magnetization
augmentation part 45.0715013 magnetization
Broyden mixing:
rms(total) = 0.21231E+00 rms(broyden)= 0.21190E+00
rms(prec ) = 0.22154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9880
4.3398 4.3398 1.7708 1.7708 2.2352 2.2352 1.3775 1.3775 0.7323 0.7323
1.0522 1.0522 1.0631 1.0631 0.8460 0.8460 0.6309 0.6309 0.7496 0.7496
0.8324 0.6215 0.6215 0.6675 0.6675 0.4210 0.4210 0.4153 0.4153 0.4828
0.4761 0.4132 0.4132 0.1101 0.1101 0.3232 0.2690 0.2690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -776005.18241627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.85833032
PAW double counting = 87908.03176895 -87363.97606148
entropy T*S EENTRO = 0.02769057
eigenvalues EBANDS = -8912.08903976
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.04582806 eV
energy without entropy = -1184.07351863 energy(sigma->0) = -1184.05505825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 4272
total energy-change (2. order) :-0.9181641E-02 (-0.1748462E-02)
number of electron 774.9999418 magnetization
augmentation part 45.0464052 magnetization
Broyden mixing:
rms(total) = 0.31635E+00 rms(broyden)= 0.31594E+00
rms(prec ) = 0.32963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9982
3.9387 3.9387 3.0205 2.4842 1.7671 1.7671 1.5739 1.5739 1.2429 0.7006
0.7006 0.9836 0.9836 0.8508 0.8508 0.9562 0.8095 0.8095 0.6308 0.6308
0.8171 0.7701 0.7701 0.6317 0.6317 0.4210 0.4210 0.5199 0.5199 0.4153
0.4153 0.4691 0.4131 0.4131 0.1101 0.1101 0.3261 0.2705 0.2705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -776012.18294521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.86525408
PAW double counting = 87899.49192060 -87355.43957042
entropy T*S EENTRO = 0.03826511
eigenvalues EBANDS = -8905.11183347
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.05500970 eV
energy without entropy = -1184.09327481 energy(sigma->0) = -1184.06776474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 4328
total energy-change (2. order) : 0.3318565E-01 (-0.4252336E-03)
number of electron 774.9999420 magnetization
augmentation part 45.0898799 magnetization
Broyden mixing:
rms(total) = 0.14292E+00 rms(broyden)= 0.14191E+00
rms(prec ) = 0.14824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0030
4.2760 4.2760 2.7149 2.7149 1.7668 1.7668 1.5404 1.5404 1.2916 0.7009
0.7009 0.9709 0.9709 0.9475 0.9272 0.9272 0.8176 0.8176 0.8337 0.8337
0.6309 0.6309 0.6968 0.6403 0.6403 0.4210 0.4210 0.5052 0.5052 0.4153
0.4153 0.4737 0.4603 0.4132 0.4132 0.1101 0.1101 0.3402 0.2702 0.2702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -776009.57437363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.87540307
PAW double counting = 87896.95770993 -87352.90676361
entropy T*S EENTRO = 0.03374951
eigenvalues EBANDS = -8907.69144894
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.02182406 eV
energy without entropy = -1184.05557357 energy(sigma->0) = -1184.03307390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 4240
total energy-change (2. order) :-0.1303434E-01 (-0.5388738E-04)
number of electron 774.9999420 magnetization
augmentation part 45.0895570 magnetization
Broyden mixing:
rms(total) = 0.14224E+00 rms(broyden)= 0.14218E+00
rms(prec ) = 0.14827E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0232
5.0301 3.4750 3.4750 2.5349 1.7668 1.7668 1.6093 1.6093 1.4902 1.0438
1.0438 0.7004 0.7004 0.8318 0.8318 0.9491 0.9491 0.6309 0.6309 0.7536
0.7536 0.9037 0.8500 0.6644 0.6644 0.4210 0.4210 0.5352 0.5352 0.5826
0.5826 0.4153 0.4153 0.4691 0.4131 0.4131 0.1101 0.1101 0.3275 0.2703
0.2703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -776006.49289871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.87032875
PAW double counting = 87894.91961529 -87350.86785764
entropy T*S EENTRO = 0.02948832
eigenvalues EBANDS = -8910.77743401
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.03485840 eV
energy without entropy = -1184.06434672 energy(sigma->0) = -1184.04468784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 4664
total energy-change (2. order) : 0.2796937E-02 (-0.1468328E-02)
number of electron 774.9999421 magnetization
augmentation part 45.1072220 magnetization
Broyden mixing:
rms(total) = 0.66964E-01 rms(broyden)= 0.66165E-01
rms(prec ) = 0.68869E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0286
5.4140 3.5223 3.5223 2.5994 1.7669 1.7669 1.5645 1.5645 1.5209 1.1009
1.1009 0.7015 0.7015 0.8379 0.8379 0.6308 0.6308 0.7624 0.7624 0.8747
0.8747 0.8493 0.8493 0.7702 0.7702 0.6588 0.5340 0.5340 0.4210 0.4210
0.5599 0.5599 0.4153 0.4153 0.4682 0.4131 0.4131 0.1101 0.1101 0.3291
0.2703 0.2703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -776006.13225557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.86986831
PAW double counting = 87894.83890220 -87350.78698303
entropy T*S EENTRO = 0.03382601
eigenvalues EBANDS = -8911.13931898
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.03206146 eV
energy without entropy = -1184.06588747 energy(sigma->0) = -1184.04333680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 4072
total energy-change (2. order) :-0.3740785E-02 (-0.8484778E-04)
number of electron 774.9999421 magnetization
augmentation part 45.1153506 magnetization
Broyden mixing:
rms(total) = 0.45638E-01 rms(broyden)= 0.45374E-01
rms(prec ) = 0.46896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0422
5.4922 3.5491 3.5491 2.7293 1.7669 1.7669 1.6572 1.6572 1.2760 1.2760
1.2589 1.1006 0.7013 0.7013 0.9324 0.9324 0.8246 0.8246 0.8864 0.8864
0.6309 0.6309 0.7917 0.7917 0.6933 0.6076 0.6076 0.4210 0.4210 0.5281
0.5281 0.5904 0.5904 0.4153 0.4153 0.4691 0.4131 0.4131 0.1101 0.1101
0.3274 0.2703 0.2703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -776004.66047581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.86774587
PAW double counting = 87895.44424353 -87351.39221258
entropy T*S EENTRO = 0.03614423
eigenvalues EBANDS = -8912.61514709
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.03580225 eV
energy without entropy = -1184.07194647 energy(sigma->0) = -1184.04785032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 4144
total energy-change (2. order) :-0.2152485E-02 (-0.1795905E-04)
number of electron 774.9999421 magnetization
augmentation part 45.1106312 magnetization
Broyden mixing:
rms(total) = 0.57759E-01 rms(broyden)= 0.57741E-01
rms(prec ) = 0.60176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0585
4.9308 4.9308 2.7714 2.7714 1.7669 1.7669 2.0220 2.0220 1.3769 1.3769
1.0335 1.0335 0.7012 0.7012 1.1682 1.1014 0.8292 0.8292 0.6309 0.6309
0.8552 0.8552 0.7773 0.7773 0.7433 0.6345 0.6345 0.4210 0.4210 0.5293
0.5293 0.6323 0.5783 0.5783 0.4153 0.4153 0.4689 0.4131 0.4131 0.1101
0.1101 0.3277 0.2703 0.2703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -776005.15512173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.86582895
PAW double counting = 87895.79688533 -87351.74560536
entropy T*S EENTRO = 0.03517001
eigenvalues EBANDS = -8912.11901153
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.03795473 eV
energy without entropy = -1184.07312474 energy(sigma->0) = -1184.04967807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 4192
total energy-change (2. order) : 0.7967778E-03 (-0.1633552E-04)
number of electron 774.9999421 magnetization
augmentation part 45.1189524 magnetization
Broyden mixing:
rms(total) = 0.34857E-01 rms(broyden)= 0.34749E-01
rms(prec ) = 0.36406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1183
5.3126 5.3126 2.6956 2.6956 2.5117 1.7736 1.7736 1.6557 1.4376 1.4376
0.8338 0.8338 1.0433 1.0433 0.7150 0.7150 0.8732 0.8732 0.9644 0.9644
0.6489 0.6489 0.6953 0.6953 0.0469 0.2450 0.2450 0.1143 0.1143 0.5457
0.5457 0.2560 0.6923 0.6923 0.4374 0.4374 0.6126 0.6126 0.5662 0.4143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -776003.71396588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.86355586
PAW double counting = 87895.67632784 -87351.62615835
entropy T*S EENTRO = 0.03808818
eigenvalues EBANDS = -8913.55890522
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.03715795 eV
energy without entropy = -1184.07524614 energy(sigma->0) = -1184.04985401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 4040
total energy-change (2. order) :-0.4762455E-03 (-0.1564357E-04)
number of electron 774.9999421 magnetization
augmentation part 45.1235185 magnetization
Broyden mixing:
rms(total) = 0.27001E-01 rms(broyden)= 0.26916E-01
rms(prec ) = 0.28741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1272
5.4330 5.4330 2.7777 2.7777 1.7661 1.7661 2.6029 1.8886 1.4684 1.4684
0.8641 0.8641 1.1077 1.1077 0.6973 0.6973 0.9016 0.9016 0.8061 0.8061
0.6489 0.6489 0.8197 0.8197 0.0380 0.2765 0.2765 0.0931 0.1322 0.2452
0.5716 0.5716 0.6516 0.6516 0.4269 0.4269 0.5834 0.5834 0.5992 0.5992
0.4142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -776002.85620878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.86259039
PAW double counting = 87896.49197449 -87352.44219821
entropy T*S EENTRO = 0.04007084
eigenvalues EBANDS = -8914.41776251
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.03763420 eV
energy without entropy = -1184.07770503 energy(sigma->0) = -1184.05099114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 4024
total energy-change (2. order) :-0.6039892E-03 (-0.1344459E-04)
number of electron 774.9999421 magnetization
augmentation part 45.1178817 magnetization
Broyden mixing:
rms(total) = 0.36232E-01 rms(broyden)= 0.36174E-01
rms(prec ) = 0.38262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1790
5.9660 5.9660 3.0194 3.0194 1.7569 1.7569 2.6808 2.2879 1.5327 1.5327
0.8847 0.8847 1.1386 1.1386 0.9925 0.9925 0.7021 0.7021 0.8887 0.8887
0.6381 0.6381 0.0408 0.2702 0.2702 0.0965 0.1282 0.7831 0.7831 0.6756
0.6756 0.2490 0.5473 0.5473 0.4212 0.4212 0.6901 0.6901 0.6114 0.6114
0.5792 0.4182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -776003.31212407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.86179724
PAW double counting = 87896.11209794 -87352.06218368
entropy T*S EENTRO = 0.03791582
eigenvalues EBANDS = -8913.95964105
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.03823819 eV
energy without entropy = -1184.07615401 energy(sigma->0) = -1184.05087680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 3784
total energy-change (2. order) : 0.1643690E-03 (-0.1071952E-04)
number of electron 774.9999421 magnetization
augmentation part 45.1165772 magnetization
Broyden mixing:
rms(total) = 0.38314E-01 rms(broyden)= 0.38301E-01
rms(prec ) = 0.40363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1812
6.0415 6.0415 3.2302 3.2302 1.7768 1.7768 2.4474 2.3866 1.6208 1.6208
0.8379 0.8379 1.1432 1.1432 1.0145 1.0145 0.7031 0.7031 0.8726 0.8726
0.6484 0.6484 0.8103 0.8103 0.0437 0.1079 0.1079 0.2711 0.2711 0.6881
0.6881 0.2373 0.7074 0.7074 0.5634 0.5634 0.4222 0.4222 0.6310 0.5604
0.5743 0.5743 0.4162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -776002.39723373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.85986834
PAW double counting = 87895.03906705 -87350.98906128
entropy T*S EENTRO = 0.03714805
eigenvalues EBANDS = -8914.87176186
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.03807382 eV
energy without entropy = -1184.07522187 energy(sigma->0) = -1184.05045650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 3760
total energy-change (2. order) : 0.4646009E-03 (-0.8262226E-05)
number of electron 774.9999421 magnetization
augmentation part 45.1177025 magnetization
Broyden mixing:
rms(total) = 0.32471E-01 rms(broyden)= 0.32467E-01
rms(prec ) = 0.34112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1574
5.9862 5.9862 3.2027 3.2027 1.7858 1.7858 2.4824 2.3691 1.6335 1.6335
0.8595 0.8595 1.1509 1.1509 1.0114 1.0114 0.6934 0.6934 0.8759 0.8759
0.6495 0.6495 0.1952 0.1952 0.0390 0.0390 0.8084 0.8084 0.2463 0.2463
0.6883 0.6883 0.7108 0.7108 0.5544 0.5544 0.2624 0.4304 0.4304 0.6363
0.5779 0.5779 0.5685 0.4071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -776001.17176467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.85928463
PAW double counting = 87894.81427377 -87350.76455233
entropy T*S EENTRO = 0.03697146
eigenvalues EBANDS = -8916.09572169
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.03760922 eV
energy without entropy = -1184.07458068 energy(sigma->0) = -1184.04993304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) : 0.1053118E-03 (-0.5355744E-05)
number of electron 774.9999421 magnetization
augmentation part 45.1185084 magnetization
Broyden mixing:
rms(total) = 0.28960E-01 rms(broyden)= 0.28955E-01
rms(prec ) = 0.30352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1046
5.2637 3.5731 3.5731 2.4564 2.6264 2.6264 0.9731 1.4890 1.4890 1.4225
1.4225 0.9889 0.9889 0.6779 0.6779 1.0265 1.0265 0.8007 0.8007 0.3988
0.3988 0.8294 0.8294 0.0412 0.5348 0.5348 0.8411 0.0884 0.1141 0.6104
0.6104 0.6753 0.6753 0.4260 0.4260 0.3380 0.4202 0.4202 0.5348 0.5348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -776000.31034090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.85856891
PAW double counting = 87894.66925356 -87350.61966219
entropy T*S EENTRO = 0.03692335
eigenvalues EBANDS = -8916.95614623
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.03750391 eV
energy without entropy = -1184.07442725 energy(sigma->0) = -1184.04981169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 3256
total energy-change (2. order) : 0.1840996E-03 (-0.1088943E-04)
number of electron 774.9999421 magnetization
augmentation part 45.1218246 magnetization
Broyden mixing:
rms(total) = 0.22966E-01 rms(broyden)= 0.22943E-01
rms(prec ) = 0.24112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1281
5.5745 3.9353 3.9353 2.4570 2.4171 2.4171 0.9754 1.7081 1.7081 1.4548
1.4548 0.9208 0.9208 1.1095 1.1095 0.9831 0.9831 0.7045 0.7045 0.8567
0.8567 0.3947 0.3947 0.5408 0.5408 0.0504 0.0909 0.1170 0.7162 0.7162
0.6833 0.6833 0.6067 0.6067 0.3599 0.3599 0.5351 0.4060 0.4060 0.4071
0.4517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -775998.66798670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.85603191
PAW double counting = 87894.00631767 -87349.95684499
entropy T*S EENTRO = 0.03780408
eigenvalues EBANDS = -8918.59654139
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.03731981 eV
energy without entropy = -1184.07512388 energy(sigma->0) = -1184.04992117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 3888
total energy-change (2. order) : 0.1789825E-03 (-0.8386463E-05)
number of electron 774.9999421 magnetization
augmentation part 45.1244885 magnetization
Broyden mixing:
rms(total) = 0.14000E-01 rms(broyden)= 0.13914E-01
rms(prec ) = 0.14779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1611
5.9975 4.4166 4.4166 2.4495 2.3805 2.3805 2.0320 2.0320 0.9650 1.3638
1.3638 0.9092 0.9092 1.2557 1.2557 0.9593 0.9593 0.8417 0.8417 0.6565
0.6565 0.3514 0.3514 0.5845 0.5845 0.0503 0.7346 0.7346 0.1171 0.1303
0.7274 0.7274 0.3850 0.3850 0.6861 0.3344 0.4853 0.4853 0.4215 0.4215
0.5361 0.4900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -775997.13861665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.85502537
PAW double counting = 87893.80806447 -87349.75871148
entropy T*S EENTRO = 0.03873091
eigenvalues EBANDS = -8920.12553305
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.03714082 eV
energy without entropy = -1184.07587174 energy(sigma->0) = -1184.05005113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 3688
total energy-change (2. order) : 0.3782551E-04 (-0.8087031E-05)
number of electron 774.9999421 magnetization
augmentation part 45.1259721 magnetization
Broyden mixing:
rms(total) = 0.11015E-01 rms(broyden)= 0.10954E-01
rms(prec ) = 0.11412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1864
5.9907 5.9907 4.1055 2.3214 2.3714 2.3714 2.1727 2.1727 1.0357 1.3989
1.3989 0.9208 0.9208 1.2221 1.2221 0.9829 0.9829 0.4154 0.4154 0.6640
0.6640 0.8124 0.8124 0.5968 0.5968 0.0593 0.0694 0.1223 0.6914 0.6914
0.7215 0.7215 0.3792 0.3792 0.5522 0.5522 0.7016 0.6344 0.3532 0.3993
0.3993 0.5410 0.4900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -775995.36758519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.85373957
PAW double counting = 87893.39365337 -87349.34404016
entropy T*S EENTRO = 0.03893317
eigenvalues EBANDS = -8921.89570335
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.03710300 eV
energy without entropy = -1184.07603616 energy(sigma->0) = -1184.05008072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 3888
total energy-change (2. order) : 0.1002077E-03 (-0.1172886E-04)
number of electron 774.9999421 magnetization
augmentation part 45.1264990 magnetization
Broyden mixing:
rms(total) = 0.94105E-02 rms(broyden)= 0.93988E-02
rms(prec ) = 0.98932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1903
6.2727 6.2727 4.0653 2.3455 2.3839 2.3839 2.1445 2.1445 1.0130 1.4263
1.4263 0.9080 0.9080 1.2052 1.2052 0.9950 0.9950 0.5167 0.5167 0.6034
0.6034 0.7152 0.7152 0.8475 0.8475 0.5960 0.5960 0.0507 0.1060 0.1060
0.3070 0.3070 0.7224 0.7224 0.6501 0.6501 0.7029 0.6372 0.3525 0.4313
0.4313 0.5485 0.5195 0.4768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -775994.08246355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.85260244
PAW double counting = 87893.19082452 -87349.14100677
entropy T*S EENTRO = 0.03900077
eigenvalues EBANDS = -8923.17985982
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.03700279 eV
energy without entropy = -1184.07600356 energy(sigma->0) = -1184.05000305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 3608
total energy-change (2. order) : 0.1319738E-03 (-0.6292473E-05)
number of electron 774.9999421 magnetization
augmentation part 45.1264990 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 737318.99373287
-Hartree energ DENC = -775992.53172805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.85129890
PAW double counting = 87892.88153951 -87348.83132559
entropy T*S EENTRO = 0.03811144
eigenvalues EBANDS = -8924.72866664
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.03687082 eV
energy without entropy = -1184.07498226 energy(sigma->0) = -1184.04957463
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991 0.9406
(the norm of the test charge is 1.0000)
1 -94.0394 2 -93.9579 3 -93.6359 4 -94.3422 5 -93.8035
6 -92.0435 7 -93.4854 8 -93.4734 9 -93.8528 10 -94.0187
11 -94.0026 12 -93.9857 13 -93.8213 14 -94.5139 15 -93.8472
16 -92.2030 17 -93.5394 18 -93.5351 19 -93.9587 20 -94.0661
21 -94.0113 22 -93.7288 23 -93.8262 24 -93.9854 25 -93.4794
26 -93.5439 27 -92.0879 28 -93.4426 29 -93.8628 30 -93.8560
31 -94.0590 32 -94.1145 33 -93.9966 34 -94.0327 35 -93.5114
36 -93.4939 37 -93.5539 38 -94.1419 39 -94.1843 40 -93.9260
41 -92.6415 42 -79.5916 43 -79.6769 44 -79.6219 45 -79.5501
46 -79.5996 47 -79.5390 48 -79.5991 49 -79.5968 50 -77.9775
51 -78.0141 52 -77.9808 53 -77.9636 54 -78.3458 55 -75.6902
56 -78.3828 57 -78.6498 58 -78.4110 59 -78.4413 60 -78.8955
61 -79.0038 62 -79.5929 63 -79.6966 64 -79.8477 65 -79.6645
66 -79.7471 67 -79.7278 68 -79.7576 69 -79.9195 70 -78.0621
71 -78.1269 72 -78.0157 73 -78.0186 74 -78.7300 75 -75.8250
76 -78.7921 77 -78.8141 78 -78.4180 79 -78.4662 80 -78.5706
81 -79.3000 82 -79.5425 83 -79.5325 84 -79.6070 85 -79.5442
86 -79.4574 87 -79.6684 88 -79.5809 89 -79.5126 90 -78.1089
91 -78.2705 92 -78.2591 93 -75.8214 94 -77.8881 95 -77.9448
96 -77.8336 97 -78.0369 98 -78.4082 99 -78.6431 100 -78.3992
101 -78.3693 102 -79.6609 103 -79.7995 104 -79.6195 105 -79.5860
106 -79.7496 107 -79.8080 108 -79.8646 109 -79.5958 110 -78.4685
111 -78.3007 112 -77.9844 113 -77.9389 114 -78.0171 115 -77.9972
116 -78.0766 117 -78.0249 118 -79.0891 119 -78.8269 120 -78.4929
121 -78.4398 122 -40.7044 123 -39.8164 124 -39.7868 125 -40.3392
126 -40.3737 127 -41.2186 128 -40.6278 129 -40.5659 130 -40.3267
131 -40.3433 132 -40.1329 133 -40.1426 134 -39.9777 135 -39.9776
136 -39.8517 137 -39.8424 138 -39.7390 139 -39.7294 140 -39.6448
141 -39.6172 142 -39.5563 143 -39.5513 144 -39.4666 145 -39.4480
146 -39.4085 147 -39.4493 148 -39.3123 149 -39.3740 150 -39.3172
151 -39.4578 152 -39.2782 153 -39.4549 154 -39.4305 155 -39.7638
156 -39.7435 157 -40.2587 158 -40.3866 159 -39.1327 160 -58.0282
161 -57.5422 162 -57.4489 163 -57.0150 164 -56.7934 165 -56.6267
166 -56.4889 167 -56.3771 168 -56.2753 169 -56.1961 170 -56.1055
171 -56.0647 172 -55.9951 173 -56.0078 174 -56.0117 175 -56.2450
176 -56.3982 177 -57.2139 178 -98.0634 179 -98.9896 180 -96.1852
E-fermi : -3.1419 XC(G=0): -3.0088 alpha+bet : -2.7614
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -25.6688 2.00000
3 -25.5720 2.00000
4 -25.5589 2.00000
5 -25.5176 2.00000
6 -25.3061 2.00000
7 -25.2771 2.00000
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256 -7.3088 2.00000
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258 -7.2553 2.00000
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260 -7.0533 2.00000
261 -7.0397 2.00000
262 -7.0166 2.00000
263 -6.9793 2.00000
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266 -6.9344 2.00000
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269 -6.8490 2.00000
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275 -6.6765 2.00000
276 -6.6611 2.00000
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280 -6.5870 2.00000
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287 -6.4398 2.00000
288 -6.3983 2.00000
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290 -6.3705 2.00000
291 -6.3127 2.00000
292 -6.2996 2.00000
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294 -6.2575 2.00000
295 -6.2495 2.00000
296 -6.1945 2.00000
297 -6.1837 2.00000
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299 -6.1263 2.00000
300 -6.1204 2.00000
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302 -6.0424 2.00000
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306 -5.9679 2.00000
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350 -5.1555 2.00000
351 -5.1405 2.00000
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355 -5.0784 2.00000
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358 -5.0066 2.00000
359 -4.9797 2.00000
360 -4.9464 2.00000
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373 -4.6153 2.00000
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375 -4.4881 2.00000
376 -4.3737 2.00000
377 -4.2200 2.00000
378 -3.8044 2.00003
379 -3.6593 2.00155
380 -3.6136 2.00425
381 -3.4643 2.04502
382 -3.4020 2.06933
383 -3.3443 2.05268
384 -3.3144 2.00880
385 -3.2859 1.93328
386 -3.2731 1.88740
387 -3.2617 1.83900
388 -3.1662 1.20385
389 -2.8930 -0.07080
390 -2.4161 -0.00000
391 -1.5314 -0.00000
392 -1.5075 -0.00000
393 -1.0889 -0.00000
394 -1.0046 -0.00000
395 -0.8922 -0.00000
396 -0.7806 -0.00000
397 -0.7398 -0.00000
398 -0.6689 -0.00000
399 -0.5843 -0.00000
400 -0.0203 -0.00000
401 0.0012 -0.00000
402 0.1698 -0.00000
403 0.1942 -0.00000
404 0.2181 -0.00000
405 0.3348 -0.00000
406 0.7832 -0.00000
407 0.8423 -0.00000
408 0.8940 -0.00000
409 0.9816 -0.00000
410 1.2485 -0.00000
411 1.4442 -0.00000
412 1.5001 -0.00000
413 1.5828 -0.00000
414 1.5937 -0.00000
415 1.6606 -0.00000
416 1.7372 -0.00000
417 1.7980 -0.00000
418 1.8655 -0.00000
419 1.9025 -0.00000
420 1.9196 -0.00000
421 1.9367 -0.00000
422 1.9801 -0.00000
423 2.0387 -0.00000
424 2.1076 -0.00000
425 2.1107 -0.00000
426 2.1538 -0.00000
427 2.1693 -0.00000
428 2.2622 0.00000
429 2.2822 0.00000
430 2.2931 0.00000
431 2.3267 0.00000
432 2.3768 0.00000
433 2.4339 0.00000
434 2.4526 0.00000
435 2.4649 0.00000
436 2.5263 0.00000
437 2.5451 0.00000
438 2.5789 0.00000
439 2.6327 0.00000
440 2.6980 0.00000
441 2.7064 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.558 27.297 -0.002 0.000 0.000 -0.004 0.001 0.000
27.297 38.101 -0.003 0.001 0.000 -0.006 0.001 0.000
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0.000 0.001 -0.000 4.304 0.000 -0.001 8.033 0.000
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total augmentation occupancy for first ion, spin component: 1
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0.066 -0.024 4.697 0.112 0.036 -1.499 -0.043 -0.013
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0.029 -0.020 -0.043 -0.995 -0.031 0.016 0.314 0.011
0.004 -0.002 -0.013 -0.031 -0.902 0.005 0.011 0.275
------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| 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 electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 305.90992 305.90992 305.90992
Ewald 753538.75896752543.23215************ -293.82337 550.87518 -1903.24599
Hartree761438.39951761538.75975************ -208.81871 382.19522 -1387.68496
E(xc) -3456.05746 -3453.41371 -3451.39148 -0.14426 0.64431 -0.21128
Local ************************************ 509.27877 -915.01864 3300.30715
n-local -567.87914 -728.26560 -683.09513 -3.21067 3.05979 -20.75195
augment 278.71241 301.31531 282.88298 -0.59881 -0.08498 1.41788
Kinetic 13693.14785 14053.22250 13780.27323 -4.71848 -25.72498 0.07759
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -187.1723743 17.5638127 -29.1454548 -2.0355348 -4.0540882 -10.0915515
in kB -43.0357198 4.0383701 -6.7012861 -0.4680216 -0.9321387 -2.3203060
external PRESSURE = -15.2328786 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 6968.24
direct lattice vectors reciprocal lattice vectors
11.805289130 0.000000000 0.000000000 0.084707794 0.000000000 0.000000000
0.000000000 11.805289130 0.000000000 0.000000000 0.084707794 0.000000000
0.000000000 0.000000000 50.000000000 0.000000000 0.000000000 0.020000000
length of vectors
11.805289130 11.805289130 50.000000000 0.084707794 0.084707794 0.020000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.525E+02 0.375E+01 0.105E+03 -.696E-12 0.654E-12 -.773E-11 0.528E+02 -.371E+01 -.109E+03 -.204E+00 -.109E+00 0.387E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
9.67343 0.60003 14.49714 0.062890 0.052888 0.123592
9.69080 0.56498 11.46433 0.026406 -0.037078 0.024230
0.80266 3.51091 14.12858 -0.781047 -0.013373 -0.986310
0.69947 3.53455 11.21607 0.335663 -0.068197 -0.244957
9.58520 3.51784 10.45501 -0.092632 -0.053683 -0.094091
10.18948 3.56657 15.67656 0.716579 -0.148060 0.050032
0.82435 0.55196 10.38271 0.054750 -0.011531 -0.061824
0.83835 0.57906 15.41587 0.148826 0.139823 -0.147626
0.82923 0.54847 12.89680 0.044493 0.003377 -0.040100
9.63272 3.51200 13.04996 -0.146893 -0.110446 -0.105133
3.77100 0.58037 14.45257 -0.128299 -0.033488 -0.029649
3.77478 0.55234 11.43620 -0.013965 0.011796 -0.002831
6.57311 3.51764 14.10753 0.133634 -0.209140 -0.383484
6.61157 3.50907 11.14664 -0.095136 -0.040250 -0.061396
3.68070 3.52128 10.39414 -0.034731 0.167741 0.015151
4.12239 3.49510 15.57528 -2.303220 0.017271 1.841723
6.73871 0.53972 10.41065 -0.055054 -0.009531 -0.071435
6.71781 0.59465 15.44417 -0.132492 -0.051273 -0.106195
6.73438 0.55121 12.93989 -0.029015 -0.086904 -0.199287
3.72422 3.49092 12.97929 -0.165275 0.048271 -0.384374
9.74135 6.43236 14.44937 -0.140914 0.039172 0.120375
9.63076 6.46097 11.46348 0.029130 0.045479 0.004298
0.81643 9.40565 14.41390 -0.080229 -0.006750 -0.003865
0.83592 9.38872 11.40837 0.098624 0.063414 -0.031850
9.66562 9.40762 10.45235 -0.049994 0.047552 -0.051335
9.70142 9.41704 15.50001 0.096114 0.385919 0.227607
0.57771 6.48133 10.22347 1.963756 -0.015168 -1.615595
0.84432 6.43656 15.35971 0.292190 -0.151748 -0.276904
0.84654 6.46121 12.80890 0.102227 0.012591 0.117813
9.68641 9.41953 12.97324 0.031445 0.028099 -0.158155
3.73292 6.42680 14.52199 -0.012448 0.027458 0.136684
3.96914 6.45764 11.63824 0.388799 -0.019552 0.129164
6.74978 9.40712 14.49403 0.002364 0.115451 -0.035160
6.73727 9.40733 11.49109 -0.050146 0.048364 -0.071535
3.79014 9.39638 10.41718 0.044372 -0.149271 -0.018455
3.77096 9.41370 15.44919 0.046299 -0.044349 -0.101218
6.69993 6.47213 10.46578 -0.242038 0.013418 -0.171820
6.71057 6.40646 15.57369 0.388295 0.129710 -0.908471
6.78862 6.47920 13.03248 -0.052495 0.109762 -0.456978
3.77549 9.41792 12.94562 -0.033814 -0.018419 -0.230562
8.88221 6.42985 19.00856 -0.638608 -1.033790 0.156691
9.77483 4.66571 14.37500 0.027303 0.139718 0.097884
9.59850 2.31822 11.61253 0.103246 0.047901 0.172444
9.57218 4.69470 11.62831 0.085296 -0.024975 0.224180
9.73083 2.37043 14.44636 0.123903 0.192146 -0.090111
0.87356 1.75831 14.18040 0.072235 -0.186572 0.013777
0.82919 5.26459 11.45159 -0.146722 0.053579 0.173005
0.82465 1.79886 11.51621 -0.034856 0.061334 0.089729
0.88366 5.26768 14.13212 0.062868 0.174959 0.038077
10.99623 0.56242 10.07427 0.020097 0.000117 -0.001247
11.04164 0.60795 15.77669 -0.151861 0.011887 -0.086214
2.45520 0.56904 15.73923 0.032776 -0.068781 -0.070954
2.45327 0.54320 10.05293 -0.042102 0.001812 0.006905
2.08965 3.50999 10.00064 -0.131820 -0.109814 0.095224
2.89418 3.49466 16.56699 1.622494 -0.000392 -0.561951
0.05562 3.52730 15.61694 -0.484832 0.052593 -0.074918
11.18678 3.52385 10.01468 -0.006176 0.034853 0.069553
10.85012 0.60342 12.91540 -0.017827 -0.002571 -0.002196
2.61871 0.57084 12.89185 0.023823 -0.007049 0.032346
2.01525 3.51225 12.91724 -0.104689 0.020903 0.041308
11.43582 3.51390 12.82598 -0.075529 -0.007233 0.004280
3.79894 4.66569 14.31539 0.169973 -0.021482 0.002577
3.73962 2.32493 11.56245 0.031942 -0.033572 0.092547
3.72679 4.73540 11.55711 -0.043110 0.067541 -0.039515
3.81168 2.33616 14.30962 0.108795 0.067249 -0.007243
6.71675 1.76553 14.20834 -0.014105 -0.047172 0.074564
6.72393 5.19959 11.56787 -0.010570 -0.020996 0.155918
6.72987 1.81125 11.53178 -0.000766 0.055793 0.073306
6.74736 5.25894 14.29618 -0.002549 -0.079183 -0.161484
5.11330 0.54224 10.07790 0.071429 -0.000978 -0.004164
5.09641 0.60090 15.78150 0.102509 0.043674 -0.017872
8.31944 0.61759 15.79554 0.125303 -0.007793 -0.083604
8.35734 0.54576 10.07986 -0.035917 0.003920 -0.018832
7.98464 3.50936 9.99884 0.043391 0.015778 0.052326
9.37150 3.74627 16.94691 -0.503312 -0.095017 0.917508
5.76618 3.49572 15.61515 0.581394 0.056008 -0.071435
5.30216 3.52651 9.96784 0.019543 0.001341 0.050290
4.94817 0.58125 12.90856 0.063168 -0.000478 0.030650
8.51764 0.59442 12.96228 -0.028017 -0.004075 0.004067
7.91164 3.51223 13.06191 -0.028825 0.052156 0.007352
5.48641 3.51934 12.80223 0.202541 0.046814 0.171307
9.69477 10.63533 14.30347 -0.023058 0.022900 0.141221
9.64203 8.22017 11.63782 -0.023208 -0.042580 0.132865
9.67288 10.62242 11.61980 -0.010216 0.017509 0.104228
9.69653 8.20842 14.28879 -0.040634 -0.124345 0.299701
0.84921 7.64977 14.19543 0.021207 -0.013190 0.076330
0.82110 11.16463 11.56874 0.000265 -0.069863 0.087629
0.84433 7.62792 11.49313 -0.106749 -0.048365 0.148416
0.82277 11.16766 14.23562 0.011417 -0.002572 0.105981
10.75970 6.46010 10.14152 -0.493393 -0.018866 0.188088
11.06930 6.41893 15.74987 -0.411765 0.042755 0.094909
2.43507 6.43358 15.75497 0.038714 0.068027 -0.063396
1.87611 6.47681 9.30418 -1.484826 -0.011028 0.590363
2.17799 9.41034 10.08108 -0.086561 0.103106 0.045599
2.15143 9.41084 15.76181 -0.007835 -0.023199 0.051989
11.34443 9.39981 15.75287 0.214359 -0.108005 -0.218738
11.28317 9.39847 10.09027 -0.013100 -0.035144 0.002944
10.85504 6.43778 12.90358 -0.124270 -0.007803 0.042923
2.65485 6.44180 12.89508 0.042035 -0.004148 -0.006463
1.99751 9.40583 12.90075 0.000637 -0.009577 0.056146
11.46870 9.40199 12.91608 -0.023338 0.013781 0.027264
3.78146 10.62228 14.26341 0.022144 0.025259 0.085442
3.77913 8.17791 11.59676 -0.053996 -0.031749 -0.030517
3.79767 10.60058 11.59393 0.026964 0.034704 0.084546
3.77114 8.19702 14.26709 0.048405 -0.052478 0.148859
6.74645 7.63873 14.37814 -0.148198 0.060791 -0.170931
6.74366 11.17465 11.61782 -0.000783 -0.026191 0.120703
6.73604 7.63735 11.67078 -0.020564 0.021563 0.167385
6.71616 11.16820 14.28535 -0.019386 0.031090 0.096652
5.04824 6.47230 10.17305 0.121874 -0.012547 0.185581
5.01147 6.42431 15.77900 1.282099 -0.092186 0.165569
8.42198 6.40026 15.78247 -1.189095 0.256998 0.265616
8.27887 6.48111 10.06868 -0.081009 -0.007973 -0.051528
8.03442 9.41343 10.12833 0.048624 -0.018305 0.025220
8.05916 9.42468 15.79654 -0.075517 -0.095359 -0.074072
5.39141 9.41509 15.79770 0.001307 -0.021203 0.035053
5.42617 9.38059 10.11688 -0.047243 -0.003979 -0.005810
4.99872 6.42914 12.98700 0.494999 -0.011341 0.346695
8.52744 6.43177 12.96316 -0.067724 -0.000588 0.113609
7.89146 9.41150 12.97882 -0.002027 -0.025982 0.049539
5.56295 9.39624 12.95008 -0.004223 -0.038529 0.028820
6.50442 5.39371 17.98712 -2.073182 1.311358 1.517727
3.78469 2.89937 41.56087 -2.778711 0.706404 -2.872232
2.75626 3.15963 40.49917 2.780225 -0.700917 2.865507
4.03633 9.32338 40.66599 -0.114492 -0.593719 -0.210023
4.08906 6.42920 39.67601 -0.066245 -0.658901 0.282119
5.47433 7.52095 39.92359 -0.185738 0.125424 -0.018159
4.52905 8.98819 38.22897 0.053372 0.720530 -0.370189
3.14267 7.90973 37.99151 -0.587432 0.313714 0.071836
4.58574 6.10077 37.25123 -0.005206 -0.534074 0.381948
5.97413 7.17495 37.49734 0.571048 -0.257440 -0.145596
5.01515 8.67455 35.83307 -0.018484 0.476659 -0.363741
3.63318 7.59356 35.58427 -0.539037 0.250235 0.169279
5.08639 5.79538 34.83001 0.007343 -0.475186 0.368216
6.46996 6.87129 35.08856 0.511921 -0.254891 -0.165677
5.52576 8.37305 33.42249 -0.006943 0.461189 -0.375408
4.14190 7.29689 33.16599 -0.509782 0.255424 0.158282
5.59943 5.48731 32.42885 -0.003570 -0.454921 0.388578
6.97957 6.56773 32.68135 0.487486 -0.259170 -0.156528
6.04559 8.04732 30.99845 0.009602 0.464100 -0.400813
4.65298 6.97998 30.75993 -0.479556 0.266326 0.148871
6.09766 5.14606 30.04307 0.005242 -0.430353 0.392772
7.48140 6.23098 30.25105 0.489125 -0.257731 -0.159641
6.50262 7.68634 28.56235 -0.013889 0.464736 -0.380208
5.11871 6.60030 28.36179 -0.441749 0.248058 0.163324
6.58179 4.77828 27.65443 0.072465 -0.387628 0.311498
7.95267 5.89050 27.80110 0.509544 -0.202816 -0.196605
6.83330 7.33270 26.13430 -0.116866 0.421984 -0.232853
5.52566 6.15467 25.94969 -0.442642 0.149782 0.229429
7.12574 4.46056 25.23390 0.168242 -0.348702 0.184202
8.41098 5.66977 25.35542 0.528173 -0.051547 -0.217083
7.07666 7.06098 23.73715 -0.219930 0.283852 -0.012511
5.92445 5.74494 23.53063 -0.436441 -0.060580 0.328002
7.73814 4.29557 22.78713 0.221513 -0.283390 0.050403
8.87100 5.62952 22.96253 0.442231 0.279733 -0.402451
7.33165 6.93861 21.42135 -0.518050 0.413738 0.283658
6.35066 5.51874 21.16861 -2.524200 -0.347782 0.559674
8.11619 4.53718 19.70505 -1.519393 -0.829647 0.961928
9.25572 5.10049 21.05489 -2.259564 0.644269 -2.246637
3.68296 8.23746 40.66589 -0.273192 1.019644 0.782679
4.37770 7.47734 39.67781 0.589780 -0.872659 0.141753
4.19761 7.95852 38.24651 -0.466760 0.497980 0.147865
4.91740 7.13739 37.23390 0.284399 -0.435104 0.306948
4.69074 7.63245 35.84937 -0.305552 0.439030 -0.096774
5.41188 6.83744 34.82010 0.335053 -0.439285 0.153054
5.20019 7.33047 33.43462 -0.379752 0.465383 -0.097014
5.92034 6.53154 32.41244 0.462319 -0.497351 0.116758
5.71445 7.00693 31.02165 -0.478501 0.500206 -0.105582
6.41749 6.19069 30.00206 0.475560 -0.524440 0.126271
6.18423 6.64278 28.60835 -0.400817 0.481714 -0.135877
6.88497 5.82779 27.58079 0.167705 -0.477290 0.285409
6.58470 6.26886 26.19746 -0.016603 0.530839 -0.203499
7.34923 5.53163 25.15297 -0.329050 -0.629502 0.618235
6.95799 5.96923 23.79966 0.325500 0.885398 0.003465
7.82953 5.38966 22.75112 -0.968410 -1.194950 1.169791
7.29380 5.85123 21.47070 -0.574355 1.685374 0.801466
8.04790 5.37175 20.43072 8.623782 -2.189045 -3.696988
5.05293 6.13431 19.01004 2.350953 -1.146941 -1.747585
8.80775 8.16281 19.95784 0.373192 1.873249 0.137356
10.28260 10.72647 18.74936 -0.166868 -0.261256 -0.389204
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total drift: 0.070748 -0.061704 0.331703
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1184.0368708179 eV
energy without entropy= -1184.0749822610 energy(sigma->0) = -1184.04957463
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volume of typ 1: 3.4 %
volume of typ 2: 1.9 %
volume of typ 3: 0.1 %
volume of typ 4: 0.5 %
volume of typ 5: 0.2 %