vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.07.19 00:38:29
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 95
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 0.77 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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 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 N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 = 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.063 0.998 0.253- 4 2.36 100 2.36 29 2.36 5 2.36
2 0.288 0.843 0.460- 63 1.38 35 2.18 3 2.57
3 0.242 0.972 0.403- 156 1.67 10 1.68 63 1.88 99 1.95 32 2.05 35 2.18 2 2.57 39 2.58
4 2.65
4 0.188 0.998 0.306- 10 2.01 8 2.35 32 2.35 1 2.36 33 2.36 3 2.65
5 0.063 0.123 0.200- 1 2.36 9 2.36
6 0.189 0.724 0.724-
7 0.063 0.123 0.412- 102 1.50 8 2.35 104 2.35 18 2.44
8 0.188 0.123 0.359- 102 0.88 10 1.16 12 2.35 4 2.35 39 2.35 7 2.35
9 0.063 0.248 0.253- 160 0.98 108 2.36 12 2.36 5 2.36 13 2.36
10 0.234 0.064 0.368- 8 1.16 3 1.68 102 1.75 99 1.78 39 1.90 4 2.01
11 0.852 0.308 0.430- 111 1.26 112 2.47 115 2.54 18 2.56
12 0.188 0.248 0.306- 75 2.02 16 2.35 8 2.35 41 2.36 9 2.36
13 0.063 0.373 0.200- 9 2.36 17 2.36 27 2.55
14 0.198 0.126 0.118- 161 1.71
15 0.063 0.373 0.412- 75 1.92 16 2.35 112 2.35 83 2.59
16 0.188 0.373 0.359- 75 1.25 20 2.35 12 2.35 47 2.35 15 2.35
17 0.063 0.498 0.253- 62 2.21 20 2.36 116 2.36 13 2.36 21 2.36
18 0.916 0.170 0.388- 104 1.09 103 1.83 7 2.44 108 2.46 11 2.56
19 0.722 0.708 0.092-
20 0.188 0.498 0.306- 16 2.35 24 2.35 17 2.36 49 2.36
21 0.063 0.623 0.200- 62 2.34 25 2.36 17 2.36
22 0.472 0.622 0.588- 126 1.20
23 0.063 0.623 0.412- 83 1.38 123 1.49 91 2.01 120 2.35 24 2.35
24 0.188 0.623 0.359- 123 1.01 83 2.31 20 2.35 28 2.35 23 2.35 55 2.35
25 0.063 0.748 0.253- 28 2.36 124 2.36 29 2.36 21 2.36
26 0.595 0.092 0.272- 65 1.59 131 1.70 69 2.00 68 2.20 73 2.50 66 2.51
27 0.209 0.349 0.154- 45 2.02 13 2.55 58 2.63
28 0.188 0.748 0.306- 24 2.35 32 2.35 25 2.36 57 2.36 123 2.62
29 0.063 0.873 0.200- 1 2.36 25 2.36
30 0.011 0.931 0.942-
31 0.063 0.873 0.412- 32 2.35 128 2.35
32 0.188 0.873 0.359- 3 2.05 4 2.35 28 2.35 31 2.35 63 2.35
33 0.313 0.998 0.253- 4 2.36 36 2.36 37 2.36 61 2.36
34 0.708 0.711 0.364- 88 1.38 92 1.63 119 2.43 96 2.51
35 0.369 0.955 0.439- 63 1.67 99 1.93 2 2.18 3 2.18 86 2.29 64 2.64
36 0.438 0.998 0.306- 40 2.35 64 2.35 33 2.36 65 2.36
37 0.313 0.123 0.200- 155 1.45 41 2.36 33 2.36
38 0.843 0.637 0.205- 117 0.51 62 2.08 121 2.17 113 2.51
39 0.313 0.123 0.412- 99 1.15 86 1.28 10 1.90 8 2.35 40 2.35 3 2.58
40 0.438 0.123 0.359- 86 1.66 99 2.13 36 2.35 44 2.35 39 2.35 71 2.35
41 0.313 0.248 0.253- 155 1.56 44 2.36 12 2.36 45 2.36 37 2.36
42 0.011 0.297 0.890- 70 2.58
43 0.990 0.122 0.768- 110 1.19 50 2.33
44 0.438 0.248 0.306- 74 1.95 48 2.35 40 2.35 73 2.36 41 2.36
45 0.313 0.373 0.200- 141 1.96 27 2.02 49 2.36 41 2.36
46 0.859 0.544 0.020-
47 0.313 0.373 0.412- 16 2.35 48 2.35
48 0.438 0.373 0.359- 44 2.35 52 2.35 47 2.35 79 2.35 74 2.66
49 0.313 0.498 0.253- 141 1.88 52 2.36 20 2.36 53 2.36 45 2.36
50 0.865 0.073 0.811- 43 2.33 90 2.37 110 2.52
51 0.375 0.379 0.983-
52 0.438 0.498 0.306- 48 2.35 56 2.35 49 2.36 81 2.36
53 0.313 0.623 0.200- 141 2.11 57 2.36 49 2.36
54 0.803 0.077 0.654- 114 0.80 67 2.57
55 0.313 0.623 0.412- 24 2.35 56 2.35
56 0.438 0.623 0.359- 52 2.35 60 2.35 55 2.35 87 2.35
57 0.313 0.748 0.253- 28 2.36 60 2.36 53 2.36 61 2.36
58 0.138 0.494 0.120- 27 2.63
59 0.750 0.127 0.010- 82 2.50
60 0.438 0.748 0.306- 154 1.25 64 2.35 56 2.35 89 2.36 57 2.36
61 0.313 0.873 0.200- 33 2.36 57 2.36
62 0.938 0.544 0.221- 38 2.08 113 2.20 17 2.21 116 2.32 117 2.33 21 2.34
63 0.313 0.873 0.412- 2 1.38 35 1.67 3 1.88 32 2.35 64 2.35
64 0.438 0.873 0.359- 36 2.35 60 2.35 63 2.35 95 2.35 35 2.64
65 0.563 0.998 0.253- 131 0.30 26 1.59 66 2.09 68 2.36 36 2.36 93 2.36 69 2.36
66 0.658 0.951 0.305- 68 0.87 131 1.85 96 1.90 65 2.09 26 2.51
67 0.743 0.018 0.568- 54 2.57
68 0.688 0.998 0.306- 66 0.87 131 2.19 26 2.20 96 2.35 72 2.35 97 2.36 65 2.36
69 0.563 0.123 0.200- 26 2.00 65 2.36 73 2.36
70 0.027 0.277 0.989- 42 2.58
71 0.563 0.123 0.412- 40 2.35 72 2.35 86 2.66
72 0.688 0.123 0.359- 68 2.35 76 2.35 71 2.35 103 2.35
73 0.563 0.248 0.253- 74 1.60 44 2.36 76 2.36 69 2.36 77 2.36 26 2.50
74 0.561 0.280 0.312- 73 1.60 44 1.95 76 2.02 48 2.66
75 0.145 0.307 0.372- 16 1.25 15 1.92 12 2.02
76 0.688 0.248 0.306- 74 2.02 72 2.35 80 2.35 73 2.36 105 2.36
77 0.563 0.373 0.200- 118 1.36 81 2.36 73 2.36
78 0.385 0.893 0.774-
79 0.563 0.373 0.412- 48 2.35 80 2.35
80 0.688 0.373 0.359- 115 1.44 84 2.35 76 2.35 111 2.35 79 2.35
81 0.563 0.498 0.253- 52 2.36 84 2.36 77 2.36 85 2.36
82 0.689 0.275 0.992- 144 1.12 59 2.50
83 0.094 0.539 0.408- 23 1.38 91 1.82 123 1.95 24 2.31 15 2.59
84 0.688 0.498 0.306- 80 2.35 88 2.35 81 2.36 113 2.36 115 2.54
85 0.563 0.623 0.200- 81 2.36 89 2.36
86 0.392 0.096 0.415- 99 1.13 39 1.28 40 1.66 35 2.29 71 2.66
87 0.563 0.623 0.412- 56 2.35 88 2.35
88 0.688 0.623 0.359- 34 1.38 84 2.35 92 2.35 87 2.35 119 2.35
89 0.563 0.748 0.253- 60 2.36 92 2.36 85 2.36 93 2.36
90 0.860 0.932 0.773- 50 2.37
91 0.976 0.526 0.407- 83 1.82 23 2.01 120 2.01
92 0.688 0.748 0.306- 34 1.63 88 2.35 96 2.35 89 2.36 121 2.36
93 0.563 0.873 0.200- 65 2.36 89 2.36
94 0.810 0.363 0.126- 109 1.91
95 0.563 0.873 0.412- 64 2.35 96 2.35
96 0.688 0.873 0.359- 66 1.90 68 2.35 92 2.35 95 2.35 127 2.35 34 2.51
97 0.813 0.998 0.253- 68 2.36 100 2.36 101 2.36 125 2.36
98 0.106 0.036 0.503-
99 0.337 0.056 0.399- 86 1.13 39 1.15 156 1.65 10 1.78 35 1.93 3 1.95 40 2.13
100 0.938 0.998 0.306- 104 2.35 128 2.35 1 2.36 97 2.36
101 0.813 0.123 0.200- 97 2.36 105 2.36
102 0.145 0.134 0.381- 8 0.88 7 1.50 10 1.75
103 0.813 0.123 0.412- 18 1.83 72 2.35 104 2.35
104 0.938 0.123 0.359- 18 1.09 100 2.35 108 2.35 103 2.35 7 2.35
105 0.813 0.248 0.253- 76 2.36 108 2.36 101 2.36 109 2.36
106 0.883 0.626 0.731- 159 1.42
107 0.707 0.290 0.688-
108 0.938 0.248 0.306- 104 2.35 112 2.35 105 2.36 9 2.36 18 2.46
109 0.813 0.373 0.200- 94 1.91 105 2.36 113 2.36 118 2.59
110 0.971 0.191 0.785- 43 1.19 50 2.52
111 0.813 0.373 0.412- 11 1.26 115 1.57 137 1.66 80 2.35 112 2.35
112 0.938 0.373 0.359- 108 2.35 116 2.35 111 2.35 15 2.35 115 2.43 11 2.47
113 0.813 0.498 0.253- 62 2.20 84 2.36 116 2.36 109 2.36 117 2.36 38 2.51
114 0.841 0.040 0.654- 54 0.80 147 1.59
115 0.781 0.388 0.355- 80 1.44 111 1.57 112 2.43 11 2.54 84 2.54
116 0.938 0.498 0.306- 62 2.32 112 2.35 120 2.35 113 2.36 17 2.36
117 0.813 0.623 0.200- 38 0.51 62 2.33 113 2.36 121 2.36
118 0.647 0.384 0.184- 77 1.36 109 2.59
119 0.813 0.623 0.412- 88 2.35 120 2.35 34 2.43
120 0.938 0.623 0.359- 136 1.68 91 2.01 124 2.35 116 2.35 23 2.35 119 2.35
121 0.813 0.748 0.253- 163 1.58 38 2.17 124 2.36 92 2.36 125 2.36 117 2.36
122 0.473 0.952 0.618- 143 0.45 142 1.81
123 0.145 0.648 0.385- 24 1.01 23 1.49 83 1.95 28 2.62
124 0.938 0.748 0.306- 136 0.89 128 2.35 120 2.35 25 2.36 121 2.36
125 0.813 0.873 0.200- 97 2.36 121 2.36
126 0.397 0.605 0.595- 22 1.20
127 0.813 0.873 0.412- 96 2.35 128 2.35
128 0.938 0.873 0.359- 100 2.35 124 2.35 31 2.35 127 2.35
129 0.874 0.374 0.537-
130 0.408 0.049 0.010-
131 0.566 0.986 0.262- 65 0.30 26 1.70 66 1.85 68 2.19
132 0.351 0.112 0.116- 161 1.13
133 0.461 0.744 0.740- 135 0.53
134 0.595 0.028 0.504-
135 0.491 0.740 0.750- 133 0.53
136 0.966 0.718 0.331- 124 0.89 120 1.68
137 0.828 0.454 0.454- 111 1.66
138 0.010 0.569 0.937-
139 0.271 0.616 0.539-
140 0.308 0.553 0.699-
141 0.279 0.493 0.184- 49 1.88 45 1.96 53 2.11
142 0.567 0.902 0.587- 158 0.85 122 1.81
143 0.445 0.957 0.612- 122 0.45
144 0.746 0.265 0.018- 82 1.12
145 0.049 0.651 0.892-
146 0.445 0.798 0.956-
147 0.845 0.940 0.670- 114 1.59
148 0.524 0.748 0.010-
149 0.731 0.229 0.141-
150 0.925 0.282 0.827-
151 0.488 0.442 0.064-
152 0.394 0.769 0.139-
153 0.095 0.705 0.658-
154 0.441 0.806 0.272- 60 1.25
155 0.347 0.212 0.201- 37 1.45 41 1.56
156 0.331 0.964 0.366- 99 1.65 3 1.67
157 0.363 0.978 0.947-
158 0.610 0.903 0.608- 142 0.85
159 0.928 0.574 0.693- 106 1.42
160 0.034 0.291 0.275- 9 0.98
161 0.301 0.157 0.134- 132 1.13 14 1.71
162 0.289 0.048 0.762-
163 0.722 0.763 0.226- 121 1.58
164 0.104 0.577 0.501-
165 0.517 0.833 0.679-
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple tetragonal cell.
ALAT = 15.3262000000
C/A-ratio = 1.6858229698
Lattice vectors:
A1 = ( 15.3262000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.3262000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 25.8372600000)
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 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple 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 constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 6068.9762
direct lattice vectors reciprocal lattice vectors
15.326200000 0.000000000 0.000000000 0.065247746 0.000000000 0.000000000
0.000000000 15.326200000 0.000000000 0.000000000 0.065247746 0.000000000
0.000000000 0.000000000 25.837260000 0.000000000 0.000000000 0.038703794
length of vectors
15.326200000 15.326200000 25.837260000 0.065247746 0.065247746 0.038703794
position of ions in fractional coordinates (direct lattice)
0.063181850 0.998319430 0.253309680
0.287714380 0.842692510 0.460021590
0.241618740 0.971851240 0.402663220
0.188181850 0.998319430 0.306496070
0.063181850 0.123319430 0.199883460
0.189324780 0.723833770 0.724460510
0.063181850 0.123319430 0.411995900
0.188181850 0.123319430 0.359229550
0.063181850 0.248319430 0.253309680
0.233594590 0.064370000 0.367951190
0.851825790 0.307525900 0.429941070
0.188181850 0.248319430 0.306496070
0.063181850 0.373319430 0.199883460
0.198081090 0.125615530 0.117782730
0.063181850 0.373319430 0.411995900
0.188181850 0.373319430 0.359229550
0.063181850 0.498319430 0.253309680
0.915885300 0.169709730 0.388394190
0.721876540 0.707535410 0.091706920
0.188181850 0.498319430 0.306496070
0.063181850 0.623319430 0.199883460
0.472311670 0.621796880 0.587978360
0.063181850 0.623319430 0.411995900
0.188181850 0.623319430 0.359229550
0.063181850 0.748319430 0.253309680
0.595446060 0.091826510 0.272326700
0.208561950 0.348612690 0.154392780
0.188181850 0.748319430 0.306496070
0.063181850 0.873319430 0.199883460
0.011006250 0.931410350 0.942190690
0.063181850 0.873319430 0.411995900
0.188181850 0.873319430 0.359229550
0.313181850 0.998319430 0.253309680
0.708022910 0.710710120 0.364373440
0.368920180 0.954512080 0.439309370
0.438181850 0.998319430 0.306496070
0.313181850 0.123319430 0.199883460
0.842696480 0.636984920 0.204714150
0.313181850 0.123319430 0.411995900
0.438181850 0.123319430 0.359229550
0.313181850 0.248319430 0.253309680
0.010918520 0.296810130 0.890055340
0.989765160 0.121544420 0.768012350
0.438181850 0.248319430 0.306496070
0.313181850 0.373319430 0.199883460
0.858842500 0.543565810 0.019606400
0.313181850 0.373319430 0.411995900
0.438181850 0.373319430 0.359229550
0.313181850 0.498319430 0.253309680
0.865058750 0.073293670 0.810963960
0.375373110 0.379082370 0.982792020
0.438181850 0.498319430 0.306496070
0.313181850 0.623319430 0.199883460
0.803123520 0.076519220 0.654337090
0.313181850 0.623319430 0.411995900
0.438181850 0.623319430 0.359229550
0.313181850 0.748319430 0.253309680
0.138475280 0.493821810 0.119709270
0.749630070 0.127318720 0.010417690
0.438181850 0.748319430 0.306496070
0.313181850 0.873319430 0.199883460
0.937691960 0.543948860 0.220771070
0.313181850 0.873319430 0.411995900
0.438181850 0.873319430 0.359229550
0.563181850 0.998319430 0.253309680
0.657584250 0.950505140 0.304549720
0.743090720 0.017659100 0.568239260
0.688181850 0.998319430 0.306496070
0.563181850 0.123319430 0.199883460
0.026894840 0.276709510 0.988806490
0.563181850 0.123319430 0.411995900
0.688181850 0.123319430 0.359229550
0.563181850 0.248319430 0.253309680
0.560871950 0.279643420 0.312367980
0.145105120 0.307074000 0.371571610
0.688181850 0.248319430 0.306496070
0.563181850 0.373319430 0.199883460
0.384678600 0.893372870 0.774139300
0.563181850 0.373319430 0.411995900
0.688181850 0.373319430 0.359229550
0.563181850 0.498319430 0.253309680
0.688775000 0.275012900 0.991676300
0.093737820 0.539126140 0.407790970
0.688181850 0.498319430 0.306496070
0.563181850 0.623319430 0.199883460
0.392081800 0.096211440 0.415181220
0.563181850 0.623319430 0.411995900
0.688181850 0.623319430 0.359229550
0.563181850 0.748319430 0.253309680
0.859863620 0.932227110 0.773142090
0.975597010 0.526089210 0.406661920
0.688181850 0.748319430 0.306496070
0.563181850 0.873319430 0.199883460
0.809910100 0.362751580 0.126432460
0.563181850 0.873319430 0.411995900
0.688181850 0.873319430 0.359229550
0.813181850 0.998319430 0.253309680
0.106012030 0.035560660 0.502509470
0.337012860 0.055595980 0.399100510
0.938181850 0.998319430 0.306496070
0.813181850 0.123319430 0.199883460
0.145196620 0.133695950 0.380878000
0.813181850 0.123319430 0.411995900
0.938181850 0.123319430 0.359229550
0.813181850 0.248319430 0.253309680
0.882818080 0.625522430 0.730757130
0.707154600 0.290097110 0.688253710
0.938181850 0.248319430 0.306496070
0.813181850 0.373319430 0.199883460
0.971284970 0.191171970 0.785303870
0.813181850 0.373319430 0.411995900
0.938181850 0.373319430 0.359229550
0.813181850 0.498319430 0.253309680
0.841026420 0.040284170 0.653898790
0.780662620 0.387707690 0.355111740
0.938181850 0.498319430 0.306496070
0.813181850 0.623319430 0.199883460
0.647044370 0.383677160 0.183722230
0.813181850 0.623319430 0.411995900
0.938181850 0.623319430 0.359229550
0.813181850 0.748319430 0.253309680
0.472856050 0.951774070 0.617516740
0.145225950 0.648416510 0.384586100
0.938181850 0.748319430 0.306496070
0.813181850 0.873319430 0.199883460
0.396702120 0.604912230 0.594576520
0.813181850 0.873319430 0.411995900
0.938181850 0.873319430 0.359229550
0.874487790 0.373902730 0.536531370
0.407941540 0.049358480 0.009987530
0.566291920 0.986364800 0.262494940
0.350580490 0.111823040 0.116463000
0.460663680 0.744284430 0.740392930
0.594702580 0.028144710 0.503504340
0.491216740 0.739895470 0.749982280
0.966053370 0.718456790 0.331044420
0.827757150 0.454211450 0.453865580
0.010464420 0.568755530 0.936902590
0.270522110 0.615685580 0.538615570
0.308390720 0.552602380 0.698744190
0.278522170 0.493203670 0.183620020
0.567288740 0.901965470 0.587229380
0.445440530 0.956627360 0.611834510
0.746150960 0.265260600 0.018095270
0.049341270 0.650558380 0.892224090
0.445493020 0.798291200 0.956084340
0.844597730 0.939822930 0.669721200
0.523765010 0.747683290 0.009547580
0.730990140 0.229074470 0.140606080
0.925252310 0.282435310 0.826924820
0.487718050 0.442070280 0.064444390
0.394035890 0.769158960 0.139452230
0.095248820 0.705380960 0.658111890
0.441367300 0.806099760 0.272214550
0.347145060 0.211746370 0.200502910
0.330935090 0.964096090 0.366009700
0.362827110 0.977723990 0.946600860
0.609660990 0.902892280 0.608399070
0.927828490 0.574399630 0.693453880
0.034074910 0.291332820 0.275217020
0.301376470 0.157368570 0.134334520
0.289081700 0.047743790 0.762006400
0.721903860 0.763223870 0.225950400
0.104051810 0.577098390 0.500895090
0.517489920 0.833078250 0.679453800
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.065247746 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.038703794 0.000000000 0.000000000 1.000000000
Length of vectors
0.065247746 0.065247746 0.038703794
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 384
number of dos NEDOS = 301 number of ions NIONS = 165
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 806400
max r-space proj IRMAX = 2543 max aug-charges IRDMAX= 4642
dimension x,y,z NGX = 80 NGY = 80 NGZ = 126
dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 252
support grid NGXF= 160 NGYF= 160 NGZF= 252
ions per type = 130 4 8 1 22
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.68, 8.11 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 17.36, 16.21 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.99 24.99 42.13*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; 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= -0.537E-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 12.01 14.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 5.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.75 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 603.0000 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 = 0.65E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 36.78 248.21
Fermi-wavevector in a.u.,A,eV,Ry = 0.758244 1.432873 7.822445 0.574933
Thomas-Fermi vector in A = 1.856771
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 82
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 : 6068.98
direct lattice vectors reciprocal lattice vectors
15.326200000 0.000000000 0.000000000 0.065247746 0.000000000 0.000000000
0.000000000 15.326200000 0.000000000 0.000000000 0.065247746 0.000000000
0.000000000 0.000000000 25.837260000 0.000000000 0.000000000 0.038703794
length of vectors
15.326200000 15.326200000 25.837260000 0.065247746 0.065247746 0.038703794
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.06318185 0.99831943 0.25330968
0.28771438 0.84269251 0.46002159
0.24161874 0.97185124 0.40266322
0.18818185 0.99831943 0.30649607
0.06318185 0.12331943 0.19988346
0.18932478 0.72383377 0.72446051
0.06318185 0.12331943 0.41199590
0.18818185 0.12331943 0.35922955
0.06318185 0.24831943 0.25330968
0.23359459 0.06437000 0.36795119
0.85182579 0.30752590 0.42994107
0.18818185 0.24831943 0.30649607
0.06318185 0.37331943 0.19988346
0.19808109 0.12561553 0.11778273
0.06318185 0.37331943 0.41199590
0.18818185 0.37331943 0.35922955
0.06318185 0.49831943 0.25330968
0.91588530 0.16970973 0.38839419
0.72187654 0.70753541 0.09170692
0.18818185 0.49831943 0.30649607
0.06318185 0.62331943 0.19988346
0.47231167 0.62179688 0.58797836
0.06318185 0.62331943 0.41199590
0.18818185 0.62331943 0.35922955
0.06318185 0.74831943 0.25330968
0.59544606 0.09182651 0.27232670
0.20856195 0.34861269 0.15439278
0.18818185 0.74831943 0.30649607
0.06318185 0.87331943 0.19988346
0.01100625 0.93141035 0.94219069
0.06318185 0.87331943 0.41199590
0.18818185 0.87331943 0.35922955
0.31318185 0.99831943 0.25330968
0.70802291 0.71071012 0.36437344
0.36892018 0.95451208 0.43930937
0.43818185 0.99831943 0.30649607
0.31318185 0.12331943 0.19988346
0.84269648 0.63698492 0.20471415
0.31318185 0.12331943 0.41199590
0.43818185 0.12331943 0.35922955
0.31318185 0.24831943 0.25330968
0.01091852 0.29681013 0.89005534
0.98976516 0.12154442 0.76801235
0.43818185 0.24831943 0.30649607
0.31318185 0.37331943 0.19988346
0.85884250 0.54356581 0.01960640
0.31318185 0.37331943 0.41199590
0.43818185 0.37331943 0.35922955
0.31318185 0.49831943 0.25330968
0.86505875 0.07329367 0.81096396
0.37537311 0.37908237 0.98279202
0.43818185 0.49831943 0.30649607
0.31318185 0.62331943 0.19988346
0.80312352 0.07651922 0.65433709
0.31318185 0.62331943 0.41199590
0.43818185 0.62331943 0.35922955
0.31318185 0.74831943 0.25330968
0.13847528 0.49382181 0.11970927
0.74963007 0.12731872 0.01041769
0.43818185 0.74831943 0.30649607
0.31318185 0.87331943 0.19988346
0.93769196 0.54394886 0.22077107
0.31318185 0.87331943 0.41199590
0.43818185 0.87331943 0.35922955
0.56318185 0.99831943 0.25330968
0.65758425 0.95050514 0.30454972
0.74309072 0.01765910 0.56823926
0.68818185 0.99831943 0.30649607
0.56318185 0.12331943 0.19988346
0.02689484 0.27670951 0.98880649
0.56318185 0.12331943 0.41199590
0.68818185 0.12331943 0.35922955
0.56318185 0.24831943 0.25330968
0.56087195 0.27964342 0.31236798
0.14510512 0.30707400 0.37157161
0.68818185 0.24831943 0.30649607
0.56318185 0.37331943 0.19988346
0.38467860 0.89337287 0.77413930
0.56318185 0.37331943 0.41199590
0.68818185 0.37331943 0.35922955
0.56318185 0.49831943 0.25330968
0.68877500 0.27501290 0.99167630
0.09373782 0.53912614 0.40779097
0.68818185 0.49831943 0.30649607
0.56318185 0.62331943 0.19988346
0.39208180 0.09621144 0.41518122
0.56318185 0.62331943 0.41199590
0.68818185 0.62331943 0.35922955
0.56318185 0.74831943 0.25330968
0.85986362 0.93222711 0.77314209
0.97559701 0.52608921 0.40666192
0.68818185 0.74831943 0.30649607
0.56318185 0.87331943 0.19988346
0.80991010 0.36275158 0.12643246
0.56318185 0.87331943 0.41199590
0.68818185 0.87331943 0.35922955
0.81318185 0.99831943 0.25330968
0.10601203 0.03556066 0.50250947
0.33701286 0.05559598 0.39910051
0.93818185 0.99831943 0.30649607
0.81318185 0.12331943 0.19988346
0.14519662 0.13369595 0.38087800
0.81318185 0.12331943 0.41199590
0.93818185 0.12331943 0.35922955
0.81318185 0.24831943 0.25330968
0.88281808 0.62552243 0.73075713
0.70715460 0.29009711 0.68825371
0.93818185 0.24831943 0.30649607
0.81318185 0.37331943 0.19988346
0.97128497 0.19117197 0.78530387
0.81318185 0.37331943 0.41199590
0.93818185 0.37331943 0.35922955
0.81318185 0.49831943 0.25330968
0.84102642 0.04028417 0.65389879
0.78066262 0.38770769 0.35511174
0.93818185 0.49831943 0.30649607
0.81318185 0.62331943 0.19988346
0.64704437 0.38367716 0.18372223
0.81318185 0.62331943 0.41199590
0.93818185 0.62331943 0.35922955
0.81318185 0.74831943 0.25330968
0.47285605 0.95177407 0.61751674
0.14522595 0.64841651 0.38458610
0.93818185 0.74831943 0.30649607
0.81318185 0.87331943 0.19988346
0.39670212 0.60491223 0.59457652
0.81318185 0.87331943 0.41199590
0.93818185 0.87331943 0.35922955
0.87448779 0.37390273 0.53653137
0.40794154 0.04935848 0.00998753
0.56629192 0.98636480 0.26249494
0.35058049 0.11182304 0.11646300
0.46066368 0.74428443 0.74039293
0.59470258 0.02814471 0.50350434
0.49121674 0.73989547 0.74998228
0.96605337 0.71845679 0.33104442
0.82775715 0.45421145 0.45386558
0.01046442 0.56875553 0.93690259
0.27052211 0.61568558 0.53861557
0.30839072 0.55260238 0.69874419
0.27852217 0.49320367 0.18362002
0.56728874 0.90196547 0.58722938
0.44544053 0.95662736 0.61183451
0.74615096 0.26526060 0.01809527
0.04934127 0.65055838 0.89222409
0.44549302 0.79829120 0.95608434
0.84459773 0.93982293 0.66972120
0.52376501 0.74768329 0.00954758
0.73099014 0.22907447 0.14060608
0.92525231 0.28243531 0.82692482
0.48771805 0.44207028 0.06444439
0.39403589 0.76915896 0.13945223
0.09524882 0.70538096 0.65811189
0.44136730 0.80609976 0.27221455
0.34714506 0.21174637 0.20050291
0.33093509 0.96409609 0.36600970
0.36282711 0.97772399 0.94660086
0.60966099 0.90289228 0.60839907
0.92782849 0.57439963 0.69345388
0.03407491 0.29133282 0.27521702
0.30137647 0.15736857 0.13433452
0.28908170 0.04774379 0.76200640
0.72190386 0.76322387 0.22595040
0.10405181 0.57709839 0.50089509
0.51748992 0.83307825 0.67945380
position of ions in cartesian coordinates (Angst):
0.96833767 15.30044325 6.54482806
4.40956813 12.91527395 11.88569743
3.70309713 14.89478647 10.40371431
2.88411267 15.30044325 7.91901865
0.96833767 1.89001825 5.16444093
2.90162944 11.09362113 18.71807456
0.96833767 1.89001825 10.64484519
2.88411267 1.89001825 9.28150728
0.96833767 3.80579325 6.54482806
3.58011741 0.98654749 9.50685056
13.05525242 4.71320345 11.10849921
2.88411267 3.80579325 7.91901865
0.96833767 5.72156825 5.16444093
3.03583040 1.92520874 3.04318302
0.96833767 5.72156825 10.64484519
2.88411267 5.72156825 9.28150728
0.96833767 7.63734325 6.54482806
14.03704128 2.60100526 10.03504167
11.06362423 10.84382920 2.36945554
2.88411267 7.63734325 7.91901865
0.96833767 9.55311825 5.16444093
7.23874312 9.52978334 15.19174976
0.96833767 9.55311825 10.64484519
2.88411267 9.55311825 9.28150728
0.96833767 11.46889325 6.54482806
9.12592540 1.40735146 7.03617575
3.19646216 5.34290781 3.98908640
2.88411267 11.46889325 7.91901865
0.96833767 13.38466825 5.16444093
0.16868399 14.27498131 24.34362583
0.96833767 13.38466825 10.64484519
2.88411267 13.38466825 9.28150728
4.79988767 15.30044325 6.54482806
10.85130072 10.89248544 9.41441131
5.65414446 14.62904304 11.35055041
6.71566267 15.30044325 7.91901865
4.79988767 1.89001825 5.16444093
12.91533479 9.76255828 5.28925272
4.79988767 1.89001825 10.64484519
6.71566267 1.89001825 9.28150728
4.79988767 3.80579325 6.54482806
0.16733942 4.54897141 22.99659123
15.16933880 1.86281409 19.84333477
6.71566267 3.80579325 7.91901865
4.79988767 5.72156825 5.16444093
13.16279192 8.33079832 0.50657565
4.79988767 5.72156825 10.64484519
6.71566267 5.72156825 9.28150728
4.79988767 7.63734325 6.54482806
13.25806341 1.12331345 20.95308669
5.75304336 5.80989222 25.39265295
6.71566267 7.63734325 7.91901865
4.79988767 9.55311825 5.16444093
12.30883169 1.17274887 16.90627752
4.79988767 9.55311825 10.64484519
6.71566267 9.55311825 9.28150728
4.79988767 11.46889325 6.54482806
2.12229984 7.56841182 3.09295953
11.48898038 1.95131217 0.26916457
6.71566267 11.46889325 7.91901865
4.79988767 13.38466825 5.16444093
14.37125452 8.33666902 5.70411954
4.79988767 13.38466825 10.64484519
6.71566267 13.38466825 9.28150728
8.63143767 15.30044325 6.54482806
10.07826773 14.56763188 7.86873030
11.38875699 0.27064690 14.68174550
10.54721267 15.30044325 7.91901865
8.63143767 1.89001825 5.16444093
0.41219570 4.24090529 25.54805037
8.63143767 1.89001825 10.64484519
10.54721267 1.89001825 9.28150728
8.63143767 3.80579325 6.54482806
8.59603568 4.28587098 8.07073271
2.22391009 4.70627754 9.60039230
10.54721267 3.80579325 7.91901865
8.63143767 5.72156825 5.16444093
5.89566116 13.69201128 20.00163837
8.63143767 5.72156825 10.64484519
10.54721267 5.72156825 9.28150728
8.63143767 7.63734325 6.54482806
10.55630340 4.21490271 25.62219840
1.43664458 8.26275505 10.53620132
10.54721267 7.63734325 7.91901865
8.63143767 9.55311825 5.16444093
6.00912408 1.47455577 10.72714513
8.63143767 9.55311825 10.64484519
10.54721267 9.55311825 9.28150728
8.63143767 11.46889325 6.54482806
13.17844181 14.28749913 19.97587320
14.95219489 8.06294845 10.50702976
10.54721267 11.46889325 7.91901865
8.63143767 13.38466825 5.16444093
12.41284417 5.55960327 3.26666834
8.63143767 13.38466825 10.64484519
10.54721267 13.38466825 9.28150728
12.46298767 15.30044325 6.54482806
1.62476157 0.54500979 12.98346783
5.16512649 0.85207511 10.31166364
14.37876267 15.30044325 7.91901865
12.46298767 1.89001825 5.16444093
2.22531244 2.04905087 9.84084391
12.46298767 1.89001825 10.64484519
14.37876267 1.89001825 9.28150728
12.46298767 3.80579325 6.54482806
13.53024646 9.58688187 18.88076196
10.83799283 4.44608633 17.78259005
14.37876267 3.80579325 7.91901865
12.46298767 5.72156825 5.16444093
14.88610771 2.92993985 20.29010027
12.46298767 5.72156825 10.64484519
14.37876267 5.72156825 9.28150728
12.46298767 7.63734325 6.54482806
12.88973912 0.61740325 16.89495305
11.96459145 5.94208560 9.17511436
14.37876267 7.63734325 7.91901865
12.46298767 9.55311825 5.16444093
9.91673142 5.88031289 4.74687902
12.46298767 9.55311825 10.64484519
14.37876267 9.55311825 9.28150728
12.46298767 11.46889325 6.54482806
7.24708639 14.58707975 15.95494057
2.22576195 9.93776112 9.93665106
14.37876267 11.46889325 7.91901865
12.46298767 13.38466825 5.16444093
6.07993603 9.27100582 15.36222814
12.46298767 13.38466825 10.64484519
14.37876267 13.38466825 9.28150728
13.40257477 5.73050802 13.86250050
6.25219363 0.75647794 0.25805041
8.67910322 15.11722420 6.78215001
5.37306671 1.71382228 3.00908481
7.06022369 11.40705203 19.12972463
9.11453068 0.43135145 13.00917254
7.52848600 11.33978595 19.37748716
14.80592716 11.01121245 8.55328075
12.68637163 6.96133552 11.72664300
0.16037979 8.71686100 24.20699581
4.14607596 9.43612034 13.91635052
4.72645785 8.46929460 18.05363531
4.26868648 7.55893809 4.74423820
8.69438069 13.82370319 15.17239817
6.82691065 14.66146224 15.80812731
11.43565884 4.06543701 0.46753220
0.75621417 9.97058784 23.05262579
6.82771512 12.23477059 24.70259967
12.94447373 14.40391419 17.30376077
8.02732730 11.45914364 0.24668331
11.20330108 3.51084114 3.63287585
14.18060195 4.32866005 21.36547157
7.47486438 6.77525753 1.66506646
6.03907286 11.78828405 3.60306352
1.45980247 10.81080967 17.00380801
6.76448351 12.35444614 7.03327810
5.32041462 3.24526722 5.18044582
5.07197738 14.77592949 9.45668778
5.56076085 14.98479342 24.45757254
9.34378626 13.83790766 15.71936496
14.22008500 8.80336361 17.91694820
0.52223889 4.46502507 7.11085370
4.61895605 2.41186218 3.47083592
4.43052395 0.73173087 19.68815748
11.06404294 11.69732168 5.83793923
1.59471885 8.84472534 12.94175667
7.93115401 12.76792388 17.55522449
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 110025
maximum and minimum number of plane-waves per node : 110025 110025
maximum number of plane-waves: 110025
maximum index in each direction:
IXMAX= 24 IYMAX= 24 IZMAX= 42
IXMIN= -24 IYMIN= -24 IZMIN= -42
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 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 180 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 561054. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 18415. kBytes
fftplans : 76588. kBytes
grid : 207646. kBytes
one-center: 506. kBytes
wavefun : 227899. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 49 NGZ = 85
(NGX =160 NGY =160 NGZ =252)
gives a total of 204085 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 603.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2409
Maximum index for augmentation-charges 1645 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.097
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 2x 2x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.5518256E+04 (-0.1838120E+05)
number of electron 603.0000000 magnetization
augmentation part 603.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -59507.60207598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -948.13027619
PAW double counting = 13962.34956374 -11688.35915097
entropy T*S EENTRO = -0.00921808
eigenvalues EBANDS = -904.35785592
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5518.25615316 eV
energy without entropy = 5518.26537124 energy(sigma->0) = 5518.25922585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1095
total energy-change (2. order) :-0.3697492E+04 (-0.3530779E+04)
number of electron 603.0000000 magnetization
augmentation part 603.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -59507.60207598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -948.13027619
PAW double counting = 13962.34956374 -11688.35915097
entropy T*S EENTRO = -0.01018721
eigenvalues EBANDS = -4601.84885245
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1820.76418750 eV
energy without entropy = 1820.77437471 energy(sigma->0) = 1820.76758324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1230
total energy-change (2. order) :-0.6690433E+03 (-0.6461335E+03)
number of electron 603.0000000 magnetization
augmentation part 603.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -59507.60207598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -948.13027619
PAW double counting = 13962.34956374 -11688.35915097
entropy T*S EENTRO = -0.00411728
eigenvalues EBANDS = -5270.89822233
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1151.72088754 eV
energy without entropy = 1151.72500483 energy(sigma->0) = 1151.72225997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1149
total energy-change (2. order) :-0.5271040E+02 (-0.5134530E+02)
number of electron 603.0000000 magnetization
augmentation part 603.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -59507.60207598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -948.13027619
PAW double counting = 13962.34956374 -11688.35915097
entropy T*S EENTRO = -0.10238075
eigenvalues EBANDS = -5323.51036062
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1099.01048580 eV
energy without entropy = 1099.11286655 energy(sigma->0) = 1099.04461271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1194
total energy-change (2. order) :-0.3163664E+01 (-0.3116633E+01)
number of electron 602.9999909 magnetization
augmentation part -31.8116736 magnetization
Broyden mixing:
rms(total) = 0.46091E+03 rms(broyden)= 0.46091E+03
rms(prec ) = 0.46095E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -59507.60207598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -948.13027619
PAW double counting = 13962.34956374 -11688.35915097
entropy T*S EENTRO = -0.10431933
eigenvalues EBANDS = -5326.67208569
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1095.84682215 eV
energy without entropy = 1095.95114148 energy(sigma->0) = 1095.88159526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1278
total energy-change (2. order) :-0.7707243E+02 (-0.3840475E+03)
number of electron 602.9999878 magnetization
augmentation part -26.6306327 magnetization
Broyden mixing:
rms(total) = 0.18329E+03 rms(broyden)= 0.18329E+03
rms(prec ) = 0.18371E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6397
1.6397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -62029.34453687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -903.32700419
PAW double counting = 18284939.35753023-18282703.82439740
entropy T*S EENTRO = -0.01541421
eigenvalues EBANDS = -2888.43695526
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1018.77438886 eV
energy without entropy = 1018.78980307 energy(sigma->0) = 1018.77952693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1326
total energy-change (2. order) :-0.3589481E+04 (-0.5268529E+04)
number of electron 602.9999976 magnetization
augmentation part -26.2364811 magnetization
Broyden mixing:
rms(total) = 0.18690E+03 rms(broyden)= 0.18690E+03
rms(prec ) = 0.18829E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8575
1.6594 0.0556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -55507.13308549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -876.04495704
PAW double counting = 48843176.21714206-48840957.13318806
entropy T*S EENTRO = 0.03494485
eigenvalues EBANDS = -13011.01312999
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2570.70710711 eV
energy without entropy = -2570.74205196 energy(sigma->0) = -2570.71875539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.8172880E+03 (-0.8367525E+03)
number of electron 602.9999969 magnetization
augmentation part -30.5025895 magnetization
Broyden mixing:
rms(total) = 0.19920E+03 rms(broyden)= 0.19920E+03
rms(prec ) = 0.20097E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5820
1.6336 0.0562 0.0562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -55557.44522245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -876.07020693
PAW double counting = 48729179.19549549-48726960.02547356
entropy T*S EENTRO = 0.01573954
eigenvalues EBANDS = -13778.03060867
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3387.99511002 eV
energy without entropy = -3388.01084956 energy(sigma->0) = -3388.00035653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1014
total energy-change (2. order) : 0.1172728E+04 (-0.7986939E+02)
number of electron 602.9999962 magnetization
augmentation part -30.0104224 magnetization
Broyden mixing:
rms(total) = 0.19174E+03 rms(broyden)= 0.19174E+03
rms(prec ) = 0.19319E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5200
1.6301 0.1470 0.1515 0.1515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -56148.10110681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -870.55889616
PAW double counting = 46443824.68134542-46441610.73859470
entropy T*S EENTRO = -0.01942104
eigenvalues EBANDS = -12014.89513881
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2215.26664554 eV
energy without entropy = -2215.24722450 energy(sigma->0) = -2215.26017186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) :-0.8547144E+03 (-0.2997142E+02)
number of electron 602.9999950 magnetization
augmentation part -31.4192603 magnetization
Broyden mixing:
rms(total) = 0.20048E+03 rms(broyden)= 0.20048E+03
rms(prec ) = 0.20202E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5433
1.6377 0.2462 0.3197 0.3197 0.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -55353.74898969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -882.26102626
PAW double counting = 47845143.44155227-47842920.27625126
entropy T*S EENTRO = -0.01283976
eigenvalues EBANDS = -13661.48865168
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3069.98103982 eV
energy without entropy = -3069.96820007 energy(sigma->0) = -3069.97675990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1086
total energy-change (2. order) :-0.1361429E+04 (-0.4451054E+02)
number of electron 602.9999895 magnetization
augmentation part -33.2544760 magnetization
Broyden mixing:
rms(total) = 0.21185E+03 rms(broyden)= 0.21185E+03
rms(prec ) = 0.21367E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4884
1.6419 0.2677 0.3445 0.3445 0.1659 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -54433.34838570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -887.81735162
PAW double counting = 50124507.17981425-50122277.06062040
entropy T*S EENTRO = 0.02879218
eigenvalues EBANDS = -15944.75790933
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4431.41049405 eV
energy without entropy = -4431.43928624 energy(sigma->0) = -4431.42009145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1221
total energy-change (2. order) :-0.6657704E+02 (-0.1138223E+02)
number of electron 602.9999901 magnetization
augmentation part -32.8710893 magnetization
Broyden mixing:
rms(total) = 0.21587E+03 rms(broyden)= 0.21587E+03
rms(prec ) = 0.21769E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4954
1.6696 0.2977 0.3718 0.3718 0.2292 0.2640 0.2640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -54370.98647724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -889.01343468
PAW double counting = 50096594.98243526-50094364.97022402
entropy T*S EENTRO = 0.03264590
eigenvalues EBANDS = -16072.39764696
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4497.98753517 eV
energy without entropy = -4498.02018108 energy(sigma->0) = -4497.99841714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.5242995E+03 (-0.4441164E+01)
number of electron 602.9999900 magnetization
augmentation part -33.0627224 magnetization
Broyden mixing:
rms(total) = 0.21823E+03 rms(broyden)= 0.21823E+03
rms(prec ) = 0.22021E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5308
1.6614 0.4789 0.4789 0.3435 0.3435 0.3412 0.3412 0.2581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -54171.45476455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -888.86984827
PAW double counting = 50802808.38211196-50800577.21838901
entropy T*S EENTRO = 0.00921905
eigenvalues EBANDS = -16797.50055525
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5022.28705951 eV
energy without entropy = -5022.29627856 energy(sigma->0) = -5022.29013253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) : 0.2263139E+03 (-0.7965902E+01)
number of electron 602.9999919 magnetization
augmentation part -33.3828510 magnetization
Broyden mixing:
rms(total) = 0.22024E+03 rms(broyden)= 0.22024E+03
rms(prec ) = 0.22231E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5640
1.6662 0.5527 0.5527 0.3538 0.4718 0.4718 0.3685 0.3685 0.2703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -54499.11331207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -886.66215035
PAW double counting = 50036537.63502372-50034308.56045152
entropy T*S EENTRO = -0.01896867
eigenvalues EBANDS = -16243.61843594
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4795.97312826 eV
energy without entropy = -4795.95415959 energy(sigma->0) = -4795.96680537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1122
total energy-change (2. order) :-0.7119756E+02 (-0.3210738E+01)
number of electron 602.9999920 magnetization
augmentation part -33.3858869 magnetization
Broyden mixing:
rms(total) = 0.22218E+03 rms(broyden)= 0.22218E+03
rms(prec ) = 0.22425E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4813
1.6651 0.4385 0.4385 0.3449 0.3449 0.2678 0.3453 0.3453 0.3114 0.3114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -54451.60178588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -887.01626156
PAW double counting = 50120115.24829181-50117885.84264083
entropy T*S EENTRO = -0.00898617
eigenvalues EBANDS = -16362.31447291
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4867.17068897 eV
energy without entropy = -4867.16170281 energy(sigma->0) = -4867.16769359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1275
total energy-change (2. order) : 0.3273815E+03 (-0.1407650E+01)
number of electron 602.9999954 magnetization
augmentation part -33.0465445 magnetization
Broyden mixing:
rms(total) = 0.22429E+03 rms(broyden)= 0.22429E+03
rms(prec ) = 0.22629E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4420
1.6653 0.4473 0.4473 0.3197 0.3197 0.3452 0.3452 0.2679 0.3483 0.3483
0.0078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -54711.39889736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -884.58233651
PAW double counting = 49673735.79298978-49671508.25975192
entropy T*S EENTRO = 0.02980124
eigenvalues EBANDS = -15775.73612513
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4539.78915333 eV
energy without entropy = -4539.81895457 energy(sigma->0) = -4539.79908708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.1273897E+02 (-0.3295477E+00)
number of electron 602.9999939 magnetization
augmentation part -32.7576461 magnetization
Broyden mixing:
rms(total) = 0.21673E+03 rms(broyden)= 0.21673E+03
rms(prec ) = 0.21879E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5024
1.6728 0.5237 0.5237 0.3610 0.4758 0.4758 0.4150 0.4150 0.3990 0.3990
0.2753 0.0929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -54728.91904800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -884.51443933
PAW double counting = 49531971.26898036-49529743.13214725
entropy T*S EENTRO = -0.00800273
eigenvalues EBANDS = -15746.11069128
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4527.05018166 eV
energy without entropy = -4527.04217893 energy(sigma->0) = -4527.04751408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3571694E+03 (-0.2019822E+02)
number of electron 602.9999954 magnetization
augmentation part -34.0698374 magnetization
Broyden mixing:
rms(total) = 0.22796E+03 rms(broyden)= 0.22796E+03
rms(prec ) = 0.22997E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5413
1.6684 0.6447 0.6519 0.6519 0.3716 0.5014 0.5014 0.4198 0.4198 0.4151
0.4151 0.2788 0.0969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -54176.58674095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -893.53328737
PAW double counting = 52002781.86691780-52000552.82634765
entropy T*S EENTRO = 0.00584943
eigenvalues EBANDS = -16647.51113929
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4884.21958147 eV
energy without entropy = -4884.22543090 energy(sigma->0) = -4884.22153128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1113
total energy-change (2. order) : 0.2199557E+03 (-0.2913029E+01)
number of electron 602.9999956 magnetization
augmentation part -34.0828141 magnetization
Broyden mixing:
rms(total) = 0.22559E+03 rms(broyden)= 0.22559E+03
rms(prec ) = 0.22758E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5684
1.6493 0.7751 0.7751 0.6373 0.6373 0.3690 0.5091 0.5091 0.4480 0.4480
0.4110 0.4110 0.2804 0.0972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -54338.62901624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -892.59187899
PAW double counting = 51448313.81250276-51446086.02031083
entropy T*S EENTRO = 0.01490367
eigenvalues EBANDS = -16265.21527972
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4664.26391279 eV
energy without entropy = -4664.27881646 energy(sigma->0) = -4664.26888068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1023
total energy-change (2. order) :-0.4783059E+04 (-0.1229239E+03)
number of electron 602.9999905 magnetization
augmentation part -35.6486372 magnetization
Broyden mixing:
rms(total) = 0.24457E+03 rms(broyden)= 0.24457E+03
rms(prec ) = 0.24720E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6018
1.6423 0.9512 0.9512 0.7496 0.7496 0.3693 0.5809 0.5809 0.4818 0.4818
0.4223 0.4223 0.2734 0.2734 0.0973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -51646.29793105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -877.55648912
PAW double counting = 59550407.20505768-59548158.22226100
entropy T*S EENTRO = -0.01350882
eigenvalues EBANDS = -23776.80314800
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9447.32311374 eV
energy without entropy = -9447.30960492 energy(sigma->0) = -9447.31861080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1041
total energy-change (2. order) :-0.4789793E+05 (-0.3438481E+05)
number of electron 602.9999889 magnetization
augmentation part -37.1156237 magnetization
Broyden mixing:
rms(total) = 0.14908E+04 rms(broyden)= 0.14908E+04
rms(prec ) = 0.14913E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5653
1.6426 0.9538 0.9538 0.7509 0.7509 0.3693 0.5828 0.5828 0.4824 0.4824
0.4228 0.4228 0.2749 0.2749 0.0973 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -47525.28419559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -710.39322402
PAW double counting = 80532321.81819239-80530122.04240318
entropy T*S EENTRO = -0.06164323
eigenvalues EBANDS = -75913.65434064
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57345.25244770 eV
energy without entropy = -57345.19080447 energy(sigma->0) = -57345.23189995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 804
total energy-change (2. order) :-0.8301764E+05 (-0.1207385E+06)
number of electron 602.9999866 magnetization
augmentation part -34.3830944 magnetization
Broyden mixing:
rms(total) = 0.19526E+04 rms(broyden)= 0.19526E+04
rms(prec ) = 0.19530E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5320
1.6426 0.9537 0.9537 0.7507 0.7507 0.3693 0.5827 0.5827 0.4823 0.4823
0.4227 0.4227 0.2748 0.2748 0.0973 0.0001 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -47431.35617967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -699.64942374
PAW double counting = 81224837.08642635-81222707.82365662
entropy T*S EENTRO = 0.01753370
eigenvalues EBANDS = -158965.53010311
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140362.89023653 eV
energy without entropy = -140362.90777023 energy(sigma->0) = -140362.89608110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1232167E+06 (-0.1230092E+05)
number of electron 602.9999909 magnetization
augmentation part -34.5852589 magnetization
Broyden mixing:
rms(total) = 0.39855E+03 rms(broyden)= 0.39855E+03
rms(prec ) = 0.40052E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5023
1.6421 0.9534 0.9534 0.7504 0.7504 0.3693 0.5825 0.5825 0.4820 0.4820
0.4225 0.4225 0.2742 0.2742 0.0973 0.0010 0.0010 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -47473.82678232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -698.67672671
PAW double counting = 80936615.15661718-80933020.83922121
entropy T*S EENTRO = -0.00093667
eigenvalues EBANDS = -37172.33334177
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17146.15522494 eV
energy without entropy = -17146.15428826 energy(sigma->0) = -17146.15491271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 798
total energy-change (2. order) :-0.9972213E+05 (-0.7951130E+05)
number of electron 602.9690575 magnetization
augmentation part -34.1180598 magnetization
Broyden mixing:
rms(total) = 0.19334E+04 rms(broyden)= 0.19334E+04
rms(prec ) = 0.19338E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4759
1.6421 0.9534 0.9534 0.7504 0.7504 0.3693 0.5824 0.5824 0.4820 0.4820
0.4225 0.4225 0.2742 0.2742 0.0973 0.0012 0.0012 0.0004 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -47660.55332349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -718.13670651
PAW double counting = 79404608.65676405-79402808.65152723
entropy T*S EENTRO = -0.02567692
eigenvalues EBANDS = -134893.94371458
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116868.28901813 eV
energy without entropy = -116868.26334120 energy(sigma->0) = -116868.28045915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1491
total energy-change (2. order) :-0.2222507E+06 (-0.1581283E+06)
number of electron 603.0021663 magnetization
augmentation part -39.8047542 magnetization
Broyden mixing:
rms(total) = 0.23214E+04 rms(broyden)= 0.23214E+04
rms(prec ) = 0.23218E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4525
1.6424 0.9541 0.9541 0.7508 0.7508 0.3693 0.5829 0.5829 0.4822 0.4822
0.4227 0.4227 0.2746 0.2746 0.0973 0.0019 0.0019 0.0009 0.0007 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -47646.95444393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -712.89770221
PAW double counting = 79485538.93716551-79502034.01184131
entropy T*S EENTRO = 0.00928825
eigenvalues EBANDS = -338868.44592780
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339118.99829492 eV
energy without entropy = -339119.00758318 energy(sigma->0) = -339119.00139101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.3087796E+06 (-0.1406085E+05)
number of electron 603.0001066 magnetization
augmentation part -39.0367663 magnetization
Broyden mixing:
rms(total) = 0.19833E+04 rms(broyden)= 0.19833E+04
rms(prec ) = 0.19838E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4314
1.6412 0.9557 0.9557 0.7515 0.7515 0.3693 0.5837 0.5837 0.4824 0.4824
0.4225 0.4225 0.2741 0.2741 0.0973 0.0076 0.0018 0.0008 0.0004 0.0004
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -47622.58983030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -705.36736363
PAW double counting = 79671962.36179797-79669737.21874417
entropy T*S EENTRO = -0.02333760
eigenvalues EBANDS = -48840.91770894
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30339.39002010 eV
energy without entropy = -30339.36668251 energy(sigma->0) = -30339.38224091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 807
total energy-change (2. order) :-0.9846975E+05 (-0.9353576E+05)
number of electron 603.0023169 magnetization
augmentation part -38.2513601 magnetization
Broyden mixing:
rms(total) = 0.14966E+04 rms(broyden)= 0.14966E+04
rms(prec ) = 0.14972E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4118
1.6415 0.9552 0.9552 0.7494 0.7494 0.3693 0.5832 0.5832 0.4811 0.4811
0.4218 0.4218 0.2740 0.2740 0.0973 0.0090 0.0090 0.0024 0.0003 0.0003
0.0006 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -47177.93220776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -674.18914001
PAW double counting = 82740499.57547894-82738266.60921466
entropy T*S EENTRO = 0.02567256
eigenvalues EBANDS = -147794.37910517
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128809.14334955 eV
energy without entropy = -128809.16902211 energy(sigma->0) = -128809.15190707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1314
total energy-change (2. order) : 0.1074798E+06 (-0.2059502E+04)
number of electron 602.9987546 magnetization
augmentation part -41.1985472 magnetization
Broyden mixing:
rms(total) = 0.18355E+04 rms(broyden)= 0.18355E+04
rms(prec ) = 0.18360E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3940
1.6406 0.9553 0.9553 0.7488 0.7488 0.3693 0.5830 0.5830 0.4817 0.4817
0.4214 0.4214 0.2725 0.2725 0.0973 0.0113 0.0113 0.0025 0.0023 0.0006
0.0003 0.0003 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -47328.88392950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -690.79016665
PAW double counting = 81701947.31021477-81699744.13223742
entropy T*S EENTRO = 0.01474136
eigenvalues EBANDS = -40117.23490327
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21329.35111414 eV
energy without entropy = -21329.36585550 energy(sigma->0) = -21329.35602793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1143
total energy-change (2. order) : 0.7652563E+03 (-0.1456973E+04)
number of electron 602.9999198 magnetization
augmentation part -40.8379866 magnetization
Broyden mixing:
rms(total) = 0.37791E+03 rms(broyden)= 0.37791E+03
rms(prec ) = 0.38047E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3775
1.6398 0.9534 0.9534 0.7470 0.7470 0.3693 0.5814 0.5814 0.4810 0.4810
0.4209 0.4209 0.2739 0.2661 0.0973 0.0180 0.0180 0.0039 0.0025 0.0015
0.0009 0.0006 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -47307.25549365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -689.68137212
PAW double counting = 81982442.51207800-81980210.52187783
entropy T*S EENTRO = -0.01398107
eigenvalues EBANDS = -39403.49933745
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20564.09481755 eV
energy without entropy = -20564.08083648 energy(sigma->0) = -20564.09015720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1209
total energy-change (2. order) :-0.1056159E+05 (-0.7264382E+04)
number of electron 629.2961981 magnetization
augmentation part -34.9330878 magnetization
Broyden mixing:
rms(total) = 0.48382E+03 rms(broyden)= 0.48381E+03
rms(prec ) = 0.48588E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3659
1.6405 0.9558 0.9558 0.7501 0.7501 0.5832 0.5832 0.3693 0.4809 0.4809
0.4210 0.4210 0.2717 0.2717 0.0973 0.0367 0.0337 0.0337 0.0056 0.0026
0.0017 0.0009 0.0006 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -50334.59147451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -840.18349948
PAW double counting = 63432153.81722889-63430293.32166645
entropy T*S EENTRO = -0.03832844
eigenvalues EBANDS = -46415.73594901
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31125.68852243 eV
energy without entropy = -31125.65019399 energy(sigma->0) = -31125.67574628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1170
total energy-change (2. order) : 0.9895998E+04 (-0.4568039E+03)
number of electron 614.6860529 magnetization
augmentation part -28.3407478 magnetization
Broyden mixing:
rms(total) = 0.26575E+03 rms(broyden)= 0.26574E+03
rms(prec ) = 0.26868E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3587
1.6407 0.9569 0.9569 0.7544 0.7544 0.5828 0.5828 0.3693 0.4794 0.4794
0.4198 0.4198 0.2746 0.2635 0.0973 0.0940 0.0758 0.0758 0.0373 0.0057
0.0026 0.0017 0.0009 0.0006 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -52498.03173102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -821.76040197
PAW double counting = 55276233.15112787-55273988.05498710
entropy T*S EENTRO = -0.04086589
eigenvalues EBANDS = -34759.31867013
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21229.69036167 eV
energy without entropy = -21229.64949579 energy(sigma->0) = -21229.67673971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 993
total energy-change (2. order) :-0.7647287E+05 (-0.1262314E+04)
number of electron 608.5847223 magnetization
augmentation part -35.4637204 magnetization
Broyden mixing:
rms(total) = 0.63585E+03 rms(broyden)= 0.63584E+03
rms(prec ) = 0.63714E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3484
1.6407 0.9579 0.9579 0.7543 0.7543 0.5840 0.5840 0.3693 0.4800 0.4800
0.4199 0.4199 0.2743 0.2640 0.0973 0.0768 0.0768 0.0806 0.0806 0.0412
0.0057 0.0026 0.0017 0.0009 0.0006 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -51817.13831750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -825.48942794
PAW double counting = 59089654.30632922-59087412.41443285
entropy T*S EENTRO = -0.02481426
eigenvalues EBANDS = -111906.16906702
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97702.56456378 eV
energy without entropy = -97702.53974953 energy(sigma->0) = -97702.55629237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 894
total energy-change (2. order) :-0.3000092E+06 (-0.5983457E+05)
number of electron 575.2465494 magnetization
augmentation part -36.1800177 magnetization
Broyden mixing:
rms(total) = 0.33953E+04 rms(broyden)= 0.33953E+04
rms(prec ) = 0.33955E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3359
1.6407 0.9581 0.9581 0.7544 0.7544 0.5841 0.5841 0.3693 0.4800 0.4800
0.4199 0.4199 0.2743 0.2641 0.0973 0.0743 0.0743 0.0803 0.0803 0.0413
0.0057 0.0033 0.0026 0.0017 0.0006 0.0003 0.0003 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -49862.21236205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -786.23655905
PAW double counting = 67903401.84209299-67901168.52194689
entropy T*S EENTRO = -0.03258740
eigenvalues EBANDS = -413900.97386138
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397711.77005720 eV
energy without entropy = -397711.73746981 energy(sigma->0) = -397711.75919474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 822
total energy-change (2. order) :-0.4734530E+07 (-0.3505320E+06)
number of electron 554.6545064 magnetization
augmentation part -35.9706528 magnetization
Broyden mixing:
rms(total) = 0.72655E+04 rms(broyden)= 0.72655E+04
rms(prec ) = 0.72656E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3295
1.6404 0.9582 0.9582 0.7548 0.7548 0.5840 0.5840 0.3693 0.4797 0.4797
0.4195 0.4195 0.2755 0.2600 0.1129 0.1129 0.0973 0.0976 0.0976 0.0436
0.0436 0.0057 0.0026 0.0017 0.0009 0.0006 0.0003 0.0003 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -49868.04752770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -826.52768066
PAW double counting = 67890102.96028095-67881906.38860194
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -5154348.38730718
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5132242.08208894 eV
energy without entropy = -5132242.02566998 energy(sigma->0) = -5132242.06328262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.1749185E+08 (-0.2936172E+07)
number of electron 465.8502240 magnetization
augmentation part -27.6662970 magnetization
Broyden mixing:
rms(total) = 0.13751E+05 rms(broyden)= 0.13751E+05
rms(prec ) = 0.13751E+05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3186
1.6405 0.9585 0.9585 0.7550 0.7550 0.5842 0.5842 0.3693 0.4798 0.4798
0.4196 0.4196 0.2754 0.2602 0.1132 0.1132 0.0973 0.0981 0.0981 0.0438
0.0438 0.0057 0.0026 0.0017 0.0009 0.0006 0.0003 0.0003 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -49898.38998204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -827.62078565
PAW double counting = 67887387.59326309-67885342.37968677
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -22640015.52747849
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22624092.01592227 eV
energy without entropy =-22624091.95950331 energy(sigma->0) =-22624091.99711595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 786
total energy-change (2. order) : 0.1591130E+08 (-0.4840469E+06)
number of electron 425.8737817 magnetization
augmentation part -28.1472421 magnetization
Broyden mixing:
rms(total) = 0.13239E+05 rms(broyden)= 0.13239E+05
rms(prec ) = 0.13239E+05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3115
1.6311 0.9535 0.9535 0.7497 0.7497 0.5809 0.5809 0.3693 0.4800 0.4800
0.4214 0.4214 0.2733 0.2733 0.1505 0.1397 0.1397 0.0973 0.0744 0.0744
0.0444 0.0060 0.0057 0.0026 0.0017 0.0009 0.0003 0.0003 0.0005 0.0006
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -50018.36116708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -898.33696673
PAW double counting = 67382301.62890507-67380110.90418866
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -6728673.01334443
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6712794.67801422 eV
energy without entropy = -6712794.62159526 energy(sigma->0) = -6712794.65920790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 930
total energy-change (2. order) : 0.6269770E+07 (-0.2089542E+05)
number of electron 514.5492184 magnetization
augmentation part -39.9865337 magnetization
Broyden mixing:
rms(total) = 0.51696E+03 rms(broyden)= 0.51691E+03
rms(prec ) = 0.51972E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3047
1.6171 0.9490 0.9490 0.7294 0.7294 0.5817 0.5817 0.4757 0.4757 0.3693
0.4191 0.4191 0.2792 0.1636 0.1636 0.1878 0.1523 0.1523 0.1359 0.0973
0.0577 0.0474 0.0057 0.0047 0.0026 0.0017 0.0009 0.0003 0.0003 0.0006
0.0005 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -52511.87088183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1023.96284632
PAW double counting = 54729740.57930724-54727499.26143986
entropy T*S EENTRO = -0.05641567
eigenvalues EBANDS = -456334.87059814
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443025.07770802 eV
energy without entropy = -443025.02129235 energy(sigma->0) = -443025.05890280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1425
total energy-change (2. order) :-0.3497413E+07 (-0.3790820E+07)
number of electron 597.8129119 magnetization
augmentation part -21.8093294 magnetization
Broyden mixing:
rms(total) = 0.28442E+03 rms(broyden)= 0.28441E+03
rms(prec ) = 0.28489E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3122
1.5872 0.9527 0.9527 0.7628 0.7628 0.5688 0.5688 0.4855 0.4855 0.3693
0.4114 0.4114 0.2809 0.2847 0.2847 0.2596 0.2596 0.1841 0.1111 0.0972
0.0921 0.0663 0.0464 0.0057 0.0047 0.0026 0.0017 0.0009 0.0003 0.0003
0.0006 0.0005 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -64428.65755032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -802.71343028
PAW double counting = 23166354.26503714-23164204.01819608
entropy T*S EENTRO = -0.02992351
eigenvalues EBANDS = -3941961.31000925
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3940438.09890573 eV
energy without entropy = -3940438.06898222 energy(sigma->0) = -3940438.08893122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1083
total energy-change (2. order) : 0.3906363E+07 (-0.4091669E+04)
number of electron 637.6097572 magnetization
augmentation part -24.1293200 magnetization
Broyden mixing:
rms(total) = 0.61728E+03 rms(broyden)= 0.61728E+03
rms(prec ) = 0.61778E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3075
1.5043 0.8784 0.8784 0.6621 0.6621 0.5395 0.5395 0.3693 0.4742 0.4742
0.3939 0.3939 0.4163 0.4163 0.3175 0.3175 0.2847 0.2847 0.2170 0.1155
0.0972 0.0885 0.0676 0.0464 0.0057 0.0047 0.0026 0.0017 0.0009 0.0003
0.0003 0.0006 0.0005 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -58733.79306171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -779.35774627
PAW double counting = 35167530.00221622-35165338.49513601
entropy T*S EENTRO = -0.01139317
eigenvalues EBANDS = -41358.30633495
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34075.59628932 eV
energy without entropy = -34075.58489616 energy(sigma->0) = -34075.59249160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1702552E+07 (-0.7839441E+05)
number of electron 580.4073320 magnetization
augmentation part -12.6821786 magnetization
Broyden mixing:
rms(total) = 0.94556E+03 rms(broyden)= 0.94556E+03
rms(prec ) = 0.94577E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2988
1.5042 0.8782 0.8782 0.6618 0.6618 0.5395 0.5395 0.3693 0.4742 0.4742
0.3944 0.3944 0.4163 0.4163 0.3174 0.3174 0.2846 0.2846 0.2172 0.1155
0.0972 0.0885 0.0676 0.0464 0.0057 0.0047 0.0026 0.0017 0.0009 0.0011
0.0003 0.0003 0.0000 0.0006 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -97699.51943702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.18751471
PAW double counting = 35577897.55479331-35322741.69693053
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1959145.90254281
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1736628.06785473 eV
energy without entropy = -1736628.01143577 energy(sigma->0) = -1736628.04904841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.4401032E+10 (-0.1298381E+10)
number of electron 589.8816522 magnetization
augmentation part -14.1163199 magnetization
Broyden mixing:
rms(total) = 0.54763E+03 rms(broyden)= 0.54763E+03
rms(prec ) = 0.54806E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3148
1.4594 0.9541 0.9541 0.9106 0.9106 0.3694 0.4349 0.4349 0.4969 0.4969
0.4654 0.4654 0.4294 0.4294 0.3958 0.3958 0.3209 0.2829 0.2208 0.1178
0.0972 0.0888 0.0699 0.0675 0.0464 0.0057 0.0047 0.0026 0.0017 0.0009
0.0003 0.0003 0.0000 0.0005 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -97720.64551877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.03238909
PAW double counting = 35595679.31089721-30357314.44852939
entropy T*S EENTRO = -0.05343543
eigenvalues EBANDS = ******************
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1341
total energy-change (2. order) : 0.4402727E+10 (-0.2155978E+05)
number of electron 652.5788024 magnetization
augmentation part -8.4415902 magnetization
Broyden mixing:
rms(total) = 0.31205E+03 rms(broyden)= 0.31205E+03
rms(prec ) = 0.31517E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3189
1.3382 1.1005 0.8875 0.8875 0.6726 0.6726 0.3694 0.5323 0.5323 0.5342
0.5342 0.4512 0.4512 0.3576 0.3576 0.3656 0.3656 0.3439 0.2824 0.2201
0.1248 0.0972 0.1000 0.0888 0.0675 0.0464 0.0057 0.0047 0.0026 0.0017
0.0009 0.0003 0.0003 0.0000 0.0005 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -87633.74307039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.62618591
PAW double counting = 24405575.27492596-24403734.64350314
entropy T*S EENTRO = -0.03587340
eigenvalues EBANDS = -20818.10616006
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41903.26232855 eV
energy without entropy = -41903.22645516 energy(sigma->0) = -41903.25037075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1422
total energy-change (2. order) :-0.9636387E+04 (-0.3145327E+04)
number of electron 646.8901058 magnetization
augmentation part -10.8305085 magnetization
Broyden mixing:
rms(total) = 0.48407E+03 rms(broyden)= 0.48406E+03
rms(prec ) = 0.48614E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3172
1.2940 1.0555 0.8724 0.8724 0.5769 0.5769 0.5868 0.5868 0.4556 0.3693
0.5182 0.5182 0.3593 0.3593 0.4583 0.4583 0.3678 0.3678 0.3629 0.2823
0.2182 0.1231 0.0972 0.0971 0.0888 0.0675 0.0464 0.0057 0.0047 0.0026
0.0017 0.0009 0.0003 0.0003 0.0000 0.0005 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -94497.93544764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 661.40669839
PAW double counting = 29794643.40449012-29793033.89383225
entropy T*S EENTRO = -0.00082282
eigenvalues EBANDS = -23916.99568778
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51539.64943541 eV
energy without entropy = -51539.64861260 energy(sigma->0) = -51539.64916114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1527
total energy-change (2. order) :-0.2532849E+05 (-0.3266208E+05)
number of electron 635.9134012 magnetization
augmentation part -12.5768554 magnetization
Broyden mixing:
rms(total) = 0.41377E+03 rms(broyden)= 0.41376E+03
rms(prec ) = 0.41670E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3180
1.2920 1.3042 0.9007 0.9007 0.5816 0.5816 0.5893 0.5893 0.5283 0.5283
0.3695 0.4521 0.4521 0.3663 0.3663 0.3689 0.3689 0.3525 0.2823 0.3387
0.2186 0.1233 0.1306 0.0972 0.0975 0.0889 0.0675 0.0464 0.0057 0.0047
0.0026 0.0017 0.0009 0.0003 0.0003 0.0000 0.0005 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -94568.50419591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 620.95049371
PAW double counting = 31846224.29721477-31844601.76409448
entropy T*S EENTRO = -0.01142878
eigenvalues EBANDS = -49147.47119583
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -76868.13803995 eV
energy without entropy = -76868.12661118 energy(sigma->0) = -76868.13423036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.2055192E+04 (-0.5545182E+04)
number of electron 592.5266459 magnetization
augmentation part -11.0057956 magnetization
Broyden mixing:
rms(total) = 0.12051E+04 rms(broyden)= 0.12051E+04
rms(prec ) = 0.12063E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3101
1.2927 1.3038 0.9008 0.9008 0.5811 0.5811 0.5899 0.5899 0.5284 0.5284
0.3695 0.4521 0.4521 0.3663 0.3663 0.3689 0.3689 0.3526 0.2823 0.3384
0.2186 0.1233 0.1310 0.0972 0.0975 0.0889 0.0675 0.0464 0.0057 0.0047
0.0026 0.0017 0.0013 0.0009 0.0003 0.0003 0.0000 0.0005 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -107365.67430384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1075.70286891
PAW double counting = 49026086.70846622-49024658.95899982
entropy T*S EENTRO = -0.03682995
eigenvalues EBANDS = -38665.43622045
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -78923.32985237 eV
energy without entropy = -78923.29302242 energy(sigma->0) = -78923.31757572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 789
total energy-change (2. order) :-0.3078041E+08 (-0.1339805E+05)
number of electron 615.4342605 magnetization
augmentation part -10.5349041 magnetization
Broyden mixing:
rms(total) = 0.21387E+04 rms(broyden)= 0.21387E+04
rms(prec ) = 0.21393E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3025
1.2934 1.3038 0.9009 0.9009 0.5811 0.5811 0.5899 0.5899 0.5284 0.5284
0.3695 0.4522 0.4522 0.3663 0.3663 0.3689 0.3689 0.3526 0.2823 0.3381
0.2186 0.1233 0.1304 0.0972 0.0975 0.0889 0.0675 0.0464 0.0057 0.0047
0.0026 0.0017 0.0009 0.0006 0.0006 0.0003 0.0003 0.0000 0.0005 0.0006
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -107330.79139058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1004.35898528
PAW double counting = 48979325.89622489-48977927.08386485
entropy T*S EENTRO = 0.00422337
eigenvalues EBANDS = -30819005.42488541
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30859328.67554076 eV
energy without entropy =-30859328.67976413 energy(sigma->0) =-30859328.67694855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 786
total energy-change (2. order) : 0.2754979E+08 (-0.2195066E+06)
number of electron 625.3464272 magnetization
augmentation part -11.5301591 magnetization
Broyden mixing:
rms(total) = 0.28086E+04 rms(broyden)= 0.28086E+04
rms(prec ) = 0.28091E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2954
1.2941 1.3039 0.9010 0.9010 0.5813 0.5813 0.5898 0.5898 0.5284 0.5284
0.3695 0.3663 0.3663 0.4521 0.4521 0.3688 0.3688 0.3526 0.2823 0.3381
0.2186 0.1233 0.1288 0.0972 0.0975 0.0889 0.0675 0.0464 0.0057 0.0047
0.0026 0.0020 0.0017 0.0009 0.0005 0.0003 0.0003 0.0000 0.0004 0.0005
0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -107345.54803417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1047.84077692
PAW double counting = 49003423.71380080-49002051.78106498
entropy T*S EENTRO = 0.01462799
eigenvalues EBANDS = -3269215.87075456
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3309537.26548144 eV
energy without entropy = -3309537.28010943 energy(sigma->0) = -3309537.27035743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 798
total energy-change (2. order) :-0.1611514E+09 (-0.1221003E+07)
number of electron 642.5733443 magnetization
augmentation part -11.4733180 magnetization
Broyden mixing:
rms(total) = 0.44245E+04 rms(broyden)= 0.44245E+04
rms(prec ) = 0.44249E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2886
1.2904 1.3038 0.9005 0.9005 0.5815 0.5815 0.5894 0.5894 0.5282 0.5282
0.3695 0.3663 0.3663 0.4522 0.4522 0.3689 0.3689 0.3526 0.2823 0.3389
0.2186 0.1233 0.0972 0.1302 0.0975 0.0889 0.0675 0.0464 0.0040 0.0040
0.0057 0.0047 0.0026 0.0017 0.0009 0.0005 0.0003 0.0003 0.0000 0.0003
0.0005 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -107461.05215241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1069.49059574
PAW double counting = 49111790.44769181-49110350.93821584
entropy T*S EENTRO = -0.01580834
eigenvalues EBANDS = ******************
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1158
total energy-change (2. order) :-0.8809843E+08 (-0.2517356E+09)
number of electron 611.4831971 magnetization
augmentation part -14.9335921 magnetization
Broyden mixing:
rms(total) = 0.37407E+04 rms(broyden)= 0.37407E+04
rms(prec ) = 0.37409E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2820
1.2624 1.2994 0.8972 0.8972 0.5787 0.5787 0.5910 0.5910 0.5262 0.5262
0.3696 0.4529 0.4529 0.3662 0.3662 0.3704 0.3704 0.3536 0.2823 0.3510
0.2185 0.1233 0.1389 0.0972 0.0974 0.0888 0.0675 0.0464 0.0239 0.0057
0.0047 0.0037 0.0026 0.0017 0.0009 0.0005 0.0003 0.0003 0.0003 0.0005
0.0007 0.0006 0.0006 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -107458.80381724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1109.45325650
PAW double counting = 49112008.96502541-49106651.52278681
entropy T*S EENTRO = -0.05641895
eigenvalues EBANDS = ******************
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1092
total energy-change (2. order) : 0.2522287E+09 (-0.3007582E+05)
number of electron 658.3764791 magnetization
augmentation part -12.1149437 magnetization
Broyden mixing:
rms(total) = 0.57821E+03 rms(broyden)= 0.57820E+03
rms(prec ) = 0.58074E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2555
2.2876 0.9659 0.7531 0.7531 0.5987 0.5987 0.3764 0.3764 0.3602 0.3602
0.4493 0.4493 0.2096 0.2096 0.3095 0.3095 0.2846 0.1019 0.0664 0.1099
0.0873 0.0685 0.0572 0.0465 0.0053 0.0053 0.0057 0.0045 0.0025 0.0017
0.0009 0.0005 0.0003 0.0003 0.0000 0.0008 0.0003 0.0005 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -107067.35190183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1041.38213160
PAW double counting = 48777986.48074472-48776415.67118462
entropy T*S EENTRO = -0.03470225
eigenvalues EBANDS = -290882.93391800
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -330733.76366382 eV
energy without entropy = -330733.72896157 energy(sigma->0) = -330733.75209641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1530
total energy-change (2. order) : 0.3106956E+06 (-0.4473977E+05)
number of electron 619.3044449 magnetization
augmentation part -13.9403314 magnetization
Broyden mixing:
rms(total) = 0.25323E+03 rms(broyden)= 0.25323E+03
rms(prec ) = 0.25493E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2674
2.4451 1.2812 0.7382 0.7382 0.5283 0.5283 0.3765 0.3765 0.4721 0.4721
0.3611 0.3611 0.3609 0.3609 0.2223 0.2223 0.2440 0.2440 0.1039 0.1398
0.0733 0.0882 0.0838 0.0662 0.0464 0.0055 0.0055 0.0057 0.0045 0.0025
0.0017 0.0009 0.0005 0.0003 0.0003 0.0000 0.0008 0.0003 0.0005 0.0006
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -51044.25300631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -550.96185318
PAW double counting = 40957178.63947430-40954985.80196583
entropy T*S EENTRO = -0.01193868
eigenvalues EBANDS = -35240.10764830
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20038.13177145 eV
energy without entropy = -20038.11983277 energy(sigma->0) = -20038.12779189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1449
total energy-change (2. order) : 0.4559247E+03 (-0.4867445E+04)
number of electron 611.9247188 magnetization
augmentation part -26.6801383 magnetization
Broyden mixing:
rms(total) = 0.37350E+03 rms(broyden)= 0.37350E+03
rms(prec ) = 0.37487E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2765
2.5046 1.3062 0.7763 0.7763 0.3928 0.3928 0.5186 0.5186 0.5306 0.5306
0.3717 0.3717 0.3928 0.3928 0.2203 0.2203 0.2922 0.2922 0.1982 0.1040
0.0732 0.1179 0.0881 0.0881 0.0659 0.0465 0.0055 0.0055 0.0057 0.0045
0.0025 0.0017 0.0009 0.0005 0.0003 0.0003 0.0000 0.0008 0.0003 0.0005
0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -51747.73091405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -696.14916721
PAW double counting = 44827962.98086581-44825788.48971406
entropy T*S EENTRO = 0.00225179
eigenvalues EBANDS = -33917.18554532
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19582.20705648 eV
energy without entropy = -19582.20930827 energy(sigma->0) = -19582.20780708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1407
total energy-change (2. order) : 0.1095066E+03 (-0.1142190E+04)
number of electron 608.7722172 magnetization
augmentation part -27.9180497 magnetization
Broyden mixing:
rms(total) = 0.42707E+03 rms(broyden)= 0.42707E+03
rms(prec ) = 0.42835E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2716
2.5272 1.2005 0.7889 0.7889 0.5556 0.5556 0.3978 0.3978 0.5246 0.5246
0.3634 0.3634 0.3852 0.3852 0.2909 0.2909 0.2036 0.2036 0.1593 0.1593
0.1038 0.0657 0.1088 0.1088 0.0848 0.0666 0.0454 0.0055 0.0055 0.0057
0.0044 0.0025 0.0017 0.0009 0.0005 0.0003 0.0003 0.0000 0.0008 0.0003
0.0007 0.0006 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -51731.98957899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -708.99292329
PAW double counting = 49373884.54403171-49371660.67519779
entropy T*S EENTRO = -0.03505024
eigenvalues EBANDS = -33859.91687838
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19472.70043041 eV
energy without entropy = -19472.66538017 energy(sigma->0) = -19472.68874700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1047
total energy-change (2. order) :-0.2853303E+05 (-0.3887069E+04)
number of electron 628.7879800 magnetization
augmentation part -31.2542539 magnetization
Broyden mixing:
rms(total) = 0.43145E+04 rms(broyden)= 0.43145E+04
rms(prec ) = 0.43146E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2661
2.5246 1.2049 0.7634 0.7634 0.4266 0.4266 0.5554 0.5554 0.5250 0.5250
0.3620 0.3620 0.3859 0.3859 0.2070 0.2070 0.2964 0.2964 0.1620 0.1620
0.1047 0.0629 0.1065 0.1065 0.0848 0.0666 0.0454 0.0055 0.0055 0.0057
0.0043 0.0025 0.0019 0.0017 0.0009 0.0005 0.0003 0.0003 0.0000 0.0008
0.0006 0.0006 0.0003 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -51534.00782414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -716.81287386
PAW double counting = 51545827.44101207-51543615.95342265
entropy T*S EENTRO = -0.03916999
eigenvalues EBANDS = -62570.72094036
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48005.72805237 eV
energy without entropy = -48005.68888238 energy(sigma->0) = -48005.71499571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.2121939E+05 (-0.1201605E+03)
number of electron 627.4475514 magnetization
augmentation part -30.0756207 magnetization
Broyden mixing:
rms(total) = 0.11744E+04 rms(broyden)= 0.11744E+04
rms(prec ) = 0.11750E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2272
2.5496 1.3928 0.8711 0.3559 0.5312 0.5312 0.2798 0.2798 0.2898 0.2898
0.2999 0.2999 0.1733 0.1733 0.1471 0.1471 0.0719 0.0719 0.0538 0.0538
0.0822 0.0610 0.0513 0.0058 0.0058 0.0058 0.0042 0.0025 0.0016 0.0009
0.0012 0.0005 0.0003 0.0003 0.0000 0.0008 0.0008 0.0006 0.0003 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -51504.88332651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -661.08257203
PAW double counting = 51692536.77979757-51690338.16442380
entropy T*S EENTRO = -0.08696558
eigenvalues EBANDS = -83862.05063685
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69225.12296065 eV
energy without entropy = -69225.03599507 energy(sigma->0) = -69225.09397212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 972
total energy-change (2. order) :-0.5502350E+06 (-0.1049100E+05)
number of electron 611.3695215 magnetization
augmentation part -27.8379538 magnetization
Broyden mixing:
rms(total) = 0.33868E+04 rms(broyden)= 0.33868E+04
rms(prec ) = 0.33870E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2219
2.5530 1.3952 0.8747 0.5280 0.5280 0.3542 0.2775 0.2775 0.2914 0.2914
0.2990 0.2990 0.1756 0.1756 0.1472 0.1472 0.0622 0.0622 0.0635 0.0635
0.0828 0.0601 0.0521 0.0056 0.0056 0.0053 0.0058 0.0042 0.0025 0.0009
0.0016 0.0005 0.0003 0.0003 0.0000 0.0003 0.0005 0.0008 0.0008 0.0006
0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -52410.39125914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -751.80631992
PAW double counting = 39727153.87519068-39724970.50908966
entropy T*S EENTRO = -0.00552563
eigenvalues EBANDS = -633085.63246607
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -619460.10430318 eV
energy without entropy = -619460.09877756 energy(sigma->0) = -619460.10246131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1074
total energy-change (2. order) : 0.3421808E+06 (-0.9252171E+04)
number of electron 643.7496926 magnetization
augmentation part -29.0711952 magnetization
Broyden mixing:
rms(total) = 0.82027E+03 rms(broyden)= 0.82025E+03
rms(prec ) = 0.82100E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2229
2.5394 1.5279 0.8403 0.3595 0.5185 0.5185 0.3216 0.3216 0.2809 0.2809
0.3318 0.2195 0.2195 0.2353 0.1313 0.1313 0.1062 0.1062 0.0865 0.0815
0.0475 0.0611 0.0510 0.0089 0.0089 0.0055 0.0045 0.0041 0.0026 0.0018
0.0009 0.0016 0.0005 0.0003 0.0003 0.0012 0.0008 0.0000 0.0006 0.0005
0.0004 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -52341.28775417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -756.72591473
PAW double counting = 40158744.72345276-40156517.86035770
entropy T*S EENTRO = -0.03110635
eigenvalues EBANDS = -291012.51693252
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -277279.33344616 eV
energy without entropy = -277279.30233981 energy(sigma->0) = -277279.32307738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.2309085E+06 (-0.1546470E+05)
number of electron 588.7594893 magnetization
augmentation part -33.5072482 magnetization
Broyden mixing:
rms(total) = 0.12498E+04 rms(broyden)= 0.12498E+04
rms(prec ) = 0.12503E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2248
2.5349 1.4915 0.8654 0.5135 0.5135 0.3536 0.3352 0.3352 0.3541 0.3023
0.3023 0.2880 0.2356 0.2356 0.1499 0.1499 0.1166 0.1166 0.0832 0.0832
0.0837 0.0505 0.0623 0.0502 0.0228 0.0064 0.0064 0.0058 0.0042 0.0024
0.0024 0.0016 0.0009 0.0012 0.0005 0.0003 0.0003 0.0000 0.0003 0.0005
0.0006 0.0008 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -50998.71288457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -733.92267892
PAW double counting = 45306252.68004321-45304133.78781958
entropy T*S EENTRO = -0.02437414
eigenvalues EBANDS = -523178.44342738
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -508187.84597483 eV
energy without entropy = -508187.82160069 energy(sigma->0) = -508187.83785012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 933
total energy-change (2. order) :-0.7655443E+07 (-0.2659347E+06)
number of electron 509.8384928 magnetization
augmentation part -37.3658884 magnetization
Broyden mixing:
rms(total) = 0.29064E+04 rms(broyden)= 0.29064E+04
rms(prec ) = 0.29065E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2210
2.5343 1.4964 0.8062 0.5482 0.5482 0.3539 0.2988 0.2988 0.3220 0.3220
0.3146 0.3146 0.2464 0.2464 0.1704 0.1704 0.1179 0.1179 0.0893 0.0893
0.0832 0.0504 0.0625 0.0498 0.0289 0.0099 0.0060 0.0060 0.0058 0.0041
0.0024 0.0024 0.0016 0.0009 0.0005 0.0003 0.0003 0.0010 0.0000 0.0003
0.0005 0.0006 0.0008 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -51523.65532338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -834.35551315
PAW double counting = 43089009.46487026-43086976.64421452
entropy T*S EENTRO = -0.03426684
eigenvalues EBANDS = -8177909.88640513
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8163630.74568620 eV
energy without entropy = -8163630.71141936 energy(sigma->0) = -8163630.73426392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) : 0.7964167E+07 (-0.1339219E+05)
number of electron 552.9935012 magnetization
augmentation part -14.3160895 magnetization
Broyden mixing:
rms(total) = 0.43316E+04 rms(broyden)= 0.43316E+04
rms(prec ) = 0.43317E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1899
2.3882 1.4603 0.7504 0.3528 0.3528 0.3228 0.3228 0.2596 0.2596 0.2109
0.2109 0.1017 0.1017 0.1045 0.0821 0.0703 0.0703 0.0728 0.0463 0.0112
0.0074 0.0074 0.0056 0.0056 0.0044 0.0022 0.0022 0.0013 0.0010 0.0016
0.0005 0.0009 0.0009 0.0003 0.0003 0.0008 0.0006 0.0000 0.0004 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -51596.22584191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -947.51310752
PAW double counting = 43085319.39360775-43083087.37738753
entropy T*S EENTRO = -0.05204993
eigenvalues EBANDS = -213755.86557680
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199463.27518938 eV
energy without entropy = -199463.22313945 energy(sigma->0) = -199463.25783940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.7067894E+06 (-0.2653256E+06)
number of electron 519.9416429 magnetization
augmentation part -6.2042648 magnetization
Broyden mixing:
rms(total) = 0.58348E+04 rms(broyden)= 0.58348E+04
rms(prec ) = 0.58349E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1829
2.3439 1.4603 0.6548 0.3705 0.3705 0.3113 0.3113 0.2510 0.2510 0.2118
0.2118 0.1043 0.0931 0.0931 0.0843 0.0843 0.0813 0.0720 0.0421 0.0237
0.0193 0.0193 0.0051 0.0051 0.0048 0.0044 0.0027 0.0023 0.0009 0.0016
0.0015 0.0005 0.0003 0.0003 0.0008 0.0006 0.0005 0.0004 0.0002 0.0002
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -56009.62638276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -928.28763375
PAW double counting = 23445660.40443404-23443443.45301207
entropy T*S EENTRO = -0.00245856
eigenvalues EBANDS = -916136.02829531
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -906252.62818184 eV
energy without entropy = -906252.62572329 energy(sigma->0) = -906252.62736233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 906
total energy-change (2. order) :-0.9586023E+08 (-0.6675321E+04)
number of electron 500.4655349 magnetization
augmentation part 0.6842449 magnetization
Broyden mixing:
rms(total) = 0.73102E+04 rms(broyden)= 0.73102E+04
rms(prec ) = 0.73104E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1826
2.2995 1.4444 0.6775 0.2664 0.2664 0.3887 0.3887 0.3042 0.3042 0.2702
0.2702 0.1088 0.0929 0.0929 0.0796 0.0796 0.0737 0.0716 0.0421 0.0419
0.0419 0.0238 0.0055 0.0055 0.0056 0.0056 0.0044 0.0024 0.0024 0.0016
0.0009 0.0016 0.0013 0.0005 0.0003 0.0003 0.0008 0.0008 0.0006 0.0000
0.0004 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -56228.55378684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -958.40586458
PAW double counting = 24995856.83756977-24993629.94627205
entropy T*S EENTRO = -0.05464131
eigenvalues EBANDS = -96776130.86266287
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96766486.62049133 eV
energy without entropy =-96766486.56585000 energy(sigma->0) =-96766486.60227755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1095
total energy-change (2. order) : 0.5611816E+08 (-0.1186007E+07)
number of electron 476.5913730 magnetization
augmentation part 11.1491316 magnetization
Broyden mixing:
rms(total) = 0.79828E+04 rms(broyden)= 0.79828E+04
rms(prec ) = 0.79830E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1837
2.3365 1.5445 0.7360 0.4194 0.4194 0.2727 0.2727 0.2521 0.2521 0.2479
0.2479 0.1337 0.1308 0.0973 0.0752 0.0582 0.0582 0.0584 0.0584 0.0602
0.0602 0.0365 0.0274 0.0079 0.0064 0.0058 0.0058 0.0045 0.0023 0.0023
0.0016 0.0008 0.0008 0.0005 0.0003 0.0003 0.0009 0.0009 0.0008 0.0006
0.0000 0.0003 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -57322.12356770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -967.52401033
PAW double counting = 23898562.97727627-23896348.44303070
entropy T*S EENTRO = -0.05518036
eigenvalues EBANDS = -40656860.36031300
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40648331.16365926 eV
energy without entropy =-40648331.10847890 energy(sigma->0) =-40648331.14526581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1086
total energy-change (2. order) : 0.1630601E+08 (-0.6844874E+04)
number of electron 454.0420212 magnetization
augmentation part 17.5782186 magnetization
Broyden mixing:
rms(total) = 0.74019E+04 rms(broyden)= 0.74019E+04
rms(prec ) = 0.74021E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1812
2.3368 1.5345 0.7752 0.4331 0.4331 0.2600 0.2600 0.2704 0.2704 0.2451
0.2451 0.1407 0.1132 0.1132 0.0808 0.0610 0.0610 0.0559 0.0559 0.0601
0.0491 0.0271 0.0271 0.0224 0.0076 0.0064 0.0064 0.0040 0.0045 0.0023
0.0023 0.0018 0.0007 0.0010 0.0010 0.0005 0.0008 0.0006 0.0003 0.0003
0.0002 0.0004 0.0003 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -55005.18867051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1019.16963048
PAW double counting = 35214492.15412133-35212259.07278141
entropy T*S EENTRO = -0.05368279
eigenvalues EBANDS = -24353130.75725305
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24342317.72273035 eV
energy without entropy =-24342317.66904757 energy(sigma->0) =-24342317.70483609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 993
total energy-change (2. order) : 0.2140451E+08 (-0.2685768E+07)
number of electron 441.2380311 magnetization
augmentation part 4.9473078 magnetization
Broyden mixing:
rms(total) = 0.48967E+04 rms(broyden)= 0.48967E+04
rms(prec ) = 0.48969E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1834
2.3550 1.4779 0.6606 0.4337 0.4337 0.2617 0.2617 0.1754 0.1807 0.1807
0.0977 0.0977 0.0893 0.0893 0.0907 0.0757 0.0714 0.0714 0.0465 0.0373
0.0373 0.0325 0.0317 0.0141 0.0061 0.0061 0.0043 0.0043 0.0021 0.0021
0.0018 0.0005 0.0002 0.0000 0.0011 0.0003 0.0004 0.0008 0.0008 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -55105.36607491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1059.98480855
PAW double counting = 40872364.67903625-40870136.02870174
entropy T*S EENTRO = -0.01847656
eigenvalues EBANDS = -2948479.04554164
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2937811.39940060 eV
energy without entropy = -2937811.38092404 energy(sigma->0) = -2937811.39324175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1077
total energy-change (2. order) :-0.7624653E+08 (-0.9880733E+04)
number of electron 440.3784173 magnetization
augmentation part 16.4921704 magnetization
Broyden mixing:
rms(total) = 0.66609E+04 rms(broyden)= 0.66609E+04
rms(prec ) = 0.66611E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1820
2.3570 1.5339 0.6286 0.4385 0.4385 0.2612 0.2612 0.1927 0.1927 0.1210
0.1210 0.1136 0.1136 0.0923 0.0923 0.0767 0.0767 0.0746 0.0521 0.0521
0.0480 0.0312 0.0312 0.0195 0.0116 0.0059 0.0059 0.0030 0.0040 0.0017
0.0021 0.0021 0.0010 0.0010 0.0005 0.0002 0.0000 0.0003 0.0004 0.0008
0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -54145.98846298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1134.94649579
PAW double counting = 46063573.80712963-46061338.27477417
entropy T*S EENTRO = -0.03862608
eigenvalues EBANDS = -79195895.46950594
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -79184336.54556875 eV
energy without entropy =-79184336.50694267 energy(sigma->0) =-79184336.53269339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1059
total energy-change (2. order) : 0.4027247E+08 (-0.1127855E+07)
number of electron 450.9502508 magnetization
augmentation part 6.7463924 magnetization
Broyden mixing:
rms(total) = 0.52152E+04 rms(broyden)= 0.52152E+04
rms(prec ) = 0.52155E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1821
2.4163 1.5800 0.6754 0.4459 0.4459 0.2538 0.2538 0.1884 0.1884 0.1150
0.1150 0.1041 0.1041 0.1018 0.0782 0.0782 0.0745 0.0577 0.0577 0.0566
0.0566 0.0432 0.0432 0.0345 0.0345 0.0126 0.0059 0.0059 0.0040 0.0040
0.0021 0.0021 0.0019 0.0005 0.0002 0.0000 0.0003 0.0004 0.0011 0.0009
0.0009 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -54140.90466916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1121.42085383
PAW double counting = 50075507.27317297-50073264.88863488
entropy T*S EENTRO = -0.05624182
eigenvalues EBANDS = -38923447.43183792
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38911863.06389807 eV
energy without entropy =-38911863.00765625 energy(sigma->0) =-38911863.04515080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 957
total energy-change (2. order) : 0.3854205E+08 (-0.6908016E+04)
number of electron 411.3160445 magnetization
augmentation part -4.6733171 magnetization
Broyden mixing:
rms(total) = 0.41462E+04 rms(broyden)= 0.41462E+04
rms(prec ) = 0.41464E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1828
2.4103 1.6400 0.6360 0.4502 0.4502 0.2395 0.2395 0.2257 0.2257 0.1315
0.1315 0.1130 0.1130 0.1182 0.1182 0.0745 0.0745 0.0802 0.0670 0.0670
0.0479 0.0414 0.0414 0.0304 0.0268 0.0187 0.0187 0.0058 0.0058 0.0042
0.0029 0.0023 0.0022 0.0017 0.0010 0.0010 0.0005 0.0002 0.0000 0.0003
0.0004 0.0009 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -54373.02770572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1129.50762841
PAW double counting = 53855020.49177854-53852772.83803488
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -381161.17487531
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369811.74771817 eV
energy without entropy = -369811.69129921 energy(sigma->0) = -369811.72891185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1137
total energy-change (2. order) :-0.2603697E+06 (-0.9070740E+05)
number of electron 409.9548063 magnetization
augmentation part -11.5161759 magnetization
Broyden mixing:
rms(total) = 0.57749E+04 rms(broyden)= 0.57749E+04
rms(prec ) = 0.57750E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1853
2.4149 1.7433 0.6275 0.4536 0.4536 0.2852 0.2852 0.1934 0.1934 0.1536
0.1536 0.1355 0.1355 0.1106 0.1106 0.0822 0.0844 0.0844 0.0817 0.0478
0.0672 0.0385 0.0385 0.0414 0.0361 0.0361 0.0272 0.0071 0.0055 0.0055
0.0044 0.0040 0.0017 0.0015 0.0015 0.0016 0.0016 0.0005 0.0002 0.0000
0.0003 0.0004 0.0008 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -56468.84736277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1169.74265384
PAW double counting = 57781111.03640435-57778868.42364919
entropy T*S EENTRO = -0.05638995
eigenvalues EBANDS = -639389.77801281
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -630181.44649766 eV
energy without entropy = -630181.39010771 energy(sigma->0) = -630181.42770101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1023
total energy-change (2. order) :-0.1116892E+09 (-0.4532319E+06)
number of electron 405.4135924 magnetization
augmentation part -8.2987070 magnetization
Broyden mixing:
rms(total) = 0.58956E+04 rms(broyden)= 0.58956E+04
rms(prec ) = 0.58959E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2002
2.4184 1.7673 0.6087 0.4269 0.4269 0.2810 0.2810 0.1971 0.1971 0.1574
0.1574 0.1339 0.1299 0.1299 0.0853 0.0853 0.0501 0.0369 0.0369 0.0624
0.0624 0.0594 0.0347 0.0347 0.0407 0.0363 0.0363 0.0172 0.0054 0.0054
0.0024 0.0005 0.0011 0.0011 0.0000 0.0005 0.0005 0.0002 0.0003 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -56683.38542570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1171.01791791
PAW double counting = 56364746.06538130-56362530.57400693
entropy T*S EENTRO = -0.03467037
eigenvalues EBANDS = ******************
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1191
total energy-change (2. order) : 0.1117325E+09 (-0.3257793E+05)
number of electron 387.7729056 magnetization
augmentation part -10.3434421 magnetization
Broyden mixing:
rms(total) = 0.59231E+04 rms(broyden)= 0.59231E+04
rms(prec ) = 0.59234E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2001
2.4302 1.8565 0.6108 0.4426 0.4426 0.2793 0.2793 0.1990 0.1990 0.1624
0.1624 0.1242 0.1305 0.1305 0.0827 0.0827 0.0514 0.0603 0.0603 0.0561
0.0561 0.0586 0.0461 0.0461 0.0378 0.0313 0.0313 0.0201 0.0146 0.0055
0.0055 0.0022 0.0005 0.0000 0.0009 0.0009 0.0002 0.0003 0.0005 0.0008
0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -56890.67626266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1156.67328995
PAW double counting = 54671050.20290993-54668809.72561498
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -595672.79197753
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -586875.35548758 eV
energy without entropy = -586875.29906862 energy(sigma->0) = -586875.33668126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1347
total energy-change (2. order) :-0.3804309E+08 (-0.4221976E+06)
number of electron 441.7579689 magnetization
augmentation part -8.9113830 magnetization
Broyden mixing:
rms(total) = 0.74541E+04 rms(broyden)= 0.74541E+04
rms(prec ) = 0.74544E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1985
2.4329 1.8551 0.6112 0.4412 0.4412 0.2791 0.2791 0.1815 0.1815 0.1985
0.1985 0.1283 0.1305 0.1305 0.0893 0.0893 0.0713 0.0676 0.0676 0.0715
0.0578 0.0578 0.0419 0.0419 0.0383 0.0383 0.0370 0.0307 0.0224 0.0073
0.0073 0.0032 0.0032 0.0014 0.0005 0.0000 0.0009 0.0004 0.0004 0.0008
0.0002 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -56368.75796906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1184.93222559
PAW double counting = 60888363.21185944-60886124.58142220
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -38639255.99226354
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38629966.74327333 eV
energy without entropy =-38629966.68685438 energy(sigma->0) =-38629966.72446702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1050
total energy-change (2. order) :-0.6677296E+10 (-0.9449940E+09)
number of electron 479.2310708 magnetization
augmentation part -32.5676358 magnetization
Broyden mixing:
rms(total) = 0.65614E+04 rms(broyden)= 0.65614E+04
rms(prec ) = 0.65617E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1962
2.4484 1.8499 0.5962 0.4144 0.4144 0.2978 0.2978 0.2078 0.2078 0.1577
0.1577 0.1285 0.1285 0.1362 0.1135 0.1135 0.0897 0.0897 0.0618 0.0618
0.0504 0.0504 0.0635 0.0543 0.0543 0.0501 0.0308 0.0308 0.0294 0.0209
0.0103 0.0052 0.0052 0.0025 0.0005 0.0000 0.0010 0.0010 0.0002 0.0003
0.0005 0.0005 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -57242.04268974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1104.56626885
PAW double counting = 56660194.86667074-56678435.34334447
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = ******************
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.6715475E+10 (-0.1709087E+05)
number of electron 462.1634815 magnetization
augmentation part -29.9886471 magnetization
Broyden mixing:
rms(total) = 0.36971E+04 rms(broyden)= 0.36970E+04
rms(prec ) = 0.36975E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1947
2.4491 1.8340 0.5897 0.3954 0.3954 0.3298 0.3298 0.2214 0.2214 0.1628
0.1628 0.1502 0.1502 0.1338 0.1338 0.1087 0.1087 0.0707 0.0707 0.0749
0.0749 0.0554 0.0554 0.0580 0.0347 0.0347 0.0313 0.0313 0.0292 0.0199
0.0199 0.0086 0.0051 0.0051 0.0033 0.0005 0.0010 0.0010 0.0000 0.0003
0.0004 0.0004 0.0006 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -57904.82897694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1070.24130375
PAW double counting = 56527535.77135796-56525304.31246130
entropy T*S EENTRO = -0.05641791
eigenvalues EBANDS = -459095.08413285
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451234.38676824 eV
energy without entropy = -451234.33035033 energy(sigma->0) = -451234.36796227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1083
total energy-change (2. order) : 0.3803531E+05 (-0.1689743E+06)
number of electron 479.7830895 magnetization
augmentation part -18.2908792 magnetization
Broyden mixing:
rms(total) = 0.43732E+04 rms(broyden)= 0.43732E+04
rms(prec ) = 0.43735E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1998
2.4627 2.0740 0.4622 0.3046 0.3459 0.3459 0.1862 0.2533 0.1446 0.1446
0.1515 0.1515 0.1033 0.1033 0.1027 0.1027 0.0640 0.0724 0.0724 0.0472
0.0472 0.0467 0.0397 0.0397 0.0309 0.0237 0.0237 0.0214 0.0112 0.0037
0.0037 0.0016 0.0005 0.0004 0.0001 0.0004 0.0003 0.0010 0.0009 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -57764.03220091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1091.59889392
PAW double counting = 56138101.66624557-56135863.52132934
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -421185.90366349
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413199.08109448 eV
energy without entropy = -413199.02467553 energy(sigma->0) = -413199.06228816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 870
total energy-change (2. order) :-0.7353458E+07 (-0.6745134E+04)
number of electron 468.7405064 magnetization
augmentation part -8.4949725 magnetization
Broyden mixing:
rms(total) = 0.40490E+04 rms(broyden)= 0.40490E+04
rms(prec ) = 0.40494E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2005
2.4626 2.0634 0.4544 0.3447 0.3498 0.3498 0.2229 0.2415 0.1757 0.1757
0.1547 0.1547 0.1256 0.1256 0.0962 0.0962 0.0671 0.0671 0.0808 0.0528
0.0615 0.0615 0.0437 0.0437 0.0293 0.0293 0.0247 0.0247 0.0196 0.0071
0.0027 0.0027 0.0015 0.0014 0.0005 0.0004 0.0002 0.0003 0.0005 0.0009
0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -58806.23647597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1070.15967080
PAW double counting = 59948801.05625839-59946563.04146197
entropy T*S EENTRO = -0.04618387
eigenvalues EBANDS = -7773623.18654411
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7766657.24891177 eV
energy without entropy = -7766657.20272790 energy(sigma->0) = -7766657.23351715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.3815402E+07 (-0.7554563E+05)
number of electron 490.4548706 magnetization
augmentation part -27.7574953 magnetization
Broyden mixing:
rms(total) = 0.25190E+04 rms(broyden)= 0.25190E+04
rms(prec ) = 0.25193E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2013
2.4712 2.0141 0.4474 0.3504 0.3705 0.3705 0.2468 0.2468 0.1957 0.1636
0.1636 0.1715 0.1715 0.1497 0.0988 0.0988 0.0889 0.0603 0.0812 0.0623
0.0623 0.0574 0.0574 0.0530 0.0428 0.0428 0.0251 0.0251 0.0241 0.0153
0.0097 0.0062 0.0029 0.0015 0.0016 0.0016 0.0005 0.0000 0.0004 0.0003
0.0009 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -59080.50596489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1060.19884046
PAW double counting = 61192094.64552379-61189857.10620688
entropy T*S EENTRO = -0.00122512
eigenvalues EBANDS = -3957956.81259055
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3951255.61413755 eV
energy without entropy = -3951255.61291243 energy(sigma->0) = -3951255.61372917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1083
total energy-change (2. order) : 0.3806337E+07 (-0.1644048E+05)
number of electron 571.0526939 magnetization
augmentation part -41.3215703 magnetization
Broyden mixing:
rms(total) = 0.24227E+03 rms(broyden)= 0.24221E+03
rms(prec ) = 0.24291E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2165
2.4685 2.1561 0.4677 0.4677 0.3504 0.4453 0.4004 0.4004 0.3294 0.1554
0.1554 0.1463 0.1463 0.1221 0.1164 0.1164 0.0939 0.0939 0.0889 0.0889
0.0681 0.0681 0.0813 0.0465 0.0500 0.0361 0.0361 0.0258 0.0238 0.0238
0.0159 0.0098 0.0059 0.0014 0.0020 0.0020 0.0017 0.0005 0.0001 0.0004
0.0003 0.0009 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -60809.55605260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -992.19259708
PAW double counting = 54200350.70348074-54198094.39898931
entropy T*S EENTRO = -0.04806357
eigenvalues EBANDS = -149977.49986169
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144918.62691696 eV
energy without entropy = -144918.57885339 energy(sigma->0) = -144918.61089577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 993
total energy-change (2. order) : 0.1055822E+06 (-0.5775877E+04)
number of electron 616.1536237 magnetization
augmentation part -48.4513053 magnetization
Broyden mixing:
rms(total) = 0.26174E+03 rms(broyden)= 0.26174E+03
rms(prec ) = 0.26206E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2242
2.4536 2.1401 0.5548 0.5548 0.3498 0.4545 0.3928 0.3928 0.3755 0.3755
0.1348 0.1554 0.1554 0.1448 0.1448 0.0952 0.0952 0.0976 0.0976 0.0994
0.0994 0.0789 0.0659 0.0659 0.0482 0.0496 0.0388 0.0388 0.0220 0.0220
0.0262 0.0146 0.0146 0.0048 0.0023 0.0023 0.0014 0.0005 0.0013 0.0001
0.0004 0.0003 0.0009 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -62278.17065587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -883.36153843
PAW double counting = 61065524.39418089-61063268.41615190
entropy T*S EENTRO = -0.05258442
eigenvalues EBANDS = -43035.19129915
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39336.43288232 eV
energy without entropy = -39336.38029790 energy(sigma->0) = -39336.41535418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1026
total energy-change (2. order) :-0.1137318E+05 (-0.6275144E+04)
number of electron 560.0845767 magnetization
augmentation part -47.5557571 magnetization
Broyden mixing:
rms(total) = 0.26056E+03 rms(broyden)= 0.26056E+03
rms(prec ) = 0.26079E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2165
2.4694 2.0033 0.4828 0.4828 0.3728 0.3149 0.3149 0.2232 0.2380 0.1626
0.1626 0.1552 0.1488 0.1488 0.1130 0.1130 0.0733 0.0733 0.0666 0.0666
0.0633 0.0768 0.0632 0.0632 0.0434 0.0396 0.0337 0.0337 0.0196 0.0120
0.0075 0.0075 0.0054 0.0014 0.0005 0.0011 0.0011 0.0008 0.0002 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -62882.32522537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -829.45224886
PAW double counting = 59326929.85015859-59324684.10969539
entropy T*S EENTRO = -0.02898215
eigenvalues EBANDS = -53847.90992553
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50709.61075215 eV
energy without entropy = -50709.58177000 energy(sigma->0) = -50709.60109144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 873
total energy-change (2. order) :-0.1439478E+06 (-0.2238591E+04)
number of electron 516.1827644 magnetization
augmentation part -46.6680202 magnetization
Broyden mixing:
rms(total) = 0.22391E+03 rms(broyden)= 0.22391E+03
rms(prec ) = 0.22451E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2135
2.4681 1.9972 0.5352 0.5352 0.3447 0.2297 0.2670 0.2670 0.1896 0.1896
0.1922 0.1922 0.1407 0.1072 0.1368 0.1167 0.1167 0.0722 0.0722 0.0955
0.0643 0.0520 0.0520 0.0617 0.0617 0.0418 0.0335 0.0335 0.0335 0.0192
0.0122 0.0122 0.0035 0.0020 0.0020 0.0014 0.0008 0.0009 0.0003 0.0001
0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -62814.85102760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -930.08507361
PAW double counting = 53800284.76848819-53798036.39699355
entropy T*S EENTRO = -0.02719933
eigenvalues EBANDS = -197765.22316155
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194657.44980087 eV
energy without entropy = -194657.42260154 energy(sigma->0) = -194657.44073443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.4747793E+05 (-0.2220858E+05)
number of electron 417.4009447 magnetization
augmentation part -38.8156740 magnetization
Broyden mixing:
rms(total) = 0.22302E+03 rms(broyden)= 0.22301E+03
rms(prec ) = 0.22386E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2176
2.4732 1.9999 0.5354 0.5354 0.3383 0.2902 0.2902 0.2327 0.2445 0.2445
0.2505 0.1563 0.1563 0.1572 0.1342 0.1342 0.1156 0.1156 0.0776 0.0776
0.0769 0.0638 0.0543 0.0543 0.0551 0.0551 0.0411 0.0459 0.0421 0.0421
0.0188 0.0084 0.0084 0.0039 0.0039 0.0013 0.0011 0.0006 0.0006 0.0008
0.0003 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -62334.64348291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -992.24970374
PAW double counting = 52410944.17256781-52408692.79545467
entropy T*S EENTRO = 0.00874841
eigenvalues EBANDS = -150708.37545882
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147179.51761736 eV
energy without entropy = -147179.52636577 energy(sigma->0) = -147179.52053349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.2241764E+05 (-0.3531102E+04)
number of electron 410.1551828 magnetization
augmentation part -41.4833613 magnetization
Broyden mixing:
rms(total) = 0.26775E+03 rms(broyden)= 0.26775E+03
rms(prec ) = 0.26863E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2252
2.4727 2.0073 0.5360 0.5360 0.3237 0.3237 0.3294 0.3294 0.3496 0.2834
0.2834 0.1623 0.1623 0.1543 0.1543 0.1534 0.1534 0.1498 0.0992 0.0770
0.0770 0.0749 0.0635 0.0597 0.0597 0.0510 0.0510 0.0407 0.0420 0.0343
0.0343 0.0192 0.0114 0.0114 0.0044 0.0044 0.0014 0.0005 0.0005 0.0005
0.0003 0.0010 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -61706.42667740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1121.80278277
PAW double counting = 52161786.54005096-52159531.00790628
entropy T*S EENTRO = -0.00696086
eigenvalues EBANDS = -128793.54123300
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124761.88034279 eV
energy without entropy = -124761.87338193 energy(sigma->0) = -124761.87802250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 951
total energy-change (2. order) :-0.7187608E+07 (-0.4789661E+05)
number of electron 379.1777231 magnetization
augmentation part -40.5202283 magnetization
Broyden mixing:
rms(total) = 0.30504E+03 rms(broyden)= 0.30504E+03
rms(prec ) = 0.30597E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2208
2.4727 2.0042 0.5330 0.5330 0.3424 0.3424 0.3511 0.2664 0.2664 0.2776
0.2776 0.1776 0.1776 0.1543 0.1543 0.1498 0.1498 0.1409 0.1139 0.0966
0.0758 0.0758 0.0706 0.0758 0.0625 0.0625 0.0520 0.0520 0.0413 0.0430
0.0331 0.0331 0.0208 0.0100 0.0100 0.0058 0.0033 0.0014 0.0019 0.0005
0.0010 0.0008 0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -61590.66270395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1128.55655297
PAW double counting = 52894841.49204784-52892586.58069754
entropy T*S EENTRO = 0.03535444
eigenvalues EBANDS = -7316510.41615132
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7312370.32353694 eV
energy without entropy = -7312370.35889138 energy(sigma->0) = -7312370.33532176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 825
total energy-change (2. order) : 0.4435466E+07 (-0.3588948E+04)
number of electron 410.3168999 magnetization
augmentation part -47.4780659 magnetization
Broyden mixing:
rms(total) = 0.34090E+03 rms(broyden)= 0.34090E+03
rms(prec ) = 0.34195E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2064
2.2410 1.8271 0.5489 0.3629 0.2803 0.2803 0.2757 0.2757 0.2168 0.2168
0.1790 0.1790 0.1704 0.1704 0.1572 0.1560 0.0838 0.0838 0.0926 0.0720
0.0470 0.0470 0.0486 0.0486 0.0419 0.0419 0.0370 0.0267 0.0187 0.0079
0.0070 0.0052 0.0052 0.0011 0.0011 0.0005 0.0009 0.0003 0.0008 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -61724.16509618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1161.54385047
PAW double counting = 51532163.64152689-51529910.99783143
entropy T*S EENTRO = 1.07461652
eigenvalues EBANDS = -2880876.83530578
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2876904.46077389 eV
energy without entropy = -2876905.53539040 energy(sigma->0) = -2876904.81897939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 822
total energy-change (2. order) : 0.2753832E+07 (-0.6031277E+05)
number of electron 418.4101330 magnetization
augmentation part -46.4835166 magnetization
Broyden mixing:
rms(total) = 0.32863E+03 rms(broyden)= 0.32863E+03
rms(prec ) = 0.32929E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2024
2.2439 1.8222 0.5566 0.3596 0.3004 0.3004 0.2857 0.2857 0.2058 0.2058
0.1748 0.1748 0.1680 0.1680 0.1551 0.1684 0.0845 0.0845 0.0721 0.0568
0.0568 0.0470 0.0470 0.0573 0.0424 0.0424 0.0334 0.0334 0.0221 0.0163
0.0080 0.0054 0.0054 0.0030 0.0030 0.0021 0.0005 0.0003 0.0008 0.0007
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -61130.04893568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1131.22438677
PAW double counting = 53018768.63544885-53016517.37338707
entropy T*S EENTRO = 0.97890758
eigenvalues EBANDS = -127667.66755906
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123072.33474559 eV
energy without entropy = -123073.31365317 energy(sigma->0) = -123072.66104811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 1158
total energy-change (2. order) :-0.1452268E+08 (-0.3971862E+05)
number of electron 413.6518376 magnetization
augmentation part -46.8821073 magnetization
Broyden mixing:
rms(total) = 0.38176E+03 rms(broyden)= 0.38175E+03
rms(prec ) = 0.38231E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1980
2.2439 1.8209 0.5675 0.3498 0.3070 0.3070 0.2826 0.2826 0.1928 0.1928
0.1766 0.1766 0.1675 0.1675 0.1700 0.1479 0.0869 0.0869 0.0764 0.0567
0.0520 0.0520 0.0491 0.0491 0.0451 0.0451 0.0363 0.0239 0.0239 0.0229
0.0176 0.0176 0.0080 0.0048 0.0048 0.0012 0.0005 0.0009 0.0009 0.0003
0.0008 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -61115.48236905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1123.42759658
PAW double counting = 52920689.58218870-52918438.54589628
entropy T*S EENTRO = 0.05761735
eigenvalues EBANDS = -14650365.50277222
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14645748.95366153 eV
energy without entropy =-14645749.01127887 energy(sigma->0) =-14645748.97286731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 822
total energy-change (2. order) : 0.1456072E+08 (-0.4900760E+04)
number of electron 423.6947732 magnetization
augmentation part -53.3321370 magnetization
Broyden mixing:
rms(total) = 0.29108E+03 rms(broyden)= 0.29107E+03
rms(prec ) = 0.29156E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1973
2.2458 1.7903 0.6138 0.3240 0.3240 0.2856 0.2856 0.3001 0.1709 0.1626
0.1626 0.1934 0.1934 0.1727 0.1727 0.1381 0.1482 0.1482 0.0759 0.0759
0.0696 0.0496 0.0496 0.0456 0.0456 0.0425 0.0425 0.0287 0.0287 0.0245
0.0201 0.0212 0.0081 0.0058 0.0053 0.0053 0.0018 0.0018 0.0005 0.0003
0.0008 0.0007 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -61085.65024960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1123.93470469
PAW double counting = 52940513.52866554-52938262.40740883
entropy T*S EENTRO = 0.01978903
eigenvalues EBANDS = -89670.98601427
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85025.06475625 eV
energy without entropy = -85025.08454528 energy(sigma->0) = -85025.07135259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 1383
total energy-change (2. order) :-0.8062049E+07 (-0.5523027E+06)
number of electron 516.0679665 magnetization
augmentation part -50.0229441 magnetization
Broyden mixing:
rms(total) = 0.61048E+03 rms(broyden)= 0.61004E+03
rms(prec ) = 0.61065E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1963
2.2462 1.7903 0.7188 0.3627 0.3627 0.3149 0.3149 0.2565 0.1910 0.1910
0.1621 0.1621 0.1614 0.1614 0.1663 0.1460 0.1308 0.1308 0.0744 0.0744
0.0678 0.0577 0.0577 0.0490 0.0490 0.0377 0.0377 0.0283 0.0283 0.0216
0.0237 0.0143 0.0143 0.0096 0.0049 0.0049 0.0078 0.0012 0.0012 0.0003
0.0008 0.0007 0.0006 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -61017.73197818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1116.01727477
PAW double counting = 52811812.74854396-52809562.72469089
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -8151794.79223773
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8147074.20889002 eV
energy without entropy = -8147074.15247106 energy(sigma->0) = -8147074.19008370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.6547459E+07 (-0.7316249E+06)
number of electron 461.9245083 magnetization
augmentation part -46.6712054 magnetization
Broyden mixing:
rms(total) = 0.25503E+03 rms(broyden)= 0.25434E+03
rms(prec ) = 0.25475E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1942
2.2316 0.7711 0.7435 0.3365 0.3365 0.3120 0.3120 0.2681 0.2243 0.2109
0.1650 0.1650 0.1499 0.1499 0.1458 0.1436 0.1436 0.1359 0.1359 0.0990
0.0774 0.0774 0.0606 0.0606 0.0440 0.0440 0.0301 0.0345 0.0345 0.0220
0.0185 0.0185 0.0176 0.0174 0.0174 0.0106 0.0013 0.0011 0.0011 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -61125.15349547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -874.95215550
PAW double counting = 52443651.89259706-52441401.76809779
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1604469.12746284
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1599614.79986692 eV
energy without entropy = -1599614.74344797 energy(sigma->0) = -1599614.78106061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 831
total energy-change (2. order) : 0.1426194E+07 (-0.4678878E+04)
number of electron 383.0162793 magnetization
augmentation part -44.7720370 magnetization
Broyden mixing:
rms(total) = 0.25704E+03 rms(broyden)= 0.25701E+03
rms(prec ) = 0.25734E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2026
2.2609 0.7896 0.7221 0.4174 0.4174 0.3011 0.3011 0.2945 0.2945 0.2617
0.2192 0.1543 0.1543 0.1454 0.1714 0.1714 0.1510 0.1510 0.1412 0.0785
0.0785 0.1109 0.0947 0.0448 0.0448 0.0554 0.0554 0.0302 0.0352 0.0352
0.0213 0.0180 0.0180 0.0189 0.0176 0.0176 0.0100 0.0012 0.0011 0.0011
0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -59368.69639475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1090.76442788
PAW double counting = 52542879.25616992-52540623.43971114
entropy T*S EENTRO = -0.05641875
eigenvalues EBANDS = -179821.77842997
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173421.11404600 eV
energy without entropy = -173421.05762726 energy(sigma->0) = -173421.09523975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) :-0.5535952E+06 (-0.2460532E+06)
number of electron 404.9664998 magnetization
augmentation part -42.6849332 magnetization
Broyden mixing:
rms(total) = 0.38686E+03 rms(broyden)= 0.38686E+03
rms(prec ) = 0.38699E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1992
2.2611 0.7934 0.7176 0.4199 0.4199 0.3027 0.3027 0.2967 0.2967 0.2214
0.2617 0.1586 0.1586 0.1453 0.1741 0.1741 0.1486 0.1486 0.1300 0.1300
0.0804 0.0804 0.0939 0.0452 0.0452 0.0548 0.0548 0.0302 0.0213 0.0166
0.0166 0.0308 0.0308 0.0260 0.0260 0.0192 0.0192 0.0079 0.0013 0.0011
0.0011 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -58467.60858551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1212.44819236
PAW double counting = 51875454.96539822-51873197.02541238
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -734198.52754709
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -727016.33559152 eV
energy without entropy = -727016.27917256 energy(sigma->0) = -727016.31678520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 867
total energy-change (2. order) : 0.5571905E+06 (-0.6190981E+04)
number of electron 405.1596069 magnetization
augmentation part -47.9141781 magnetization
Broyden mixing:
rms(total) = 0.39411E+03 rms(broyden)= 0.39411E+03
rms(prec ) = 0.39427E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1960
2.2678 0.7658 0.7658 0.4101 0.4101 0.3203 0.3203 0.2981 0.2981 0.2097
0.2415 0.1611 0.1611 0.1802 0.1802 0.1666 0.1666 0.1481 0.1265 0.0822
0.0822 0.0832 0.0655 0.0655 0.0498 0.0498 0.0431 0.0431 0.0327 0.0395
0.0395 0.0211 0.0163 0.0163 0.0261 0.0261 0.0207 0.0124 0.0111 0.0013
0.0009 0.0009 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -58403.30216508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1189.16932512
PAW double counting = 51677865.47356753-51675606.46550354
entropy T*S EENTRO = -0.02537325
eigenvalues EBANDS = -177096.70543869
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169825.82907159 eV
energy without entropy = -169825.80369834 energy(sigma->0) = -169825.82061384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 951
total energy-change (2. order) :-0.8415920E+07 (-0.1900301E+06)
number of electron 390.2572484 magnetization
augmentation part -43.7337581 magnetization
Broyden mixing:
rms(total) = 0.66463E+03 rms(broyden)= 0.66463E+03
rms(prec ) = 0.66476E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1911
2.2678 0.7719 0.7719 0.4145 0.4145 0.3176 0.3176 0.2974 0.2974 0.2436
0.1965 0.1906 0.1906 0.1646 0.1646 0.1477 0.1477 0.1317 0.1317 0.0831
0.0826 0.0826 0.0677 0.0677 0.0527 0.0527 0.0417 0.0417 0.0394 0.0394
0.0303 0.0260 0.0260 0.0204 0.0193 0.0129 0.0129 0.0154 0.0072 0.0013
0.0013 0.0010 0.0010 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -58431.66055951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1188.71266209
PAW double counting = 51669850.15251332-51667591.32385439
entropy T*S EENTRO = 0.04622000
eigenvalues EBANDS = -8592989.07245400
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8585746.20563010 eV
energy without entropy = -8585746.25185010 energy(sigma->0) = -8585746.22103677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) : 0.1505569E+07 (-0.6308596E+04)
number of electron 390.2572484 magnetization
augmentation part -43.7337581 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 141.69674996
Ewald energy TEWEN = 47619.04591076
-Hartree energ DENC = -58430.97386038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1204.92133903
PAW double counting = 51774664.58883237-51772406.25423044
entropy T*S EENTRO = 0.07079152
eigenvalues EBANDS = -7087404.30471421
atomic energy EATOM = 16843.62250584
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7080177.42935361 eV
energy without entropy = -7080177.50014512 energy(sigma->0) = -7080177.45295078
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.5201
(the norm of the test charge is 1.0000)
1-101.5188 2-101.5791 3 -96.2989 4-100.6029 5 -99.6556
6 -94.9356 7 -98.4802 8-129.4687 9 -95.8091 10-108.4833
11 -98.3476 12 -98.5787 13 -97.4675 14 -96.7687 15 -95.6449
16 -97.4111 17 -94.2897 18 -99.1450 19-102.3308 20-102.2521
21 -99.6544 22-102.4849 23 -92.0290 24-104.0399 25-104.5509
26-101.9639 27 -96.3562 28-100.1828 29-101.8281 30 -95.5122
31-102.9703 32-100.2657 33-102.0132 34-105.5950 35 -97.6042
36-104.8602 37 -86.8694 38-158.3456 39-110.8489 40-102.1257
41 -95.9442 42 -92.8998 43-109.9040 44-100.2901 45 -95.7818
46-100.0144 47 -99.4147 48 -96.3532 49 -99.1362 50 -97.5948
51 -95.7782 52-101.0252 53-100.4633 54-122.3671 55 -98.0644
56 -97.3436 57-100.4776 58-100.5870 59 -97.8889 60-100.4965
61-100.8891 62 -97.9831 63 -98.6723 64-102.5426 65-111.5947
66-123.7540 67 -97.0491 68-124.9252 69-102.6211 70-100.2332
71-102.8730 72-100.6611 73 -99.2253 74 -97.6969 75 -94.7092
76-101.2887 77 -94.7990 78 -91.4859 79-100.3774 80 -98.0020
81-101.2713 82 -97.4482 83 -94.7489 84-100.1915 85-102.4489
86-111.4913 87-102.6700 88-104.8248 89-103.0195 90 -96.9800
91 -97.3522 92-105.0881 93-102.7072 94 -99.4984 95-102.6627
96-102.2964 97-102.7802 98-102.2254 99-117.7014 100-100.2036
101-102.4305 102-122.2558 103 -94.5818 104-100.6494 105-104.3602
106 -97.5203 107 -96.4775 108 -99.2275 109 -96.6099 110-107.2915
111 -90.4858 112 -99.4507 113-105.7244 114-122.2693 115 -95.3483
116-104.0323 117-157.5869 118 -97.0733 119-100.3965 120-100.1856
121-104.1099 122 -87.4746 123-100.6294 124-110.1335 125-101.8016
126-103.1702 127-103.2069 128-100.0636 129 -97.3193 130 -97.0913
131-118.0933 132 1.1865 133 -34.1522 134 -95.2726 135 -17.6299
136 -82.8606 137 -63.6952 138 -72.0046 139 -68.6017 140 -69.9948
141 -58.6888 142 -51.6680 143 -58.9075 144 -50.1520 145 -36.1149
146 -33.6896 147 -42.9756 148 -37.1322 149 -48.1336 150 -35.4629
151 -41.5735 152 -45.7157 153 -39.9079 154 -46.9794 155 -31.2445
156 -47.2452 157 -37.4790 158 -35.1634 159 -46.5965 160 -48.0308
161 -9.5438 162 -33.1293 163 -49.4366 164 -43.7909 165 -33.6493
E-fermi : 0.6074 XC(G=0): -3.8082 alpha+bet : -5.4335
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 ********** 2.00000
2 ********** 2.00000
3 ********** 2.00000
4 ********** 2.00000
5 ********** 2.00000
6 ********** 2.00000
7 -9038.4760 2.00000
8 -5503.9479 2.00000
9 -5098.0534 2.00000
10 -3550.5612 2.00000
11 -1519.0630 2.00000
12 -1220.8046 2.00000
13 -871.7567 2.00000
14 -703.7414 2.00000
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23 -82.9066 2.00000
24 -74.2047 2.00000
25 -63.3794 2.00000
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27 -44.3170 2.00000
28 -38.1531 2.00000
29 -34.4345 2.00000
30 -32.8328 2.00000
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32 -28.8267 2.00000
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225 -0.1126 2.00000
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227 -0.1063 2.00001
228 -0.0990 2.00001
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230 -0.0941 2.00001
231 -0.0901 2.00001
232 -0.0874 2.00001
233 -0.0825 2.00001
234 -0.0771 2.00001
235 -0.0748 2.00002
236 -0.0694 2.00002
237 -0.0669 2.00002
238 -0.0649 2.00002
239 -0.0617 2.00002
240 -0.0588 2.00003
241 -0.0541 2.00003
242 -0.0507 2.00003
243 -0.0455 2.00004
244 -0.0407 2.00005
245 -0.0388 2.00005
246 -0.0347 2.00005
247 -0.0308 2.00006
248 -0.0292 2.00006
249 -0.0262 2.00007
250 -0.0231 2.00008
251 -0.0190 2.00009
252 -0.0163 2.00009
253 -0.0098 2.00011
254 -0.0090 2.00012
255 -0.0072 2.00012
256 -0.0029 2.00014
257 -0.0019 2.00014
258 0.0040 2.00017
259 0.0057 2.00018
260 0.0135 2.00022
261 0.0147 2.00023
262 0.0227 2.00028
263 0.0270 2.00032
264 0.0327 2.00037
265 0.0340 2.00039
266 0.0395 2.00045
267 0.0460 2.00053
268 0.0504 2.00059
269 0.0602 2.00076
270 0.0631 2.00081
271 0.0751 2.00109
272 0.0831 2.00132
273 0.0870 2.00145
274 0.0981 2.00188
275 0.1035 2.00212
276 0.1074 2.00231
277 0.1177 2.00291
278 0.1358 2.00426
279 0.1447 2.00511
280 0.1535 2.00609
281 0.1736 2.00893
282 0.1839 2.01075
283 0.1924 2.01245
284 0.2123 2.01731
285 0.2194 2.01931
286 0.2362 2.02474
287 0.2419 2.02680
288 0.2582 2.03316
289 0.2753 2.04058
290 0.2930 2.04873
291 0.3155 2.05883
292 0.3382 2.06709
293 0.3604 2.07088
294 0.3723 2.07011
295 0.3921 2.06269
296 0.4300 2.01811
297 0.4445 1.98731
298 0.4712 1.90628
299 0.5032 1.76281
300 0.5553 1.42476
301 0.5854 1.18513
302 0.6137 0.94657
303 0.6436 0.69940
304 0.6733 0.47476
305 0.7265 0.16407
306 0.7641 0.02863
307 0.8186 -0.06002
308 0.8658 -0.06965
309 0.9283 -0.04572
310 0.9903 -0.02086
311 1.0644 -0.00573
312 1.0963 -0.00295
313 1.1727 -0.00048
314 1.2032 -0.00021
315 1.3075 -0.00001
316 1.4430 -0.00000
317 1.5584 -0.00000
318 1.6215 -0.00000
319 1.7483 -0.00000
320 1.9200 -0.00000
321 1.9899 -0.00000
322 2.0419 -0.00000
323 2.2574 -0.00000
324 2.5624 -0.00000
325 2.7034 -0.00000
326 2.8363 -0.00000
327 2.9620 -0.00000
328 3.1130 -0.00000
329 3.3715 -0.00000
330 3.4550 -0.00000
331 3.7462 -0.00000
332 3.9916 -0.00000
333 4.2878 -0.00000
334 4.6131 -0.00000
335 5.0101 -0.00000
336 5.3667 -0.00000
337 6.1778 0.00000
338 6.3528 0.00000
339 6.9326 0.00000
340 7.3662 0.00000
341 8.1424 0.00000
342 9.3440 0.00000
343 9.8815 0.00000
344 10.8650 0.00000
345 11.6565 0.00000
346 12.7635 0.00000
347 13.6345 0.00000
348 15.4437 0.00000
349 20.1461 0.00000
350 21.0229 0.00000
351 21.6669 0.00000
352 23.4885 0.00000
353 26.2124 0.00000
354 27.5721 0.00000
355 28.2008 0.00000
356 33.1108 0.00000
357 36.9701 0.00000
358 41.2643 0.00000
359 44.8306 0.00000
360 49.9449 0.00000
361 58.4549 0.00000
362 81.2472 0.00000
363 88.9778 0.00000
364 101.6173 0.00000
365 115.9377 0.00000
366 136.5341 0.00000
367 157.1055 0.00000
368 208.6281 0.00000
369 260.8170 0.00000
370 346.7385 0.00000
371 601.9863 0.00000
372 745.5368 0.00000
373 1184.8841 0.00000
374 1310.6268 0.00000
375 2149.4533 0.00000
376 4843.3705 0.00000
377 5428.3195 0.00000
378 8773.0680 0.00000
379 13350.0124 0.00000
380 29474.8625 0.00000
381 37207.0258 0.00000
382 ********** 0.00000
383 ********** 0.00000
384 ********** 0.00000
--------------------------------------------------------------------------------------------------------
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
20.400 28.477 -0.012 0.010 -0.005 -0.022 0.019 -0.010
28.477 39.755 -0.016 0.014 -0.007 -0.030 0.027 -0.013
-0.012 -0.016 4.417 -0.000 0.000 8.249 -0.001 0.001
0.010 0.014 -0.000 4.421 0.001 -0.001 8.256 0.001
-0.005 -0.007 0.000 0.001 4.419 0.001 0.001 8.253
-0.022 -0.030 8.249 -0.001 0.001 15.414 -0.001 0.001
0.019 0.027 -0.001 8.256 0.001 -0.001 15.426 0.002
-0.010 -0.013 0.001 0.001 8.253 0.001 0.002 15.422
total augmentation occupancy for first ion, spin component: 1
134.380 ******* 2.860 -10.442 -1.245 -1.639 5.611 1.054
******* 75.934 -1.944 7.494 0.320 1.191 -4.125 -0.507
2.860 -1.944 3.366 -0.643 -0.020 -1.803 0.232 0.014
-10.442 7.494 -0.643 3.651 0.309 0.343 -1.835 -0.167
-1.245 0.320 -0.020 0.309 4.538 0.024 -0.177 -2.301
-1.639 1.191 -1.803 0.343 0.024 0.988 -0.125 -0.012
5.611 -4.125 0.232 -1.835 -0.177 -0.125 0.952 0.101
1.054 -0.507 0.014 -0.167 -2.301 -0.012 0.101 1.196
------------------------ 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 141.69675 141.69675 141.69675
Ewald 53840.00809 52288.65805-58509.76660 -184.10874 -1042.78990 1056.42288
Hartree 75366.32994 77158.40264-59616.68014 -2432.55166 1230.71963 -781.64154
E(xc) -1613.05221 -1615.97343 -1610.80063 2.86194 3.94068 0.16336
Local ************************118771.05417 1649.02953 1566.81802 -1285.07161
n-local************************************246710.60460-76263.96266-43386.29986
augment -1280.86486 -1255.98922 -1333.85019 -14.69772 19.88001 7.11633
Kinetic 2655.92813 2617.57946 2741.69468 -41.09012 -8.56726 -20.59006
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total ********************************************* 245690.0478377 -74493.9614783 -44409.9004998
in kB ********************************************* 64860.8617595 -19666.0083706 -11723.9767847
external PRESSURE = *************** kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 6068.98
direct lattice vectors reciprocal lattice vectors
15.326200000 0.000000000 0.000000000 0.065247746 0.000000000 0.000000000
0.000000000 15.326200000 0.000000000 0.000000000 0.065247746 0.000000000
0.000000000 0.000000000 25.837260000 0.000000000 0.000000000 0.038703794
length of vectors
15.326200000 15.326200000 25.837260000 0.065247746 0.065247746 0.038703794
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.630E+02 -.502E+02 0.227E+03 -.233E+02 -.222E+02 -.197E+03 -.286E+05 0.116E+05 -.978E+04 0.741E+02 0.802E+02 -.386E+02
0.415E+02 0.134E+03 -.378E+03 -.549E+02 -.126E+03 0.423E+03 0.160E+05 0.187E+04 -.227E+05 -.756E+01 -.371E+02 0.255E+02
0.263E+03 0.445E+03 -.409E+03 -.119E+03 -.743E+02 0.262E+03 0.228E+06 0.426E+06 -.183E+06 -.834E+02 -.206E+03 0.101E+03
0.131E+03 0.122E+03 0.294E+03 -.595E+02 -.557E+02 -.141E+03 0.324E+05 0.437E+05 0.711E+05 -.575E+02 -.238E+02 -.105E+03
-.329E+02 -.493E+02 0.307E+03 -.340E+02 -.284E+02 -.299E+03 0.190E+04 0.834E+04 0.148E+05 0.665E+02 0.740E+02 -.580E+01
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0.200E+03 -.625E+02 -.374E+03 -.104E+03 -.124E+02 0.327E+03 0.856E+05 0.222E+05 -.793E+05 -.809E+02 0.793E+02 0.253E+02
0.303E+03 -.338E+03 0.477E+02 0.754E+02 0.101E+03 -.134E+03 0.382E+06 -.450E+06 0.295E+06 -.148E+03 0.150E+03 -.636E+02
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0.286E+03 0.586E+02 0.118E+03 0.199E+02 -.814E+02 0.638E+02 0.386E+06 0.278E+06 0.653E+06 -.147E+03 0.375E+01 -.469E+02
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0.736E+00 -.135E+03 0.176E+03 0.197E+02 0.172E+02 -.867E+02 -.745E+05 0.437E+05 0.130E+06 -.371E+02 0.116E+03 -.629E+02
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0.358E+01 -.169E+02 0.296E+03 -.864E+02 -.315E+02 -.336E+03 -.292E+04 -.240E+04 0.855E+03 0.961E+02 0.453E+02 0.276E+02
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0.528E+02 -.171E+02 0.449E+03 -.174E+02 0.225E+02 -.316E+03 0.396E+05 -.212E+05 0.528E+05 -.349E+02 -.570E+01 -.135E+03
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0.559E+02 -.388E+03 0.110E+03 0.550E+02 0.166E+03 -.930E+02 0.113E+06 -.353E+06 -.133E+06 -.878E+02 0.125E+03 -.875E+02
0.603E+01 0.367E+02 0.289E+03 -.194E+02 -.225E+02 -.345E+03 0.307E+05 0.221E+05 0.129E+05 0.185E+02 -.334E+01 0.502E+02
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0.236E+02 0.129E+03 -.117E+03 -.591E+02 -.776E+02 0.524E+02 0.679E+04 0.151E+03 -.697E+04 0.303E+02 -.559E+02 0.513E+02
0.143E+03 -.610E+01 0.358E+03 -.231E+02 -.350E+02 -.213E+03 0.264E+05 -.238E+05 0.208E+05 -.102E+03 0.359E+02 -.134E+03
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0.146E+03 0.135E+03 0.194E+03 -.369E+02 -.268E+02 -.546E+02 0.218E+03 -.491E+05 -.161E+05 -.124E+03 -.436E+02 -.879E+02
0.864E+02 -.514E+02 0.338E+03 -.198E+02 -.368E+02 -.230E+03 0.600E+03 0.110E+04 0.341E+04 -.572E+02 0.870E+02 -.135E+03
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0.792E+02 -.102E+03 0.240E+03 -.390E+00 0.286E+02 -.141E+03 -.374E+04 0.172E+04 0.237E+05 -.786E+02 0.703E+02 -.100E+03
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0.263E+03 -.193E+03 0.890E+02 -.469E+02 0.408E+02 -.243E+02 0.278E+06 0.859E+05 0.440E+05 -.145E+03 0.152E+03 -.541E+02
-.193E+01 0.260E+02 0.228E+03 0.638E+02 -.822E+01 -.250E+03 -.256E+05 0.185E+05 -.158E+05 -.653E+02 -.177E+01 0.675E+01
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0.195E+02 -.869E+02 -.264E+03 0.368E+02 0.314E+02 0.288E+03 0.255E+05 -.190E+04 -.987E+05 -.550E+02 0.556E+02 -.299E+02
0.103E+03 -.118E+03 -.161E+03 -.102E+02 0.476E+02 0.149E+03 0.326E+05 -.556E+05 0.256E+04 -.806E+02 0.633E+02 0.609E+01
0.307E+02 0.210E+02 0.119E+03 0.391E+02 0.264E+02 -.101E+03 -.855E+03 -.100E+05 -.503E+04 -.683E+02 -.531E+02 -.227E+02
0.115E+03 0.596E+02 -.822E+02 -.517E+02 -.750E+01 0.704E+02 0.891E+05 0.595E+05 -.471E+05 -.301E+02 -.255E+02 0.136E+01
0.881E+01 -.632E+00 0.182E+03 0.503E+01 0.161E+02 -.211E+03 0.134E+04 0.749E+03 0.132E+05 -.143E+02 -.161E+02 0.195E+02
0.110E+03 0.380E+02 0.267E+02 0.256E+01 0.201E+02 -.925E+01 -.606E+03 -.228E+05 0.713E+04 -.113E+03 -.562E+02 -.485E+01
0.368E+02 0.580E+02 0.278E+03 0.237E+02 0.576E+02 -.291E+03 0.105E+05 0.348E+05 0.172E+05 -.592E+02 -.106E+03 0.919E+01
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0.819E+02 -.131E+02 0.371E+03 -.205E+02 -.305E+02 -.318E+03 -.261E+04 -.366E+05 0.487E+05 -.601E+02 0.288E+02 -.460E+02
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0.598E+02 0.257E+03 -.321E+03 0.202E+02 -.145E+03 0.142E+03 0.920E+04 0.322E+05 0.748E+04 -.604E+02 -.102E+03 0.101E+03
0.108E+03 0.150E+03 -.236E+03 0.324E+02 -.844E+02 0.878E+02 0.121E+05 -.213E+05 -.437E+05 -.140E+03 -.695E+02 0.121E+03
0.387E+03 0.104E+03 0.700E+03 -.630E+03 0.218E+04 -.317E+04 0.114E+06 0.153E+06 0.121E+06 -.185E+03 -.363E+02 -.175E+03
0.520E+02 0.675E+02 0.657E+02 -.495E+02 -.290E+03 -.341E+01 0.181E+06 -.106E+06 0.700E+03 -.831E+02 0.182E+02 -.301E+02
-.128E+02 -.810E+01 -.278E+03 0.382E+02 -.285E+01 0.212E+03 0.136E+05 0.392E+04 0.200E+05 -.252E+02 0.104E+02 0.669E+02
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0.135E+03 -.181E+03 0.725E+03 0.204E+01 0.302E+02 -.385E+03 0.570E+05 -.563E+05 0.269E+06 -.107E+03 0.108E+03 -.206E+03
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-----------------------------------------------------------------------------------------------
0.352E+03 0.390E+03 -.106E+04 0.590E-12 -.649E-12 -.139E-11 0.555E+06 -.200E+07 0.401E+06 -.245E+03 -.733E+03 0.145E+04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.96834 15.30044 6.54483 -31995.367360 23690.064709 -12222.301723
4.40957 12.91527 11.88570 12645.351105 13967.616346 -25044.484378
3.70310 14.89479 10.40371 224422.142323 437940.931843-185573.654436
2.88411 15.30044 7.91902 29080.979622 55920.610580 68696.176742
0.96834 1.89002 5.16444 -1464.947695 20464.311142 12386.558890
2.90163 11.09362 18.71807 -3731.933339 12198.498194 -7703.118879
0.96834 1.89002 10.64485 82288.813305 34324.098149 -81759.365046
2.88411 1.89002 9.28151 378912.776985-438396.456618 292367.368437
0.96834 3.80579 6.54483 -36163.115521 111370.655745 72585.659537
3.58012 0.98655 9.50685 382827.446441 289759.634037 650424.496117
13.05525 4.71320 11.10850 -503.058633 19448.849608 -1572.290435
2.88411 3.80579 7.91902 -77839.429447 55827.995354 127864.721295
0.96834 5.72157 5.16444 -14061.946317 -8246.577976 9140.118887
3.03583 1.92521 3.04318 -6269.814004 9724.295225 -1588.972947
0.96834 5.72157 10.64485 -7234.093047 17897.304791 -14059.744875
2.88411 5.72157 9.28151 12487.857783-149180.487648 -12238.218111
0.96834 7.63734 6.54483 -1949.220547 6877.113951 -2496.105009
14.03704 2.60101 10.03504 11102.423012 -60392.869446 -94303.742440
11.06362 10.84383 2.36946 36256.172581 -9074.018088 50363.522454
2.88411 7.63734 7.91902 5759.142052 29389.884472 69413.736853
0.96834 9.55312 5.16444 1512.611881 15613.859759 -6484.958830
7.23874 9.52978 15.19175 -329384.296991-159504.515700 39648.764966
0.96834 9.55312 10.64485 115192.811276-202504.162223-160447.338766
2.88411 9.55312 9.28151 -60737.218758 -30468.288054 57498.437841
0.96834 11.46889 6.54483 22970.077002 49594.258715 32461.605878
9.12593 1.40735 7.03618 109852.825295-340579.365338-135898.027440
3.19646 5.34291 3.98909 27346.488336 34238.890192 10508.180710
2.88411 11.46889 7.91902 -12319.994466 32004.899069 -48151.836084
0.96834 13.38467 5.16444 17555.570663 -15372.603580 19571.893072
0.16868 14.27498 24.34363 -9613.377500 13870.906855 433.734320
0.96834 13.38467 10.64485 -47418.605653 16771.048201 -30341.381050
2.88411 13.38467 9.28151 3420.870346 12276.731619 -9416.785278
4.79989 15.30044 6.54483 23025.295221 -11668.676422 18407.861647
10.85130 10.89249 9.41441 -174155.949453 -39021.652182-315185.163889
5.65414 14.62904 11.35055 -61607.475473 101953.592868 -89303.858188
6.71566 15.30044 7.91902 -3162.778970 -36926.463865 -18521.682252
4.79989 1.89002 5.16444 -2755.996597 13230.661607 951.926694
12.91533 9.76256 5.28925 416647.575981-244510.593066 415664.693120
4.79989 1.89002 10.64485 -25846.236344-943565.758119-415931.404661
6.71566 1.89002 9.28151 -137759.828124 -65172.827518 62914.710346
4.79989 3.80579 6.54483 -7105.498246 13844.942564 21231.474358
0.16734 4.54897 22.99659 -3770.936209 15474.023678 7192.790156
15.16934 1.86281 19.84333 -379332.430683 265001.248389 331726.110008
6.71566 3.80579 7.91902 274907.368226 98000.484796 41537.168400
4.79989 5.72157 5.16444 -28985.728897 30675.643417 -18291.253497
13.16279 8.33080 0.50658 -1094.805044 12419.193529 2370.808889
4.79989 5.72157 10.64485 22175.889339 10230.337491-101142.112379
6.71566 5.72157 9.28151 29272.664782 -43516.201077 120.485469
4.79989 7.63734 6.54483 -4219.583587 2091.828886 -7468.787975
13.25806 1.12331 20.95309 85787.652120 71645.707332 -49589.133397
5.75304 5.80989 25.39265 -2028.736772 12879.065381 10766.882348
6.71566 7.63734 7.91902 -3971.665436 -10665.513160 4710.670397
4.79989 9.55312 5.16444 7107.185270 46894.872817 14741.055472
12.30883 1.17275 16.90628 -73876.197217 -81893.139728 94612.569573
4.79989 9.55312 10.64485 -4313.894282 11680.872545 -13799.055800
6.71566 9.55312 9.28151 -5950.745224 39955.503436 -7671.739823
4.79989 11.46889 6.54483 3050.118719 41356.730229 -6174.473303
2.12230 7.56841 3.09296 5139.978879 19966.388074 -5153.745907
11.48898 1.95131 0.26916 -4339.308298 12886.845776 -1137.198694
6.71566 11.46889 7.91902 21863.304241 159397.172093-132737.324031
4.79989 13.38467 5.16444 -5979.021509 -24492.469277 46228.902681
14.37125 8.33667 5.70412 -484950.445652 186206.490911 12705.048655
4.79989 13.38467 10.64485 5858.643094 44378.217164 4971.904585
6.71566 13.38467 9.28151 8780.696158 -9153.411063 -46193.538184
8.63144 15.30044 6.54483 110253.967869 167761.007428 116097.447098
10.07827 14.56763 7.86873 177748.368893 -94564.518767 -1698.848975
11.38876 0.27065 14.68175 10253.437878 16047.026138 17522.653521
10.54721 15.30044 7.91902 231201.627837 666248.614911-286337.362568
8.63144 1.89002 5.16444 53670.865646 -44218.286657 266319.069010
0.41220 4.24091 25.54805 -4152.009729 14625.652829 -7225.570442
8.63144 1.89002 10.64485 892.707290 11856.259174 -18470.323297
10.54721 1.89002 9.28151 -91032.991743-204183.210141-157054.403013
8.63144 3.80579 6.54483 32582.485706 -24364.860271 424912.743205
8.59604 4.28587 8.07073 89999.341248-283648.335522-295209.587198
2.22391 4.70628 9.60039 157345.258177 25536.466913-147644.202934
10.54721 3.80579 7.91902 -320404.831663 169252.029294 73253.264136
8.63144 5.72157 5.16444 81.030014 6157.696102 -4770.801262
5.89566 13.69201 20.00164 -5237.292339 13885.470764 -3874.435257
8.63144 5.72157 10.64485 -26538.427367 -19624.500687-118830.736952
10.54721 5.72157 9.28151 14750.958463-111683.679407 -90046.297223
8.63144 7.63734 6.54483 21435.189060 78986.350429 950.103745
10.55630 4.21490 25.62220 52813.524448 -1461.452585 37140.360551
1.43664 8.26276 10.53620 -104610.534958 243922.993525 -65912.538426
10.54721 7.63734 7.91902 65256.529793 -302.760093 -50970.356255
8.63144 9.55312 5.16444 44734.221287 49614.141228 124801.132940
6.00912 1.47456 10.72715 -503087.528211-145593.870841-271670.033517
8.63144 9.55312 10.64485 29020.227066 20169.876295 -23027.563715
10.54721 9.55312 9.28151 1686.698084 229849.189120 1877.055491
8.63144 11.46889 6.54483 12691.133301 11728.817582 -29728.728497
13.17844 14.28750 19.97587 -4141.641969 35832.599835 983.733337
14.95219 8.06295 10.50703 72654.883503 159282.442172-124165.865888
10.54721 11.46889 7.91902 -27517.197309 478.122285 243879.372929
8.63144 13.38467 5.16444 11447.592737 -32211.589304 71778.631571
12.41284 5.55960 3.26667 -2383.519305 8566.835488 -4451.937711
8.63144 13.38467 10.64485 -11487.077187 3693.299041 -26992.787106
10.54721 13.38467 9.28151 835.832467 162721.912240-377171.326566
12.46299 15.30044 6.54483 -150411.396950 18429.067286 56218.515517
1.62476 0.54501 12.98347 -18317.002475 2759.337039 -10479.430216
5.16513 0.85208 10.31166 -861959.597627 375036.147149 -59064.086737
14.37876 15.30044 7.91902 -20854.769989 28161.674904 -12595.077908
12.46299 1.89002 5.16444 23755.682768 6550.802588 69254.273984
2.22531 2.04905 9.84084 104988.915964-108235.203811 38165.088720
12.46299 1.89002 10.64485 14959.489161 22470.521971 -25250.584391
14.37876 1.89002 9.28151 -36016.818500 80744.402393 -2054.331816
12.46299 3.80579 6.54483 -29600.154592 21818.839440 22911.804726
13.53025 9.58688 18.88076 8107.007368 3853.590320 -14918.594589
10.83799 4.44609 17.78259 1336.542555 9433.328943 -7774.197950
14.37876 3.80579 7.91902 2159.821399 -7988.087544 -47974.388098
12.46299 5.72157 5.16444 -9167.927016 5086.654470 35229.512480
14.88611 2.92994 20.29010 -124907.205927-475496.454268 -63038.029650
12.46299 5.72157 10.64485 -2784.486843 36815.695579 20414.461818
14.37876 5.72157 9.28151 7255.624868 32705.192933 -19783.281288
12.46299 7.63734 6.54483 202809.118096 419500.074015-124698.756664
12.88974 0.61740 16.89495 -119579.658940-170285.980896 18666.680898
11.96459 5.94209 9.17511 -87277.072411 475.506156 -36707.697828
14.37876 7.63734 7.91902 -143634.632385 70962.369396 15426.368420
12.46299 9.55312 5.16444 -13615.135133-456935.499732 202204.788530
9.91673 5.88031 4.74688 -9357.906094 8716.241460 -2217.161231
12.46299 9.55312 10.64485 5210.917862 6840.307947 -40569.054024
14.37876 9.55312 9.28151 64215.193351 -36302.624193 12534.397293
12.46299 11.46889 6.54483 -89196.205068-231313.480141-208706.698721
7.24709 14.58708 15.95494 -1180.760253 9707.076161 -3233.049692
2.22576 9.93776 9.93665 -82826.532207-189204.209877 40540.757545
14.37876 11.46889 7.91902 421393.524810-226438.733588 460063.289685
12.46299 13.38467 5.16444 -2033.298933 11777.689034 13821.256424
6.07994 9.27101 15.36223 372856.478999 9284.233099 -48868.293703
12.46299 13.38467 10.64485 3428.723450 10608.662052 -58763.372956
14.37876 13.38467 9.28151 21992.420527 20443.765421 26191.944508
13.40257 5.73051 13.86250 -7027.902806 10108.229920 3917.658896
6.25219 0.75648 0.25805 -2416.916378 11041.067453 -5327.470656
8.67910 15.11722 6.78215 360540.553192-493023.752165 329096.501494
5.37307 1.71382 3.00908 -11045.013494 41761.608408 -34528.743393
7.06022 11.40705 19.12972 498.966962 39801.523193 13337.832473
9.11453 0.43135 13.00917 -149688.545846-223707.179105 -94324.120533
7.52849 11.33979 19.37749 1681.371651 32660.122267 -11467.776782
14.80593 11.01121 8.55328 8273.134328 189280.704984-157130.333245
12.68637 6.96134 11.72664 2571.780124 -1347.798029 -10656.884925
0.16038 8.71686 24.20700 -8516.127993 9174.469531 659.744536
4.14608 9.43612 13.91635 -3784.799535 13931.547834 -8137.791042
4.72646 8.46929 18.05364 -15508.563374 7883.255991 -24809.475119
4.26869 7.55894 4.74424 14037.305990 -12322.437645 9482.780373
8.69438 13.82370 15.17240 -2831.122314 13799.743850 -1742.550339
6.82691 14.66146 15.80813 -8578.249272 10542.410442 -11057.137304
11.43566 4.06544 0.46753 2989.689804 12136.347084 2668.992776
0.75621 9.97059 23.05263 -3291.394776 12216.415695 -2549.865784
6.82772 12.23477 24.70260 -3354.119318 12131.938049 -2437.768514
12.94447 14.40391 17.30376 -2775.537957 8522.744414 -1509.096226
8.02733 11.45914 0.24668 -3371.356917 12136.948106 -2432.475873
11.20330 3.51084 3.63288 -3473.746409 12020.848755 -2263.855426
14.18060 4.32866 21.36547 -3345.214315 12037.897107 -2478.022312
7.47486 6.77526 1.66507 -3356.735219 12146.004285 -2420.478306
6.03907 11.78828 3.60306 -3353.945693 12107.788664 -2565.433999
1.45980 10.81081 17.00381 -3383.486513 12150.554912 -2481.985733
6.76448 12.35445 7.03328 -3627.494257 20714.147459 -8656.209003
5.32041 3.24527 5.18045 19904.430093 49545.958242 -8398.524332
5.07198 14.77593 9.45669 28.662362 4162.970514 -6752.297593
5.56076 14.98479 24.45757 -3391.637277 12089.568716 -2449.918839
9.34379 13.83791 15.71936 -3274.993817 11969.807915 -2221.839272
14.22009 8.80336 17.91695 -2337.539729 11204.033033 -3919.400953
0.52224 4.46503 7.11085 -3769.471346 18110.365573 2127.398164
4.61896 2.41186 3.47084 -3520.174462 12213.257920 -2302.748667
4.43052 0.73173 19.68816 -3372.805124 12134.263235 -2423.988395
11.06404 11.69732 5.83794 -5634.065497 12896.573980 -4527.211934
1.59472 8.84473 12.94176 -2950.170565 12323.663756 -2746.056051
7.93115 12.76792 17.55522 -3413.543871 12067.510042 -2397.603066
-----------------------------------------------------------------------------------
total drift: 555364.454232************** 401129.217443
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -7080177.4293536050 eV
energy without entropy= -7080177.5001451205 energy(sigma->0) = -7080177.45295078
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 12.3 %
volume of typ 2: 0.1 %
volume of typ 3: 0.3 %
volume of typ 4: 0.0 %
volume of typ 5: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.872 0.090 0.012 0.974
2 0.206 0.063 0.009 0.278
3 2.172 0.744 0.103 3.019
4 0.904 0.286 0.041 1.231
5 0.924 0.057 0.013 0.994
6 0.110 0.006 0.000 0.116
7 1.179 0.306 0.060 1.545
8 5.611 1.076 0.110 6.797
9 0.914 0.175 0.026 1.115
10 8.586 0.955 0.131 9.671
11 0.107 0.031 0.009 0.147
12 0.827 0.196 0.032 1.055
13 0.326 0.048 0.009 0.383
14 0.046 0.019 0.002 0.066
15 0.529 0.119 0.021 0.669
16 1.306 0.317 0.076 1.698
17 0.095 0.030 0.005 0.130
18 1.031 0.339 0.052 1.422
19 0.240 0.029 0.002 0.272
20 0.455 0.091 0.009 0.556
21 0.157 0.035 0.006 0.197
22 1.037 0.300 0.043 1.380
23 1.288 0.446 0.073 1.806
24 0.458 0.299 0.089 0.846
25 1.304 0.187 0.027 1.517
26 5.413 0.854 0.178 6.444
27 0.452 0.116 0.014 0.582
28 0.964 0.081 0.009 1.054
29 0.521 0.058 0.009 0.589
30 0.121 0.003 0.000 0.124
31 0.564 0.138 0.018 0.720
32 0.596 0.081 0.011 0.688
33 0.534 0.117 0.018 0.669
34 6.253 0.970 0.104 7.328
35 0.891 0.304 0.049 1.244
36 2.448 0.307 0.028 2.783
37 0.028 0.023 0.008 0.059
38 7.993 2.824 0.347 11.164
39 4.216 1.500 0.151 5.867
40 4.014 0.424 0.061 4.499
41 0.104 0.045 0.010 0.158
42 0.092 0.018 0.002 0.112
43 2.672 0.968 0.122 3.762
44 1.508 0.289 0.040 1.837
45 0.422 0.145 0.022 0.589
46 0.166 0.015 0.000 0.182
47 0.343 0.083 0.012 0.437
48 1.261 0.095 0.012 1.368
49 0.318 0.106 0.018 0.442
50 0.383 0.276 0.053 0.713
51 0.073 0.004 0.000 0.077
52 0.810 0.114 0.013 0.937
53 0.353 0.076 0.013 0.442
54 0.953 0.586 0.169 1.707
55 0.288 0.052 0.009 0.349
56 1.103 0.114 0.015 1.231
57 1.483 0.107 0.013 1.604
58 0.258 0.041 0.005 0.304
59 0.139 0.019 0.003 0.161
60 3.538 0.240 0.046 3.825
61 0.666 0.098 0.013 0.777
62 1.750 0.911 0.129 2.791
63 0.614 0.129 0.015 0.758
64 0.973 0.160 0.022 1.156
65 2.058 3.385 0.824 6.268
66 6.115 1.725 0.236 8.076
67 0.118 0.020 0.003 0.141
68 6.716 1.614 0.228 8.558
69 1.869 0.557 0.073 2.500
70 0.176 0.019 0.001 0.197
71 0.771 0.139 0.026 0.935
72 1.973 0.383 0.043 2.399
73 2.675 0.437 0.055 3.167
74 3.453 0.422 0.087 3.962
75 1.260 0.394 0.079 1.733
76 2.733 0.327 0.037 3.097
77 0.085 0.030 0.005 0.120
78 0.030 0.004 0.000 0.035
79 0.479 0.112 0.012 0.602
80 1.118 0.225 0.036 1.379
81 0.674 0.104 0.015 0.792
82 0.310 0.120 0.034 0.465
83 1.155 0.455 0.084 1.694
84 1.626 0.179 0.025 1.830
85 1.240 0.170 0.018 1.428
86 4.227 1.036 0.089 5.352
87 0.753 0.180 0.022 0.955
88 4.106 0.577 0.085 4.768
89 2.638 0.236 0.026 2.900
90 0.244 0.037 0.005 0.286
91 1.928 0.339 0.044 2.310
92 5.884 0.796 0.102 6.781
93 0.464 0.137 0.016 0.618
94 0.061 0.022 0.001 0.084
95 0.512 0.120 0.016 0.648
96 4.592 0.516 0.073 5.181
97 2.102 0.281 0.036 2.419
98 0.132 0.015 0.001 0.148
99 8.447 1.279 0.094 9.820
100 1.336 0.153 0.020 1.509
101 1.334 0.130 0.021 1.484
102 3.929 0.697 0.154 4.780
103 0.467 0.138 0.034 0.640
104 1.138 0.272 0.049 1.459
105 0.846 0.163 0.016 1.024
106 0.243 0.058 0.014 0.316
107 0.127 0.009 0.000 0.137
108 0.572 0.119 0.018 0.708
109 0.192 0.060 0.010 0.262
110 2.160 1.003 0.155 3.318
111 0.197 0.096 0.027 0.321
112 0.579 0.120 0.013 0.712
113 4.074 0.690 0.090 4.854
114 0.974 0.639 0.157 1.770
115 0.623 0.204 0.040 0.866
116 1.657 0.230 0.029 1.916
117 7.507 2.687 0.292 10.486
118 0.072 0.023 0.004 0.098
119 0.336 0.097 0.020 0.454
120 3.468 0.339 0.196 4.004
121 3.373 0.638 0.094 4.106
122 0.013 0.019 0.018 0.049
123 0.560 0.516 0.082 1.158
124 9.242 1.921 0.377 11.540
125 0.402 0.058 0.017 0.477
126 1.105 0.308 0.041 1.454
127 1.071 0.203 0.030 1.304
128 2.775 0.188 0.026 2.989
129 0.149 0.009 0.001 0.159
130 0.047 0.008 0.000 0.055
131 0.490 4.060 0.026 4.576
132 0.005 0.568 0.001 0.574
133 0.005 0.536 0.001 0.542
134 1.409 0.270 0.000 1.679
135 0.010 0.101 0.041 0.152
136 8.034 0.496 0.024 8.553
137 0.787 0.024 0.001 0.812
138 0.304 0.008 0.000 0.312
139 0.559 0.013 0.000 0.573
140 0.299 0.005 0.000 0.305
141 0.867 0.046 0.002 0.915
142 0.043 0.015 0.000 0.059
143 0.004 0.054 0.004 0.062
144 0.083 0.001 0.000 0.083
145 0.002 0.000 0.000 0.002
146 0.000 0.000 0.000 0.000
147 0.040 0.001 0.000 0.040
148 0.000 0.000 0.000 0.000
149 0.009 0.000 0.000 0.009
150 0.006 0.000 0.000 0.006
151 0.000 0.000 0.000 0.000
152 0.007 0.000 0.000 0.007
153 0.002 0.000 0.000 0.002
154 0.248 0.003 0.000 0.251
155 0.017 0.031 0.000 0.048
156 0.111 0.002 0.000 0.113
157 0.001 0.000 0.000 0.001
158 0.005 0.000 0.000 0.005
159 0.035 0.001 0.000 0.036
160 0.102 0.001 0.000 0.103
161 0.001 0.000 0.000 0.001
162 0.001 0.000 0.000 0.001
163 0.088 0.001 0.000 0.089
164 0.007 0.000 0.000 0.007
165 0.001 0.000 0.000 0.001
--------------------------------------------------
tot 222.83 53.17 7.40 283.40
total amount of memory used by VASP MPI-rank0 561054. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 18415. kBytes
fftplans : 76588. kBytes
grid : 207646. kBytes
one-center: 506. kBytes
wavefun : 227899. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 456.893
User time (sec): 356.740
System time (sec): 100.153
Elapsed time (sec): 457.726
Maximum memory used (kb): 1245420.
Average memory used (kb): N/A
Minor page faults: 464857
Major page faults: 0
Voluntary context switches: 15657