vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.04.22 14:22:14
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.77 0.99
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Cl 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 5 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.809 0.053 0.287- 45 1.77 82 1.78 72 1.87 51 1.88 79 1.91 58 1.98
2 0.811 0.050 0.226- 84 1.75 43 1.76 58 1.85 79 1.91 50 1.91 73 1.92
3 0.054 0.300 0.279- 56 1.67 60 1.70 61 1.71 49 1.76 46 1.76
4 0.050 0.302 0.220- 47 1.75 48 1.77 57 1.78 54 1.82 61 1.96 60 2.18
5 0.801 0.301 0.206- 44 1.66 57 1.66 74 1.66 43 1.67 10 2.59
6 0.854 0.306 0.310- 75 1.54 56 1.67 42 1.74 45 1.78
7 0.060 0.049 0.205- 53 1.66 50 1.66 87 1.68 48 1.69 9 2.51
8 0.061 0.052 0.305- 51 1.64 52 1.65 89 1.69 46 1.70 9 2.51
9 0.060 0.049 0.255- 46 1.76 87 1.78 58 1.78 59 1.79 89 1.79 48 1.87 7 2.51 8 2.51
10 0.805 0.300 0.258- 80 1.72 42 1.75 45 1.81 61 1.82 44 1.84 43 1.87 5 2.59
11 0.309 0.052 0.286- 65 1.76 102 1.77 52 1.84 71 1.88 78 1.94 59 1.95
12 0.309 0.049 0.226- 104 1.77 63 1.78 59 1.85 78 1.89 70 1.91 53 1.92
13 0.547 0.301 0.279- 76 1.70 81 1.70 80 1.70 69 1.76 66 1.77
14 0.551 0.300 0.220- 67 1.74 68 1.75 77 1.76 74 1.79 81 2.02
15 0.303 0.301 0.205- 54 1.64 63 1.67 77 1.67 64 1.68 20 2.60
16 0.342 0.298 0.310- 55 1.57 76 1.64 65 1.76 62 1.76 20 2.65
17 0.560 0.048 0.205- 73 1.65 70 1.66 107 1.68 68 1.70 19 2.53
18 0.559 0.053 0.306- 72 1.64 71 1.65 109 1.69 66 1.70 19 2.50
19 0.560 0.049 0.256- 66 1.75 107 1.77 79 1.79 78 1.79 109 1.80 68 1.89 18 2.50 17 2.53
20 0.305 0.298 0.257- 60 1.71 65 1.77 81 1.77 62 1.78 63 1.84 64 1.90 15 2.60 16 2.65
21 0.816 0.547 0.286- 42 1.77 85 1.79 112 1.84 91 1.85 98 1.90 119 1.92
22 0.804 0.550 0.226- 90 1.72 83 1.77 44 1.78 119 1.85 98 1.89 113 1.95
23 0.059 0.799 0.285- 86 1.77 89 1.77 96 1.85 101 1.89 95 1.90 100 1.91
24 0.061 0.797 0.225- 88 1.76 87 1.79 94 1.89 97 1.89 100 1.90 101 1.91
25 0.808 0.799 0.206- 97 1.66 114 1.66 83 1.68 84 1.69 30 2.52
26 0.812 0.800 0.307- 115 1.67 96 1.67 85 1.71 82 1.71 30 2.53
27 0.035 0.552 0.201- 93 1.58 90 1.62 88 1.74 47 1.76 29 2.62
28 0.061 0.547 0.304- 91 1.62 92 1.63 86 1.68 49 1.70 29 2.56
29 0.062 0.550 0.253- 88 1.76 49 1.78 98 1.80 99 1.81 47 1.81 86 1.84 28 2.56 27 2.62
30 0.810 0.800 0.257- 101 1.79 85 1.79 83 1.79 120 1.80 82 1.81 84 1.81 25 2.52 26 2.53
31 0.306 0.546 0.288- 111 1.75 62 1.78 92 1.78 105 1.80 99 1.97 118 2.00
32 0.329 0.549 0.231- 118 1.68 103 1.73 64 1.74 99 1.81 110 1.81
33 0.561 0.799 0.287- 106 1.77 109 1.78 115 1.84 116 1.88 120 1.90 121 1.95
34 0.561 0.799 0.227- 107 1.77 108 1.78 121 1.88 120 1.88 114 1.88 117 1.90
35 0.311 0.798 0.206- 94 1.65 117 1.66 104 1.68 103 1.70 40 2.53
36 0.309 0.800 0.306- 95 1.65 116 1.66 105 1.69 102 1.70 40 2.50
37 0.556 0.551 0.207- 113 1.62 110 1.68 108 1.68 67 1.68 39 2.58
38 0.557 0.543 0.310- 111 1.72 69 1.75 106 1.77 112 1.79 39 2.60
39 0.566 0.551 0.258- 119 1.74 69 1.75 106 1.77 118 1.79 108 1.79 67 1.96 37 2.58 38 2.60
40 0.309 0.800 0.256- 100 1.78 121 1.79 102 1.79 104 1.80 105 1.80 103 1.83 36 2.50 35 2.53
41 0.719 0.603 0.382- 177 1.90 179 2.00
42 0.819 0.397 0.284- 6 1.74 10 1.75 21 1.77
43 0.803 0.199 0.229- 5 1.67 2 1.76 10 1.87
44 0.800 0.400 0.230- 5 1.66 22 1.78 10 1.84
45 0.814 0.203 0.286- 1 1.77 6 1.78 10 1.81
46 0.063 0.151 0.280- 8 1.70 3 1.76 9 1.76
47 0.060 0.449 0.225- 4 1.75 27 1.76 29 1.81
48 0.060 0.155 0.227- 7 1.69 4 1.77 9 1.87
49 0.064 0.449 0.279- 28 1.70 3 1.76 29 1.78
50 0.921 0.050 0.198- 7 1.66 2 1.91
51 0.925 0.054 0.313- 8 1.64 1 1.88
52 0.197 0.051 0.312- 8 1.65 11 1.84
53 0.198 0.048 0.198- 7 1.66 12 1.92
54 0.168 0.300 0.197- 15 1.64 4 1.82
55 0.248 0.298 0.332- 16 1.57
56 0.995 0.301 0.309- 6 1.67 3 1.67
57 0.937 0.301 0.197- 5 1.66 4 1.78
58 0.909 0.053 0.255- 9 1.78 2 1.85 1 1.98
59 0.211 0.051 0.255- 9 1.79 12 1.85 11 1.95
60 0.160 0.300 0.255- 3 1.70 20 1.71 4 2.18
61 0.958 0.300 0.253- 3 1.71 10 1.82 4 1.96
62 0.310 0.396 0.284- 16 1.76 20 1.78 31 1.78
63 0.307 0.199 0.229- 15 1.67 12 1.78 20 1.84
64 0.306 0.404 0.229- 15 1.68 32 1.74 20 1.90
65 0.311 0.201 0.284- 16 1.76 11 1.76 20 1.77
66 0.559 0.152 0.281- 18 1.70 19 1.75 13 1.77
67 0.559 0.443 0.229- 37 1.68 14 1.74 39 1.96
68 0.560 0.156 0.228- 17 1.70 14 1.75 19 1.89
69 0.563 0.448 0.283- 38 1.75 39 1.75 13 1.76
70 0.423 0.048 0.199- 17 1.66 12 1.91
71 0.422 0.053 0.313- 18 1.65 11 1.88
72 0.695 0.055 0.313- 18 1.64 1 1.87
73 0.697 0.048 0.199- 17 1.65 2 1.92
74 0.666 0.300 0.197- 5 1.66 14 1.79
75 0.783 0.325 0.336- 6 1.54
76 0.481 0.298 0.310- 16 1.64 13 1.70
77 0.440 0.301 0.197- 15 1.67 14 1.76
78 0.409 0.052 0.256- 19 1.79 12 1.89 11 1.94
79 0.711 0.053 0.256- 19 1.79 2 1.91 1 1.91
80 0.659 0.300 0.258- 13 1.70 10 1.72
81 0.454 0.301 0.254- 13 1.70 20 1.77 14 2.02
82 0.811 0.903 0.283- 26 1.71 1 1.78 30 1.81
83 0.806 0.699 0.230- 25 1.68 22 1.77 30 1.79
84 0.809 0.902 0.230- 25 1.69 2 1.75 30 1.81
85 0.811 0.698 0.283- 26 1.71 30 1.79 21 1.79
86 0.062 0.650 0.281- 28 1.68 23 1.77 29 1.84
87 0.059 0.948 0.228- 7 1.68 9 1.78 24 1.79
88 0.062 0.648 0.226- 27 1.74 29 1.76 24 1.76
89 0.059 0.948 0.282- 8 1.69 23 1.77 9 1.79
90 0.897 0.550 0.200- 27 1.62 22 1.72
91 0.928 0.546 0.312- 28 1.62 21 1.85
92 0.195 0.547 0.312- 28 1.63 31 1.78
93 0.135 0.551 0.180- 27 1.58
94 0.175 0.799 0.199- 35 1.65 24 1.89
95 0.172 0.800 0.312- 36 1.65 23 1.90
96 0.951 0.799 0.312- 26 1.67 23 1.85
97 0.945 0.798 0.199- 25 1.66 24 1.89
98 0.910 0.548 0.255- 29 1.80 22 1.89 21 1.90
99 0.215 0.548 0.255- 32 1.81 29 1.81 31 1.97
100 0.159 0.799 0.255- 40 1.78 24 1.90 23 1.91
101 0.961 0.799 0.255- 30 1.79 23 1.89 24 1.91
102 0.310 0.902 0.283- 36 1.70 11 1.77 40 1.79
103 0.310 0.695 0.229- 35 1.70 32 1.73 40 1.83
104 0.312 0.900 0.229- 35 1.68 12 1.77 40 1.80
105 0.309 0.697 0.283- 36 1.69 40 1.80 31 1.80
106 0.562 0.649 0.285- 33 1.77 38 1.77 39 1.77
107 0.561 0.949 0.230- 17 1.68 19 1.77 34 1.77
108 0.560 0.649 0.231- 37 1.68 34 1.78 39 1.79
109 0.559 0.948 0.283- 18 1.69 33 1.78 19 1.80
110 0.416 0.551 0.201- 37 1.68 32 1.81
111 0.412 0.547 0.313- 38 1.72 31 1.75
112 0.708 0.545 0.312- 38 1.79 21 1.84
113 0.689 0.552 0.199- 37 1.62 22 1.95
114 0.670 0.800 0.200- 25 1.66 34 1.88
115 0.673 0.801 0.313- 26 1.67 33 1.84
116 0.446 0.800 0.313- 36 1.66 33 1.88
117 0.450 0.796 0.200- 35 1.66 34 1.90
118 0.414 0.546 0.258- 32 1.68 39 1.79 31 2.00
119 0.713 0.547 0.256- 39 1.74 22 1.85 21 1.92
120 0.658 0.800 0.257- 30 1.80 34 1.88 33 1.90
121 0.461 0.798 0.256- 40 1.79 34 1.88 33 1.95
122 0.609 0.465 0.345-
123 0.378 0.316 0.842-
124 0.283 0.335 0.822-
125 0.385 0.723 0.825- 160 1.14
126 0.407 0.483 0.802- 161 1.09
127 0.517 0.584 0.807- 161 1.12
128 0.419 0.708 0.775- 162 1.08
129 0.309 0.608 0.771- 162 1.09
130 0.441 0.468 0.753- 163 1.09
131 0.552 0.568 0.757- 163 1.09
132 0.452 0.694 0.726- 164 1.09
133 0.342 0.594 0.722- 164 1.09
134 0.475 0.455 0.704- 165 1.09
135 0.585 0.555 0.708- 165 1.09
136 0.487 0.681 0.677- 166 1.09
137 0.377 0.581 0.673- 166 1.09
138 0.510 0.441 0.655- 167 1.09
139 0.620 0.542 0.659- 167 1.09
140 0.522 0.666 0.627- 168 1.09
141 0.411 0.566 0.624- 168 1.09
142 0.544 0.424 0.606- 169 1.09
143 0.653 0.525 0.609- 169 1.09
144 0.552 0.647 0.578- 170 1.09
145 0.442 0.546 0.575- 170 1.10
146 0.575 0.405 0.557- 171 1.10
147 0.684 0.507 0.560- 171 1.09
148 0.574 0.630 0.529- 172 1.10
149 0.470 0.522 0.525- 172 1.10
150 0.614 0.393 0.507- 173 1.10
151 0.716 0.501 0.510- 173 1.09
152 0.592 0.622 0.481- 174 1.10
153 0.502 0.505 0.475- 174 1.09
154 0.662 0.399 0.457- 175 1.10
155 0.752 0.515 0.463- 175 1.09
156 0.617 0.631 0.434- 176 1.10
157 0.540 0.510 0.427- 176 1.06
158 0.702 0.434 0.399- 177 1.11
159 0.792 0.514 0.422- 177 1.27
160 0.363 0.629 0.824- 125 1.14 161 1.43
161 0.424 0.574 0.803- 126 1.09 127 1.12 160 1.43 162 1.53
162 0.399 0.618 0.775- 128 1.08 129 1.09 163 1.50 161 1.53
163 0.461 0.558 0.753- 130 1.09 131 1.09 164 1.50 162 1.50
164 0.433 0.604 0.726- 133 1.09 132 1.09 165 1.49 163 1.50
165 0.495 0.545 0.704- 134 1.09 135 1.09 166 1.49 164 1.49
166 0.467 0.591 0.677- 136 1.09 137 1.09 167 1.49 165 1.49
167 0.529 0.532 0.655- 138 1.09 139 1.09 168 1.49 166 1.49
168 0.502 0.575 0.628- 140 1.09 141 1.09 169 1.49 167 1.49
169 0.563 0.515 0.606- 142 1.09 143 1.09 168 1.49 170 1.49
170 0.533 0.556 0.578- 144 1.09 145 1.10 169 1.49 171 1.49
171 0.593 0.496 0.556- 147 1.09 146 1.10 172 1.49 170 1.49
172 0.560 0.538 0.529- 149 1.10 148 1.10 171 1.49 173 1.50
173 0.626 0.485 0.507- 151 1.09 150 1.10 174 1.49 172 1.50
174 0.589 0.529 0.480- 153 1.09 152 1.10 173 1.49 175 1.49
175 0.665 0.491 0.458- 155 1.09 154 1.10 176 1.48 174 1.49
176 0.620 0.539 0.433- 157 1.06 156 1.10 177 1.39 175 1.48
177 0.693 0.510 0.412- 158 1.11 159 1.27 176 1.39 41 1.90
178 0.463 0.565 0.377-
179 0.707 0.754 0.399- 41 2.00
180 0.851 0.849 0.370-
LATTYP: Found a simple tetragonal cell.
ALAT = 11.8052891300
C/A-ratio = 4.2353897011
Lattice vectors:
A1 = ( 11.8052891300, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 11.8052891300, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 50.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 6968.2426
direct lattice vectors reciprocal lattice vectors
11.805289130 0.000000000 0.000000000 0.084707794 0.000000000 0.000000000
0.000000000 11.805289130 0.000000000 0.000000000 0.084707794 0.000000000
0.000000000 0.000000000 50.000000000 0.000000000 0.000000000 0.020000000
length of vectors
11.805289130 11.805289130 50.000000000 0.084707794 0.084707794 0.020000000
position of ions in fractional coordinates (direct lattice)
0.808662140 0.053460260 0.287019110
0.810761090 0.050149320 0.226379370
0.054417600 0.299946390 0.278519450
0.049818610 0.302152110 0.220462520
0.801475700 0.300529020 0.206095560
0.853601880 0.305787570 0.310303570
0.059724700 0.048913030 0.204617730
0.060602260 0.051860340 0.305135150
0.060000830 0.048500820 0.254850200
0.804976780 0.299836960 0.257887940
0.309447700 0.051726780 0.286406850
0.309399100 0.049162790 0.225986930
0.547063550 0.300962080 0.279453920
0.550565990 0.299709790 0.220387040
0.302645310 0.300921740 0.205397570
0.341716610 0.298270810 0.309608390
0.560304270 0.047948430 0.205498710
0.558929970 0.053052620 0.306062720
0.560126590 0.048966060 0.256056420
0.304903830 0.297830440 0.257293780
0.816482610 0.547102920 0.285911120
0.804098180 0.549894110 0.226443330
0.059118900 0.798813930 0.285268090
0.060658200 0.797249400 0.225116660
0.808067820 0.799108360 0.206212800
0.811602380 0.799537240 0.307219850
0.034692820 0.551866550 0.200621270
0.060994630 0.547109260 0.303859320
0.062021710 0.549711960 0.252718080
0.810192840 0.800389440 0.256593650
0.305727450 0.546187820 0.288234860
0.328598890 0.549112050 0.230815800
0.561416180 0.798848840 0.287305330
0.560508730 0.799024620 0.227209560
0.311263340 0.797828440 0.205678090
0.309058960 0.799503010 0.306204630
0.556152310 0.550511060 0.206870050
0.557005650 0.542602850 0.310321500
0.565723890 0.551457780 0.258472000
0.309492300 0.799972870 0.256204990
0.718607990 0.602579330 0.381670950
0.818957430 0.397228970 0.284171640
0.802833420 0.198673970 0.229240950
0.800092550 0.399887040 0.229629290
0.814242140 0.203459900 0.285937410
0.063158040 0.151215660 0.280418350
0.060264570 0.448822550 0.225361250
0.059690460 0.155326950 0.227102820
0.064233850 0.448659680 0.279162320
0.921311290 0.049662980 0.198471120
0.924978250 0.054265350 0.312641290
0.196986130 0.050848920 0.311953300
0.197836190 0.048160610 0.198178130
0.168189330 0.299827980 0.197018450
0.247759610 0.297971600 0.331936300
0.994937910 0.301466120 0.308904460
0.936905380 0.301112070 0.197016800
0.909021290 0.053496470 0.255239920
0.211351980 0.050797410 0.254936490
0.160439060 0.299815370 0.255398970
0.957847400 0.300051650 0.253082490
0.310021780 0.396367660 0.284216800
0.306774600 0.199322340 0.228661920
0.305594650 0.403796020 0.228587190
0.311417620 0.200535300 0.284098250
0.559397120 0.151739950 0.281372020
0.558960740 0.442625580 0.228815870
0.559557630 0.155622310 0.227960820
0.562718080 0.448003700 0.283478080
0.422758380 0.048214320 0.198832730
0.421791430 0.053373590 0.312921490
0.694993510 0.054878710 0.313093960
0.697287070 0.048399850 0.198786250
0.665880270 0.299575010 0.197146540
0.783362990 0.325374720 0.335761800
0.480737090 0.297896290 0.309518700
0.439506770 0.301367260 0.196800390
0.408699510 0.051903420 0.255578280
0.711430800 0.052738810 0.256439870
0.659282430 0.299829320 0.258102510
0.453879550 0.300557590 0.253629570
0.811337430 0.903490240 0.283265980
0.805733340 0.699013120 0.229984190
0.808958810 0.902227730 0.229542020
0.811453100 0.697971770 0.282881350
0.062021560 0.650318260 0.280722650
0.059417130 0.947896610 0.228367760
0.062015580 0.647843980 0.226321930
0.059220230 0.948389900 0.281759680
0.897261130 0.549939240 0.200077100
0.927993940 0.545703030 0.311800770
0.194577750 0.546592820 0.312330460
0.134956930 0.551170610 0.179699960
0.174901320 0.799289290 0.198779310
0.171636890 0.799543190 0.312409430
0.951319750 0.798518300 0.312058700
0.945067400 0.798162320 0.198898690
0.909581630 0.548192200 0.254886930
0.215172840 0.547732600 0.255054480
0.158865340 0.799005740 0.255097230
0.961308390 0.798535660 0.255320490
0.309705930 0.902442850 0.282555880
0.310026130 0.694658390 0.229297140
0.311827120 0.900151880 0.229163610
0.308570510 0.696669920 0.282607520
0.562176680 0.649094150 0.285402600
0.560627160 0.948902190 0.229686320
0.559872370 0.649108450 0.231006180
0.558824650 0.948399700 0.283026670
0.416278110 0.550535020 0.201178720
0.411582410 0.546586950 0.312665880
0.708294720 0.545218280 0.312439720
0.689047170 0.551665230 0.198517090
0.669874220 0.799769930 0.199847150
0.672729860 0.801071770 0.313152580
0.446118750 0.800059640 0.313244820
0.449669580 0.796313830 0.199676940
0.414250100 0.546426600 0.257542090
0.712537190 0.547329960 0.256440820
0.658115460 0.799620520 0.256879740
0.460860780 0.798025800 0.256417350
0.609233720 0.464933850 0.345215830
0.377607100 0.316181980 0.841826970
0.283427530 0.335148290 0.821843170
0.385094580 0.722913050 0.824664520
0.406838460 0.482897940 0.802361860
0.516946470 0.583830060 0.806740440
0.418864890 0.707806610 0.775118370
0.308766730 0.607675620 0.770903660
0.441225610 0.467996610 0.752915560
0.551538110 0.567835860 0.757265300
0.452200970 0.694065950 0.726235020
0.342302180 0.593845410 0.721847470
0.475306690 0.454974620 0.703625780
0.585356070 0.554886360 0.708130580
0.487013240 0.681124620 0.677003900
0.376857730 0.581261950 0.672571040
0.510410760 0.441231320 0.654739100
0.619987730 0.541758790 0.658974730
0.521974020 0.665690600 0.627457690
0.411191460 0.566257700 0.623550380
0.543613990 0.424154380 0.606002040
0.653430760 0.524998070 0.609368550
0.552053770 0.646985600 0.577856690
0.442122460 0.546218300 0.574593790
0.575097520 0.405282140 0.556941050
0.684318130 0.507267490 0.559636690
0.573651010 0.629549090 0.528838790
0.470442370 0.522265710 0.525055620
0.613526830 0.393257540 0.507033500
0.716096000 0.501313890 0.510485970
0.591979210 0.621892100 0.480811810
0.502163370 0.505283420 0.475118890
0.662010300 0.398802900 0.456818680
0.752008930 0.514761070 0.462809740
0.617186480 0.631389230 0.434439360
0.539951000 0.509803260 0.426571210
0.702289500 0.434328040 0.399326770
0.791895660 0.514341860 0.421782830
0.363463710 0.629181740 0.824068510
0.423653460 0.573722810 0.802999270
0.398783700 0.618334090 0.774922710
0.461285800 0.558130540 0.753105710
0.432640310 0.603547220 0.726023050
0.494925010 0.545489430 0.703908830
0.467324740 0.590569370 0.676782130
0.529464720 0.531938060 0.654806170
0.501944020 0.575217190 0.627545890
0.562619340 0.514911370 0.605606750
0.533038390 0.556310340 0.578308390
0.593434220 0.496259010 0.556207480
0.560262980 0.537697140 0.529149900
0.626263840 0.485359010 0.506798040
0.588947940 0.528739500 0.480331560
0.664613860 0.491482890 0.458181930
0.620065960 0.538754140 0.432958800
0.692667740 0.510200110 0.412073770
0.463040980 0.565208630 0.376647520
0.707306180 0.754418030 0.399234000
0.850818400 0.849056170 0.369768260
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.042353897 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.042353897 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.020000000 0.000000000 0.000000000 1.000000000
Length of vectors
0.042353897 0.042353897 0.020000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.042354 0.000000 0.000000 1.000000
0.000000 0.042354 0.000000 1.000000
0.042354 0.042354 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 478
number of dos NEDOS = 301 number of ions NIONS = 180
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 900000
max r-space proj IRMAX = 1473 max aug-charges IRDMAX= 4517
dimension x,y,z NGX = 60 NGY = 60 NGZ = 250
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 500
support grid NGXF= 120 NGYF= 120 NGZF= 500
ions per type = 41 80 38 18 3
NGX,Y,Z is equivalent to a cutoff of 8.45, 8.45, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.90, 16.90, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 19.25 19.25 81.54*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.318E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 12.01 35.45
Ionic Valenz
ZVAL = 4.00 6.00 1.00 4.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.77 0.99
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 775.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.52E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 38.71 261.24
Fermi-wavevector in a.u.,A,eV,Ry = 0.787289 1.487761 8.433222 0.619824
Thomas-Fermi vector in A = 1.892000
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 90
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 6968.24
direct lattice vectors reciprocal lattice vectors
11.805289130 0.000000000 0.000000000 0.084707794 0.000000000 0.000000000
0.000000000 11.805289130 0.000000000 0.000000000 0.084707794 0.000000000
0.000000000 0.000000000 50.000000000 0.000000000 0.000000000 0.020000000
length of vectors
11.805289130 11.805289130 50.000000000 0.084707794 0.084707794 0.020000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.04235390 0.00000000 0.00000000 0.250
0.00000000 0.04235390 0.00000000 0.250
0.04235390 0.04235390 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.80866214 0.05346026 0.28701911
0.81076109 0.05014932 0.22637937
0.05441760 0.29994639 0.27851945
0.04981861 0.30215211 0.22046252
0.80147570 0.30052902 0.20609556
0.85360188 0.30578757 0.31030357
0.05972470 0.04891303 0.20461773
0.06060226 0.05186034 0.30513515
0.06000083 0.04850082 0.25485020
0.80497678 0.29983696 0.25788794
0.30944770 0.05172678 0.28640685
0.30939910 0.04916279 0.22598693
0.54706355 0.30096208 0.27945392
0.55056599 0.29970979 0.22038704
0.30264531 0.30092174 0.20539757
0.34171661 0.29827081 0.30960839
0.56030427 0.04794843 0.20549871
0.55892997 0.05305262 0.30606272
0.56012659 0.04896606 0.25605642
0.30490383 0.29783044 0.25729378
0.81648261 0.54710292 0.28591112
0.80409818 0.54989411 0.22644333
0.05911890 0.79881393 0.28526809
0.06065820 0.79724940 0.22511666
0.80806782 0.79910836 0.20621280
0.81160238 0.79953724 0.30721985
0.03469282 0.55186655 0.20062127
0.06099463 0.54710926 0.30385932
0.06202171 0.54971196 0.25271808
0.81019284 0.80038944 0.25659365
0.30572745 0.54618782 0.28823486
0.32859889 0.54911205 0.23081580
0.56141618 0.79884884 0.28730533
0.56050873 0.79902462 0.22720956
0.31126334 0.79782844 0.20567809
0.30905896 0.79950301 0.30620463
0.55615231 0.55051106 0.20687005
0.55700565 0.54260285 0.31032150
0.56572389 0.55145778 0.25847200
0.30949230 0.79997287 0.25620499
0.71860799 0.60257933 0.38167095
0.81895743 0.39722897 0.28417164
0.80283342 0.19867397 0.22924095
0.80009255 0.39988704 0.22962929
0.81424214 0.20345990 0.28593741
0.06315804 0.15121566 0.28041835
0.06026457 0.44882255 0.22536125
0.05969046 0.15532695 0.22710282
0.06423385 0.44865968 0.27916232
0.92131129 0.04966298 0.19847112
0.92497825 0.05426535 0.31264129
0.19698613 0.05084892 0.31195330
0.19783619 0.04816061 0.19817813
0.16818933 0.29982798 0.19701845
0.24775961 0.29797160 0.33193630
0.99493791 0.30146612 0.30890446
0.93690538 0.30111207 0.19701680
0.90902129 0.05349647 0.25523992
0.21135198 0.05079741 0.25493649
0.16043906 0.29981537 0.25539897
0.95784740 0.30005165 0.25308249
0.31002178 0.39636766 0.28421680
0.30677460 0.19932234 0.22866192
0.30559465 0.40379602 0.22858719
0.31141762 0.20053530 0.28409825
0.55939712 0.15173995 0.28137202
0.55896074 0.44262558 0.22881587
0.55955763 0.15562231 0.22796082
0.56271808 0.44800370 0.28347808
0.42275838 0.04821432 0.19883273
0.42179143 0.05337359 0.31292149
0.69499351 0.05487871 0.31309396
0.69728707 0.04839985 0.19878625
0.66588027 0.29957501 0.19714654
0.78336299 0.32537472 0.33576180
0.48073709 0.29789629 0.30951870
0.43950677 0.30136726 0.19680039
0.40869951 0.05190342 0.25557828
0.71143080 0.05273881 0.25643987
0.65928243 0.29982932 0.25810251
0.45387955 0.30055759 0.25362957
0.81133743 0.90349024 0.28326598
0.80573334 0.69901312 0.22998419
0.80895881 0.90222773 0.22954202
0.81145310 0.69797177 0.28288135
0.06202156 0.65031826 0.28072265
0.05941713 0.94789661 0.22836776
0.06201558 0.64784398 0.22632193
0.05922023 0.94838990 0.28175968
0.89726113 0.54993924 0.20007710
0.92799394 0.54570303 0.31180077
0.19457775 0.54659282 0.31233046
0.13495693 0.55117061 0.17969996
0.17490132 0.79928929 0.19877931
0.17163689 0.79954319 0.31240943
0.95131975 0.79851830 0.31205870
0.94506740 0.79816232 0.19889869
0.90958163 0.54819220 0.25488693
0.21517284 0.54773260 0.25505448
0.15886534 0.79900574 0.25509723
0.96130839 0.79853566 0.25532049
0.30970593 0.90244285 0.28255588
0.31002613 0.69465839 0.22929714
0.31182712 0.90015188 0.22916361
0.30857051 0.69666992 0.28260752
0.56217668 0.64909415 0.28540260
0.56062716 0.94890219 0.22968632
0.55987237 0.64910845 0.23100618
0.55882465 0.94839970 0.28302667
0.41627811 0.55053502 0.20117872
0.41158241 0.54658695 0.31266588
0.70829472 0.54521828 0.31243972
0.68904717 0.55166523 0.19851709
0.66987422 0.79976993 0.19984715
0.67272986 0.80107177 0.31315258
0.44611875 0.80005964 0.31324482
0.44966958 0.79631383 0.19967694
0.41425010 0.54642660 0.25754209
0.71253719 0.54732996 0.25644082
0.65811546 0.79962052 0.25687974
0.46086078 0.79802580 0.25641735
0.60923372 0.46493385 0.34521583
0.37760710 0.31618198 0.84182697
0.28342753 0.33514829 0.82184317
0.38509458 0.72291305 0.82466452
0.40683846 0.48289794 0.80236186
0.51694647 0.58383006 0.80674044
0.41886489 0.70780661 0.77511837
0.30876673 0.60767562 0.77090366
0.44122561 0.46799661 0.75291556
0.55153811 0.56783586 0.75726530
0.45220097 0.69406595 0.72623502
0.34230218 0.59384541 0.72184747
0.47530669 0.45497462 0.70362578
0.58535607 0.55488636 0.70813058
0.48701324 0.68112462 0.67700390
0.37685773 0.58126195 0.67257104
0.51041076 0.44123132 0.65473910
0.61998773 0.54175879 0.65897473
0.52197402 0.66569060 0.62745769
0.41119146 0.56625770 0.62355038
0.54361399 0.42415438 0.60600204
0.65343076 0.52499807 0.60936855
0.55205377 0.64698560 0.57785669
0.44212246 0.54621830 0.57459379
0.57509752 0.40528214 0.55694105
0.68431813 0.50726749 0.55963669
0.57365101 0.62954909 0.52883879
0.47044237 0.52226571 0.52505562
0.61352683 0.39325754 0.50703350
0.71609600 0.50131389 0.51048597
0.59197921 0.62189210 0.48081181
0.50216337 0.50528342 0.47511889
0.66201030 0.39880290 0.45681868
0.75200893 0.51476107 0.46280974
0.61718648 0.63138923 0.43443936
0.53995100 0.50980326 0.42657121
0.70228950 0.43432804 0.39932677
0.79189566 0.51434186 0.42178283
0.36346371 0.62918174 0.82406851
0.42365346 0.57372281 0.80299927
0.39878370 0.61833409 0.77492271
0.46128580 0.55813054 0.75310571
0.43264031 0.60354722 0.72602305
0.49492501 0.54548943 0.70390883
0.46732474 0.59056937 0.67678213
0.52946472 0.53193806 0.65480617
0.50194402 0.57521719 0.62754589
0.56261934 0.51491137 0.60560675
0.53303839 0.55631034 0.57830839
0.59343422 0.49625901 0.55620748
0.56026298 0.53769714 0.52914990
0.62626384 0.48535901 0.50679804
0.58894794 0.52873950 0.48033156
0.66461386 0.49148289 0.45818193
0.62006596 0.53875414 0.43295880
0.69266774 0.51020011 0.41207377
0.46304098 0.56520863 0.37664752
0.70730618 0.75441803 0.39923400
0.85081840 0.84905617 0.36976826
position of ions in cartesian coordinates (Angst):
9.54649037 0.63111383 14.35095550
9.57126908 0.59202722 11.31896850
0.64241550 3.54095386 13.92597250
0.58812310 3.56699302 11.02312600
9.46165237 3.54783197 10.30477800
10.07701700 3.60991068 15.51517850
0.70506735 0.57743246 10.23088650
0.71542720 0.61222631 15.25675750
0.70832715 0.57256620 12.74251000
9.50298363 3.53966200 12.89439700
3.65311957 0.61064959 14.32034250
3.65254583 0.58038095 11.29934650
6.45824338 3.55294437 13.97269600
6.49959070 3.53816073 11.01935200
3.57281539 3.55246815 10.26987850
4.03406338 3.52117315 15.48041950
6.61455391 0.56604508 10.27493550
6.59832990 0.62630152 15.30313600
6.61245634 0.57805850 12.80282100
3.59947787 3.51597446 12.86468900
9.63881328 6.45870815 14.29555600
9.49261150 6.49165896 11.32216650
0.69791571 9.43022940 14.26340450
0.71608759 9.41175968 11.25583300
9.53947425 9.43370524 10.31064000
9.58120075 9.43876829 15.36099250
0.40955877 6.51494418 10.03106350
0.72005924 6.45878300 15.19296600
0.73218422 6.48950863 12.63590400
9.56456073 9.44882876 12.82968250
3.60920094 6.44790513 14.41174300
3.87920490 6.48242652 11.54079000
6.62768033 9.43064153 14.36526650
6.61696762 9.43271666 11.36047800
3.67455372 9.41859541 10.28390450
3.64853038 9.43836419 15.31023150
6.56553882 6.49894223 10.34350250
6.57561275 6.40558353 15.51607500
6.67853409 6.51011854 12.92360000
3.65364609 9.44391103 12.81024950
8.48337509 7.11362321 19.08354750
9.66802925 4.68940284 14.20858200
9.47768065 2.34540366 11.46204750
9.44532388 4.72078213 11.48146450
9.61236388 2.40190295 14.29687050
0.74559892 1.78514459 14.02091750
0.71144067 5.29847997 11.26806250
0.70466314 1.83367955 11.35514100
0.75829917 5.29655724 13.95811600
10.87634616 0.58628584 9.92355600
10.91963568 0.64061815 15.63206450
2.32547822 0.60028620 15.59766500
2.33551342 0.56854993 9.90890650
1.98552367 3.53955599 9.85092250
2.92487383 3.51764089 16.59681500
11.74552969 3.55889471 15.44522300
11.06043890 3.55471505 9.85084000
10.73125915 0.63154130 12.76199600
2.49507123 0.59967811 12.74682450
1.89402949 3.53940713 12.76994850
11.30766550 3.54219648 12.65412450
3.65989675 4.67923483 14.21084000
3.62156285 2.35305785 11.43309600
3.60763320 4.76692877 11.42935950
3.67637504 2.36737720 14.20491250
6.60384474 1.79133398 14.06860100
6.59869315 5.22532295 11.44079350
6.60573961 1.83716636 11.39804100
6.64304963 5.28881321 14.17390400
4.99078491 0.56918399 9.94163650
4.97936978 0.63009066 15.64607450
8.20459933 0.64785904 15.65469800
8.23167547 0.57137422 9.93931250
7.86090911 3.53656961 9.85732700
9.24782659 3.84114265 16.78809000
5.67524034 3.51675183 15.47593500
5.18850449 3.55772764 9.84001950
4.82481588 0.61273488 12.77891400
8.39864629 0.62259690 12.82199350
7.78301970 3.53957181 12.90512550
5.35817932 3.54816925 12.68147850
9.57807294 10.66596351 14.16329900
9.51191504 8.25205199 11.49920950
9.54999265 10.65105921 11.47710100
9.57943846 8.23975855 14.14406750
0.73218245 7.67719509 14.03613250
0.70143640 11.19019355 11.41838800
0.73211185 7.64798550 11.31609650
0.69911194 11.19601698 14.08798400
10.59242706 6.49219173 10.00385500
10.95523677 6.44218205 15.59003850
2.29704660 6.45268628 15.61652300
1.59320558 6.50672841 8.98499800
2.06476065 9.43584117 9.93896550
2.02622311 9.43883853 15.62047150
11.23060470 9.42673941 15.60293500
11.15679390 9.42253696 9.94493450
10.73787413 6.47156742 12.74434650
2.54017759 6.46614171 12.75272400
1.87545127 9.43249378 12.75486150
11.34852349 9.42694435 12.76602450
3.65616805 10.65359877 14.12779400
3.65994810 8.20064314 11.46485700
3.68120931 10.62655320 11.45818050
3.64276409 8.22438983 14.13037600
6.63665825 7.66274411 14.27013000
6.61836572 11.20206471 11.48431600
6.60945520 7.66291293 11.55030900
6.59708657 11.19613267 14.15133350
4.91428345 6.49922509 10.05893600
4.85884935 6.45261698 15.63329400
8.36162396 6.43645943 15.62198600
8.13440107 6.51256754 9.92585450
7.90805885 9.44151526 9.99235750
7.94177050 9.45688386 15.65762900
5.26656083 9.44493537 15.66224100
5.30847940 9.40071500 9.98384700
4.89034220 6.45072400 12.87710450
8.41170754 6.46138843 12.82204100
7.76924329 9.43975143 12.84398700
5.44059476 9.42092530 12.82086750
7.19218021 5.48867853 17.26079150
4.45776099 3.73261969 42.09134850
3.34594394 3.95652246 41.09215850
4.54615286 8.53419757 41.23322600
4.80284565 5.70074980 40.11809300
6.10270254 6.89228266 40.33702200
4.94482113 8.35586168 38.75591850
3.64508052 7.17378639 38.54518300
5.20879590 5.52483529 37.64577800
6.51106685 6.70346651 37.86326500
5.33836320 8.19364922 36.31175100
4.04097620 7.01051676 36.09237350
5.61113290 5.37110694 35.18128900
6.91029765 6.55059391 35.40652900
5.74933211 8.04087307 33.85019500
4.44891446 6.86196538 33.62855200
6.02554660 5.20886331 32.73695500
7.31913441 6.39561915 32.94873650
6.16205422 7.85867000 31.37288450
4.85423407 6.68483587 31.17751900
6.41752033 5.00726509 30.30010200
7.71393905 6.19775401 30.46842750
6.51715437 7.63785207 28.89283450
5.21938347 6.44826496 28.72968950
6.78919250 4.78447284 27.84705250
8.07857338 5.98843939 27.98183450
6.77211603 7.43200903 26.44193950
5.55370820 6.16549771 26.25278100
7.24286162 4.64251896 25.35167500
8.45372032 5.91815542 25.52429850
6.98848573 7.34161605 24.04059050
5.92818377 5.96501687 23.75594450
7.81522300 4.70798354 22.84093400
8.87768285 6.07690326 23.14048700
7.28606484 7.45373241 21.72196800
6.37427767 6.01837488 21.32856050
8.29073060 5.12736809 19.96633850
9.34855723 6.07195437 21.08914150
4.29079418 7.42767236 41.20342550
5.00135159 6.77296365 40.14996350
4.70775688 7.29961271 38.74613550
5.44561224 6.58889240 37.65528550
5.10744395 7.12504944 36.30115250
5.84273284 6.43966044 35.19544150
5.51690367 6.97184216 33.83910650
6.25048410 6.27968260 32.74030850
5.92559428 6.79060524 31.37729450
6.64188398 6.07867760 30.28033750
6.29267231 6.56740441 28.91541950
7.00566255 5.85848110 27.81037400
6.61406647 6.34767020 26.45749500
7.39322570 5.72980344 25.33990200
6.95270071 6.24192267 24.01657800
7.84595878 5.80209762 22.90909650
7.32005794 6.36014839 21.64794000
8.17714294 6.02305981 20.60368850
5.46633265 6.67245130 18.83237600
8.34995396 8.90612297 19.96170000
10.04415721 10.02335357 18.48841300
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 126603
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 126630
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 126630
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 126664
maximum and minimum number of plane-waves per node : 126664 126603
maximum number of plane-waves: 126664
maximum index in each direction:
IXMAX= 19 IYMAX= 19 IZMAX= 81
IXMIN= -19 IYMIN= -19 IZMIN= -81
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 336 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 2456416. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 18424. kBytes
fftplans : 124726. kBytes
grid : 324979. kBytes
one-center: 552. kBytes
wavefun : 1957735. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ =163
(NGX =120 NGY =120 NGZ =500)
gives a total of 247923 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 775.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1396
Maximum index for augmentation-charges 2115 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.093
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 4352
total energy-change (2. order) : 0.7442759E+04 (-0.2731513E+05)
number of electron 775.0000000 magnetization
augmentation part 775.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -767278.43562960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2281.50670984
PAW double counting = 34347.35048480 -33780.84744713
entropy T*S EENTRO = -0.00956228
eigenvalues EBANDS = -3056.33235518
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7442.75909604 eV
energy without entropy = 7442.76865832 energy(sigma->0) = 7442.76228346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 5416
total energy-change (2. order) :-0.7218236E+04 (-0.6891583E+04)
number of electron 775.0000000 magnetization
augmentation part 775.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -767278.43562960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2281.50670984
PAW double counting = 34347.35048480 -33780.84744713
entropy T*S EENTRO = -0.02915391
eigenvalues EBANDS = -10274.54868384
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.52317574 eV
energy without entropy = 224.55232965 energy(sigma->0) = 224.53289371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) :-0.1503688E+04 (-0.1493828E+04)
number of electron 775.0000000 magnetization
augmentation part 775.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -767278.43562960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2281.50670984
PAW double counting = 34347.35048480 -33780.84744713
entropy T*S EENTRO = -0.03371781
eigenvalues EBANDS = -11778.23215514
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1279.16485945 eV
energy without entropy = -1279.13114165 energy(sigma->0) = -1279.15362019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) :-0.5382509E+02 (-0.5348198E+02)
number of electron 775.0000000 magnetization
augmentation part 775.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -767278.43562960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2281.50670984
PAW double counting = 34347.35048480 -33780.84744713
entropy T*S EENTRO = -0.02340691
eigenvalues EBANDS = -11832.06755592
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1332.98994933 eV
energy without entropy = -1332.96654242 energy(sigma->0) = -1332.98214703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4944
total energy-change (2. order) :-0.1654338E+01 (-0.1648907E+01)
number of electron 775.0000019 magnetization
augmentation part 57.0521213 magnetization
Broyden mixing:
rms(total) = 0.83851E+01 rms(broyden)= 0.83779E+01
rms(prec ) = 0.84697E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -767278.43562960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2281.50670984
PAW double counting = 34347.35048480 -33780.84744713
entropy T*S EENTRO = -0.02323259
eigenvalues EBANDS = -11833.72206822
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1334.64428731 eV
energy without entropy = -1334.62105472 energy(sigma->0) = -1334.63654311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4368
total energy-change (2. order) : 0.1396824E+03 (-0.5550683E+02)
number of electron 775.0000025 magnetization
augmentation part 45.6663323 magnetization
Broyden mixing:
rms(total) = 0.39373E+01 rms(broyden)= 0.39346E+01
rms(prec ) = 0.39590E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0921
1.0921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -768864.77579602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2375.77810240
PAW double counting = 53904.30954497 -53361.14404084
entropy T*S EENTRO = -0.01635701
eigenvalues EBANDS = -10178.64021225
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1194.96186318 eV
energy without entropy = -1194.94550616 energy(sigma->0) = -1194.95641084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4584
total energy-change (2. order) : 0.4534857E-01 (-0.9625008E+01)
number of electron 775.0000023 magnetization
augmentation part 45.5205870 magnetization
Broyden mixing:
rms(total) = 0.22763E+01 rms(broyden)= 0.22753E+01
rms(prec ) = 0.23598E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0693
0.9112 1.2274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -769517.57063617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2389.15290295
PAW double counting = 72084.15406160 -71539.88923755
entropy T*S EENTRO = -0.02740539
eigenvalues EBANDS = -9540.26309562
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1194.91651461 eV
energy without entropy = -1194.88910921 energy(sigma->0) = -1194.90737948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4976
total energy-change (2. order) :-0.3291705E+01 (-0.1298866E+02)
number of electron 775.0000028 magnetization
augmentation part 44.9877633 magnetization
Broyden mixing:
rms(total) = 0.15977E+01 rms(broyden)= 0.15966E+01
rms(prec ) = 0.16722E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0716
1.6119 1.1177 0.4853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -769139.34075566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2394.94839918
PAW double counting = 79451.95130061 -78907.41538271
entropy T*S EENTRO = -0.05423527
eigenvalues EBANDS = -9927.82444115
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1198.20821942 eV
energy without entropy = -1198.15398415 energy(sigma->0) = -1198.19014099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4312
total energy-change (2. order) : 0.8989214E+01 (-0.8555802E+00)
number of electron 775.0000031 magnetization
augmentation part 45.0782125 magnetization
Broyden mixing:
rms(total) = 0.10457E+01 rms(broyden)= 0.10453E+01
rms(prec ) = 0.10873E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0224
1.7889 1.1305 0.5851 0.5851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -769621.86486899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2399.79949218
PAW double counting = 85319.29714025 -84775.01877871
entropy T*S EENTRO = -0.01529468
eigenvalues EBANDS = -9440.94359077
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1189.21900515 eV
energy without entropy = -1189.20371047 energy(sigma->0) = -1189.21390692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.2363064E+01 (-0.1021980E+01)
number of electron 775.0000026 magnetization
augmentation part 44.7929386 magnetization
Broyden mixing:
rms(total) = 0.11841E+01 rms(broyden)= 0.11805E+01
rms(prec ) = 0.12169E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8577
1.7893 1.1506 0.5810 0.5810 0.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -769750.98759045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2401.81814900
PAW double counting = 87072.03901586 -86527.88421034
entropy T*S EENTRO = -0.03199609
eigenvalues EBANDS = -9311.33620427
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1186.85594070 eV
energy without entropy = -1186.82394461 energy(sigma->0) = -1186.84527534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4352
total energy-change (2. order) : 0.3685867E+00 (-0.1585081E+01)
number of electron 775.0000030 magnetization
augmentation part 45.0811032 magnetization
Broyden mixing:
rms(total) = 0.67085E+00 rms(broyden)= 0.66675E+00
rms(prec ) = 0.71043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8824
1.8743 1.2260 0.9692 0.6335 0.4186 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -769733.52790761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2401.94232800
PAW double counting = 87157.23768901 -86613.07690315
entropy T*S EENTRO = 0.01226258
eigenvalues EBANDS = -9328.60171842
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1186.48735401 eV
energy without entropy = -1186.49961659 energy(sigma->0) = -1186.49144153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 5536
total energy-change (2. order) :-0.4167216E+00 (-0.3012078E+01)
number of electron 775.0000003 magnetization
augmentation part 44.9599814 magnetization
Broyden mixing:
rms(total) = 0.15678E+01 rms(broyden)= 0.15622E+01
rms(prec ) = 0.16463E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7952
1.9606 1.3555 0.9463 0.4910 0.4910 0.1611 0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770007.22967757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2403.50943796
PAW double counting = 87797.72809353 -87253.74408964
entropy T*S EENTRO = 0.00399195
eigenvalues EBANDS = -9056.69872738
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1186.90407558 eV
energy without entropy = -1186.90806753 energy(sigma->0) = -1186.90540623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) : 0.1051056E+01 (-0.2295336E+01)
number of electron 775.0000030 magnetization
augmentation part 45.2287921 magnetization
Broyden mixing:
rms(total) = 0.62450E+00 rms(broyden)= 0.61600E+00
rms(prec ) = 0.62930E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7240
1.9663 1.2993 0.9402 0.5024 0.5024 0.2699 0.1879 0.1236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -769949.83226466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2403.71018918
PAW double counting = 87984.11836607 -87440.09238841
entropy T*S EENTRO = 0.04844422
eigenvalues EBANDS = -9113.33226193
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.85301994 eV
energy without entropy = -1185.90146416 energy(sigma->0) = -1185.86916802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4640
total energy-change (2. order) : 0.1488404E+00 (-0.1776502E+00)
number of electron 775.0000026 magnetization
augmentation part 45.1375961 magnetization
Broyden mixing:
rms(total) = 0.44740E+00 rms(broyden)= 0.44657E+00
rms(prec ) = 0.45603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6679
1.9308 1.2908 0.8522 0.5538 0.5538 0.2571 0.2571 0.1579 0.1579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -769956.51230936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2403.73834196
PAW double counting = 88028.00745810 -87483.93480440
entropy T*S EENTRO = 0.03790203
eigenvalues EBANDS = -9106.56766345
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.70417953 eV
energy without entropy = -1185.74208156 energy(sigma->0) = -1185.71681354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4736
total energy-change (2. order) : 0.1230478E+00 (-0.5414495E-01)
number of electron 775.0000033 magnetization
augmentation part 45.1659900 magnetization
Broyden mixing:
rms(total) = 0.37389E+00 rms(broyden)= 0.37308E+00
rms(prec ) = 0.38095E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6863
1.8287 1.2002 0.9829 0.9829 0.4702 0.4183 0.4183 0.2786 0.1415 0.1415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -769935.80654634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2403.74539162
PAW double counting = 87970.87789680 -87426.78972596
entropy T*S EENTRO = 0.03216300
eigenvalues EBANDS = -9127.16720646
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.58113176 eV
energy without entropy = -1185.61329476 energy(sigma->0) = -1185.59185276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 5800
total energy-change (2. order) :-0.2503494E-01 (-0.1820679E+00)
number of electron 775.0000017 magnetization
augmentation part 44.8862007 magnetization
Broyden mixing:
rms(total) = 0.70851E+00 rms(broyden)= 0.70703E+00
rms(prec ) = 0.73174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7389
1.9840 1.5837 0.9465 0.9465 0.8949 0.6681 0.3317 0.3317 0.1513 0.1513
0.1383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -769919.00590526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2404.11300646
PAW double counting = 87875.91110114 -87331.81858154
entropy T*S EENTRO = -0.15211546
eigenvalues EBANDS = -9144.18056762
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.60616671 eV
energy without entropy = -1185.45405124 energy(sigma->0) = -1185.55546155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) :-0.3421457E-01 (-0.4530064E-01)
number of electron 775.0000031 magnetization
augmentation part 45.2425067 magnetization
Broyden mixing:
rms(total) = 0.51931E+00 rms(broyden)= 0.51698E+00
rms(prec ) = 0.53651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7611
2.0952 1.7540 1.0978 1.0978 0.9887 0.5115 0.5115 0.3184 0.3184 0.1517
0.1517 0.1364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770005.16858685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2404.69489791
PAW double counting = 88039.74646906 -87495.68234014
entropy T*S EENTRO = 0.05220450
eigenvalues EBANDS = -9058.80992134
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.64038128 eV
energy without entropy = -1185.69258577 energy(sigma->0) = -1185.65778278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4304
total energy-change (2. order) : 0.2329487E+00 (-0.7806444E-01)
number of electron 775.0000031 magnetization
augmentation part 45.1315194 magnetization
Broyden mixing:
rms(total) = 0.32485E+00 rms(broyden)= 0.32461E+00
rms(prec ) = 0.35567E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7597
2.2447 1.8522 1.0185 1.0185 0.9655 0.7412 0.4719 0.4719 0.3262 0.3262
0.1512 0.1512 0.1367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -769994.56094247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.11446362
PAW double counting = 88055.00689247 -87510.91783396
entropy T*S EENTRO = -0.06348108
eigenvalues EBANDS = -9069.51342674
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.40743259 eV
energy without entropy = -1185.34395151 energy(sigma->0) = -1185.38627223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4520
total energy-change (2. order) :-0.4793418E-01 (-0.3667991E+00)
number of electron 775.0000028 magnetization
augmentation part 45.0164049 magnetization
Broyden mixing:
rms(total) = 0.45438E+00 rms(broyden)= 0.45325E+00
rms(prec ) = 0.46988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7300
2.0934 2.0934 0.9410 0.9410 0.9208 0.9208 0.4611 0.4611 0.3174 0.3174
0.3124 0.1518 0.1518 0.1370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770064.79033360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.25038934
PAW double counting = 88066.03784561 -87521.95122330
entropy T*S EENTRO = -0.08411003
eigenvalues EBANDS = -8999.44483037
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.45536677 eV
energy without entropy = -1185.37125674 energy(sigma->0) = -1185.42733010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4346
total energy-change (2. order) : 0.7192545E-01 (-0.2134326E-01)
number of electron 775.0000031 magnetization
augmentation part 45.1408206 magnetization
Broyden mixing:
rms(total) = 0.22032E+00 rms(broyden)= 0.21962E+00
rms(prec ) = 0.22786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7561
2.3126 2.3126 1.0626 1.0626 0.8922 0.8922 0.4836 0.4836 0.3998 0.3998
0.2998 0.2998 0.1516 0.1516 0.1370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770072.65884225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.29804515
PAW double counting = 88028.94352056 -87484.85366815
entropy T*S EENTRO = 0.01494384
eigenvalues EBANDS = -8991.65433605
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.38344132 eV
energy without entropy = -1185.39838516 energy(sigma->0) = -1185.38842260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4664
total energy-change (2. order) : 0.5208439E-01 (-0.1373044E-02)
number of electron 775.0000031 magnetization
augmentation part 45.1337117 magnetization
Broyden mixing:
rms(total) = 0.21207E+00 rms(broyden)= 0.21205E+00
rms(prec ) = 0.22156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7612
2.2774 2.2774 1.0804 1.0804 0.8461 0.8461 0.7288 0.7288 0.4650 0.4650
0.3086 0.3086 0.3268 0.1517 0.1517 0.1370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770083.54191929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.39314432
PAW double counting = 87953.33349388 -87409.22500616
entropy T*S EENTRO = 0.03453299
eigenvalues EBANDS = -8980.85249825
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.33135693 eV
energy without entropy = -1185.36588992 energy(sigma->0) = -1185.34286793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 5180
total energy-change (2. order) : 0.3004783E-01 (-0.3380018E-02)
number of electron 775.0000032 magnetization
augmentation part 45.1517082 magnetization
Broyden mixing:
rms(total) = 0.15195E+00 rms(broyden)= 0.15156E+00
rms(prec ) = 0.16007E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7889
2.2288 2.2288 1.3909 1.3909 0.9590 0.9590 0.6806 0.6806 0.5062 0.5062
0.5044 0.3081 0.3081 0.3203 0.1517 0.1517 0.1370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770079.87890710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.43324521
PAW double counting = 87952.52006946 -87408.40278261
entropy T*S EENTRO = 0.00798574
eigenvalues EBANDS = -8984.50781539
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.30130910 eV
energy without entropy = -1185.30929484 energy(sigma->0) = -1185.30397102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) : 0.1394198E-01 (-0.1185242E-01)
number of electron 775.0000029 magnetization
augmentation part 45.1179740 magnetization
Broyden mixing:
rms(total) = 0.13998E+00 rms(broyden)= 0.13969E+00
rms(prec ) = 0.14610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8215
2.3994 2.3994 1.5332 1.5332 1.0664 1.0664 0.7202 0.7202 0.5365 0.5365
0.4542 0.4542 0.3070 0.3070 0.3132 0.1517 0.1517 0.1370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770114.73272888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.49319785
PAW double counting = 87945.10919494 -87400.98883839
entropy T*S EENTRO = 0.01984345
eigenvalues EBANDS = -8949.71493167
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.28736712 eV
energy without entropy = -1185.30721057 energy(sigma->0) = -1185.29398160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4482
total energy-change (2. order) : 0.1587036E-01 (-0.6567459E-02)
number of electron 775.0000028 magnetization
augmentation part 45.1070832 magnetization
Broyden mixing:
rms(total) = 0.11221E+00 rms(broyden)= 0.11190E+00
rms(prec ) = 0.11712E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8110
2.1573 2.1573 1.7464 1.7464 1.0555 1.0555 0.7732 0.7732 0.5864 0.4780
0.4780 0.5187 0.5187 0.3073 0.3073 0.3097 0.1517 0.1517 0.1370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770135.52223692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.58328611
PAW double counting = 87933.45603609 -87389.32844378
entropy T*S EENTRO = 0.00865036
eigenvalues EBANDS = -8928.99568422
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.27149676 eV
energy without entropy = -1185.28014712 energy(sigma->0) = -1185.27438021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4512
total energy-change (2. order) : 0.8504866E-02 (-0.1448204E-02)
number of electron 775.0000030 magnetization
augmentation part 45.1133076 magnetization
Broyden mixing:
rms(total) = 0.96465E-01 rms(broyden)= 0.96377E-01
rms(prec ) = 0.10128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7732
2.1658 2.1658 1.7427 1.7427 1.0576 1.0576 0.7746 0.7746 0.5830 0.4792
0.4792 0.5143 0.5143 0.3073 0.3073 0.3097 0.1517 0.1517 0.1370 0.0485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770141.52531583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.59648332
PAW double counting = 87945.05522230 -87400.92861773
entropy T*S EENTRO = 0.02044177
eigenvalues EBANDS = -8923.00810130
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.26299189 eV
energy without entropy = -1185.28343367 energy(sigma->0) = -1185.26980582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4394
total energy-change (2. order) : 0.1194412E-02 (-0.6478553E-04)
number of electron 775.0000030 magnetization
augmentation part 45.1120654 magnetization
Broyden mixing:
rms(total) = 0.96227E-01 rms(broyden)= 0.96225E-01
rms(prec ) = 0.10116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7600
2.1526 2.1526 1.7588 1.7588 1.0536 1.0536 0.7716 0.7716 0.5939 0.5198
0.5198 0.4750 0.4750 0.3072 0.3072 0.3098 0.1517 0.1517 0.1370 0.2696
0.2696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770142.56821221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.59719589
PAW double counting = 87944.61527676 -87400.48828190
entropy T*S EENTRO = 0.02065068
eigenvalues EBANDS = -8921.96532228
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.26179748 eV
energy without entropy = -1185.28244816 energy(sigma->0) = -1185.26868104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) : 0.1282888E-02 (-0.6757267E-05)
number of electron 775.0000030 magnetization
augmentation part 45.1123037 magnetization
Broyden mixing:
rms(total) = 0.95401E-01 rms(broyden)= 0.95401E-01
rms(prec ) = 0.10028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8096
1.9739 1.9739 2.0934 1.9161 0.9379 0.9379 1.0010 1.0010 0.7782 0.7782
0.5741 0.5477 0.5477 0.4787 0.4787 0.3072 0.3072 0.4277 0.3094 0.1517
0.1517 0.1370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770143.17446627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.59656032
PAW double counting = 87944.55781885 -87400.43059825
entropy T*S EENTRO = 0.02157135
eigenvalues EBANDS = -8921.35829617
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.26051459 eV
energy without entropy = -1185.28208595 energy(sigma->0) = -1185.26770504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 5322
total energy-change (2. order) : 0.9132210E-02 (-0.1880234E-02)
number of electron 775.0000028 magnetization
augmentation part 45.0988572 magnetization
Broyden mixing:
rms(total) = 0.63373E-01 rms(broyden)= 0.62676E-01
rms(prec ) = 0.64765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7689
2.1796 2.1796 1.7525 1.7525 0.8079 0.8079 1.0480 1.0480 0.7937 0.7937
0.5634 0.5634 0.5398 0.4795 0.4795 0.3073 0.3073 0.3519 0.3087 0.1517
0.1517 0.1370 0.1803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770152.98950933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.60862680
PAW double counting = 87943.69930627 -87399.57097673
entropy T*S EENTRO = 0.02243193
eigenvalues EBANDS = -8911.54815690
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.25138238 eV
energy without entropy = -1185.27381432 energy(sigma->0) = -1185.25885970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 4080
total energy-change (2. order) :-0.4149534E-02 (-0.3881833E-03)
number of electron 775.0000029 magnetization
augmentation part 45.1119312 magnetization
Broyden mixing:
rms(total) = 0.70501E-01 rms(broyden)= 0.70413E-01
rms(prec ) = 0.74246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8211
2.4615 1.2987 1.2987 1.7851 1.7851 1.7264 0.8703 0.8703 0.9471 0.9471
0.7384 0.6059 0.6059 0.5520 0.5520 0.4683 0.4683 0.3072 0.3072 0.1517
0.1517 0.1370 0.3092 0.3604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770151.39292107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.61615224
PAW double counting = 87941.34643856 -87397.21838966
entropy T*S EENTRO = 0.02632735
eigenvalues EBANDS = -8913.16003492
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.25553192 eV
energy without entropy = -1185.28185926 energy(sigma->0) = -1185.26430770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 4602
total energy-change (2. order) :-0.8339907E-02 (-0.6357287E-03)
number of electron 775.0000030 magnetization
augmentation part 45.1243674 magnetization
Broyden mixing:
rms(total) = 0.10420E+00 rms(broyden)= 0.10405E+00
rms(prec ) = 0.10933E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8944
2.6303 2.6303 2.1606 1.8450 1.8450 1.0574 1.0574 0.9575 0.8102 0.8102
0.8148 0.8148 0.6253 0.6253 0.4696 0.4696 0.4886 0.4886 0.3072 0.3072
0.3954 0.3095 0.1517 0.1517 0.1370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770150.41197152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.62576535
PAW double counting = 87944.84915903 -87400.72209201
entropy T*S EENTRO = 0.02799240
eigenvalues EBANDS = -8914.15962064
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.26387182 eV
energy without entropy = -1185.29186422 energy(sigma->0) = -1185.27320262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 4288
total energy-change (2. order) : 0.9388619E-02 (-0.3080066E-03)
number of electron 775.0000030 magnetization
augmentation part 45.1040832 magnetization
Broyden mixing:
rms(total) = 0.94880E-01 rms(broyden)= 0.94760E-01
rms(prec ) = 0.98836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8909
2.0779 2.0779 2.7336 2.2998 2.2998 1.1913 1.0588 0.8090 0.8090 0.8185
0.8185 0.7497 0.6624 0.6624 0.4661 0.4661 0.4874 0.4874 0.4773 0.3072
0.3072 0.1517 0.1517 0.1370 0.3094 0.3463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770180.14031967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.69997155
PAW double counting = 87932.88967411 -87388.75892987
entropy T*S EENTRO = 0.02379922
eigenvalues EBANDS = -8884.49557411
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.25448321 eV
energy without entropy = -1185.27828242 energy(sigma->0) = -1185.26241628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 4360
total energy-change (2. order) :-0.6381826E-02 (-0.8166252E-03)
number of electron 775.0000030 magnetization
augmentation part 45.1140581 magnetization
Broyden mixing:
rms(total) = 0.13207E+00 rms(broyden)= 0.13199E+00
rms(prec ) = 0.13982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8629
2.7314 2.3004 2.3004 1.9996 1.9996 1.1719 1.0498 0.8144 0.8144 0.8299
0.8299 0.7516 0.6639 0.6639 0.4664 0.4664 0.4964 0.4964 0.5063 0.3072
0.3072 0.1517 0.1517 0.1370 0.3094 0.3608 0.2204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770181.44589445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.71250438
PAW double counting = 87931.70007499 -87387.56754026
entropy T*S EENTRO = 0.02174097
eigenvalues EBANDS = -8883.20864624
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.26086503 eV
energy without entropy = -1185.28260600 energy(sigma->0) = -1185.26811202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 4240
total energy-change (2. order) : 0.2934307E-02 (-0.5802669E-04)
number of electron 775.0000030 magnetization
augmentation part 45.1103487 magnetization
Broyden mixing:
rms(total) = 0.11001E+00 rms(broyden)= 0.10999E+00
rms(prec ) = 0.11566E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9123
3.2208 2.2866 2.2866 2.4179 1.8931 1.1369 1.1369 0.7858 0.7858 0.9306
0.8349 0.8349 0.7945 0.7945 0.5791 0.5791 0.5561 0.4704 0.4704 0.5043
0.5043 0.3072 0.3072 0.1517 0.1517 0.1370 0.3093 0.3757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770185.54690620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.71534794
PAW double counting = 87932.13168434 -87387.99842068
entropy T*S EENTRO = 0.02324855
eigenvalues EBANDS = -8879.10978025
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.25793072 eV
energy without entropy = -1185.28117927 energy(sigma->0) = -1185.26568024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 4848
total energy-change (2. order) :-0.5027931E-01 (-0.6291938E-02)
number of electron 775.0000022 magnetization
augmentation part 45.0290079 magnetization
Broyden mixing:
rms(total) = 0.37885E+00 rms(broyden)= 0.37787E+00
rms(prec ) = 0.39970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8795
4.1976 2.5093 1.9500 1.5253 1.5253 1.1388 1.1388 1.1442 1.1442 0.8432
0.8432 0.7479 0.6920 0.6920 0.4884 0.4884 0.5912 0.4624 0.4624 0.4814
0.4814 0.3072 0.3072 0.4062 0.3094 0.1517 0.1517 0.1370 0.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770208.74812261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.76053128
PAW double counting = 87921.62110131 -87377.47896739
entropy T*S EENTRO = -0.04171853
eigenvalues EBANDS = -8855.94792968
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.30821004 eV
energy without entropy = -1185.26649151 energy(sigma->0) = -1185.29430386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) :-0.1334760E+00 (-0.1889767E-01)
number of electron 775.0000010 magnetization
augmentation part 44.8870989 magnetization
Broyden mixing:
rms(total) = 0.86705E+00 rms(broyden)= 0.86624E+00
rms(prec ) = 0.91289E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8823
4.1468 2.3540 2.0808 1.4188 1.4188 1.1813 1.1813 1.0686 1.0686 1.0166
1.0166 0.8795 0.8795 0.7426 0.7426 0.5863 0.5863 0.4680 0.4680 0.4970
0.4970 0.3072 0.3072 0.1517 0.1517 0.1370 0.4221 0.3092 0.3397 0.0446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770231.21466908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.78611179
PAW double counting = 87917.02639932 -87372.88045617
entropy T*S EENTRO = -0.04128098
eigenvalues EBANDS = -8833.64468645
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.44168600 eV
energy without entropy = -1185.40040502 energy(sigma->0) = -1185.42792567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 4280
total energy-change (2. order) : 0.4438495E-02 (-0.5399572E-03)
number of electron 775.0000008 magnetization
augmentation part 44.8666037 magnetization
Broyden mixing:
rms(total) = 0.92708E+00 rms(broyden)= 0.92703E+00
rms(prec ) = 0.97706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8567
4.0645 2.2867 2.2007 1.3718 1.3718 1.2307 1.2307 1.1036 1.1036 1.0272
1.0272 0.8579 0.8579 0.7447 0.7447 0.5878 0.5878 0.4679 0.4679 0.4972
0.4972 0.3072 0.3072 0.4217 0.1517 0.1517 0.1370 0.3092 0.3379 0.0509
0.0552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770234.42005699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.80291647
PAW double counting = 87919.17151441 -87375.02547657
entropy T*S EENTRO = -0.04298121
eigenvalues EBANDS = -8830.45005920
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.43724751 eV
energy without entropy = -1185.39426630 energy(sigma->0) = -1185.42292044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 4328
total energy-change (2. order) : 0.2516782E-01 (-0.3187980E-04)
number of electron 775.0000009 magnetization
augmentation part 44.8740737 magnetization
Broyden mixing:
rms(total) = 0.90220E+00 rms(broyden)= 0.90220E+00
rms(prec ) = 0.95085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8311
4.0650 2.2962 2.1879 1.3745 1.3745 1.2245 1.2245 1.1060 1.1060 1.0268
1.0268 0.8587 0.8587 0.7446 0.7446 0.5879 0.5879 0.4679 0.4679 0.4971
0.4971 0.3072 0.3072 0.4216 0.3091 0.3376 0.1517 0.1517 0.1370 0.0473
0.0263 0.0735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770234.05981832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.81191078
PAW double counting = 87918.36241857 -87374.21699524
entropy T*S EENTRO = -0.04180873
eigenvalues EBANDS = -8830.79468232
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.41207969 eV
energy without entropy = -1185.37027095 energy(sigma->0) = -1185.39814344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 5016
total energy-change (2. order) : 0.1232894E+00 (-0.3783639E-02)
number of electron 775.0000017 magnetization
augmentation part 44.9733118 magnetization
Broyden mixing:
rms(total) = 0.56280E+00 rms(broyden)= 0.56244E+00
rms(prec ) = 0.59225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8319
4.1362 2.2569 2.2569 1.3152 1.3152 1.3486 1.3486 1.0543 1.0543 1.0280
1.0280 0.8526 0.8526 0.7444 0.7444 0.5857 0.5857 0.4681 0.4681 0.4976
0.4976 0.3061 0.3061 0.3072 0.3072 0.4226 0.1517 0.1517 0.1370 0.3346
0.3091 0.0570 0.2231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770228.21321910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.81080050
PAW double counting = 87915.67077591 -87371.52694714
entropy T*S EENTRO = -0.02982636
eigenvalues EBANDS = -8836.52726970
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.28879031 eV
energy without entropy = -1185.25896395 energy(sigma->0) = -1185.27884819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.2175886E-01 (-0.1137341E-02)
number of electron 775.0000021 magnetization
augmentation part 45.0175731 magnetization
Broyden mixing:
rms(total) = 0.37115E+00 rms(broyden)= 0.37084E+00
rms(prec ) = 0.38974E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8807
4.3179 2.4131 1.9108 1.6080 1.6080 1.4049 1.4049 1.1736 1.0496 1.0496
0.9666 0.9666 0.7966 0.7966 0.7329 0.7329 0.7174 0.7174 0.4689 0.4689
0.5403 0.5403 0.4928 0.4928 0.3072 0.3072 0.4515 0.1517 0.1517 0.1370
0.3093 0.3499 0.3499 0.0571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770224.34502917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.78969407
PAW double counting = 87917.21917576 -87373.07493227
entropy T*S EENTRO = -0.01879656
eigenvalues EBANDS = -8840.36403886
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.26703145 eV
energy without entropy = -1185.24823489 energy(sigma->0) = -1185.26076593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.9918896E-03 (-0.2093727E-02)
number of electron 775.0000023 magnetization
augmentation part 45.0380420 magnetization
Broyden mixing:
rms(total) = 0.26449E+00 rms(broyden)= 0.26428E+00
rms(prec ) = 0.27700E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9150
4.6293 2.4540 2.4540 1.7313 1.7313 1.2519 1.4416 1.4416 1.1877 1.1877
0.8951 0.8951 0.7193 0.7193 0.7629 0.7629 0.7984 0.7984 0.6662 0.4685
0.4685 0.4971 0.4971 0.3072 0.3072 0.1517 0.1517 0.1370 0.4674 0.4674
0.4562 0.3093 0.3770 0.3770 0.0571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770230.52085739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.77869234
PAW double counting = 87919.55290254 -87375.40719911
entropy T*S EENTRO = 0.00366770
eigenvalues EBANDS = -8834.20014121
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.26603956 eV
energy without entropy = -1185.26970726 energy(sigma->0) = -1185.26726212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 4184
total energy-change (2. order) :-0.5275364E-02 (-0.2805975E-03)
number of electron 775.0000024 magnetization
augmentation part 45.0479954 magnetization
Broyden mixing:
rms(total) = 0.21345E+00 rms(broyden)= 0.21335E+00
rms(prec ) = 0.22371E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9254
4.4785 3.1094 2.5184 1.3506 1.4672 1.4672 1.5069 1.5069 1.3850 1.0998
0.9029 0.9029 0.7530 0.7530 0.8307 0.8307 0.7824 0.7824 0.6697 0.6697
0.4683 0.4683 0.4875 0.4875 0.5100 0.5100 0.3072 0.3072 0.1517 0.1517
0.1370 0.4698 0.3093 0.3625 0.3625 0.0571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770233.41135028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.77704974
PAW double counting = 87925.58295468 -87381.43745409
entropy T*S EENTRO = 0.00965410
eigenvalues EBANDS = -8831.31906463
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.27131492 eV
energy without entropy = -1185.28096902 energy(sigma->0) = -1185.27453295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) :-0.2238251E-02 (-0.1784259E-03)
number of electron 775.0000025 magnetization
augmentation part 45.0580992 magnetization
Broyden mixing:
rms(total) = 0.14894E+00 rms(broyden)= 0.14869E+00
rms(prec ) = 0.15668E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9397
4.9122 2.9744 2.4213 1.4189 1.5024 1.5024 1.3957 1.3957 1.4452 1.2083
1.0603 1.0603 0.8738 0.8738 0.7690 0.7690 0.7408 0.7408 0.7347 0.7347
0.7171 0.4684 0.4684 0.4941 0.4941 0.4988 0.4988 0.3072 0.3072 0.1517
0.1517 0.1370 0.4462 0.3093 0.3647 0.3647 0.0571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770235.52422288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.77149292
PAW double counting = 87930.21453062 -87386.06718984
entropy T*S EENTRO = 0.01194885
eigenvalues EBANDS = -8829.20700842
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.27355317 eV
energy without entropy = -1185.28550202 energy(sigma->0) = -1185.27753612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 4216
total energy-change (2. order) :-0.1203696E-01 (-0.1618409E-03)
number of electron 775.0000024 magnetization
augmentation part 45.0444705 magnetization
Broyden mixing:
rms(total) = 0.21234E+00 rms(broyden)= 0.21232E+00
rms(prec ) = 0.22329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9730
5.2479 2.6777 1.4537 1.8936 1.8936 2.0897 1.4932 1.4932 1.7864 1.2315
1.2315 0.8979 0.8979 1.0136 0.7485 0.7485 0.8311 0.8311 0.7313 0.7313
0.7629 0.7629 0.4685 0.4685 0.4932 0.4932 0.5000 0.5000 0.3072 0.3072
0.1517 0.1517 0.1370 0.4512 0.3093 0.3640 0.3640 0.0571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770236.22805744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.77412841
PAW double counting = 87930.27811586 -87386.13030694
entropy T*S EENTRO = -0.00040232
eigenvalues EBANDS = -8828.50596329
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.28559014 eV
energy without entropy = -1185.28518782 energy(sigma->0) = -1185.28545603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 4272
total energy-change (2. order) : 0.1089825E-01 (-0.8500157E-03)
number of electron 775.0000026 magnetization
augmentation part 45.0667688 magnetization
Broyden mixing:
rms(total) = 0.84303E-01 rms(broyden)= 0.83563E-01
rms(prec ) = 0.88208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9723
5.3279 2.7529 2.1676 2.1676 1.4637 1.8422 1.8422 1.4858 1.4858 1.2787
1.2787 0.8871 0.8871 0.7504 0.7504 0.8378 0.8378 0.8301 0.8301 0.7224
0.7224 0.7901 0.0571 0.4684 0.4684 0.1370 0.1517 0.1517 0.3072 0.3072
0.4928 0.4928 0.4899 0.4899 0.5076 0.4238 0.3093 0.3636 0.3636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770235.31621520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.77811588
PAW double counting = 87930.80437283 -87386.65769102
entropy T*S EENTRO = 0.00779693
eigenvalues EBANDS = -8829.41796689
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.27469188 eV
energy without entropy = -1185.28248881 energy(sigma->0) = -1185.27729086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 4256
total energy-change (2. order) :-0.4849754E-02 (-0.5044452E-04)
number of electron 775.0000026 magnetization
augmentation part 45.0696196 magnetization
Broyden mixing:
rms(total) = 0.84372E-01 rms(broyden)= 0.84356E-01
rms(prec ) = 0.88988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9641
5.1805 2.7948 2.2201 2.2201 1.9733 1.9733 1.4660 1.4794 1.4794 1.1133
1.1133 0.8890 0.8890 0.9783 0.9783 0.7508 0.7508 0.8489 0.7115 0.7115
0.7346 0.7346 0.5217 0.5217 0.4685 0.4685 0.4940 0.4940 0.5008 0.5008
0.3072 0.3072 0.0571 0.1517 0.1517 0.1370 0.4541 0.3640 0.3640 0.3093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770235.19632237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.77648154
PAW double counting = 87928.73610023 -87384.58975675
entropy T*S EENTRO = 0.00912421
eigenvalues EBANDS = -8829.54206406
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.27954164 eV
energy without entropy = -1185.28866585 energy(sigma->0) = -1185.28258304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 3824
total energy-change (2. order) :-0.2196332E-03 (-0.2756475E-04)
number of electron 775.0000026 magnetization
augmentation part 45.0731378 magnetization
Broyden mixing:
rms(total) = 0.75339E-01 rms(broyden)= 0.75332E-01
rms(prec ) = 0.79637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0050
5.4414 2.6463 2.4298 2.4298 1.4689 1.9914 1.9914 1.4842 1.4842 1.4511
1.2222 1.2222 1.0879 0.8715 0.8715 0.7534 0.7534 0.8611 0.8611 0.8919
0.7276 0.7276 0.7376 0.7376 0.0571 0.4684 0.4684 0.1370 0.1517 0.1517
0.3072 0.3072 0.4934 0.4934 0.5544 0.4939 0.4939 0.4463 0.3093 0.3639
0.3639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770235.19243669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.77523471
PAW double counting = 87928.64575740 -87384.50037455
entropy T*S EENTRO = 0.01391673
eigenvalues EBANDS = -8829.54875444
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.27976127 eV
energy without entropy = -1185.29367800 energy(sigma->0) = -1185.28440018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 4584
total energy-change (2. order) : 0.1190417E-02 (-0.2855042E-03)
number of electron 775.0000028 magnetization
augmentation part 45.0870224 magnetization
Broyden mixing:
rms(total) = 0.28207E-01 rms(broyden)= 0.27717E-01
rms(prec ) = 0.29584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0123
5.4958 2.5151 2.5151 2.6324 1.4702 1.8182 1.8182 1.4749 1.4749 1.4279
1.4279 1.4712 1.4712 0.8871 0.8871 0.7514 0.7514 0.8606 0.8606 0.7331
0.7331 0.7792 0.7792 0.6890 0.6396 0.6396 0.0571 0.4684 0.4684 0.1517
0.1517 0.1370 0.3072 0.3072 0.4936 0.4936 0.4955 0.4955 0.4485 0.3093
0.3639 0.3639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770233.64418200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.77864118
PAW double counting = 87928.59272396 -87384.44919289
entropy T*S EENTRO = 0.02099628
eigenvalues EBANDS = -8831.10445296
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.27857086 eV
energy without entropy = -1185.29956713 energy(sigma->0) = -1185.28556961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 4144
total energy-change (2. order) :-0.1036992E-02 (-0.5065405E-04)
number of electron 775.0000028 magnetization
augmentation part 45.0924877 magnetization
Broyden mixing:
rms(total) = 0.21172E-01 rms(broyden)= 0.21011E-01
rms(prec ) = 0.21936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0204
5.7024 2.6982 2.6982 2.5945 1.4706 1.9865 1.9865 1.4720 1.4720 1.4947
1.4947 1.3202 1.3202 0.8902 0.8902 0.7509 0.7509 0.9104 0.9104 0.7335
0.7335 0.7502 0.7502 0.7420 0.6420 0.6420 0.0571 0.4684 0.4684 0.1517
0.1517 0.1370 0.3072 0.3072 0.4937 0.4937 0.5619 0.4943 0.4943 0.4471
0.3093 0.3639 0.3639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770232.70725495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.78012224
PAW double counting = 87929.92560386 -87385.78315152
entropy T*S EENTRO = 0.02320622
eigenvalues EBANDS = -8832.04502927
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.27960785 eV
energy without entropy = -1185.30281406 energy(sigma->0) = -1185.28734325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 3872
total energy-change (2. order) :-0.1800732E-03 (-0.4854586E-04)
number of electron 775.0000028 magnetization
augmentation part 45.0899894 magnetization
Broyden mixing:
rms(total) = 0.17437E-01 rms(broyden)= 0.17366E-01
rms(prec ) = 0.18243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0702
6.3863 3.1640 3.1640 2.6557 2.2621 2.2621 1.4709 1.4780 1.4780 1.4349
1.4349 1.2563 1.2563 0.8859 0.8859 1.0350 1.0350 0.7517 0.7517 0.7743
0.7743 0.7695 0.7695 0.7193 0.7193 0.7055 0.7055 0.0571 0.4684 0.4684
0.1517 0.1517 0.1370 0.3072 0.3072 0.5915 0.4936 0.4936 0.4950 0.4950
0.4477 0.3093 0.3639 0.3639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770233.14175011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.78168885
PAW double counting = 87929.51694039 -87385.37418856
entropy T*S EENTRO = 0.01968064
eigenvalues EBANDS = -8831.60905470
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.27978792 eV
energy without entropy = -1185.29946856 energy(sigma->0) = -1185.28634813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 3920
total energy-change (2. order) :-0.8120835E-03 (-0.2911191E-04)
number of electron 775.0000028 magnetization
augmentation part 45.0882004 magnetization
Broyden mixing:
rms(total) = 0.30940E-01 rms(broyden)= 0.30853E-01
rms(prec ) = 0.32476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0847
6.9134 2.6998 2.6998 1.5161 2.5158 2.1706 2.1706 1.8093 1.2762 1.2762
1.2523 1.2523 1.0738 1.0738 0.9372 0.9372 0.7221 0.7221 0.8640 0.8640
0.0418 0.8083 0.8083 0.7109 0.7109 0.1177 0.1177 0.1897 0.1897 0.2523
0.2523 0.5392 0.5392 0.6284 0.5917 0.4967 0.4967 0.3051 0.4223 0.4223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770233.80093184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.78195993
PAW double counting = 87928.88491077 -87384.74228150
entropy T*S EENTRO = 0.02001515
eigenvalues EBANDS = -8830.95116808
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.28060000 eV
energy without entropy = -1185.30061515 energy(sigma->0) = -1185.28727172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 3352
total energy-change (2. order) : 0.3378098E-04 (-0.1392173E-04)
number of electron 775.0000028 magnetization
augmentation part 45.0918805 magnetization
Broyden mixing:
rms(total) = 0.16740E-01 rms(broyden)= 0.16723E-01
rms(prec ) = 0.17562E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0943
7.1333 2.5904 2.5904 2.5487 2.5487 2.5614 1.5035 1.3005 1.3005 1.6530
1.2210 1.2210 1.1009 1.1009 1.0385 1.0385 0.8579 0.8579 0.7074 0.7074
0.0418 0.7913 0.7913 0.7041 0.7041 0.6762 0.6129 0.6129 0.5377 0.5377
0.1193 0.1193 0.1897 0.1897 0.2531 0.2531 0.4976 0.4976 0.3045 0.4247
0.4247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770233.33423649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.78330311
PAW double counting = 87928.68350514 -87384.54112700
entropy T*S EENTRO = 0.02177747
eigenvalues EBANDS = -8831.42068403
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.28056622 eV
energy without entropy = -1185.30234369 energy(sigma->0) = -1185.28782538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 3376
total energy-change (2. order) :-0.1415409E-03 (-0.7004411E-05)
number of electron 775.0000028 magnetization
augmentation part 45.0937832 magnetization
Broyden mixing:
rms(total) = 0.93298E-02 rms(broyden)= 0.92891E-02
rms(prec ) = 0.97768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0872
7.1787 2.6526 2.6526 2.5741 2.4801 2.4801 1.5163 1.3231 1.3231 1.6032
1.1800 1.1800 1.2578 1.2578 1.0242 1.0242 0.8858 0.8858 0.6539 0.6539
0.0429 0.7684 0.7684 0.7165 0.7165 0.6826 0.6826 0.1178 0.1178 0.1900
0.1900 0.2605 0.2605 0.6537 0.4669 0.4669 0.5116 0.5116 0.5784 0.3077
0.4314 0.4314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770233.05325604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.78325776
PAW double counting = 87929.08620692 -87384.94375811
entropy T*S EENTRO = 0.02323530
eigenvalues EBANDS = -8831.70328918
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.28070776 eV
energy without entropy = -1185.30394306 energy(sigma->0) = -1185.28845286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2784
total energy-change (2. order) :-0.1175315E-03 (-0.1324018E-05)
number of electron 775.0000028 magnetization
augmentation part 45.0930700 magnetization
Broyden mixing:
rms(total) = 0.10673E-01 rms(broyden)= 0.10673E-01
rms(prec ) = 0.11190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1210
7.6694 2.6630 2.6630 2.7918 1.5047 2.4714 2.4714 1.2514 1.2514 1.6517
1.6517 1.1362 1.1362 1.1816 1.1816 0.8992 0.8992 0.7053 0.7053 0.9732
0.9732 0.0419 0.8390 0.8390 0.8236 0.8236 0.7205 0.7205 0.1171 0.1171
0.1900 0.1900 0.2507 0.2507 0.5373 0.5373 0.6111 0.6111 0.4993 0.4993
0.3056 0.4240 0.4240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770232.98972011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.78257973
PAW double counting = 87929.24329423 -87385.10042032
entropy T*S EENTRO = 0.02241512
eigenvalues EBANDS = -8831.76586953
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.28082530 eV
energy without entropy = -1185.30324042 energy(sigma->0) = -1185.28829700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2656
total energy-change (2. order) :-0.7973042E-04 (-0.6151539E-05)
number of electron 775.0000028 magnetization
augmentation part 45.0945327 magnetization
Broyden mixing:
rms(total) = 0.27719E-02 rms(broyden)= 0.26220E-02
rms(prec ) = 0.27490E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1449
8.2955 2.6711 2.6711 2.8384 1.5067 2.2131 2.2131 2.0753 2.0753 1.2698
1.2698 1.3023 1.3023 1.1087 1.1087 1.0841 0.8980 0.8980 0.7115 0.7115
0.9377 0.9377 0.8656 0.8656 0.0418 0.7222 0.7222 0.7376 0.7376 0.1144
0.1144 0.1899 0.1899 0.2517 0.2517 0.5369 0.5369 0.6333 0.6096 0.4999
0.4999 0.3108 0.4228 0.4228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770232.78033017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.78208766
PAW double counting = 87929.25774556 -87385.11466190
entropy T*S EENTRO = 0.02282077
eigenvalues EBANDS = -8831.97546252
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.28090503 eV
energy without entropy = -1185.30372579 energy(sigma->0) = -1185.28851195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.1147830E-03 (-0.1027915E-05)
number of electron 775.0000028 magnetization
augmentation part 45.0943984 magnetization
Broyden mixing:
rms(total) = 0.28527E-02 rms(broyden)= 0.28489E-02
rms(prec ) = 0.29887E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1928
8.3475 2.4304 2.4867 2.4481 2.4481 2.2104 2.2104 1.9372 1.9372 1.6185
1.6185 1.1027 1.1027 1.3392 0.6754 0.6754 0.9345 0.9345 0.9004 0.9004
0.9247 0.9247 0.0156 0.7465 0.7465 0.0661 0.0888 0.1180 0.4705 0.4705
0.2745 0.2745 0.2635 0.7227 0.7227 0.6008 0.6008 0.6007 0.3751 0.4469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770232.81447120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.78181784
PAW double counting = 87929.15525358 -87385.01209396
entropy T*S EENTRO = 0.02247996
eigenvalues EBANDS = -8831.94090161
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.28101981 eV
energy without entropy = -1185.30349977 energy(sigma->0) = -1185.28851313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 2712
total energy-change (2. order) :-0.5199994E-04 (-0.3619896E-06)
number of electron 775.0000028 magnetization
augmentation part 45.0942857 magnetization
Broyden mixing:
rms(total) = 0.40435E-02 rms(broyden)= 0.40422E-02
rms(prec ) = 0.42436E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2197
8.6275 2.5303 3.1782 2.2070 2.2070 2.5270 2.1677 2.0228 2.0228 1.5048
1.5048 1.3364 1.3364 1.3306 1.0868 1.0868 0.6429 0.6429 0.9124 0.9124
0.9382 0.9382 0.0154 0.6885 0.6885 0.7550 0.7550 0.0677 0.0895 0.1216
0.2418 0.2418 0.7005 0.5250 0.5250 0.6102 0.6102 0.5958 0.2815 0.4155
0.4155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770232.91816544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.78183620
PAW double counting = 87929.19462621 -87385.05149681
entropy T*S EENTRO = 0.02229860
eigenvalues EBANDS = -8831.83706615
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.28107181 eV
energy without entropy = -1185.30337041 energy(sigma->0) = -1185.28850467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 2608
total energy-change (2. order) :-0.5315000E-04 (-0.4410349E-06)
number of electron 775.0000028 magnetization
augmentation part 45.0946970 magnetization
Broyden mixing:
rms(total) = 0.26365E-02 rms(broyden)= 0.26317E-02
rms(prec ) = 0.27328E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2412
8.8881 2.5296 3.6271 2.4849 2.4849 2.5356 2.1240 2.1240 1.4745 1.4745
1.5622 1.5622 1.3860 1.1076 1.1076 1.1843 1.1843 0.7105 0.7105 0.8856
0.8856 0.7600 0.7600 0.0152 0.8297 0.8297 0.7598 0.7598 0.0727 0.0727
0.1261 0.2249 0.2249 0.7661 0.2773 0.3705 0.4678 0.4678 0.5702 0.5702
0.6022 0.5687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770232.76885224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.78173347
PAW double counting = 87929.11724153 -87384.97418699
entropy T*S EENTRO = 0.02254539
eigenvalues EBANDS = -8831.98650170
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.28112496 eV
energy without entropy = -1185.30367035 energy(sigma->0) = -1185.28864009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2648
total energy-change (2. order) :-0.3532097E-04 (-0.1286003E-06)
number of electron 775.0000028 magnetization
augmentation part 45.0946703 magnetization
Broyden mixing:
rms(total) = 0.25283E-02 rms(broyden)= 0.25280E-02
rms(prec ) = 0.26659E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2424
8.9857 3.7445 2.5405 2.5168 2.5168 2.5060 2.2048 2.0071 1.9451 1.4291
1.4291 1.1576 1.1576 1.3239 1.1446 1.1446 1.1743 1.1743 0.6797 0.6797
0.8608 0.8608 0.8837 0.8837 0.0157 0.7508 0.7508 0.7924 0.7924 0.0757
0.0877 0.1034 0.7595 0.2464 0.2464 0.4953 0.4953 0.6006 0.5810 0.5810
0.2725 0.4453 0.3794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770232.64814563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.78181688
PAW double counting = 87929.08135797 -87384.93838256
entropy T*S EENTRO = 0.02241333
eigenvalues EBANDS = -8832.10711585
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.28116028 eV
energy without entropy = -1185.30357361 energy(sigma->0) = -1185.28863139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 2632
total energy-change (2. order) :-0.1278234E-04 (-0.1030830E-06)
number of electron 775.0000028 magnetization
augmentation part 45.0945210 magnetization
Broyden mixing:
rms(total) = 0.27378E-02 rms(broyden)= 0.27366E-02
rms(prec ) = 0.28915E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2405
9.0298 3.8274 2.4939 2.5349 2.5349 2.5135 2.2578 2.0107 1.5543 1.5543
1.6785 1.1805 1.1805 1.4196 1.1823 1.1823 0.6529 0.6529 1.2513 1.0846
0.0165 0.8770 0.8770 0.8949 0.8949 0.0620 0.1065 0.1065 0.7283 0.7283
0.7910 0.7910 0.2464 0.2464 0.7249 0.7249 0.5352 0.5352 0.5923 0.5923
0.2734 0.5974 0.4310 0.4310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770232.66476551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.78177883
PAW double counting = 87929.08553650 -87384.94260224
entropy T*S EENTRO = 0.02241993
eigenvalues EBANDS = -8832.09043615
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.28117306 eV
energy without entropy = -1185.30359299 energy(sigma->0) = -1185.28864637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 2512
total energy-change (2. order) :-0.9157113E-05 (-0.2249269E-07)
number of electron 775.0000028 magnetization
augmentation part 45.0945210 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 731465.23672885
-Hartree energ DENC = -770232.62627071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.78182449
PAW double counting = 87929.07193646 -87384.92906341
entropy T*S EENTRO = 0.02244129
eigenvalues EBANDS = -8832.12894592
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.28118222 eV
energy without entropy = -1185.30362351 energy(sigma->0) = -1185.28866265
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991 0.9406
(the norm of the test charge is 1.0000)
1 -93.9021 2 -93.8195 3 -93.4623 4 -94.2825 5 -93.6924
6 -91.9654 7 -93.3603 8 -93.3412 9 -93.7249 10 -93.8710
11 -93.8748 12 -93.8519 13 -93.5646 14 -94.3479 15 -93.7353
16 -92.1091 17 -93.3945 18 -93.3824 19 -93.7933 20 -93.9361
21 -93.5465 22 -93.5046 23 -93.6514 24 -93.8807 25 -93.3277
26 -93.3749 27 -91.9554 28 -93.1501 29 -93.7364 30 -93.6469
31 -93.6995 32 -93.9130 33 -93.7240 34 -93.8531 35 -93.3906
36 -93.2646 37 -93.3519 38 -93.5196 39 -93.8767 40 -93.7465
41 -92.8124 42 -79.4061 43 -79.5545 44 -79.4692 45 -79.4244
46 -79.4816 47 -79.4661 48 -79.4594 49 -79.4196 50 -77.8423
51 -77.9467 52 -77.8993 53 -77.8328 54 -78.3628 55 -75.7859
56 -78.3219 57 -78.6055 58 -78.2703 59 -78.3079 60 -78.7532
61 -78.9555 62 -79.4323 63 -79.5495 64 -79.7020 65 -79.5661
66 -79.5568 67 -79.5057 68 -79.6070 69 -79.4969 70 -77.9327
71 -77.9842 72 -77.9028 73 -77.8805 74 -78.5803 75 -75.7358
76 -78.5414 77 -78.6787 78 -78.2825 79 -78.3245 80 -78.4644
81 -79.1093 82 -79.3359 83 -79.3491 84 -79.4509 85 -79.2745
86 -79.2477 87 -79.5556 88 -79.5165 89 -79.3702 90 -78.0003
91 -78.0053 92 -78.0773 93 -75.7683 94 -77.8275 95 -77.7400
96 -77.7255 97 -77.9146 98 -78.2234 99 -78.4856 100 -78.2574
101 -78.2050 102 -79.4686 103 -79.6623 104 -79.4752 105 -79.3204
106 -79.2455 107 -79.6610 108 -79.6493 109 -79.3956 110 -78.3902
111 -77.7049 112 -77.3739 113 -77.7445 114 -77.8519 115 -77.7727
116 -77.8160 117 -77.8949 118 -78.9262 119 -78.6078 120 -78.2766
121 -78.2343 122 -39.2282 123 -39.8257 124 -39.8002 125 -40.4895
126 -40.3883 127 -41.2954 128 -40.7019 129 -40.6328 130 -40.4014
131 -40.4147 132 -40.2136 133 -40.2235 134 -40.0649 135 -40.0644
136 -39.9439 137 -39.9367 138 -39.8367 139 -39.8286 140 -39.7481
141 -39.7273 142 -39.6647 143 -39.6594 144 -39.5798 145 -39.5662
146 -39.5220 147 -39.5526 148 -39.4374 149 -39.4829 150 -39.4279
151 -39.5378 152 -39.3942 153 -39.5135 154 -39.5139 155 -39.7381
156 -39.7341 157 -39.9315 158 -40.2971 159 -39.4226 160 -58.1365
161 -57.6115 162 -57.5539 163 -57.1285 164 -56.9148 165 -56.7536
166 -56.6228 167 -56.5146 168 -56.4199 169 -56.3432 170 -56.2608
171 -56.2187 172 -56.1558 173 -56.1587 174 -56.1629 175 -56.3329
176 -56.4259 177 -57.1871 178 -96.9393 179 -99.7089 180 -97.3372
E-fermi : -3.2670 XC(G=0): -3.0110 alpha+bet : -2.7614
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -25.4870 2.00000
3 -25.4004 2.00000
4 -25.3629 2.00000
5 -25.3467 2.00000
6 -25.1331 2.00000
7 -25.1154 2.00000
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255 -7.3075 2.00000
256 -7.2957 2.00000
257 -7.2867 2.00000
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259 -7.0987 2.00000
260 -7.0823 2.00000
261 -7.0393 2.00000
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263 -6.8989 2.00000
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289 -6.2906 2.00000
290 -6.2361 2.00000
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292 -6.2233 2.00000
293 -6.1967 2.00000
294 -6.1827 2.00000
295 -6.1701 2.00000
296 -6.1398 2.00000
297 -6.0994 2.00000
298 -6.0792 2.00000
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344 -5.0897 2.00000
345 -5.0789 2.00000
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350 -5.0084 2.00000
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355 -4.9387 2.00000
356 -4.8927 2.00000
357 -4.8461 2.00000
358 -4.8343 2.00000
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360 -4.7666 2.00000
361 -4.7353 2.00000
362 -4.7040 2.00000
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365 -4.6409 2.00000
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370 -4.4897 2.00000
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373 -4.4288 2.00000
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375 -4.2551 2.00000
376 -4.1803 2.00000
377 -4.1046 2.00000
378 -4.0423 2.00000
379 -3.9214 2.00004
380 -3.5876 2.04588
381 -3.5264 2.06946
382 -3.4892 2.06629
383 -3.4479 2.02434
384 -3.4146 1.94491
385 -3.3963 1.87943
386 -3.3929 1.86551
387 -3.3872 1.84092
388 -3.2982 1.26074
389 -3.1032 0.01038
390 -2.5320 -0.00000
391 -1.5725 -0.00000
392 -1.3486 -0.00000
393 -0.8610 -0.00000
394 -0.7009 -0.00000
395 -0.6427 -0.00000
396 -0.5905 -0.00000
397 -0.5383 -0.00000
398 -0.4540 -0.00000
399 -0.0679 -0.00000
400 0.1109 -0.00000
401 0.1847 -0.00000
402 0.3401 -0.00000
403 0.3998 -0.00000
404 0.4594 -0.00000
405 0.6253 -0.00000
406 0.8219 -0.00000
407 1.0221 -0.00000
408 1.1177 -0.00000
409 1.1601 -0.00000
410 1.1699 -0.00000
411 1.3816 -0.00000
412 1.4097 -0.00000
413 1.5136 -0.00000
414 1.6783 -0.00000
415 1.7789 -0.00000
416 1.7937 -0.00000
417 1.8580 -0.00000
418 1.8802 -0.00000
419 1.9483 -0.00000
420 1.9671 -0.00000
421 1.9724 -0.00000
422 2.0515 -0.00000
423 2.0952 0.00000
424 2.0987 0.00000
425 2.1766 0.00000
426 2.2112 0.00000
427 2.2767 0.00000
428 2.3046 0.00000
429 2.3358 0.00000
430 2.3580 0.00000
431 2.4174 0.00000
432 2.4501 0.00000
433 2.4680 0.00000
434 2.4737 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.543 27.274 -0.002 0.001 0.001 -0.003 0.001 0.002
27.274 38.070 -0.002 0.001 0.002 -0.004 0.002 0.003
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 305.90992 305.90992 305.90992
Ewald 747427.79452746345.08925************ -167.73641 -50.68024 -1761.13912
Hartree755452.74283755485.97752************ -109.23985 -110.53611 -1244.09957
E(xc) -3455.83126 -3453.39006 -3451.33558 0.06062 0.36891 -0.29232
Local ************************************ 290.14805 179.95578 3006.90749
n-local -570.33082 -726.36861 -678.09293 -5.79788 1.35102 -20.75527
augment 279.07301 300.12113 282.94019 0.27798 0.14658 1.50229
Kinetic 13706.77377 14047.94707 13769.15989 -9.74796 -26.23371 7.18793
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -179.3460702 14.2285964 -35.8458783 -2.0354531 -5.6277754 -10.6885587
in kB -41.2362522 3.2715185 -8.2418850 -0.4680028 -1.2939696 -2.4575732
external PRESSURE = -15.4022062 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 6968.24
direct lattice vectors reciprocal lattice vectors
11.805289130 0.000000000 0.000000000 0.084707794 0.000000000 0.000000000
0.000000000 11.805289130 0.000000000 0.000000000 0.084707794 0.000000000
0.000000000 0.000000000 50.000000000 0.000000000 0.000000000 0.020000000
length of vectors
11.805289130 11.805289130 50.000000000 0.084707794 0.084707794 0.020000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.432E+02 -.456E+01 0.132E+03 -.185E-12 0.105E-11 -.773E-11 0.431E+02 0.453E+01 -.129E+03 0.222E-01 0.191E-02 -.289E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
9.54649 0.63111 14.35096 0.025071 -0.026083 0.059722
9.57127 0.59203 11.31897 -0.002115 -0.051340 0.030674
0.64242 3.54095 13.92597 -0.476687 0.011198 -0.534299
0.58812 3.56699 11.02313 0.247377 -0.127961 -0.154830
9.46165 3.54783 10.30478 -0.104808 -0.057449 -0.055952
10.07702 3.60991 15.51518 0.225356 0.000370 0.528482
0.70507 0.57743 10.23089 0.032742 -0.014145 -0.039808
0.71543 0.61223 15.25676 0.074089 0.105230 -0.116702
0.70833 0.57257 12.74251 0.023704 -0.004350 0.016018
9.50298 3.53966 12.89440 -0.171629 -0.094667 -0.094004
3.65312 0.61065 14.32034 -0.078202 -0.126115 -0.031977
3.65255 0.58038 11.29935 0.002500 -0.015122 0.012391
6.45824 3.55294 13.97270 0.175763 -0.045245 -0.342428
6.49959 3.53816 11.01935 -0.049893 -0.013013 -0.005158
3.57282 3.55247 10.26988 0.038887 0.105556 0.040529
4.03406 3.52117 15.48042 -1.622990 0.075516 1.569565
6.61455 0.56605 10.27494 -0.032541 -0.007547 -0.042353
6.59833 0.62630 15.30314 -0.069633 -0.065235 -0.072225
6.61246 0.57806 12.80282 -0.012262 -0.083590 -0.123826
3.59948 3.51597 12.86469 -0.134482 0.038994 -0.352648
9.63881 6.45871 14.29556 -0.535987 0.115672 0.538333
9.49261 6.49166 11.32217 -0.104206 0.058066 0.206012
0.69792 9.43023 14.26340 -0.033409 -0.017485 0.006243
0.71609 9.41176 11.25583 0.035385 0.111697 0.066438
9.53947 9.43371 10.31064 -0.077799 0.063096 -0.006114
9.58120 9.43877 15.36099 0.037320 0.195284 0.157330
0.40956 6.51494 10.03106 1.471723 -0.004754 -1.389046
0.72006 6.45878 15.19297 0.261739 -0.092310 -0.185954
0.73218 6.48951 12.63590 0.077519 0.021960 0.269348
9.56456 9.44883 12.82968 -0.005923 -0.020108 0.006720
3.60920 6.44791 14.41174 0.261669 0.141350 0.348292
3.87920 6.48243 11.54079 0.297341 0.015536 0.116222
6.62768 9.43064 14.36527 -0.008486 -0.144465 0.023685
6.61697 9.43272 11.36048 -0.028548 0.009315 0.018465
3.67455 9.41860 10.28390 0.106408 -0.104156 0.031571
3.64853 9.43836 15.31023 0.070831 -0.081590 -0.036313
6.56554 6.49894 10.34350 -0.172434 0.034575 -0.076789
6.57561 6.40558 15.51608 1.036632 -0.510758 0.485113
6.67853 6.51012 12.92360 -0.008958 0.227473 0.025592
3.65365 9.44391 12.81025 0.010294 -0.032546 -0.106575
8.48338 7.11362 19.08355 -1.259087 -0.888268 -0.641031
9.66803 4.68940 14.20858 0.036909 0.077141 0.012847
9.47768 2.34540 11.46205 0.105538 0.047777 0.122346
9.44532 4.72078 11.48146 0.102563 -0.042220 0.169815
9.61236 2.40190 14.29687 0.107286 0.107714 -0.133326
0.74560 1.78514 14.02092 0.048257 -0.098357 -0.027846
0.71144 5.29848 11.26806 -0.096188 0.051070 0.025266
0.70466 1.83368 11.35514 -0.029460 0.064881 0.056377
0.75830 5.29656 13.95812 0.050646 0.117225 0.000772
10.87635 0.58629 9.92356 0.029887 0.005583 -0.014257
10.91964 0.64062 15.63206 -0.076439 -0.005185 -0.001712
2.32548 0.60029 15.59766 0.033623 -0.006170 -0.009658
2.33551 0.56855 9.90891 -0.033204 0.008259 0.015547
1.98552 3.53956 9.85092 -0.118368 -0.040992 0.060486
2.92487 3.51764 16.59682 1.283306 -0.030133 -0.650738
11.74553 3.55889 15.44522 -0.292921 0.027206 -0.136557
11.06044 3.55472 9.85084 0.028806 0.040596 0.047580
10.73126 0.63154 12.76200 -0.009752 0.008653 -0.013766
2.49507 0.59968 12.74682 0.019860 0.008022 0.026247
1.89403 3.53941 12.76995 -0.091823 0.006344 0.024183
11.30767 3.54220 12.65412 -0.220865 -0.005559 -0.217288
3.65990 4.67923 14.21084 0.050731 -0.109778 0.032566
3.62156 2.35306 11.43310 0.013293 -0.023175 0.055147
3.60763 4.76693 11.42936 -0.045828 0.050807 -0.057979
3.67638 2.36738 14.20491 0.009899 0.065730 0.066209
6.60384 1.79133 14.06860 -0.010945 0.019213 0.054642
6.59869 5.22532 11.44079 -0.020036 -0.055955 0.079789
6.60574 1.83717 11.39804 -0.009659 0.044858 0.066828
6.64305 5.28881 14.17390 -0.021715 -0.167360 -0.074460
4.99078 0.56918 9.94164 0.042372 0.006078 -0.011271
4.97937 0.63009 15.64607 0.055045 0.059988 -0.016813
8.20460 0.64786 15.65470 0.075282 0.003851 -0.044705
8.23168 0.57137 9.93931 -0.030231 0.009408 -0.027048
7.86091 3.53657 9.85733 0.052921 0.004046 0.027956
9.24783 3.84114 16.78809 -0.069286 -0.369209 0.393420
5.67524 3.51675 15.47593 0.356606 -0.028910 -0.013643
5.18850 3.55773 9.84002 0.006732 -0.005034 0.015429
4.82482 0.61273 12.77891 0.023574 0.021411 0.027083
8.39865 0.62260 12.82199 -0.016986 0.007496 -0.014740
7.78302 3.53957 12.90513 -0.013851 0.012534 -0.023303
5.35818 3.54817 12.68148 0.138997 0.013582 0.145470
9.57807 10.66596 14.16330 -0.011722 0.027073 0.159689
9.51192 8.25205 11.49921 0.011976 -0.039919 0.062778
9.54999 10.65106 11.47710 0.004108 0.023898 0.050145
9.57944 8.23976 14.14407 0.047045 0.030856 0.161926
0.73218 7.67720 14.03613 0.022825 -0.021177 0.020160
0.70144 11.19019 11.41839 0.001779 -0.052144 0.052968
0.73211 7.64799 11.31610 -0.059799 -0.059004 0.006081
0.69911 11.19602 14.08798 0.014706 -0.010309 0.050773
10.59243 6.49219 10.00386 -0.301548 -0.022517 0.062170
10.95524 6.44218 15.59004 -0.309949 0.009174 0.080044
2.29705 6.45269 15.61652 -0.042705 0.011753 -0.058778
1.59321 6.50673 8.98500 -1.218602 -0.004127 0.622908
2.06476 9.43584 9.93897 -0.094293 0.035647 0.001356
2.02622 9.43884 15.62047 -0.001267 -0.001776 0.025728
11.23060 9.42674 15.60294 0.178973 -0.053911 -0.170105
11.15679 9.42254 9.94493 0.019571 -0.041037 -0.007788
10.73787 6.47157 12.74435 -0.060018 -0.032892 -0.008877
2.54018 6.46614 12.75272 0.007767 -0.015252 -0.060896
1.87545 9.43249 12.75486 -0.014639 -0.002770 0.001338
11.34852 9.42694 12.76602 0.018492 0.016072 -0.025563
3.65617 10.65360 14.12779 -0.004508 0.031646 0.058146
3.65995 8.20064 11.46486 -0.063717 -0.043929 -0.062272
3.68121 10.62655 11.45818 -0.006726 0.027805 0.028399
3.64276 8.22439 14.13038 -0.000646 0.009121 0.043405
6.63666 7.66274 14.27013 -0.209589 -0.081151 0.029998
6.61837 11.20206 11.48432 -0.014180 -0.005515 0.078496
6.60946 7.66291 11.55031 -0.032597 0.012993 0.093015
6.59709 11.19613 14.15133 -0.017535 0.038003 0.037369
4.91428 6.49923 10.05894 0.072378 -0.017951 0.139137
4.85885 6.45262 15.63329 0.842390 -0.127061 -0.103260
8.36162 6.43646 15.62199 -0.728474 0.580282 -0.419652
8.13440 6.51257 9.92585 -0.054453 -0.012841 -0.068741
7.90806 9.44152 9.99236 0.044979 -0.008437 -0.012484
7.94177 9.45688 15.65763 -0.065546 -0.003787 -0.031379
5.26656 9.44494 15.66224 -0.021683 0.044645 0.014716
5.30848 9.40072 9.98385 -0.054831 0.002885 -0.041777
4.89034 6.45072 12.87710 0.428439 -0.042838 0.303210
8.41171 6.46139 12.82204 -0.020328 -0.026609 -0.057329
7.76924 9.43975 12.84399 0.001248 0.010148 -0.021612
5.44059 9.42093 12.82087 -0.036312 0.005547 -0.042437
7.19218 5.48868 17.26079 -0.607928 0.982021 -0.711227
4.45776 3.73262 42.09135 -2.971063 0.573922 -2.652251
3.34594 3.95652 41.09216 2.958966 -0.617226 2.671720
4.54615 8.53420 41.23323 -0.050435 -0.445236 -0.190701
4.80285 5.70075 40.11809 0.010475 -0.531973 0.222303
6.10270 6.89228 40.33702 -0.180430 0.155020 0.032615
4.94482 8.35586 38.75592 -0.006638 0.705886 -0.296310
3.64508 7.17379 38.54518 -0.512433 0.223015 0.086426
5.20880 5.52484 37.64578 0.042572 -0.482504 0.302039
6.51107 6.70347 37.86327 0.501635 -0.166326 -0.147554
5.33836 8.19365 36.31175 -0.061266 0.416603 -0.278799
4.04098 7.01052 36.09237 -0.472069 0.159085 0.168362
5.61113 5.37111 35.18129 0.054261 -0.419184 0.286647
6.91030 6.55059 35.40653 0.444677 -0.166534 -0.163590
5.74933 8.04087 33.85020 -0.050438 0.404278 -0.290071
4.44891 6.86197 33.62855 -0.443724 0.167329 0.159437
6.02555 5.20886 32.73696 0.044962 -0.403037 0.305077
7.31913 6.39562 32.94874 0.426694 -0.172305 -0.156769
6.16205 7.85867 31.37288 -0.040622 0.405633 -0.313169
4.85423 6.68484 31.17752 -0.424741 0.177501 0.151304
6.41752 5.00727 30.30010 0.049881 -0.379783 0.308829
7.71394 6.19775 30.46843 0.427512 -0.170360 -0.158625
6.51715 7.63785 28.89283 -0.058930 0.405089 -0.294743
5.21938 6.44826 28.72969 -0.390154 0.164942 0.159309
6.78919 4.78447 27.84705 0.094650 -0.338146 0.237667
8.07857 5.98844 27.98183 0.424267 -0.126207 -0.187398
6.77212 7.43201 26.44194 -0.128059 0.361358 -0.168299
5.55371 6.16550 26.25278 -0.373211 0.084189 0.206254
7.24286 4.64252 25.35167 0.159324 -0.305699 0.127258
8.45372 5.91816 25.52430 0.422090 -0.003932 -0.194268
6.98849 7.34162 24.04059 -0.187352 0.233724 0.000542
5.92818 5.96502 23.75594 -0.364990 -0.096304 0.254965
7.81522 4.70798 22.84093 0.199346 -0.328583 0.061846
8.87768 6.07690 23.14049 0.328525 0.240769 -0.273702
7.28606 7.45373 21.72197 -0.333989 0.023497 0.231052
6.37428 6.01837 21.32856 -1.862561 -0.431107 0.326580
8.29073 5.12737 19.96634 -0.982272 -0.823361 0.903398
9.34856 6.07195 21.08914 -2.184629 0.047279 -1.531248
4.29079 7.42767 41.20343 -0.249044 0.810479 0.687539
5.00135 6.77296 40.14996 0.588601 -0.883983 -0.055119
4.70776 7.29961 38.74614 -0.452206 0.375389 0.151338
5.44561 6.58889 37.65529 0.293428 -0.340195 0.246823
5.10744 7.12505 36.30115 -0.289618 0.340799 -0.044087
5.84273 6.43966 35.19544 0.316135 -0.345255 0.102123
5.51690 6.97184 33.83911 -0.348583 0.361266 -0.045648
6.25048 6.27968 32.74031 0.420260 -0.385560 0.063263
5.92559 6.79061 31.37729 -0.431418 0.383647 -0.054080
6.64188 6.07868 30.28034 0.434346 -0.408741 0.074346
6.29267 6.56740 28.91542 -0.374656 0.376497 -0.079160
7.00566 5.85848 27.81037 0.193984 -0.404264 0.194357
6.61407 6.34767 26.45750 -0.085360 0.449566 -0.134656
7.39323 5.72980 25.33990 -0.181867 -0.582989 0.417574
6.95270 6.24192 24.01658 0.137141 0.747473 0.038954
7.84596 5.80210 22.90910 -0.594115 -1.151868 0.799990
7.32006 6.36015 21.64794 -0.921583 1.393350 0.986595
8.17714 6.02306 20.60369 7.146392 -0.604158 -2.774672
5.46633 6.67245 18.83238 1.180881 0.047597 -0.388369
8.34995 8.90612 19.96170 -0.372882 1.139541 0.367897
10.04416 10.02335 18.48841 0.430417 0.363463 -0.926524
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total drift: -0.090530 -0.026657 0.029133
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1185.2811822195 eV
energy without entropy= -1185.3036235094 energy(sigma->0) = -1185.28866265
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volume of typ 1: 3.4 %
volume of typ 2: 1.9 %
volume of typ 3: 0.1 %
volume of typ 4: 0.5 %
volume of typ 5: 0.2 %