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 2023.09.30 08:46:21
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-04
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 1.22 0.73 1.18 0.77 0.32
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE Ge_d 03Jul2007
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Al 04Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Ge_d 03Jul2007
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
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 Al 04Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 16.25
optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry
Optimized for a Real-space Cutoff 1.55 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 9 10.239 8.936 0.12E-03 0.40E-03 0.20E-06
2 9 10.239 8.183 0.16E-03 0.51E-03 0.28E-06
0 10 10.239 62.777 0.65E-04 0.49E-04 0.95E-07
0 10 10.239 50.556 0.62E-04 0.48E-04 0.93E-07
1 9 10.239 38.422 0.96E-04 0.27E-04 0.11E-06
1 9 10.239 22.623 0.91E-04 0.26E-04 0.10E-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 = 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 10.119 176.870 0.49E-04 0.18E-03 0.39E-07
0 7 10.119 105.762 0.46E-04 0.18E-03 0.38E-07
1 7 10.119 55.370 0.30E-03 0.37E-03 0.12E-06
1 7 10.119 20.208 0.27E-03 0.35E-03 0.11E-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 = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE Ge_d 03Jul2007 :
energy of atom 2 EATOM=-2596.2402
kinetic energy error for atom= 0.0173 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Al 04Jan2001 :
energy of atom 4 EATOM= -53.5387
kinetic energy error for atom= 0.0005 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 5 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 6 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.354 0.015 0.328- 99 1.74 80 1.77 4 2.38 40 2.38 119 2.64
2 0.041 0.952 0.328- 76 1.59 97 1.70 4 2.38 24 2.38
3 0.916 0.827 0.244- 7 2.36 24 2.36 31 2.38 63 2.38
4 0.197 0.983 0.286- 12 2.36 29 2.36 1 2.38 2 2.38
5 0.666 0.577 0.244- 10 2.36 25 2.36 8 2.38 64 2.38
6 0.979 0.640 0.244- 7 2.36 18 2.36 8 2.38 50 2.38
7 0.947 0.733 0.286- 3 2.36 6 2.36 30 2.38 32 2.38
8 0.822 0.608 0.202- 5 2.38 6 2.38
9 0.729 0.390 0.244- 10 2.36 58 2.36 56 2.38 37 2.38
10 0.697 0.483 0.286- 5 2.36 9 2.36 33 2.38 34 2.38
11 0.291 0.202 0.328- 83 1.63 98 1.83 28 2.38 38 2.38
12 0.166 0.077 0.244- 4 2.36 28 2.36 23 2.38 14 2.38
13 0.479 0.140 0.244- 38 2.36 40 2.36 14 2.38 61 2.38
14 0.322 0.108 0.202- 12 2.38 13 2.38
15 0.854 0.015 0.244- 24 2.36 62 2.36 42 2.38 23 2.38
16 0.385 0.921 0.202- 29 2.38 39 2.38
17 0.604 0.765 0.244- 25 2.36 46 2.36 48 2.38 63 2.38
18 0.010 0.546 0.286- 6 2.36 51 2.36 49 2.38 33 2.38
19 0.322 0.608 0.286- 44 2.36 52 2.36 49 2.38 47 2.38
20 0.104 0.265 0.244- 21 2.36 28 2.36 27 2.38 22 2.38
21 0.072 0.358 0.286- 20 2.36 51 2.36 53 2.38 55 2.38
22 0.947 0.233 0.202- 20 2.38 57 2.38
23 0.010 0.046 0.202- 12 2.38 15 2.38
24 0.885 0.921 0.286- 3 2.36 15 2.36 2 2.38 41 2.38
25 0.635 0.671 0.286- 5 2.36 17 2.36 32 2.38 47 2.38
26 0.385 0.421 0.286- 35 2.36 52 2.36 34 2.38 53 2.38
27 0.260 0.296 0.202- 20 2.38 35 2.38
28 0.135 0.171 0.286- 12 2.36 20 2.36 11 2.38 59 2.38
29 0.229 0.890 0.244- 4 2.36 45 2.36 31 2.38 16 2.38
30 0.104 0.765 0.328- 94 1.88 92 2.25 7 2.38 45 2.38
31 0.072 0.858 0.202- 3 2.38 29 2.38
32 0.791 0.702 0.328- 73 2.04 25 2.38 7 2.38
33 0.854 0.515 0.328- 71 1.87 73 2.12 10 2.38 18 2.38
34 0.541 0.452 0.328- 87 1.94 26 2.38 10 2.38 111 2.42
35 0.416 0.327 0.244- 26 2.36 38 2.36 37 2.38 27 2.38
36 0.604 0.265 0.328- 85 1.88 84 1.96 38 2.38 58 2.38 110 2.79
37 0.572 0.358 0.202- 9 2.38 35 2.38
38 0.447 0.233 0.286- 13 2.36 35 2.36 11 2.38 36 2.38
39 0.541 0.952 0.244- 40 2.36 46 2.36 42 2.38 16 2.38
40 0.510 0.046 0.286- 13 2.36 39 2.36 1 2.38 60 2.38
41 0.729 0.890 0.328- 82 1.95 78 2.33 24 2.38 46 2.38
42 0.697 0.983 0.202- 15 2.38 39 2.38
43 0.416 0.827 0.328- 96 2.07 77 2.20 45 2.38 46 2.38
44 0.291 0.702 0.244- 19 2.36 45 2.36 48 2.38 50 2.38
45 0.260 0.796 0.286- 29 2.36 44 2.36 43 2.38 30 2.38
46 0.572 0.858 0.286- 17 2.36 39 2.36 41 2.38 43 2.38
47 0.479 0.640 0.328- 77 1.96 87 2.02 79 2.21 25 2.38 19 2.38 106 2.87
48 0.447 0.733 0.202- 17 2.38 44 2.38
49 0.166 0.577 0.328- 91 1.86 92 1.96 18 2.38 19 2.38
50 0.135 0.671 0.202- 6 2.38 44 2.38
51 0.041 0.452 0.244- 18 2.36 21 2.36 54 2.38 56 2.38
52 0.354 0.515 0.244- 19 2.36 26 2.36 54 2.38 64 2.38
53 0.229 0.390 0.328- 90 1.88 26 2.38 21 2.38
54 0.197 0.483 0.202- 51 2.38 52 2.38
55 0.916 0.327 0.328- 68 1.88 72 1.99 21 2.38 58 2.38
56 0.885 0.421 0.202- 9 2.38 51 2.38
57 0.791 0.202 0.244- 58 2.36 62 2.36 61 2.38 22 2.38
58 0.760 0.296 0.286- 9 2.36 57 2.36 55 2.38 36 2.38
59 0.979 0.140 0.328- 69 1.95 68 2.10 28 2.38 62 2.38 102 2.67
60 0.666 0.077 0.328- 81 1.98 67 2.15 82 2.15 62 2.38 40 2.38 108 2.83 109 2.84
61 0.635 0.171 0.202- 13 2.38 57 2.38
62 0.822 0.108 0.286- 15 2.36 57 2.36 59 2.38 60 2.38
63 0.760 0.796 0.202- 3 2.38 17 2.38
64 0.510 0.546 0.202- 5 2.38 52 2.38
65 0.847 0.882 0.415- 105 1.74 107 1.75 125 2.05
66 0.892 0.020 0.435- 105 1.68 122 1.68
67 0.756 0.141 0.374- 102 1.75 109 1.79 60 2.15
68 0.933 0.236 0.342- 102 1.77 55 1.88 59 2.10
69 0.975 0.139 0.387- 102 1.80 122 1.82 59 1.95
70 0.744 0.392 0.374- 111 1.72 103 1.72
71 0.913 0.499 0.379- 103 1.81 124 1.85 33 1.87
72 0.946 0.361 0.385- 123 1.81 103 1.82 55 1.99
73 0.780 0.601 0.346- 113 1.81 32 2.04 33 2.12
74 0.882 0.758 0.403- 107 1.81 125 1.86 104 1.86
75 0.991 0.641 0.396- 124 1.71 104 1.76
76 0.006 0.888 0.358- 2 1.59 125 1.77
77 0.444 0.726 0.352- 106 1.87 47 1.96 117 2.00 43 2.20
78 0.673 0.803 0.376- 106 1.79 107 1.82 41 2.33
79 0.592 0.656 0.380- 113 1.77 106 1.77 47 2.21
80 0.415 0.963 0.362- 1 1.77 108 1.88 119 1.90
81 0.573 0.067 0.377- 108 1.78 109 1.79 60 1.98
82 0.672 0.972 0.347- 108 1.81 41 1.95 60 2.15
83 0.394 0.195 0.357- 11 1.63 110 1.82
84 0.541 0.326 0.365- 110 1.84 111 1.85 36 1.96
85 0.594 0.214 0.377- 109 1.79 36 1.88 110 1.99
86 0.402 0.473 0.414- 112 1.77 114 1.87 115 1.90
87 0.533 0.549 0.339- 113 1.82 34 1.94 47 2.02
88 0.640 0.506 0.403- 112 1.78 113 1.78 111 1.98
89 0.115 0.285 0.406- 123 1.68 121 1.71
90 0.234 0.425 0.381- 114 1.88 53 1.88 115 1.96
91 0.150 0.542 0.381- 49 1.86 124 1.89 115 1.91
92 0.192 0.676 0.343- 117 1.84 49 1.96 30 2.25
93 0.353 0.613 0.397- 116 1.88 115 1.88 117 1.97
94 0.102 0.791 0.383- 118 1.87 30 1.88 125 1.97
95 0.217 0.923 0.397- 119 1.70 118 1.73
96 0.322 0.798 0.379- 118 1.82 117 1.88 43 2.07
97 0.059 0.033 0.349- 2 1.70 120 1.77
98 0.201 0.174 0.371- 120 1.80 11 1.83 121 1.88
99 0.294 0.052 0.368- 1 1.74 120 1.84 119 1.89
100 0.339 0.301 0.400- 114 1.80 121 1.84 110 1.94
101 0.579 0.558 0.509- 153 0.96
102 0.875 0.196 0.387- 67 1.75 68 1.77 69 1.80 127 1.96 59 2.67
103 0.856 0.419 0.404- 70 1.72 71 1.81 72 1.82 128 1.98
104 0.917 0.682 0.432- 75 1.76 74 1.86 129 2.01 137 2.01
105 0.859 0.940 0.456- 66 1.68 65 1.74 130 1.96
106 0.558 0.740 0.389- 79 1.77 78 1.79 77 1.87 131 1.94 47 2.87
107 0.768 0.799 0.418- 65 1.75 74 1.81 78 1.82 132 1.97 125 2.72
108 0.559 0.975 0.381- 81 1.78 82 1.81 80 1.88 133 1.95 60 2.83
109 0.637 0.142 0.404- 81 1.79 67 1.79 85 1.79 134 1.97 60 2.84
110 0.465 0.254 0.395- 83 1.82 84 1.84 100 1.94 135 1.99 85 1.99 36 2.79
111 0.617 0.406 0.388- 70 1.72 84 1.85 88 1.98 136 2.14 34 2.42 112 2.67
112 0.530 0.490 0.438- 86 1.77 88 1.78 136 2.09 111 2.67
113 0.649 0.580 0.371- 79 1.77 88 1.78 73 1.81 87 1.82
114 0.320 0.385 0.419- 100 1.80 86 1.87 90 1.88 138 1.99 115 2.80
115 0.284 0.520 0.401- 93 1.88 86 1.90 91 1.91 90 1.96 139 2.10 116 2.66 114 2.80
116 0.324 0.628 0.452- 93 1.88 140 1.97 141 2.03 139 2.10 115 2.66 117 2.77
117 0.302 0.700 0.380- 92 1.84 96 1.88 93 1.97 77 2.00 141 2.14 116 2.77
118 0.225 0.837 0.409- 95 1.73 96 1.82 94 1.87 142 2.02
119 0.326 0.985 0.406- 95 1.70 99 1.89 80 1.90 143 1.96 1 2.64
120 0.163 0.082 0.378- 97 1.77 98 1.80 99 1.84 144 2.01
121 0.218 0.238 0.414- 89 1.71 100 1.84 98 1.88 145 1.97
122 0.984 0.093 0.436- 66 1.68 69 1.82 146 1.98 144 2.18
123 0.011 0.321 0.426- 89 1.68 72 1.81 147 1.98
124 0.020 0.560 0.405- 75 1.71 71 1.85 91 1.89 148 1.98
125 0.984 0.839 0.403- 76 1.77 74 1.86 94 1.97 149 2.01 65 2.05 107 2.72
126 0.679 0.515 0.698- 151 0.98 152 0.99 223 1.09 150 1.09
127 0.840 0.247 0.436- 154 1.10 156 1.10 155 1.10 102 1.96
128 0.820 0.418 0.463- 157 1.09 159 1.10 158 1.10 103 1.98
129 0.992 0.715 0.484- 160 1.10 161 1.10 162 1.10 104 2.01
130 0.813 0.933 0.513- 165 1.10 164 1.10 163 1.10 105 1.96
131 0.494 0.747 0.443- 168 1.09 167 1.10 166 1.10 106 1.94
132 0.721 0.775 0.474- 171 1.09 170 1.10 169 1.10 107 1.97
133 0.573 0.929 0.433- 173 1.10 174 1.10 172 1.10 108 1.95
134 0.651 0.120 0.462- 175 1.10 176 1.10 177 1.10 109 1.97
135 0.487 0.229 0.453- 178 1.10 179 1.10 180 1.10 110 1.99
136 0.562 0.390 0.450- 182 1.09 183 1.10 181 1.11 112 2.09 111 2.14
137 0.779 0.624 0.451- 186 1.10 184 1.10 185 1.10 104 2.01
138 0.310 0.375 0.479- 188 1.09 189 1.10 187 1.10 114 1.99
139 0.253 0.525 0.464- 192 1.10 190 1.10 191 1.11 116 2.10 115 2.10
140 0.362 0.652 0.509- 194 1.10 195 1.10 193 1.10 116 1.97
141 0.213 0.689 0.436- 198 1.09 196 1.11 197 1.11 116 2.03 117 2.14
142 0.275 0.841 0.468- 199 1.10 201 1.10 200 1.10 118 2.02
143 0.380 0.021 0.459- 204 1.09 202 1.10 203 1.10 119 1.96
144 0.139 0.054 0.436- 207 1.10 205 1.10 206 1.11 120 2.01 122 2.18
145 0.232 0.198 0.469- 209 1.09 210 1.10 208 1.10 121 1.97
146 0.969 0.145 0.487- 211 1.10 212 1.10 213 1.11 122 1.98
147 0.031 0.350 0.483- 214 1.10 215 1.10 216 1.10 123 1.98
148 0.011 0.539 0.464- 219 1.09 218 1.10 217 1.10 124 1.98
149 0.030 0.876 0.458- 222 1.09 221 1.10 220 1.11 125 2.01
150 0.764 0.513 0.706- 126 1.09
151 0.645 0.532 0.722- 126 0.98
152 0.639 0.469 0.691- 126 0.99
153 0.648 0.586 0.515- 101 0.96
154 0.878 0.281 0.460- 127 1.10
155 0.772 0.272 0.425- 127 1.10
156 0.807 0.201 0.454- 127 1.10
157 0.887 0.431 0.484- 128 1.09
158 0.767 0.458 0.467- 128 1.10
159 0.775 0.368 0.472- 128 1.10
160 0.068 0.751 0.484- 129 1.10
161 0.935 0.738 0.504- 129 1.10
162 0.008 0.669 0.501- 129 1.10
163 0.859 0.977 0.530- 130 1.10
164 0.726 0.938 0.516- 130 1.10
165 0.826 0.885 0.528- 130 1.10
166 0.406 0.748 0.442- 131 1.10
167 0.511 0.704 0.462- 131 1.10
168 0.526 0.795 0.460- 131 1.09
169 0.798 0.777 0.492- 132 1.10
170 0.678 0.814 0.488- 132 1.10
171 0.674 0.724 0.480- 132 1.09
172 0.610 0.968 0.455- 133 1.10
173 0.499 0.901 0.447- 133 1.10
174 0.630 0.891 0.430- 133 1.10
175 0.667 0.164 0.484- 134 1.10
176 0.578 0.087 0.473- 134 1.10
177 0.718 0.090 0.464- 134 1.10
178 0.437 0.252 0.475- 135 1.10
179 0.470 0.173 0.459- 135 1.10
180 0.572 0.245 0.462- 135 1.10
181 0.584 0.416 0.480- 136 1.11
182 0.489 0.352 0.456- 136 1.09
183 0.629 0.358 0.448- 136 1.10
184 0.776 0.631 0.485- 137 1.10
185 0.703 0.637 0.439- 137 1.10
186 0.779 0.568 0.446- 137 1.10
187 0.359 0.420 0.495- 138 1.10
188 0.230 0.369 0.493- 138 1.09
189 0.346 0.329 0.489- 138 1.10
190 0.195 0.547 0.484- 139 1.10
191 0.204 0.474 0.457- 139 1.11
192 0.318 0.513 0.484- 139 1.10
193 0.293 0.630 0.529- 140 1.10
194 0.432 0.629 0.520- 140 1.10
195 0.379 0.708 0.515- 140 1.10
196 0.148 0.698 0.415- 141 1.11
197 0.164 0.644 0.452- 141 1.11
198 0.222 0.731 0.459- 141 1.09
199 0.354 0.824 0.472- 142 1.10
200 0.286 0.896 0.478- 142 1.10
201 0.221 0.812 0.491- 142 1.10
202 0.404 0.077 0.459- 143 1.10
203 0.314 0.009 0.482- 143 1.10
204 0.448 0.998 0.471- 143 1.09
205 0.105 0.055 0.467- 144 1.10
206 0.136 0.998 0.430- 144 1.11
207 0.222 0.078 0.444- 144 1.10
208 0.253 0.242 0.490- 145 1.10
209 0.156 0.169 0.481- 145 1.09
210 0.296 0.165 0.473- 145 1.10
211 0.999 0.201 0.489- 146 1.10
212 0.883 0.137 0.495- 146 1.10
213 0.011 0.120 0.511- 146 1.11
214 0.080 0.401 0.489- 147 1.10
215 0.956 0.349 0.501- 147 1.10
216 0.076 0.311 0.497- 147 1.10
217 0.060 0.581 0.482- 148 1.10
218 0.927 0.542 0.474- 148 1.10
219 0.031 0.490 0.476- 148 1.09
220 0.028 0.933 0.458- 149 1.11
221 0.971 0.851 0.481- 149 1.10
222 0.109 0.873 0.472- 149 1.09
223 0.718 0.564 0.711- 126 1.09
LATTYP: Found a simple monoclinic cell.
ALAT = 12.4714000000
B/A-ratio = 2.6241640874
C/A-ratio = 1.5611639435
COS(beta) = -0.1565930564
Lattice vectors:
A1 = ( 12.4714000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, -32.7270000000)
A3 = ( -3.0488511500, 19.2297039200, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 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 monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 7848.6326
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
position of ions in fractional coordinates (direct lattice)
0.353573310 0.014582490 0.327793210
0.041073310 0.952082490 0.327793210
0.916073310 0.827082490 0.244246290
0.197323310 0.983332490 0.286019750
0.666073310 0.577082490 0.244246290
0.978573310 0.639582490 0.244246290
0.947323310 0.733332490 0.286019750
0.822323310 0.608332490 0.202472830
0.728573310 0.389582490 0.244246290
0.697323310 0.483332490 0.286019750
0.291073310 0.202082490 0.327793210
0.166073310 0.077082490 0.244246290
0.478573310 0.139582490 0.244246290
0.322323310 0.108332490 0.202472830
0.853573310 0.014582490 0.244246290
0.384823310 0.920832490 0.202472830
0.603573310 0.764582490 0.244246290
0.009823310 0.545832490 0.286019750
0.322323310 0.608332490 0.286019750
0.103573310 0.264582490 0.244246290
0.072323310 0.358332490 0.286019750
0.947323310 0.233332490 0.202472830
0.009823310 0.045832490 0.202472830
0.884823310 0.920832490 0.286019750
0.634823310 0.670832490 0.286019750
0.384823310 0.420832490 0.286019750
0.259823310 0.295832490 0.202472830
0.134823310 0.170832490 0.286019750
0.228573310 0.889582490 0.244246290
0.103573310 0.764582490 0.327793210
0.072323310 0.858332490 0.202472830
0.791073310 0.702082490 0.327793210
0.853573310 0.514582490 0.327793210
0.541073310 0.452082490 0.327793210
0.416073310 0.327082490 0.244246290
0.603573310 0.264582490 0.327793210
0.572323310 0.358332490 0.202472830
0.447323310 0.233332490 0.286019750
0.541073310 0.952082490 0.244246290
0.509823310 0.045832490 0.286019750
0.728573310 0.889582490 0.327793210
0.697323310 0.983332490 0.202472830
0.416073310 0.827082490 0.327793210
0.291073310 0.702082490 0.244246290
0.259823310 0.795832490 0.286019750
0.572323310 0.858332490 0.286019750
0.478573310 0.639582490 0.327793210
0.447323310 0.733332490 0.202472830
0.166073310 0.577082490 0.327793210
0.134823310 0.670832490 0.202472830
0.041073310 0.452082490 0.244246290
0.353573310 0.514582490 0.244246290
0.228573310 0.389582490 0.327793210
0.197323310 0.483332490 0.202472830
0.916073310 0.327082490 0.327793210
0.884823310 0.420832490 0.202472830
0.791073310 0.202082490 0.244246290
0.759823310 0.295832490 0.286019750
0.978573310 0.139582490 0.327793210
0.666073310 0.077082490 0.327793210
0.634823310 0.170832490 0.202472830
0.822323310 0.108332490 0.286019750
0.759823310 0.795832490 0.202472830
0.509823310 0.545832490 0.202472830
0.846936700 0.881564300 0.415338820
0.892071920 0.020288770 0.435380420
0.755699760 0.141242630 0.373635760
0.932516970 0.235947870 0.342192940
0.975364280 0.138770570 0.387388340
0.744065260 0.391756860 0.373545670
0.912790190 0.499251170 0.378968670
0.946100540 0.361064040 0.384677450
0.779853800 0.600894230 0.346189270
0.881782350 0.757803790 0.402521570
0.991457770 0.641386260 0.395776990
0.005803310 0.888198650 0.357571100
0.444263550 0.725942540 0.351763330
0.673257230 0.803078730 0.375984360
0.592175050 0.656074160 0.379873300
0.414920460 0.962577540 0.362234880
0.573135750 0.066695870 0.377110360
0.672216170 0.971789990 0.346771700
0.394242110 0.195218980 0.357323880
0.541082610 0.325936690 0.365382390
0.594091980 0.213715590 0.376968350
0.402421070 0.472993030 0.413509530
0.532724180 0.548787480 0.338916270
0.639670850 0.505948790 0.403363440
0.114568200 0.284625220 0.406492190
0.233927790 0.425151320 0.381422390
0.150063020 0.542465580 0.380908930
0.192123040 0.675649560 0.343377020
0.352632940 0.612730990 0.396758980
0.101505610 0.790920220 0.382980670
0.216763510 0.922622450 0.396729600
0.322228480 0.797511250 0.379021270
0.058561150 0.032763990 0.348648640
0.200594760 0.174110240 0.370642800
0.294325450 0.052437790 0.368221510
0.338513230 0.300647680 0.399737580
0.578500700 0.558399260 0.508602610
0.874967430 0.195905260 0.387397200
0.855640680 0.418770630 0.403615850
0.916953420 0.682169950 0.431738030
0.859393520 0.940446550 0.455719060
0.558454120 0.739543710 0.389256960
0.767937810 0.799073490 0.417896050
0.559204050 0.974534760 0.381286270
0.636502030 0.142379500 0.403729780
0.464641690 0.254098550 0.395143020
0.617300430 0.406185220 0.388058700
0.529646830 0.489922340 0.438383890
0.649375850 0.580038920 0.370948240
0.319960390 0.384735810 0.418638300
0.283603200 0.519924380 0.401451830
0.324114360 0.627793710 0.452225310
0.302329220 0.699803750 0.380296030
0.225382910 0.837167230 0.409100830
0.325745560 0.984781710 0.405993730
0.163416020 0.081596840 0.377670010
0.218420920 0.237837910 0.414124180
0.984070610 0.093427380 0.435561520
0.011480130 0.321070090 0.425630360
0.019848300 0.559811070 0.405165470
0.983542980 0.838578640 0.402903310
0.679220800 0.514929700 0.698128750
0.840397730 0.247354110 0.436033630
0.820476670 0.418107770 0.462536150
0.991575090 0.714629180 0.484318080
0.812897170 0.933170340 0.512879130
0.494066550 0.747370260 0.442692270
0.721375670 0.775262530 0.474490150
0.573219410 0.928599890 0.433368670
0.650756900 0.120256130 0.462099890
0.486993620 0.229441830 0.453147090
0.562195870 0.389503290 0.449782160
0.779211240 0.623629200 0.451210340
0.310442170 0.374998110 0.479215320
0.252883580 0.524727060 0.464465850
0.362476840 0.651808350 0.509427150
0.213087340 0.689264530 0.436372300
0.275156900 0.841093230 0.467886160
0.379906970 0.020680630 0.459208020
0.138573260 0.054213460 0.436382080
0.232208410 0.197670400 0.468809240
0.969162880 0.145364780 0.486738160
0.031011800 0.350031780 0.483380570
0.011146620 0.538808360 0.464329160
0.030151270 0.875926460 0.458492700
0.763929480 0.513338650 0.705790400
0.644526000 0.531973540 0.721996010
0.639053560 0.468854230 0.690822640
0.647786910 0.585831400 0.514884730
0.878468020 0.281481590 0.460494610
0.771722510 0.271840480 0.425068250
0.807179440 0.201438400 0.454271930
0.887499670 0.431269650 0.483894410
0.767171330 0.457561190 0.467069530
0.774968360 0.367907320 0.472480430
0.067683030 0.751362050 0.483636180
0.935380430 0.737994190 0.504084920
0.008157550 0.668512960 0.501317030
0.858976660 0.977430680 0.529562510
0.726386700 0.937720610 0.516146970
0.825747660 0.885206590 0.528473520
0.406112980 0.747779560 0.441934280
0.510775220 0.704084070 0.461959450
0.525927210 0.794666740 0.459579230
0.797701760 0.776927370 0.491680620
0.677606330 0.814162610 0.488340100
0.673990550 0.723999540 0.480168160
0.609565590 0.968308510 0.455404970
0.498609970 0.900868410 0.447088480
0.629565640 0.891031460 0.429674640
0.666610530 0.163775510 0.483694220
0.577853080 0.086619320 0.473379590
0.718079380 0.089720280 0.464342610
0.436821230 0.252471910 0.475228870
0.469892320 0.173107960 0.458697080
0.572031980 0.245481530 0.462385720
0.584023740 0.415516870 0.479502480
0.489473980 0.351900890 0.455845580
0.628768550 0.358401660 0.447941730
0.775650570 0.631277770 0.484567220
0.702505010 0.637032560 0.439116250
0.778710960 0.567937280 0.445892900
0.358711770 0.419794680 0.494560240
0.229725110 0.368805260 0.493082880
0.345844060 0.329249620 0.488622620
0.194884760 0.546993720 0.483626020
0.204454330 0.473618840 0.456968270
0.318165270 0.512760590 0.484368160
0.292895450 0.630480070 0.528816280
0.432404550 0.629081130 0.520194980
0.378965600 0.708082200 0.514698200
0.147675520 0.697960950 0.414879460
0.163723200 0.643905000 0.451596050
0.221583140 0.730511590 0.459168840
0.354463040 0.824069730 0.471964130
0.285672640 0.895691990 0.477980750
0.220815630 0.812284610 0.490699420
0.404255150 0.077412020 0.458908560
0.313617650 0.009074720 0.481579630
0.448158220 0.997871230 0.471379050
0.104563810 0.055001030 0.467453980
0.136246940 0.998258220 0.429947450
0.222439310 0.078044320 0.443780410
0.252971120 0.241513820 0.490008400
0.156483390 0.168505520 0.480505790
0.295739300 0.165108680 0.472507330
0.999435880 0.201202420 0.488942510
0.882702410 0.136621470 0.495324040
0.010526730 0.120287450 0.511168460
0.079762490 0.401209880 0.488772150
0.956409680 0.348547320 0.501358850
0.076404540 0.311481840 0.497005210
0.060245400 0.580857430 0.481610200
0.927284250 0.541523170 0.473585280
0.031401850 0.489712280 0.475782680
0.028363540 0.932929670 0.458167690
0.970586060 0.851265290 0.481054390
0.109275750 0.873351820 0.472287660
0.717997980 0.564271960 0.710801540
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
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.040091730 0.006356505 0.000000000 0.500000000 -0.000000000 0.000000000
0.000000000 0.052002881 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.030555810 0.000000000 0.000000000 1.000000000
Length of vectors
0.040592511 0.052002881 0.030555810
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 2 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 -0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.040092 0.006357 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 2 k-points in BZ NKDIM = 2 number of bands NBANDS= 652
number of dos NEDOS = 301 number of ions NIONS = 223
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 983040
max r-space proj IRMAX = 2018 max aug-charges IRDMAX= 5074
dimension x,y,z NGX = 64 NGY = 96 NGZ = 160
dimension x,y,z NGXF= 128 NGYF= 192 NGZF= 320
support grid NGXF= 128 NGYF= 192 NGZF= 320
ions per type = 28 36 37 24 24 74
NGX,Y,Z is equivalent to a cutoff of 8.53, 8.20, 8.13 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.06, 16.39, 16.26 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. 20.34 31.75 53.37*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-03 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 -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= -0.355E-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 72.61 16.00 26.98 12.01 1.00
Ionic Valenz
ZVAL = 4.00 14.00 6.00 3.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 1.22 0.73 1.18 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00 1.00
NELECT = 1080.0000 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 = 0.38E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 35.20 237.51
Fermi-wavevector in a.u.,A,eV,Ry = 0.845184 1.597167 9.719138 0.714336
Thomas-Fermi vector in A = 1.960332
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 112
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 : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.04009173 0.00635651 0.00000000 0.500
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.50000000 -0.00000000 0.00000000 0.500
position of ions in fractional coordinates (direct lattice)
0.35357331 0.01458249 0.32779321
0.04107331 0.95208249 0.32779321
0.91607331 0.82708249 0.24424629
0.19732331 0.98333249 0.28601975
0.66607331 0.57708249 0.24424629
0.97857331 0.63958249 0.24424629
0.94732331 0.73333249 0.28601975
0.82232331 0.60833249 0.20247283
0.72857331 0.38958249 0.24424629
0.69732331 0.48333249 0.28601975
0.29107331 0.20208249 0.32779321
0.16607331 0.07708249 0.24424629
0.47857331 0.13958249 0.24424629
0.32232331 0.10833249 0.20247283
0.85357331 0.01458249 0.24424629
0.38482331 0.92083249 0.20247283
0.60357331 0.76458249 0.24424629
0.00982331 0.54583249 0.28601975
0.32232331 0.60833249 0.28601975
0.10357331 0.26458249 0.24424629
0.07232331 0.35833249 0.28601975
0.94732331 0.23333249 0.20247283
0.00982331 0.04583249 0.20247283
0.88482331 0.92083249 0.28601975
0.63482331 0.67083249 0.28601975
0.38482331 0.42083249 0.28601975
0.25982331 0.29583249 0.20247283
0.13482331 0.17083249 0.28601975
0.22857331 0.88958249 0.24424629
0.10357331 0.76458249 0.32779321
0.07232331 0.85833249 0.20247283
0.79107331 0.70208249 0.32779321
0.85357331 0.51458249 0.32779321
0.54107331 0.45208249 0.32779321
0.41607331 0.32708249 0.24424629
0.60357331 0.26458249 0.32779321
0.57232331 0.35833249 0.20247283
0.44732331 0.23333249 0.28601975
0.54107331 0.95208249 0.24424629
0.50982331 0.04583249 0.28601975
0.72857331 0.88958249 0.32779321
0.69732331 0.98333249 0.20247283
0.41607331 0.82708249 0.32779321
0.29107331 0.70208249 0.24424629
0.25982331 0.79583249 0.28601975
0.57232331 0.85833249 0.28601975
0.47857331 0.63958249 0.32779321
0.44732331 0.73333249 0.20247283
0.16607331 0.57708249 0.32779321
0.13482331 0.67083249 0.20247283
0.04107331 0.45208249 0.24424629
0.35357331 0.51458249 0.24424629
0.22857331 0.38958249 0.32779321
0.19732331 0.48333249 0.20247283
0.91607331 0.32708249 0.32779321
0.88482331 0.42083249 0.20247283
0.79107331 0.20208249 0.24424629
0.75982331 0.29583249 0.28601975
0.97857331 0.13958249 0.32779321
0.66607331 0.07708249 0.32779321
0.63482331 0.17083249 0.20247283
0.82232331 0.10833249 0.28601975
0.75982331 0.79583249 0.20247283
0.50982331 0.54583249 0.20247283
0.84693670 0.88156430 0.41533882
0.89207192 0.02028877 0.43538042
0.75569976 0.14124263 0.37363576
0.93251697 0.23594787 0.34219294
0.97536428 0.13877057 0.38738834
0.74406526 0.39175686 0.37354567
0.91279019 0.49925117 0.37896867
0.94610054 0.36106404 0.38467745
0.77985380 0.60089423 0.34618927
0.88178235 0.75780379 0.40252157
0.99145777 0.64138626 0.39577699
0.00580331 0.88819865 0.35757110
0.44426355 0.72594254 0.35176333
0.67325723 0.80307873 0.37598436
0.59217505 0.65607416 0.37987330
0.41492046 0.96257754 0.36223488
0.57313575 0.06669587 0.37711036
0.67221617 0.97178999 0.34677170
0.39424211 0.19521898 0.35732388
0.54108261 0.32593669 0.36538239
0.59409198 0.21371559 0.37696835
0.40242107 0.47299303 0.41350953
0.53272418 0.54878748 0.33891627
0.63967085 0.50594879 0.40336344
0.11456820 0.28462522 0.40649219
0.23392779 0.42515132 0.38142239
0.15006302 0.54246558 0.38090893
0.19212304 0.67564956 0.34337702
0.35263294 0.61273099 0.39675898
0.10150561 0.79092022 0.38298067
0.21676351 0.92262245 0.39672960
0.32222848 0.79751125 0.37902127
0.05856115 0.03276399 0.34864864
0.20059476 0.17411024 0.37064280
0.29432545 0.05243779 0.36822151
0.33851323 0.30064768 0.39973758
0.57850070 0.55839926 0.50860261
0.87496743 0.19590526 0.38739720
0.85564068 0.41877063 0.40361585
0.91695342 0.68216995 0.43173803
0.85939352 0.94044655 0.45571906
0.55845412 0.73954371 0.38925696
0.76793781 0.79907349 0.41789605
0.55920405 0.97453476 0.38128627
0.63650203 0.14237950 0.40372978
0.46464169 0.25409855 0.39514302
0.61730043 0.40618522 0.38805870
0.52964683 0.48992234 0.43838389
0.64937585 0.58003892 0.37094824
0.31996039 0.38473581 0.41863830
0.28360320 0.51992438 0.40145183
0.32411436 0.62779371 0.45222531
0.30232922 0.69980375 0.38029603
0.22538291 0.83716723 0.40910083
0.32574556 0.98478171 0.40599373
0.16341602 0.08159684 0.37767001
0.21842092 0.23783791 0.41412418
0.98407061 0.09342738 0.43556152
0.01148013 0.32107009 0.42563036
0.01984830 0.55981107 0.40516547
0.98354298 0.83857864 0.40290331
0.67922080 0.51492970 0.69812875
0.84039773 0.24735411 0.43603363
0.82047667 0.41810777 0.46253615
0.99157509 0.71462918 0.48431808
0.81289717 0.93317034 0.51287913
0.49406655 0.74737026 0.44269227
0.72137567 0.77526253 0.47449015
0.57321941 0.92859989 0.43336867
0.65075690 0.12025613 0.46209989
0.48699362 0.22944183 0.45314709
0.56219587 0.38950329 0.44978216
0.77921124 0.62362920 0.45121034
0.31044217 0.37499811 0.47921532
0.25288358 0.52472706 0.46446585
0.36247684 0.65180835 0.50942715
0.21308734 0.68926453 0.43637230
0.27515690 0.84109323 0.46788616
0.37990697 0.02068063 0.45920802
0.13857326 0.05421346 0.43638208
0.23220841 0.19767040 0.46880924
0.96916288 0.14536478 0.48673816
0.03101180 0.35003178 0.48338057
0.01114662 0.53880836 0.46432916
0.03015127 0.87592646 0.45849270
0.76392948 0.51333865 0.70579040
0.64452600 0.53197354 0.72199601
0.63905356 0.46885423 0.69082264
0.64778691 0.58583140 0.51488473
0.87846802 0.28148159 0.46049461
0.77172251 0.27184048 0.42506825
0.80717944 0.20143840 0.45427193
0.88749967 0.43126965 0.48389441
0.76717133 0.45756119 0.46706953
0.77496836 0.36790732 0.47248043
0.06768303 0.75136205 0.48363618
0.93538043 0.73799419 0.50408492
0.00815755 0.66851296 0.50131703
0.85897666 0.97743068 0.52956251
0.72638670 0.93772061 0.51614697
0.82574766 0.88520659 0.52847352
0.40611298 0.74777956 0.44193428
0.51077522 0.70408407 0.46195945
0.52592721 0.79466674 0.45957923
0.79770176 0.77692737 0.49168062
0.67760633 0.81416261 0.48834010
0.67399055 0.72399954 0.48016816
0.60956559 0.96830851 0.45540497
0.49860997 0.90086841 0.44708848
0.62956564 0.89103146 0.42967464
0.66661053 0.16377551 0.48369422
0.57785308 0.08661932 0.47337959
0.71807938 0.08972028 0.46434261
0.43682123 0.25247191 0.47522887
0.46989232 0.17310796 0.45869708
0.57203198 0.24548153 0.46238572
0.58402374 0.41551687 0.47950248
0.48947398 0.35190089 0.45584558
0.62876855 0.35840166 0.44794173
0.77565057 0.63127777 0.48456722
0.70250501 0.63703256 0.43911625
0.77871096 0.56793728 0.44589290
0.35871177 0.41979468 0.49456024
0.22972511 0.36880526 0.49308288
0.34584406 0.32924962 0.48862262
0.19488476 0.54699372 0.48362602
0.20445433 0.47361884 0.45696827
0.31816527 0.51276059 0.48436816
0.29289545 0.63048007 0.52881628
0.43240455 0.62908113 0.52019498
0.37896560 0.70808220 0.51469820
0.14767552 0.69796095 0.41487946
0.16372320 0.64390500 0.45159605
0.22158314 0.73051159 0.45916884
0.35446304 0.82406973 0.47196413
0.28567264 0.89569199 0.47798075
0.22081563 0.81228461 0.49069942
0.40425515 0.07741202 0.45890856
0.31361765 0.00907472 0.48157963
0.44815822 0.99787123 0.47137905
0.10456381 0.05500103 0.46745398
0.13624694 0.99825822 0.42994745
0.22243931 0.07804432 0.44378041
0.25297112 0.24151382 0.49000840
0.15648339 0.16850552 0.48050579
0.29573930 0.16510868 0.47250733
0.99943588 0.20120242 0.48894251
0.88270241 0.13662147 0.49532404
0.01052673 0.12028745 0.51116846
0.07976249 0.40120988 0.48877215
0.95640968 0.34854732 0.50135885
0.07640454 0.31148184 0.49700521
0.06024540 0.58085743 0.48161020
0.92728425 0.54152317 0.47358528
0.03140185 0.48971228 0.47578268
0.02836354 0.93292967 0.45816769
0.97058606 0.85126529 0.48105439
0.10927575 0.87335182 0.47228766
0.71799798 0.56427196 0.71080154
position of ions in cartesian coordinates (Angst):
4.36509434 0.28041697 10.72768838
-2.39051612 18.30826439 10.72768838
8.90306528 15.90455140 7.99344833
-0.53713646 18.90919264 9.36056836
6.54742807 11.09712542 7.99344833
10.25418737 12.29898192 7.99344833
9.57862632 14.10176666 9.36056836
8.40080772 11.69805367 6.62632831
7.89855016 7.49155594 7.99344833
7.22298911 9.29434068 9.36056836
3.01397225 3.88598645 10.72768838
1.83615364 1.48227346 7.99344833
5.54291294 2.68412996 7.99344833
3.68953329 2.08320171 6.62632831
10.60079434 0.28041697 7.99344833
1.99180423 17.70733614 6.62632831
5.19630597 14.70269491 7.99344833
-1.54165159 10.49619717 9.36056836
2.16510772 11.69805367 9.36056836
0.48503155 5.08784295 7.99344833
-0.19052950 6.89062769 9.36056836
11.10305190 4.48691470 6.62632831
-0.01722601 0.88134521 6.62632831
8.22750423 17.70733614 9.36056836
5.87186702 12.89991016 9.36056836
3.51622981 8.09248418 9.36056836
2.33841120 5.68877119 6.62632831
1.16059259 3.28505820 9.36056836
0.13842458 17.10640790 7.99344833
-1.03939403 14.70269491 10.72768838
-1.71495507 16.50547965 6.62632831
7.72524667 13.50083841 10.72768838
9.07636876 9.89526893 10.72768838
5.36960946 8.69341243 10.72768838
4.19179085 6.28969944 7.99344833
6.72073155 5.08784295 10.72768838
6.04517050 6.89062769 6.62632831
4.86735190 4.48691470 9.36056836
3.84518388 18.30826439 7.99344833
6.21847399 0.88134521 9.36056836
6.37412458 17.10640790 10.72768838
5.69856354 18.90919264 6.62632831
2.66736528 15.90455140 10.72768838
1.48954667 13.50083841 7.99344833
0.81398563 15.30362315 9.36056836
4.52074493 16.50547965 9.36056836
4.01848737 12.29898192 10.72768838
3.34292632 14.10176666 6.62632831
0.31172807 11.09712542 10.72768838
-0.36383298 12.89991016 6.62632831
-0.86609054 8.69341243 7.99344833
2.84066876 9.89526893 7.99344833
1.66285016 7.49155594 10.72768838
0.98728911 9.29434068 6.62632831
10.42749085 6.28969944 10.72768838
9.75192981 8.09248418 6.62632831
9.24967225 3.88598645 7.99344833
8.57411120 5.68877119 9.36056836
11.77861294 2.68412996 10.72768838
8.07185364 1.48227346 10.72768838
7.39629259 3.28505820 6.62632831
9.92523329 2.08320171 9.36056836
7.04968563 15.30362315 6.62632831
4.69404841 10.49619717 6.62632831
7.87472803 16.95222048 13.59279356
11.06352830 0.39014704 14.24869501
8.99400623 2.71605396 12.22797752
10.91042220 4.53720768 11.19894835
11.74106727 2.66851697 12.67805820
8.08512713 7.53336843 12.22502914
9.86162907 9.60045218 12.40250766
10.69836776 6.94315459 12.58933891
7.89383162 11.55501813 11.32973624
8.68662944 14.57234251 13.17332342
10.40937520 12.33366788 12.95259355
-2.63561008 17.07979706 11.70222939
3.32729769 13.95966011 11.51215850
5.94799271 15.44296620 12.30484015
5.38497946 12.61611185 12.43211349
2.23988339 18.51008109 11.85486092
6.94445941 1.28254183 12.34169075
5.42063371 18.68723378 11.34879743
4.32155744 3.75400318 11.69413862
5.75432521 6.26766605 11.95786948
6.75757170 4.10968752 12.33704319
3.57666879 9.09551592 13.53292639
4.97064500 10.55302076 11.09171277
6.43502849 9.72924543 13.20087530
0.56104592 5.47325871 13.30326990
1.62118395 8.17553400 12.48281056
0.21759914 10.43145249 12.46600655
0.33608834 12.99254099 11.23769973
2.52970086 11.78263552 12.98473114
-1.14548096 15.20916165 12.53380839
-0.10959408 17.74175654 12.98376962
1.58714717 15.33590521 12.40422910
0.63044700 0.63004183 11.41022404
1.97086128 3.34808836 12.13002692
3.51077540 1.00836318 12.05078536
3.30510387 5.78136587 13.08221178
5.51223740 10.73785244 16.64503762
10.31478283 3.76720015 12.67834816
9.39426786 8.05283523 13.20913592
9.35585825 13.11792616 14.12949051
7.85055880 18.08450871 14.91431768
4.70994602 14.22120658 12.73921253
7.14100347 15.36594662 13.67648403
4.00284597 18.74001489 12.47835576
7.50397751 2.73791563 13.21286451
5.02002372 4.88623988 12.93184562
6.46020231 7.81082152 12.69999707
5.11173719 9.42106154 14.34698957
6.33017365 11.15397669 12.14002305
2.81735179 7.39835571 13.70077564
1.95175690 9.99799189 13.13831404
2.12811025 12.07228717 14.79997772
1.63687117 13.45701891 12.44594817
0.25844215 16.09847796 13.38864286
1.06005033 18.93706071 13.28695680
1.78924993 1.56908307 12.36000642
1.99888228 4.57355259 13.55304204
11.98789203 1.79658086 14.25462187
-0.83572162 6.17408277 13.92960479
-1.45924454 10.76500113 13.25985034
9.70945647 16.12561896 13.18581663
6.90089028 9.90194567 22.84765960
9.72679039 4.75654630 14.27007261
8.95774439 8.04008862 15.13742058
10.18753158 13.74210754 15.85027780
7.29286830 17.94458935 16.78499529
3.88308089 14.37170882 14.48798992
6.63290447 14.90806891 15.52863914
4.31768571 17.85670094 14.18285646
7.74920656 2.31248977 15.12314310
5.37395825 4.41209846 14.83014481
5.82383202 7.49003294 14.72002075
7.81650245 11.99220487 14.76676080
2.72833506 7.21110263 15.68327978
1.55399758 10.09034600 15.20057387
2.53332702 12.53408158 16.67202234
0.55603250 13.25435283 14.28115626
0.86722370 16.17397378 15.31251036
4.67491962 0.39768239 15.02850087
1.56291378 1.04250878 14.28147633
2.29329634 3.80114327 15.34272000
11.64362236 2.79532168 15.92947976
-0.68043423 6.73100749 15.81959591
-1.50373253 10.36112523 15.19610042
-2.29454085 16.84380648 15.00509059
7.96217698 9.87135025 23.09840242
6.41623342 10.22969367 23.62876342
6.54042581 9.01592802 22.60855254
6.29269693 11.26536437 16.85063256
10.09753060 5.41280763 15.07060710
8.79565895 5.22741194 13.91120862
9.45250197 3.87360079 14.86695745
9.75348642 8.29318768 15.83641236
8.17266456 8.79876621 15.28578451
8.54324575 7.07474883 15.46286703
-1.44668891 14.44846976 15.82796126
9.41546906 14.19140977 16.49718718
-1.93646044 12.85530629 16.40660244
7.73260086 18.79570258 17.33099226
6.20008853 18.03208969 16.89194189
7.59936624 17.02226063 17.29535289
2.78492885 14.37957954 14.46318318
4.22343455 13.53932820 15.11854692
4.13622800 15.28120613 15.04064946
7.57972182 14.94008329 16.09123165
5.96843897 15.65610593 15.98190645
6.19823892 13.92229679 15.71446337
4.64990778 18.62028595 14.90403845
3.47175069 17.32343280 14.63186468
5.13494263 17.13427116 14.06196194
7.81423941 3.14935457 15.82986074
6.94254749 1.66566388 15.49229384
8.68191140 1.72529442 15.19654060
4.67802301 4.85496008 15.55281523
5.33243468 3.32881482 15.01177934
6.38560299 4.72053714 15.13249746
6.01674458 7.99026638 15.69267766
5.03153236 6.76694992 14.91845830
6.74891078 6.89195781 14.65978900
7.74877656 12.13928461 15.85843141
6.81900353 12.24994752 14.37095751
7.98005964 10.92126574 14.59273694
3.19374648 8.07252740 16.18547297
1.74056140 7.09201595 16.13712341
3.30932653 6.33137271 15.99115248
0.76278336 10.51852728 15.82762876
1.10583839 9.10755006 14.95520057
2.40463563 9.86023433 15.85191677
1.73057643 12.12394507 17.30657040
3.47471538 12.09704387 17.02442111
2.56739435 13.61621106 16.84452799
-0.28625856 13.42158242 13.57776009
0.07868702 12.38210250 14.77938393
0.53623087 14.04752159 15.02721863
1.90818441 15.84661692 15.44597008
0.83190621 17.22389177 15.64287601
0.27734518 15.61999255 16.05911992
4.80560995 1.48861022 15.01870044
3.88358369 0.17450418 15.76065655
2.54679958 19.18876830 15.42682217
1.13636715 1.05765352 15.29836640
-1.34435063 19.19621001 14.07089020
2.53618410 1.50076917 14.52360148
2.41856434 4.64423925 16.03650491
1.43781870 3.24031126 15.72551299
3.18489132 3.17499103 15.46374739
11.85092840 3.86906296 16.00162152
10.59199631 2.62719042 16.21046986
-0.23545547 2.31309205 16.72901019
-0.22847929 7.71514720 15.99604615
10.86509879 6.70246177 16.40797108
0.00320981 5.98970356 16.26548951
-1.01960336 11.16971640 15.76165702
9.91350926 10.41333022 15.49902546
-1.10143482 9.41702215 15.57093977
-2.49063064 17.93996133 14.99445399
9.50918583 16.36957948 15.74346702
-1.29989811 16.79429692 15.45655825
7.23405879 10.85078272 23.26240200
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 142619
k-point 2 : 0.5000-0.0000 0.0000 plane waves: 142622
maximum and minimum number of plane-waves per node : 142622 142619
maximum number of plane-waves: 142622
maximum index in each direction:
IXMAX= 20 IYMAX= 31 IZMAX= 53
IXMIN= -20 IYMIN= -31 IZMIN= -53
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 84 to avoid them
WARNING: aliasing errors must be expected set NGY to 126 to avoid them
WARNING: aliasing errors must be expected set NGZ to 216 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 2095703. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 30566. kBytes
fftplans : 136567. kBytes
grid : 387219. kBytes
one-center: 3468. kBytes
wavefun : 1507883. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 41 NGY = 63 NGZ =107
(NGX =128 NGY =192 NGZ =320)
gives a total of 276381 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1080.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1917
Maximum index for augmentation-charges 2384 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.089
Maximum number of real-space cells 4x 3x 2
Maximum number of reciprocal cells 2x 3x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2800
total energy-change (2. order) : 0.1169335E+05 (-0.3863371E+05)
number of electron 1080.0000000 magnetization
augmentation part 1080.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -599099.14147935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3252.85662152
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = 0.01461369
eigenvalues EBANDS = -5100.58411160
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 11693.34599539 eV
energy without entropy = 11693.33138170 energy(sigma->0) = 11693.34112416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3104
total energy-change (2. order) :-0.1046630E+05 (-0.1008594E+05)
number of electron 1080.0000000 magnetization
augmentation part 1080.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -599099.14147935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3252.85662152
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = -0.03134619
eigenvalues EBANDS = -15566.83662042
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1227.04752670 eV
energy without entropy = 1227.07887288 energy(sigma->0) = 1227.05797542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3412
total energy-change (2. order) :-0.2304407E+04 (-0.2257947E+04)
number of electron 1080.0000000 magnetization
augmentation part 1080.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -599099.14147935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3252.85662152
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = 0.02762410
eigenvalues EBANDS = -17871.30242753
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1077.35931013 eV
energy without entropy = -1077.38693423 energy(sigma->0) = -1077.36851816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3064
total energy-change (2. order) :-0.2259570E+03 (-0.2223178E+03)
number of electron 1080.0000000 magnetization
augmentation part 1080.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -599099.14147935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3252.85662152
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = 0.09663389
eigenvalues EBANDS = -18097.32843241
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1303.31630522 eV
energy without entropy = -1303.41293911 energy(sigma->0) = -1303.34851651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3608
total energy-change (2. order) :-0.1171674E+02 (-0.1166779E+02)
number of electron 1079.9998452 magnetization
augmentation part 330.2777962 magnetization
Broyden mixing:
rms(total) = 0.66965E+01 rms(broyden)= 0.66937E+01
rms(prec ) = 0.69692E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -599099.14147935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3252.85662152
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = 0.08980559
eigenvalues EBANDS = -18109.03834251
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1315.03304362 eV
energy without entropy = -1315.12284921 energy(sigma->0) = -1315.06297882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3712
total energy-change (2. order) : 0.1429347E+03 (-0.4442159E+02)
number of electron 1079.9998465 magnetization
augmentation part 325.4037608 magnetization
Broyden mixing:
rms(total) = 0.35109E+01 rms(broyden)= 0.35076E+01
rms(prec ) = 0.36029E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9373
0.9373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -600346.15802424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3324.10251299
PAW double counting = 100521.08649483 -115024.80539625
entropy T*S EENTRO = -0.02847341
eigenvalues EBANDS = -16766.51434277
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1172.09833396 eV
energy without entropy = -1172.06986055 energy(sigma->0) = -1172.08884282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3376
total energy-change (2. order) :-0.3408151E+01 (-0.2241036E+02)
number of electron 1079.9998479 magnetization
augmentation part 323.1469240 magnetization
Broyden mixing:
rms(total) = 0.21764E+01 rms(broyden)= 0.21734E+01
rms(prec ) = 0.22428E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9008
0.9008 0.9008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -600425.63835725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3333.55910767
PAW double counting = 113480.70008803 -128002.44570284
entropy T*S EENTRO = 0.03852073
eigenvalues EBANDS = -16681.93903573
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1175.50648450 eV
energy without entropy = -1175.54500523 energy(sigma->0) = -1175.51932475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3256
total energy-change (2. order) : 0.7026145E+01 (-0.1720371E+01)
number of electron 1079.9998477 magnetization
augmentation part 323.7049564 magnetization
Broyden mixing:
rms(total) = 0.12637E+01 rms(broyden)= 0.12634E+01
rms(prec ) = 0.12954E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2053
1.8128 0.9015 0.9015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -600608.06020560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3337.51378312
PAW double counting = 118256.01134425 -132806.17946770
entropy T*S EENTRO = -0.00709515
eigenvalues EBANDS = -16467.97759296
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1168.48033914 eV
energy without entropy = -1168.47324400 energy(sigma->0) = -1168.47797409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3128
total energy-change (2. order) :-0.2838657E+01 (-0.2333156E+01)
number of electron 1079.9998482 magnetization
augmentation part 322.7381262 magnetization
Broyden mixing:
rms(total) = 0.24761E+01 rms(broyden)= 0.24728E+01
rms(prec ) = 0.26784E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9376
1.7367 1.0729 0.7012 0.2396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -600723.52101838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3346.88888421
PAW double counting = 125304.42774089 -139885.38413494
entropy T*S EENTRO = 0.00988666
eigenvalues EBANDS = -16333.95924915
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1171.31899582 eV
energy without entropy = -1171.32888248 energy(sigma->0) = -1171.32229137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) : 0.3933452E+01 (-0.2922169E+01)
number of electron 1079.9998478 magnetization
augmentation part 323.6003284 magnetization
Broyden mixing:
rms(total) = 0.45481E+00 rms(broyden)= 0.44710E+00
rms(prec ) = 0.47654E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0015
2.0142 1.0419 1.0419 0.6125 0.2967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -600808.06643958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3346.23195631
PAW double counting = 125268.88743428 -139854.02399613
entropy T*S EENTRO = 0.02170843
eigenvalues EBANDS = -16240.65510204
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1167.38554385 eV
energy without entropy = -1167.40725228 energy(sigma->0) = -1167.39278000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3296
total energy-change (2. order) : 0.1699035E+00 (-0.1527767E+00)
number of electron 1079.9998474 magnetization
augmentation part 323.4646555 magnetization
Broyden mixing:
rms(total) = 0.49596E+00 rms(broyden)= 0.49514E+00
rms(prec ) = 0.57719E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9067
2.0044 1.0664 1.0664 0.6692 0.3168 0.3168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -600905.27759748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3349.61459242
PAW double counting = 126330.18724250 -140919.35995511
entropy T*S EENTRO = -0.08232006
eigenvalues EBANDS = -16142.51649748
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1167.21564032 eV
energy without entropy = -1167.13332026 energy(sigma->0) = -1167.18820030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3016
total energy-change (2. order) : 0.5033365E-01 (-0.1023659E+01)
number of electron 1079.9998480 magnetization
augmentation part 323.3781902 magnetization
Broyden mixing:
rms(total) = 0.21054E+00 rms(broyden)= 0.20969E+00
rms(prec ) = 0.22636E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9411
2.0385 1.6166 0.8720 0.8720 0.6224 0.2829 0.2829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -600981.73075711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3349.79541376
PAW double counting = 126381.27360078 -140971.50810766
entropy T*S EENTRO = -0.00940065
eigenvalues EBANDS = -16065.20495068
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1167.16530668 eV
energy without entropy = -1167.15590603 energy(sigma->0) = -1167.16217313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3256
total energy-change (2. order) : 0.7229071E-01 (-0.2823510E-01)
number of electron 1079.9998479 magnetization
augmentation part 323.4016368 magnetization
Broyden mixing:
rms(total) = 0.13468E+00 rms(broyden)= 0.13461E+00
rms(prec ) = 0.15491E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9626
2.2451 1.3324 1.2030 0.8844 0.8844 0.5448 0.3034 0.3034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -601031.79397068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3350.45751090
PAW double counting = 126384.96275008 -140976.59262916
entropy T*S EENTRO = -0.00025123
eigenvalues EBANDS = -16014.34532077
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1167.09301597 eV
energy without entropy = -1167.09276474 energy(sigma->0) = -1167.09293223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3376
total energy-change (2. order) : 0.4855836E-01 (-0.1936394E-01)
number of electron 1079.9998478 magnetization
augmentation part 323.4265480 magnetization
Broyden mixing:
rms(total) = 0.99000E-01 rms(broyden)= 0.98956E-01
rms(prec ) = 0.12091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9556
2.2767 1.4170 1.4170 0.9188 0.9188 0.6400 0.3921 0.3101 0.3101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -601073.65929333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3350.94051763
PAW double counting = 126480.98847413 -141073.04974835
entropy T*S EENTRO = 0.00567471
eigenvalues EBANDS = -15972.48897727
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1167.04445761 eV
energy without entropy = -1167.05013231 energy(sigma->0) = -1167.04634917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3128
total energy-change (2. order) : 0.4147487E-01 (-0.1260139E-01)
number of electron 1079.9998479 magnetization
augmentation part 323.4458639 magnetization
Broyden mixing:
rms(total) = 0.65228E-01 rms(broyden)= 0.65190E-01
rms(prec ) = 0.76073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9670
2.1891 2.1891 1.0042 1.0042 0.8511 0.8511 0.5599 0.4003 0.3104 0.3104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -601104.83869681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3351.23412175
PAW double counting = 126450.21901627 -141041.79710539
entropy T*S EENTRO = 0.02744349
eigenvalues EBANDS = -15942.06665694
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1167.00298274 eV
energy without entropy = -1167.03042623 energy(sigma->0) = -1167.01213057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.1745816E-01 (-0.3480292E-02)
number of electron 1079.9998479 magnetization
augmentation part 323.4430109 magnetization
Broyden mixing:
rms(total) = 0.47390E-01 rms(broyden)= 0.47362E-01
rms(prec ) = 0.56647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0125
2.3715 2.3715 1.1109 1.1109 0.8988 0.8988 0.8385 0.5311 0.3096 0.3096
0.3857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -601127.95812420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3351.38000945
PAW double counting = 126340.81587844 -140931.82246357
entropy T*S EENTRO = 0.02994815
eigenvalues EBANDS = -15919.64966773
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1166.98552458 eV
energy without entropy = -1167.01547272 energy(sigma->0) = -1166.99550729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) : 0.6092260E-02 (-0.1097868E-02)
number of electron 1079.9998479 magnetization
augmentation part 323.4359230 magnetization
Broyden mixing:
rms(total) = 0.41695E-01 rms(broyden)= 0.41657E-01
rms(prec ) = 0.49293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0252
2.4891 2.4891 1.2494 1.2494 0.8596 0.8596 0.7747 0.7747 0.5481 0.3098
0.3098 0.3896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -601147.69537185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3351.50670023
PAW double counting = 126270.00572755 -140861.02627555
entropy T*S EENTRO = 0.03088030
eigenvalues EBANDS = -15900.01998789
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1166.97943232 eV
energy without entropy = -1167.01031262 energy(sigma->0) = -1166.98972575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3104
total energy-change (2. order) : 0.2709822E-02 (-0.6210581E-03)
number of electron 1079.9998479 magnetization
augmentation part 323.4198630 magnetization
Broyden mixing:
rms(total) = 0.34516E-01 rms(broyden)= 0.34382E-01
rms(prec ) = 0.39176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0198
2.5952 2.5952 1.2371 1.2371 0.9187 0.9187 0.7944 0.7944 0.6386 0.5190
0.3096 0.3096 0.3896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -601163.35699396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3351.59324837
PAW double counting = 126232.15073888 -140823.19131700
entropy T*S EENTRO = 0.02424468
eigenvalues EBANDS = -15884.41553835
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1166.97672250 eV
energy without entropy = -1167.00096718 energy(sigma->0) = -1166.98480406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3200
total energy-change (2. order) : 0.7516801E-03 (-0.3535091E-03)
number of electron 1079.9998479 magnetization
augmentation part 323.4204537 magnetization
Broyden mixing:
rms(total) = 0.24628E-01 rms(broyden)= 0.24627E-01
rms(prec ) = 0.29691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0855
2.7181 2.7181 1.4998 1.4998 0.9955 0.9955 0.8344 0.8344 0.8732 0.6753
0.5439 0.3097 0.3097 0.3894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -601171.23716222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3351.61318836
PAW double counting = 126210.44287548 -140801.49995851
entropy T*S EENTRO = 0.02542692
eigenvalues EBANDS = -15876.53923573
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1166.97597081 eV
energy without entropy = -1167.00139774 energy(sigma->0) = -1166.98444646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2896
total energy-change (2. order) :-0.7585526E-03 (-0.3326682E-03)
number of electron 1079.9998479 magnetization
augmentation part 323.4219195 magnetization
Broyden mixing:
rms(total) = 0.17996E-01 rms(broyden)= 0.17986E-01
rms(prec ) = 0.23262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1162
2.9592 2.9592 2.0895 1.0112 1.0112 1.1302 1.1302 0.8391 0.8391 0.7624
0.5476 0.3096 0.3096 0.3904 0.4537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -601181.30989340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3351.64957758
PAW double counting = 126200.29604757 -140791.49555740
entropy T*S EENTRO = 0.02511385
eigenvalues EBANDS = -15866.36091245
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1166.97672937 eV
energy without entropy = -1167.00184322 energy(sigma->0) = -1166.98510065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.6458352E-03 (-0.2932169E-03)
number of electron 1079.9998478 magnetization
augmentation part 323.4195453 magnetization
Broyden mixing:
rms(total) = 0.17300E-01 rms(broyden)= 0.17269E-01
rms(prec ) = 0.20360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0929
3.0334 3.0334 2.1421 1.0272 1.0272 1.1580 1.1580 0.8372 0.8372 0.8330
0.5492 0.3096 0.3096 0.4255 0.4255 0.3807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -601189.78355751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3351.70381874
PAW double counting = 126198.18792460 -140789.45077429
entropy T*S EENTRO = 0.02241505
eigenvalues EBANDS = -15857.87609667
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1166.97737520 eV
energy without entropy = -1166.99979025 energy(sigma->0) = -1166.98484689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2600
total energy-change (2. order) :-0.1129954E-02 (-0.8001612E-04)
number of electron 1079.9998479 magnetization
augmentation part 323.4226527 magnetization
Broyden mixing:
rms(total) = 0.93326E-02 rms(broyden)= 0.92798E-02
rms(prec ) = 0.12763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1280
3.6502 2.8359 2.0466 1.4451 1.1441 1.1441 1.0009 1.0009 0.8276 0.8276
0.7565 0.5537 0.5443 0.3096 0.3096 0.3920 0.3867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -601193.35875845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3351.72502132
PAW double counting = 126197.17596537 -140788.41881717
entropy T*S EENTRO = 0.02598079
eigenvalues EBANDS = -15854.34679189
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1166.97850516 eV
energy without entropy = -1167.00448594 energy(sigma->0) = -1166.98716542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2360
total energy-change (2. order) :-0.2170334E-02 (-0.7717291E-04)
number of electron 1079.9998478 magnetization
augmentation part 323.4179522 magnetization
Broyden mixing:
rms(total) = 0.10748E-01 rms(broyden)= 0.10730E-01
rms(prec ) = 0.13169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1789
4.2400 2.8993 2.2421 1.7890 1.2045 1.2045 1.0215 1.0215 0.8312 0.8312
0.7522 0.7522 0.5551 0.3096 0.3096 0.4512 0.3867 0.4183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -601197.94011791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3351.75625539
PAW double counting = 126191.42968046 -140782.60946662
entropy T*S EENTRO = 0.02462875
eigenvalues EBANDS = -15849.86055044
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1166.98067549 eV
energy without entropy = -1167.00530425 energy(sigma->0) = -1166.98888508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.2699033E-02 (-0.3557072E-05)
number of electron 1079.9998479 magnetization
augmentation part 323.4226716 magnetization
Broyden mixing:
rms(total) = 0.13147E-01 rms(broyden)= 0.13081E-01
rms(prec ) = 0.15563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1902
4.6907 2.9135 2.2897 1.7542 1.3045 1.3045 0.9997 0.9997 0.8784 0.8784
0.7752 0.7752 0.6730 0.5437 0.3096 0.3096 0.3858 0.4137 0.4137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -601199.76076214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3351.76578259
PAW double counting = 126197.38520878 -140788.53084002
entropy T*S EENTRO = 0.03284145
eigenvalues EBANDS = -15848.09450007
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1166.98337452 eV
energy without entropy = -1167.01621598 energy(sigma->0) = -1166.99432167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.5508943E-03 (-0.3680248E-04)
number of electron 1079.9998479 magnetization
augmentation part 323.4220591 magnetization
Broyden mixing:
rms(total) = 0.11715E-01 rms(broyden)= 0.11712E-01
rms(prec ) = 0.14608E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2473
5.7596 3.0853 2.4001 1.4806 1.4806 1.5098 1.0333 1.0333 0.9258 0.9258
0.7886 0.7886 0.6841 0.6626 0.5442 0.3096 0.3096 0.3857 0.4196 0.4196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -601199.14310044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3351.77076093
PAW double counting = 126197.72466363 -140788.86755488
entropy T*S EENTRO = 0.03534925
eigenvalues EBANDS = -15848.72293879
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1166.98392542 eV
energy without entropy = -1167.01927466 energy(sigma->0) = -1166.99570850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.2354607E-03 ( 0.1694582E-03)
number of electron 1079.9998479 magnetization
augmentation part 323.4244454 magnetization
Broyden mixing:
rms(total) = 0.17259E-01 rms(broyden)= 0.17254E-01
rms(prec ) = 0.21268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2184
5.9531 3.0936 2.4309 1.5076 1.5076 1.5242 1.0083 1.0083 0.9204 0.9204
0.7388 0.7388 0.6306 0.6306 0.6195 0.5399 0.3096 0.3096 0.4055 0.4055
0.3826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -601196.61832101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3351.77197017
PAW double counting = 126199.69652494 -140790.84463356
entropy T*S EENTRO = 0.04338917
eigenvalues EBANDS = -15851.25151456
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1166.98368996 eV
energy without entropy = -1167.02707913 energy(sigma->0) = -1166.99815301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.3727445E-03 (-0.6202340E-05)
number of electron 1079.9998479 magnetization
augmentation part 323.4239842 magnetization
Broyden mixing:
rms(total) = 0.17806E-01 rms(broyden)= 0.17805E-01
rms(prec ) = 0.22020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1992
5.8208 3.0742 2.4736 1.5429 1.5429 1.4671 1.0387 1.0387 0.5210 0.9329
0.9329 0.7989 0.7989 0.7128 0.7128 0.6120 0.5392 0.3096 0.3096 0.4094
0.4094 0.3845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -601195.69015440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3351.77383901
PAW double counting = 126200.46959742 -140791.61484775
entropy T*S EENTRO = 0.04428765
eigenvalues EBANDS = -15852.18493403
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1166.98331721 eV
energy without entropy = -1167.02760486 energy(sigma->0) = -1166.99807976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.1308764E-02 ( 0.1966300E-04)
number of electron 1079.9998479 magnetization
augmentation part 323.4228664 magnetization
Broyden mixing:
rms(total) = 0.14504E-01 rms(broyden)= 0.14502E-01
rms(prec ) = 0.18054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2978
6.0113 2.4609 3.1753 2.4044 2.1683 1.3222 1.3222 1.0676 1.0676 0.9121
0.9121 0.8754 0.8754 0.8786 0.8786 0.6269 0.5526 0.5163 0.3096 0.3096
0.4083 0.4083 0.3848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -601198.22702738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3351.77180738
PAW double counting = 126201.12986149 -140792.26618492
entropy T*S EENTRO = 0.04012576
eigenvalues EBANDS = -15849.65210318
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1166.98462598 eV
energy without entropy = -1167.02475174 energy(sigma->0) = -1166.99800123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2384
total energy-change (2. order) :-0.3728573E-02 ( 0.4048562E-03)
number of electron 1079.9998479 magnetization
augmentation part 323.4233647 magnetization
Broyden mixing:
rms(total) = 0.11191E-01 rms(broyden)= 0.11176E-01
rms(prec ) = 0.13294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2858
5.7957 3.1240 3.0654 2.5154 2.1634 1.2871 1.2871 1.0454 1.0454 0.9288
0.9288 0.9268 0.8054 0.8054 0.8314 0.6794 0.6794 0.5909 0.5347 0.3096
0.3096 0.3847 0.4079 0.4079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -601208.69114175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3351.76265048
PAW double counting = 126193.81994926 -140784.95719315
entropy T*S EENTRO = 0.03120434
eigenvalues EBANDS = -15839.17271861
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1166.98835455 eV
energy without entropy = -1167.01955890 energy(sigma->0) = -1166.99875600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.9501227E-03 (-0.8652349E-05)
number of electron 1079.9998479 magnetization
augmentation part 323.4227137 magnetization
Broyden mixing:
rms(total) = 0.97136E-02 rms(broyden)= 0.97090E-02
rms(prec ) = 0.11611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2410
5.7682 3.2220 3.0425 2.5443 2.1335 1.2805 1.2805 1.0366 1.0366 0.9245
0.9245 0.8180 0.8180 0.9233 0.8581 0.6394 0.6394 0.5965 0.5366 0.3096
0.3096 0.3847 0.4080 0.4080 0.1822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -601212.14038258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3351.76761122
PAW double counting = 126191.49553021 -140782.65343641
entropy T*S EENTRO = 0.02807582
eigenvalues EBANDS = -15835.70559781
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1166.98930467 eV
energy without entropy = -1167.01738049 energy(sigma->0) = -1166.99866328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.3611008E-03 (-0.7950884E-05)
number of electron 1079.9998479 magnetization
augmentation part 323.4223269 magnetization
Broyden mixing:
rms(total) = 0.94032E-02 rms(broyden)= 0.94030E-02
rms(prec ) = 0.11349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3220
5.9042 4.3223 2.9280 2.7997 1.9777 1.3508 1.3508 1.0184 1.0184 1.0498
1.0498 0.9912 0.9912 0.8589 0.8589 0.8479 0.8479 0.6439 0.6439 0.5717
0.5273 0.3096 0.3096 0.4076 0.4076 0.3847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -601213.22210658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3351.76853473
PAW double counting = 126192.06842117 -140783.23112409
entropy T*S EENTRO = 0.02768583
eigenvalues EBANDS = -15834.61997172
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1166.98966577 eV
energy without entropy = -1167.01735160 energy(sigma->0) = -1166.99889438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2993129E-02 ( 0.2300136E-05)
number of electron 1079.9998479 magnetization
augmentation part 323.4228854 magnetization
Broyden mixing:
rms(total) = 0.11347E-01 rms(broyden)= 0.11346E-01
rms(prec ) = 0.13450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3893
5.6101 5.8641 3.1450 2.6132 2.0803 2.0803 1.3009 1.3009 1.0856 1.0856
1.1089 1.1089 0.8909 0.8909 0.9058 0.7686 0.7686 0.6960 0.6960 0.6240
0.3096 0.3096 0.5532 0.5149 0.4076 0.4076 0.3847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -601221.80561757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3351.76781206
PAW double counting = 126192.71623016 -140783.86088316
entropy T*S EENTRO = 0.02628904
eigenvalues EBANDS = -15826.05538432
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1166.99265890 eV
energy without entropy = -1167.01894794 energy(sigma->0) = -1167.00142191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.3757467E-02 (-0.5254065E-04)
number of electron 1079.9998479 magnetization
augmentation part 323.4241090 magnetization
Broyden mixing:
rms(total) = 0.15543E-01 rms(broyden)= 0.15539E-01
rms(prec ) = 0.18254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3448
5.6648 5.8721 3.1329 2.6131 2.0809 2.0809 1.3175 1.3175 1.0849 1.0849
1.1042 1.1042 0.8848 0.8848 0.9194 0.7641 0.7641 0.6850 0.6850 0.6228
0.5531 0.5142 0.3096 0.3096 0.4076 0.4076 0.3847 0.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -601232.23912014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3351.76919847
PAW double counting = 126194.41642353 -140785.55616527
entropy T*S EENTRO = 0.02695641
eigenvalues EBANDS = -15815.63260425
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1166.99641637 eV
energy without entropy = -1167.02337278 energy(sigma->0) = -1167.00540184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.6987821E-03 (-0.1506309E-04)
number of electron 1079.9998479 magnetization
augmentation part 323.4247748 magnetization
Broyden mixing:
rms(total) = 0.16116E-01 rms(broyden)= 0.16116E-01
rms(prec ) = 0.18953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3100
5.6859 5.8641 3.1354 2.6149 2.0809 2.0809 1.3159 1.3159 1.0857 1.0857
1.1030 1.1030 0.8894 0.8894 0.9152 0.7695 0.7695 0.6870 0.6870 0.6224
0.3096 0.3096 0.5533 0.5146 0.3847 0.4076 0.4076 0.2005 0.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -601234.39384790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3351.76991452
PAW double counting = 126194.53437460 -140785.67551494
entropy T*S EENTRO = 0.02689120
eigenvalues EBANDS = -15813.47782752
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1166.99711515 eV
energy without entropy = -1167.02400635 energy(sigma->0) = -1167.00607889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) : 0.1083667E-03 (-0.1796689E-05)
number of electron 1079.9998479 magnetization
augmentation part 323.4246994 magnetization
Broyden mixing:
rms(total) = 0.15975E-01 rms(broyden)= 0.15975E-01
rms(prec ) = 0.18793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3020
5.8656 5.5713 3.1374 2.6170 2.0981 2.0981 1.3283 1.3283 0.6594 1.0870
1.0870 1.0961 1.0961 0.8894 0.8894 0.9222 0.7717 0.7717 0.6752 0.6752
0.6215 0.3096 0.3096 0.5537 0.5151 0.3847 0.4076 0.4076 0.4431 0.4431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -601234.05779431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3351.77010227
PAW double counting = 126194.25676122 -140785.39757067
entropy T*S EENTRO = 0.02685641
eigenvalues EBANDS = -15813.81425660
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1166.99700678 eV
energy without entropy = -1167.02386320 energy(sigma->0) = -1167.00595892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.2832752E-03 (-0.1162235E-05)
number of electron 1079.9998479 magnetization
augmentation part 323.4246813 magnetization
Broyden mixing:
rms(total) = 0.15661E-01 rms(broyden)= 0.15661E-01
rms(prec ) = 0.18426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3493
6.0537 3.7542 3.7542 3.2364 2.5933 2.1863 2.1863 1.3304 1.3304 1.0970
1.0970 1.0759 1.0759 0.8909 0.8909 0.9135 0.6721 0.6721 0.7544 0.7544
0.7252 0.7252 0.3096 0.3096 0.6184 0.5510 0.5510 0.5200 0.3847 0.4075
0.4075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -601233.04419565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3351.77000534
PAW double counting = 126193.94436131 -140785.07885698
entropy T*S EENTRO = 0.02683928
eigenvalues EBANDS = -15814.83377170
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1166.99672351 eV
energy without entropy = -1167.02356279 energy(sigma->0) = -1167.00566994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2576087E-02 (-0.5181769E-04)
number of electron 1079.9998478 magnetization
augmentation part 323.4242711 magnetization
Broyden mixing:
rms(total) = 0.12867E-01 rms(broyden)= 0.12867E-01
rms(prec ) = 0.15068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3770
6.2313 4.3419 4.3419 3.4144 2.5753 2.2478 2.2478 1.2871 1.2871 1.0980
1.0980 1.0946 1.0946 0.7409 0.7409 0.8766 0.8766 0.8737 0.7523 0.7523
0.7035 0.7035 0.3096 0.3096 0.5875 0.5875 0.6193 0.5539 0.5157 0.3847
0.4075 0.4075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -601222.74027613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3351.76790233
PAW double counting = 126191.40938982 -140782.52780773
entropy T*S EENTRO = 0.02683598
eigenvalues EBANDS = -15825.14908657
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1166.99414742 eV
energy without entropy = -1167.02098341 energy(sigma->0) = -1167.00309275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.1462939E-02 (-0.3832146E-04)
number of electron 1079.9998478 magnetization
augmentation part 323.4242061 magnetization
Broyden mixing:
rms(total) = 0.11473E-01 rms(broyden)= 0.11473E-01
rms(prec ) = 0.13377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3565
6.1864 4.4645 4.4645 3.3996 2.6138 2.2446 2.2446 1.2841 1.2841 1.0913
1.0913 1.1069 1.1069 0.7654 0.7654 0.8463 0.8463 0.8726 0.7209 0.7209
0.7173 0.7173 0.5847 0.5847 0.3096 0.3096 0.6205 0.5553 0.5224 0.5224
0.3847 0.4075 0.4075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -601215.12673629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3351.76686583
PAW double counting = 126191.27626443 -140782.39181985
entropy T*S EENTRO = 0.02793955
eigenvalues EBANDS = -15832.76409303
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1166.99268448 eV
energy without entropy = -1167.02062403 energy(sigma->0) = -1167.00199767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.4157296E-03 (-0.7484534E-05)
number of electron 1079.9998478 magnetization
augmentation part 323.4234018 magnetization
Broyden mixing:
rms(total) = 0.10967E-01 rms(broyden)= 0.10966E-01
rms(prec ) = 0.12837E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3873
6.2876 4.8681 4.8681 3.4685 2.5468 2.2586 2.2586 1.2639 1.2639 1.0274
1.0274 1.0824 1.0824 1.1069 1.1069 0.7439 0.7439 0.8624 0.8624 0.8641
0.7530 0.7530 0.7108 0.7108 0.3096 0.3096 0.6255 0.5666 0.5666 0.5540
0.5160 0.3847 0.4075 0.4075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -601212.89278896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3351.76787954
PAW double counting = 126191.24765823 -140782.37126742
entropy T*S EENTRO = 0.02847848
eigenvalues EBANDS = -15834.99112351
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1166.99226875 eV
energy without entropy = -1167.02074723 energy(sigma->0) = -1167.00176158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.1177062E-02 ( 0.3834184E-04)
number of electron 1079.9998479 magnetization
augmentation part 323.4231843 magnetization
Broyden mixing:
rms(total) = 0.11547E-01 rms(broyden)= 0.11545E-01
rms(prec ) = 0.13600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4770
6.1939 5.6838 5.6838 4.2184 2.6724 2.4107 2.4107 1.4658 1.4658 1.1849
1.1849 1.0604 1.0604 1.0423 1.0423 1.0399 1.0399 0.9935 0.7644 0.7644
0.7983 0.7983 0.6887 0.6887 0.3096 0.3096 0.5704 0.5704 0.6715 0.6375
0.5539 0.5163 0.3847 0.4075 0.4075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -601206.41960533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3351.76830555
PAW double counting = 126189.47492350 -140780.61948124
entropy T*S EENTRO = 0.03172836
eigenvalues EBANDS = -15841.44585741
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1166.99109169 eV
energy without entropy = -1167.02282005 energy(sigma->0) = -1167.00166781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2392
total energy-change (2. order) : 0.1036215E-01 ( 0.3032818E-02)
number of electron 1079.9998478 magnetization
augmentation part 323.4216641 magnetization
Broyden mixing:
rms(total) = 0.37074E-02 rms(broyden)= 0.36926E-02
rms(prec ) = 0.39915E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
6.7202 5.6392 5.6392 4.1693 2.8115 2.6524 2.2040 1.4347 1.4347 1.1532
1.1532 1.1773 1.1773 0.7509 0.7509 1.0627 0.9522 0.9522 0.9752 0.9752
0.7991 0.7991 0.7457 0.7457 0.3096 0.3096 0.5763 0.5763 0.7090 0.6365
0.6365 0.5547 0.5168 0.3847 0.4075 0.4075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -601176.19295493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3351.76331651
PAW double counting = 126185.34867412 -140776.54297069
entropy T*S EENTRO = 0.03761443
eigenvalues EBANDS = -15871.61330387
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1166.98072955 eV
energy without entropy = -1167.01834398 energy(sigma->0) = -1166.99326769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) :-0.4700942E-03 (-0.6298391E-04)
number of electron 1079.9998479 magnetization
augmentation part 323.4197135 magnetization
Broyden mixing:
rms(total) = 0.59565E-02 rms(broyden)= 0.59359E-02
rms(prec ) = 0.65326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4611
6.8370 5.6214 5.6214 4.2836 2.7959 2.7959 2.1567 1.3580 1.3580 1.3251
1.3251 1.1177 1.1177 1.1877 0.9562 0.9562 0.7906 0.7906 0.9688 0.9688
0.8249 0.8249 0.8087 0.8087 0.6917 0.5561 0.5561 0.3096 0.3096 0.6379
0.5621 0.5621 0.5570 0.5187 0.3847 0.4075 0.4075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -601177.04705309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3351.76295115
PAW double counting = 126187.80981465 -140778.99902823
entropy T*S EENTRO = 0.03842041
eigenvalues EBANDS = -15870.76519942
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1166.98119964 eV
energy without entropy = -1167.01962005 energy(sigma->0) = -1166.99400644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.4082491E-03 (-0.9131622E-05)
number of electron 1079.9998479 magnetization
augmentation part 323.4212122 magnetization
Broyden mixing:
rms(total) = 0.12902E-01 rms(broyden)= 0.12894E-01
rms(prec ) = 0.14950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
6.9668 5.7145 5.7145 4.8838 2.8128 2.8128 2.1903 1.4124 1.4124 1.3315
1.3315 1.1232 1.1232 1.2592 0.9791 0.9791 0.7866 0.7866 1.0057 1.0057
0.8143 0.8143 0.8015 0.8015 0.7105 0.3096 0.3096 0.6760 0.5776 0.5776
0.6182 0.5550 0.5166 0.3847 0.4075 0.4075 0.5179 0.5179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -601178.74180138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3351.76157334
PAW double counting = 126189.06695524 -140780.21881859
entropy T*S EENTRO = 0.04206490
eigenvalues EBANDS = -15869.11047628
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1166.98160789 eV
energy without entropy = -1167.02367278 energy(sigma->0) = -1166.99562952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.6473376E-02 (-0.8380128E-04)
number of electron 1079.9998477 magnetization
augmentation part 323.4050461 magnetization
Broyden mixing:
rms(total) = 0.86866E-01 rms(broyden)= 0.86733E-01
rms(prec ) = 0.10145E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4387
7.0606 5.6694 5.6694 4.6488 3.1952 2.5758 1.9717 1.3956 1.3956 1.7711
1.1135 1.1135 1.2490 1.2490 0.9996 0.9996 0.7859 0.7859 0.9642 0.9642
0.8152 0.8152 0.7889 0.7889 0.7345 0.6377 0.6377 0.5720 0.5720 0.3096
0.3096 0.5964 0.5964 0.5602 0.5177 0.3847 0.4075 0.4075 0.0780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -601167.10296068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3351.75741363
PAW double counting = 126187.84152554 -140778.96967659
entropy T*S EENTRO = 0.00751571
eigenvalues EBANDS = -15880.74079376
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1166.98808127 eV
energy without entropy = -1166.99559698 energy(sigma->0) = -1166.99058650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.6960656E-02 (-0.1477390E-02)
number of electron 1079.9998479 magnetization
augmentation part 323.4214174 magnetization
Broyden mixing:
rms(total) = 0.17416E-01 rms(broyden)= 0.16918E-01
rms(prec ) = 0.19592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4626
7.7298 5.6302 5.6302 4.9507 3.1972 2.4147 2.4147 1.9935 1.3812 1.3812
1.1231 1.1231 1.1469 1.1469 1.0615 1.0615 0.7960 0.7960 0.9262 0.9262
0.8737 0.8737 0.8655 0.8655 0.8040 0.8040 0.6872 0.6872 0.5610 0.5610
0.3096 0.3096 0.6028 0.5525 0.5136 0.3847 0.4075 0.4075 0.1321 0.4695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -601179.63669901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3351.76236726
PAW double counting = 126188.28531522 -140779.45765003
entropy T*S EENTRO = 0.04356507
eigenvalues EBANDS = -15868.19691401
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1166.98112061 eV
energy without entropy = -1167.02468568 energy(sigma->0) = -1166.99564230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.9459176E-03 (-0.2749883E-04)
number of electron 1079.9998478 magnetization
augmentation part 323.4167364 magnetization
Broyden mixing:
rms(total) = 0.15743E-01 rms(broyden)= 0.15724E-01
rms(prec ) = 0.18429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4595
8.0235 5.6330 5.6330 4.7461 3.3110 2.4986 2.4986 1.9171 1.3482 1.3482
1.0844 1.0844 1.2660 1.2660 1.0908 1.0908 0.7974 0.7974 0.9613 0.9613
0.9686 0.9686 0.8056 0.8056 0.8526 0.8526 0.1293 0.3096 0.3096 0.5619
0.5619 0.6602 0.6602 0.6598 0.6136 0.3847 0.4075 0.4075 0.5466 0.5086
0.5086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -601173.71205606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3351.76026132
PAW double counting = 126187.08667960 -140778.25473797
entropy T*S EENTRO = 0.03053458
eigenvalues EBANDS = -15874.11164289
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1166.98206653 eV
energy without entropy = -1167.01260111 energy(sigma->0) = -1166.99224472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.2839551E-03 (-0.5659327E-05)
number of electron 1079.9998479 magnetization
augmentation part 323.4202933 magnetization
Broyden mixing:
rms(total) = 0.59853E-02 rms(broyden)= 0.59187E-02
rms(prec ) = 0.69049E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4433
7.9691 5.6475 5.6475 4.5046 3.4487 2.6458 2.3222 2.1033 1.3163 1.3163
1.1167 1.1167 1.2877 1.2877 1.1266 1.1266 0.7883 0.7883 0.9534 0.9534
1.0103 0.9574 0.9574 0.8044 0.8044 0.7036 0.7036 0.7314 0.1294 0.3096
0.3096 0.6955 0.5639 0.5639 0.6142 0.3847 0.4075 0.4075 0.5513 0.5199
0.5111 0.5111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -601177.16021465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3351.76047811
PAW double counting = 126187.29260245 -140778.46169455
entropy T*S EENTRO = 0.03945988
eigenvalues EBANDS = -15870.67130870
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1166.98178257 eV
energy without entropy = -1167.02124245 energy(sigma->0) = -1166.99493586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.8915458E-04 (-0.2654330E-05)
number of electron 1079.9998479 magnetization
augmentation part 323.4202933 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 508279.62147309
-Hartree energ DENC = -601176.91715135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3351.75929277
PAW double counting = 126186.38604599 -140777.55246266
entropy T*S EENTRO = 0.03929044
eigenvalues EBANDS = -15870.91578180
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1166.98187173 eV
energy without entropy = -1167.02116217 energy(sigma->0) = -1166.99496854
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.9911 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.5929 2 -91.7273 3 -91.0392 4 -91.1370 5 -91.0156
6 -91.0287 7 -91.4258 8 -91.1854 9 -91.0498 10 -91.3126
11 -92.5180 12 -91.0627 13 -91.0389 14 -91.1889 15 -91.0633
16 -91.3867 17 -91.0019 18 -91.4112 19 -91.5394 20 -91.1233
21 -91.5398 22 -91.2962 23 -91.3036 24 -91.2735 25 -91.1570
26 -91.4115 27 -91.2673 28 -91.4838 29 -80.6149 30 -81.9757
31 -80.7260 32 -81.5624 33 -82.0015 34 -80.8530 35 -80.7892
36 -81.8966 37 -80.8088 38 -81.1019 39 -80.9101 40 -80.9930
41 -82.0130 42 -80.7507 43 -82.0721 44 -80.8097 45 -81.0871
46 -81.2026 47 -81.9171 48 -80.6891 49 -81.8248 50 -80.6903
51 -80.7930 52 -80.7011 53 -81.7725 54 -80.7761 55 -82.0540
56 -80.7727 57 -80.9448 58 -81.2839 59 -82.2535 60 -82.2252
61 -80.7644 62 -81.1981 63 -80.6516 64 -80.8138 65 -76.9122
66 -76.2134 67 -77.5171 68 -78.2442 69 -78.4955 70 -76.7981
71 -78.4044 72 -78.3677 73 -78.0488 74 -77.2908 75 -75.5874
76 -77.5058 77 -78.8333 78 -77.7277 79 -77.7363 80 -78.8304
81 -78.0104 82 -78.2583 83 -77.7825 84 -77.7951 85 -77.6391
86 -78.4140 87 -77.8209 88 -78.1421 89 -76.6882 90 -78.4399
91 -78.4346 92 -77.7619 93 -77.9262 94 -77.7405 95 -76.2696
96 -77.5851 97 -78.1972 98 -78.5433 99 -78.9037 100 -77.6586
101 -75.4557 102 -82.0702 103 -81.3127 104 -79.8669 105 -81.1369
106 -81.6728 107 -80.9815 108 -82.0718 109 -81.4294 110 -81.5045
111 -82.1389 112 -83.4767 113 -82.1855 114 -82.2355 115 -83.0944
116 -82.1116 117 -82.6542 118 -81.0465 119 -81.7693 120 -82.9957
121 -81.3718 122 -81.5155 123 -81.9202 124 -81.1361 125 -81.3984
126 -54.8001 127 -56.3070 128 -55.1175 129 -54.0407 130 -54.8835
131 -55.0701 132 -54.6285 133 -55.3668 134 -55.0844 135 -54.9855
136 -56.5223 137 -54.1953 138 -55.1638 139 -56.1046 140 -54.6283
141 -55.6038 142 -54.7197 143 -55.3972 144 -56.4804 145 -54.9158
146 -55.1423 147 -55.3627 148 -54.8847 149 -55.1623 150 -39.3748
151 -41.1206 152 -40.4606 153 -39.9738 154 -40.8206 155 -40.2171
156 -40.2513 157 -39.0064 158 -39.0816 159 -39.2473 160 -38.0950
161 -38.0600 162 -38.0843 163 -38.7273 164 -38.7628 165 -38.6710
166 -39.5067 167 -39.1287 168 -39.1024 169 -38.5942 170 -38.5876
171 -38.4901 172 -39.3311 173 -39.2930 174 -39.3744 175 -39.0274
176 -39.0072 177 -38.9729 178 -38.9776 179 -39.0900 180 -39.0361
181 -40.6849 182 -40.3016 183 -40.9213 184 -38.2129 185 -38.5101
186 -38.2986 187 -39.1893 188 -39.1156 189 -39.1622 190 -40.1412
191 -40.5771 192 -39.8901 193 -38.5824 194 -38.1869 195 -38.4962
196 -39.7482 197 -40.3115 198 -39.5202 199 -38.6909 200 -38.7039
201 -38.7211 202 -39.4017 203 -39.3185 204 -39.2821 205 -41.1340
206 -40.2378 207 -40.5916 208 -38.9462 209 -39.0069 210 -39.0032
211 -39.0686 212 -38.9925 213 -39.1031 214 -39.3599 215 -39.2550
216 -39.2512 217 -39.0510 218 -38.7861 219 -38.9905 220 -39.6986
221 -39.0941 222 -39.0020 223 -41.4118
E-fermi : -2.0603 XC(G=0): -3.8051 alpha+bet : -3.6076
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.6630 2.00000
2 -27.6111 2.00000
3 -27.6043 2.00000
4 -27.5609 2.00000
5 -27.5299 2.00000
6 -27.5201 2.00000
7 -27.5111 2.00000
8 -27.5074 2.00000
9 -27.4988 2.00000
10 -27.4848 2.00000
11 -27.4741 2.00000
12 -27.4424 2.00000
13 -27.4358 2.00000
14 -27.4297 2.00000
15 -27.4081 2.00000
16 -27.3929 2.00000
17 -27.3920 2.00000
18 -27.3650 2.00000
19 -27.3638 2.00000
20 -27.3577 2.00000
21 -27.3516 2.00000
22 -27.3509 2.00000
23 -27.3223 2.00000
24 -27.3189 2.00000
25 -27.3134 2.00000
26 -27.3073 2.00000
27 -27.3018 2.00000
28 -27.2988 2.00000
29 -27.2983 2.00000
30 -27.2906 2.00000
31 -27.2891 2.00000
32 -27.2713 2.00000
33 -27.2698 2.00000
34 -27.2632 2.00000
35 -27.2607 2.00000
36 -27.2464 2.00000
37 -27.2416 2.00000
38 -27.2384 2.00000
39 -27.2233 2.00000
40 -27.2150 2.00000
41 -27.2122 2.00000
42 -27.2089 2.00000
43 -27.1970 2.00000
44 -27.1899 2.00000
45 -27.1640 2.00000
46 -27.1611 2.00000
47 -27.1566 2.00000
48 -27.1467 2.00000
49 -27.1312 2.00000
50 -27.1298 2.00000
51 -27.0871 2.00000
52 -27.0807 2.00000
53 -27.0664 2.00000
54 -27.0422 2.00000
55 -27.0239 2.00000
56 -26.9505 2.00000
57 -26.9213 2.00000
58 -26.8502 2.00000
59 -26.8227 2.00000
60 -26.8048 2.00000
61 -26.6992 2.00000
62 -26.6418 2.00000
63 -26.6360 2.00000
64 -26.6276 2.00000
65 -26.6188 2.00000
66 -26.6126 2.00000
67 -26.5846 2.00000
68 -26.5770 2.00000
69 -26.5680 2.00000
70 -26.5638 2.00000
71 -26.5529 2.00000
72 -26.5390 2.00000
73 -26.5285 2.00000
74 -26.5276 2.00000
75 -26.5252 2.00000
76 -26.5176 2.00000
77 -26.5099 2.00000
78 -26.4979 2.00000
79 -26.4680 2.00000
80 -26.4671 2.00000
81 -26.4624 2.00000
82 -26.4412 2.00000
83 -26.4341 2.00000
84 -26.4185 2.00000
85 -26.4036 2.00000
86 -26.3920 2.00000
87 -26.3836 2.00000
88 -26.3648 2.00000
89 -26.3505 2.00000
90 -26.3500 2.00000
91 -26.3376 2.00000
92 -26.3166 2.00000
93 -26.2986 2.00000
94 -26.2948 2.00000
95 -26.2888 2.00000
96 -26.2850 2.00000
97 -26.2733 2.00000
98 -26.2663 2.00000
99 -26.2607 2.00000
100 -26.2529 2.00000
101 -26.2472 2.00000
102 -26.2411 2.00000
103 -26.2332 2.00000
104 -26.2282 2.00000
105 -26.2257 2.00000
106 -26.2231 2.00000
107 -26.2155 2.00000
108 -26.2126 2.00000
109 -26.2097 2.00000
110 -26.2050 2.00000
111 -26.1897 2.00000
112 -26.1874 2.00000
113 -26.1861 2.00000
114 -26.1755 2.00000
115 -26.1728 2.00000
116 -26.1711 2.00000
117 -26.1676 2.00000
118 -26.1650 2.00000
119 -26.1622 2.00000
120 -26.1607 2.00000
121 -26.1576 2.00000
122 -26.1564 2.00000
123 -26.1519 2.00000
124 -26.1471 2.00000
125 -26.1469 2.00000
126 -26.1371 2.00000
127 -26.1290 2.00000
128 -26.1265 2.00000
129 -26.1238 2.00000
130 -26.1172 2.00000
131 -26.1159 2.00000
132 -26.1131 2.00000
133 -26.1129 2.00000
134 -26.1077 2.00000
135 -26.1025 2.00000
136 -26.1013 2.00000
137 -26.0984 2.00000
138 -26.0983 2.00000
139 -26.0903 2.00000
140 -26.0842 2.00000
141 -26.0757 2.00000
142 -26.0707 2.00000
143 -26.0701 2.00000
144 -26.0693 2.00000
145 -26.0660 2.00000
146 -26.0580 2.00000
147 -26.0520 2.00000
148 -26.0498 2.00000
149 -26.0412 2.00000
150 -26.0356 2.00000
151 -26.0301 2.00000
152 -26.0296 2.00000
153 -26.0272 2.00000
154 -26.0267 2.00000
155 -26.0213 2.00000
156 -26.0124 2.00000
157 -26.0087 2.00000
158 -26.0061 2.00000
159 -26.0029 2.00000
160 -25.9935 2.00000
161 -25.9932 2.00000
162 -25.9902 2.00000
163 -25.9894 2.00000
164 -25.9874 2.00000
165 -25.9800 2.00000
166 -25.9771 2.00000
167 -25.9645 2.00000
168 -25.9587 2.00000
169 -25.9552 2.00000
170 -25.9501 2.00000
171 -25.9336 2.00000
172 -25.9328 2.00000
173 -25.9174 2.00000
174 -25.9158 2.00000
175 -25.9106 2.00000
176 -25.9051 2.00000
177 -25.9025 2.00000
178 -25.8841 2.00000
179 -25.8727 2.00000
180 -25.8455 2.00000
181 -23.2088 2.00000
182 -22.6264 2.00000
183 -22.4839 2.00000
184 -22.3729 2.00000
185 -22.3631 2.00000
186 -22.2430 2.00000
187 -22.0709 2.00000
188 -21.9810 2.00000
189 -21.9631 2.00000
190 -21.9326 2.00000
191 -21.8369 2.00000
192 -21.8195 2.00000
193 -21.7044 2.00000
194 -21.5051 2.00000
195 -21.4546 2.00000
196 -21.3982 2.00000
197 -21.3253 2.00000
198 -21.2727 2.00000
199 -21.2137 2.00000
200 -21.1898 2.00000
201 -21.1415 2.00000
202 -21.1007 2.00000
203 -21.0707 2.00000
204 -20.9574 2.00000
205 -20.8323 2.00000
206 -20.8032 2.00000
207 -20.7151 2.00000
208 -20.6494 2.00000
209 -20.5862 2.00000
210 -20.5530 2.00000
211 -20.3604 2.00000
212 -20.2328 2.00000
213 -20.1194 2.00000
214 -19.8371 2.00000
215 -19.7150 2.00000
216 -19.0601 2.00000
217 -18.8981 2.00000
218 -16.0143 2.00000
219 -15.9688 2.00000
220 -15.9187 2.00000
221 -15.6687 2.00000
222 -15.6341 2.00000
223 -15.1889 2.00000
224 -14.6016 2.00000
225 -14.4709 2.00000
226 -14.4290 2.00000
227 -14.3677 2.00000
228 -14.3428 2.00000
229 -14.1873 2.00000
230 -14.1320 2.00000
231 -14.0359 2.00000
232 -13.9630 2.00000
233 -13.8627 2.00000
234 -13.8603 2.00000
235 -13.7727 2.00000
236 -13.7194 2.00000
237 -13.6806 2.00000
238 -13.6037 2.00000
239 -13.5693 2.00000
240 -13.5182 2.00000
241 -13.5059 2.00000
242 -13.3421 2.00000
243 -13.1929 2.00000
244 -13.1325 2.00000
245 -13.0803 2.00000
246 -13.0456 2.00000
247 -12.8894 2.00000
248 -12.8690 2.00000
249 -12.8657 2.00000
250 -12.6607 2.00000
251 -12.6368 2.00000
252 -12.4871 2.00000
253 -12.3575 2.00000
254 -12.2553 2.00000
255 -12.0358 2.00000
256 -11.8815 2.00000
257 -11.8099 2.00000
258 -11.7942 2.00000
259 -11.7585 2.00000
260 -11.7155 2.00000
261 -11.6654 2.00000
262 -11.5869 2.00000
263 -11.4341 2.00000
264 -11.3638 2.00000
265 -11.2481 2.00000
266 -11.1928 2.00000
267 -11.1334 2.00000
268 -11.1067 2.00000
269 -11.0813 2.00000
270 -10.8714 2.00000
271 -10.8072 2.00000
272 -10.7335 2.00000
273 -10.4616 2.00000
274 -10.3082 2.00000
275 -10.2329 2.00000
276 -10.1879 2.00000
277 -10.1019 2.00000
278 -10.0226 2.00000
279 -10.0014 2.00000
280 -9.9713 2.00000
281 -9.8870 2.00000
282 -9.7983 2.00000
283 -9.7860 2.00000
284 -9.7752 2.00000
285 -9.7281 2.00000
286 -9.6717 2.00000
287 -9.6322 2.00000
288 -9.5817 2.00000
289 -9.5195 2.00000
290 -9.4965 2.00000
291 -9.4787 2.00000
292 -9.4625 2.00000
293 -9.4260 2.00000
294 -9.3846 2.00000
295 -9.3529 2.00000
296 -9.3072 2.00000
297 -9.2309 2.00000
298 -9.2122 2.00000
299 -9.2100 2.00000
300 -9.1269 2.00000
301 -9.0992 2.00000
302 -9.0287 2.00000
303 -8.9949 2.00000
304 -8.9655 2.00000
305 -8.9173 2.00000
306 -8.8852 2.00000
307 -8.8552 2.00000
308 -8.8204 2.00000
309 -8.8001 2.00000
310 -8.7661 2.00000
311 -8.7218 2.00000
312 -8.7041 2.00000
313 -8.6931 2.00000
314 -8.6065 2.00000
315 -8.5786 2.00000
316 -8.5683 2.00000
317 -8.5006 2.00000
318 -8.4111 2.00000
319 -8.3938 2.00000
320 -8.3413 2.00000
321 -8.3224 2.00000
322 -8.2754 2.00000
323 -8.2427 2.00000
324 -8.1964 2.00000
325 -8.1802 2.00000
326 -8.1395 2.00000
327 -8.0742 2.00000
328 -8.0338 2.00000
329 -8.0020 2.00000
330 -7.9783 2.00000
331 -7.9103 2.00000
332 -7.8885 2.00000
333 -7.8703 2.00000
334 -7.8629 2.00000
335 -7.8267 2.00000
336 -7.7936 2.00000
337 -7.7672 2.00000
338 -7.7401 2.00000
339 -7.7160 2.00000
340 -7.6901 2.00000
341 -7.6794 2.00000
342 -7.6663 2.00000
343 -7.6379 2.00000
344 -7.5934 2.00000
345 -7.5815 2.00000
346 -7.5630 2.00000
347 -7.5344 2.00000
348 -7.4978 2.00000
349 -7.4794 2.00000
350 -7.4596 2.00000
351 -7.4278 2.00000
352 -7.4107 2.00000
353 -7.3916 2.00000
354 -7.3578 2.00000
355 -7.3226 2.00000
356 -7.3013 2.00000
357 -7.2744 2.00000
358 -7.2492 2.00000
359 -7.2235 2.00000
360 -7.2100 2.00000
361 -7.1908 2.00000
362 -7.1478 2.00000
363 -7.1359 2.00000
364 -7.1166 2.00000
365 -7.0986 2.00000
366 -7.0808 2.00000
367 -7.0768 2.00000
368 -7.0453 2.00000
369 -7.0377 2.00000
370 -7.0085 2.00000
371 -6.9856 2.00000
372 -6.9615 2.00000
373 -6.9269 2.00000
374 -6.9104 2.00000
375 -6.8805 2.00000
376 -6.8516 2.00000
377 -6.8286 2.00000
378 -6.8052 2.00000
379 -6.7811 2.00000
380 -6.7732 2.00000
381 -6.7489 2.00000
382 -6.7097 2.00000
383 -6.6950 2.00000
384 -6.6656 2.00000
385 -6.6636 2.00000
386 -6.6181 2.00000
387 -6.5954 2.00000
388 -6.5603 2.00000
389 -6.5509 2.00000
390 -6.5355 2.00000
391 -6.5021 2.00000
392 -6.4976 2.00000
393 -6.4739 2.00000
394 -6.4414 2.00000
395 -6.4235 2.00000
396 -6.4125 2.00000
397 -6.3961 2.00000
398 -6.3549 2.00000
399 -6.3282 2.00000
400 -6.3194 2.00000
401 -6.2901 2.00000
402 -6.2641 2.00000
403 -6.2526 2.00000
404 -6.2368 2.00000
405 -6.2255 2.00000
406 -6.1864 2.00000
407 -6.1834 2.00000
408 -6.1456 2.00000
409 -6.1181 2.00000
410 -6.1058 2.00000
411 -6.0900 2.00000
412 -6.0651 2.00000
413 -6.0611 2.00000
414 -6.0436 2.00000
415 -6.0064 2.00000
416 -5.9817 2.00000
417 -5.9658 2.00000
418 -5.9599 2.00000
419 -5.9474 2.00000
420 -5.9352 2.00000
421 -5.8762 2.00000
422 -5.8576 2.00000
423 -5.8477 2.00000
424 -5.8358 2.00000
425 -5.8088 2.00000
426 -5.7675 2.00000
427 -5.7501 2.00000
428 -5.7264 2.00000
429 -5.7028 2.00000
430 -5.6862 2.00000
431 -5.6546 2.00000
432 -5.6473 2.00000
433 -5.5761 2.00000
434 -5.5679 2.00000
435 -5.5420 2.00000
436 -5.5204 2.00000
437 -5.4921 2.00000
438 -5.4395 2.00000
439 -5.4285 2.00000
440 -5.3927 2.00000
441 -5.3606 2.00000
442 -5.3350 2.00000
443 -5.3036 2.00000
444 -5.2780 2.00000
445 -5.2648 2.00000
446 -5.2507 2.00000
447 -5.2174 2.00000
448 -5.1856 2.00000
449 -5.1648 2.00000
450 -5.1448 2.00000
451 -5.1096 2.00000
452 -5.0843 2.00000
453 -5.0457 2.00000
454 -5.0236 2.00000
455 -4.9873 2.00000
456 -4.9557 2.00000
457 -4.9224 2.00000
458 -4.9194 2.00000
459 -4.8821 2.00000
460 -4.8606 2.00000
461 -4.8183 2.00000
462 -4.8061 2.00000
463 -4.7638 2.00000
464 -4.7548 2.00000
465 -4.7130 2.00000
466 -4.6923 2.00000
467 -4.6782 2.00000
468 -4.6721 2.00000
469 -4.6079 2.00000
470 -4.6011 2.00000
471 -4.5885 2.00000
472 -4.5597 2.00000
473 -4.5295 2.00000
474 -4.5239 2.00000
475 -4.4761 2.00000
476 -4.4694 2.00000
477 -4.4334 2.00000
478 -4.4166 2.00000
479 -4.3792 2.00000
480 -4.3328 2.00000
481 -4.3257 2.00000
482 -4.2944 2.00000
483 -4.2818 2.00000
484 -4.2599 2.00000
485 -4.2223 2.00000
486 -4.2135 2.00000
487 -4.1952 2.00000
488 -4.1688 2.00000
489 -4.1519 2.00000
490 -4.1301 2.00000
491 -4.1095 2.00000
492 -4.0944 2.00000
493 -4.0572 2.00000
494 -4.0446 2.00000
495 -4.0109 2.00000
496 -3.9804 2.00000
497 -3.9360 2.00000
498 -3.8944 2.00000
499 -3.8830 2.00000
500 -3.8714 2.00000
501 -3.8486 2.00000
502 -3.8148 2.00000
503 -3.7583 2.00000
504 -3.6993 2.00000
505 -3.6803 2.00000
506 -3.6508 2.00000
507 -3.6226 2.00000
508 -3.5740 2.00000
509 -3.5629 2.00000
510 -3.4942 2.00000
511 -3.4799 2.00000
512 -3.4473 2.00000
513 -3.3452 2.00000
514 -3.2392 2.00000
515 -3.1410 2.00000
516 -3.0228 2.00000
517 -2.9334 2.00000
518 -2.9079 2.00000
519 -2.9005 2.00000
520 -2.8578 2.00000
521 -2.8316 2.00000
522 -2.8144 2.00000
523 -2.6868 2.00009
524 -2.6670 2.00015
525 -2.6265 2.00047
526 -2.5705 2.00184
527 -2.4987 2.00819
528 -2.4423 2.02117
529 -2.4121 2.03213
530 -2.3875 2.04282
531 -2.3681 2.05175
532 -2.3397 2.06378
533 -2.3035 2.07089
534 -2.2856 2.06752
535 -2.2629 2.05287
536 -2.2417 2.02516
537 -2.2124 1.95845
538 -2.1699 1.79038
539 -2.1246 1.51403
540 -2.0607 1.00291
541 -2.0424 0.84900
542 -2.0067 0.56429
543 -1.9309 0.12002
544 -1.8822 -0.01953
545 -1.7834 -0.06463
546 -1.6123 -0.00683
547 -1.5130 -0.00076
548 -1.3585 -0.00001
549 -1.2715 -0.00000
550 -1.2079 -0.00000
551 -1.1677 -0.00000
552 -0.9385 -0.00000
553 -0.8152 -0.00000
554 -0.7670 -0.00000
555 -0.6488 -0.00000
556 -0.5805 -0.00000
557 -0.5475 -0.00000
558 -0.4353 -0.00000
559 -0.4209 -0.00000
560 -0.3485 -0.00000
561 -0.3409 -0.00000
562 -0.2799 -0.00000
563 -0.1928 -0.00000
564 -0.1702 -0.00000
565 -0.1167 -0.00000
566 -0.0819 -0.00000
567 -0.0448 -0.00000
568 0.0187 -0.00000
569 0.0968 -0.00000
570 0.1418 -0.00000
571 0.1645 -0.00000
572 0.1804 -0.00000
573 0.2404 -0.00000
574 0.2839 -0.00000
575 0.3845 -0.00000
576 0.3976 -0.00000
577 0.4603 -0.00000
578 0.4873 -0.00000
579 0.5471 -0.00000
580 0.6504 -0.00000
581 0.6722 -0.00000
582 0.7388 -0.00000
583 0.8265 -0.00000
584 0.9135 -0.00000
585 0.9226 -0.00000
586 0.9592 -0.00000
587 1.0482 -0.00000
588 1.0940 -0.00000
589 1.1560 -0.00000
590 1.1904 -0.00000
591 1.2243 -0.00000
592 1.2836 -0.00000
593 1.3117 -0.00000
594 1.3897 -0.00000
595 1.4584 -0.00000
596 1.4907 -0.00000
597 1.5392 -0.00000
598 1.5601 -0.00000
599 1.5851 -0.00000
600 1.6550 -0.00000
601 1.6896 -0.00000
602 1.7441 -0.00000
603 1.8058 -0.00000
604 1.8485 -0.00000
605 1.8703 -0.00000
606 1.9075 -0.00000
607 1.9604 -0.00000
608 2.0256 -0.00000
609 2.0700 -0.00000
610 2.1055 -0.00000
611 2.1292 -0.00000
612 2.1650 -0.00000
613 2.1795 -0.00000
614 2.2267 -0.00000
615 2.2487 -0.00000
616 2.2629 -0.00000
617 2.3055 -0.00000
618 2.3123 -0.00000
619 2.3648 -0.00000
620 2.3795 -0.00000
621 2.4019 -0.00000
622 2.4129 -0.00000
623 2.4449 -0.00000
624 2.4619 -0.00000
625 2.4980 -0.00000
626 2.5160 -0.00000
627 2.5577 -0.00000
628 2.5645 -0.00000
629 2.5804 -0.00000
630 2.5948 -0.00000
631 2.6415 -0.00000
632 2.6625 -0.00000
633 2.6829 -0.00000
634 2.7003 -0.00000
635 2.7442 -0.00000
636 2.7636 -0.00000
637 2.7789 -0.00000
638 2.7852 -0.00000
639 2.8376 -0.00000
640 2.8463 -0.00000
641 2.8606 -0.00000
642 2.8847 -0.00000
643 2.8883 -0.00000
644 2.9127 -0.00000
645 2.9228 -0.00000
646 2.9398 -0.00000
647 2.9501 -0.00000
648 2.9830 -0.00000
649 2.9874 -0.00000
650 3.0269 -0.00000
651 3.0288 -0.00000
652 3.0747 -0.00000
k-point 2 : 0.5000 -0.0000 0.0000
band No. band energies occupation
1 -27.6630 2.00000
2 -27.6111 2.00000
3 -27.6043 2.00000
4 -27.5609 2.00000
5 -27.5299 2.00000
6 -27.5201 2.00000
7 -27.5111 2.00000
8 -27.5074 2.00000
9 -27.4988 2.00000
10 -27.4848 2.00000
11 -27.4741 2.00000
12 -27.4424 2.00000
13 -27.4358 2.00000
14 -27.4297 2.00000
15 -27.4081 2.00000
16 -27.3929 2.00000
17 -27.3920 2.00000
18 -27.3650 2.00000
19 -27.3638 2.00000
20 -27.3577 2.00000
21 -27.3516 2.00000
22 -27.3509 2.00000
23 -27.3223 2.00000
24 -27.3189 2.00000
25 -27.3134 2.00000
26 -27.3073 2.00000
27 -27.3018 2.00000
28 -27.2988 2.00000
29 -27.2983 2.00000
30 -27.2906 2.00000
31 -27.2891 2.00000
32 -27.2713 2.00000
33 -27.2698 2.00000
34 -27.2632 2.00000
35 -27.2607 2.00000
36 -27.2464 2.00000
37 -27.2416 2.00000
38 -27.2384 2.00000
39 -27.2233 2.00000
40 -27.2150 2.00000
41 -27.2122 2.00000
42 -27.2089 2.00000
43 -27.1970 2.00000
44 -27.1899 2.00000
45 -27.1640 2.00000
46 -27.1611 2.00000
47 -27.1566 2.00000
48 -27.1467 2.00000
49 -27.1312 2.00000
50 -27.1298 2.00000
51 -27.0871 2.00000
52 -27.0807 2.00000
53 -27.0664 2.00000
54 -27.0422 2.00000
55 -27.0239 2.00000
56 -26.9505 2.00000
57 -26.9213 2.00000
58 -26.8502 2.00000
59 -26.8227 2.00000
60 -26.8048 2.00000
61 -26.6992 2.00000
62 -26.6418 2.00000
63 -26.6360 2.00000
64 -26.6276 2.00000
65 -26.6188 2.00000
66 -26.6126 2.00000
67 -26.5845 2.00000
68 -26.5770 2.00000
69 -26.5680 2.00000
70 -26.5638 2.00000
71 -26.5529 2.00000
72 -26.5390 2.00000
73 -26.5285 2.00000
74 -26.5276 2.00000
75 -26.5252 2.00000
76 -26.5176 2.00000
77 -26.5099 2.00000
78 -26.4979 2.00000
79 -26.4680 2.00000
80 -26.4671 2.00000
81 -26.4624 2.00000
82 -26.4412 2.00000
83 -26.4341 2.00000
84 -26.4185 2.00000
85 -26.4036 2.00000
86 -26.3920 2.00000
87 -26.3836 2.00000
88 -26.3648 2.00000
89 -26.3505 2.00000
90 -26.3500 2.00000
91 -26.3375 2.00000
92 -26.3166 2.00000
93 -26.2986 2.00000
94 -26.2948 2.00000
95 -26.2888 2.00000
96 -26.2850 2.00000
97 -26.2733 2.00000
98 -26.2663 2.00000
99 -26.2607 2.00000
100 -26.2529 2.00000
101 -26.2472 2.00000
102 -26.2411 2.00000
103 -26.2332 2.00000
104 -26.2282 2.00000
105 -26.2257 2.00000
106 -26.2231 2.00000
107 -26.2155 2.00000
108 -26.2126 2.00000
109 -26.2097 2.00000
110 -26.2050 2.00000
111 -26.1897 2.00000
112 -26.1874 2.00000
113 -26.1861 2.00000
114 -26.1755 2.00000
115 -26.1728 2.00000
116 -26.1711 2.00000
117 -26.1676 2.00000
118 -26.1650 2.00000
119 -26.1622 2.00000
120 -26.1607 2.00000
121 -26.1576 2.00000
122 -26.1564 2.00000
123 -26.1519 2.00000
124 -26.1471 2.00000
125 -26.1469 2.00000
126 -26.1371 2.00000
127 -26.1290 2.00000
128 -26.1265 2.00000
129 -26.1238 2.00000
130 -26.1172 2.00000
131 -26.1159 2.00000
132 -26.1131 2.00000
133 -26.1129 2.00000
134 -26.1077 2.00000
135 -26.1025 2.00000
136 -26.1013 2.00000
137 -26.0984 2.00000
138 -26.0983 2.00000
139 -26.0903 2.00000
140 -26.0842 2.00000
141 -26.0757 2.00000
142 -26.0707 2.00000
143 -26.0701 2.00000
144 -26.0692 2.00000
145 -26.0660 2.00000
146 -26.0580 2.00000
147 -26.0520 2.00000
148 -26.0498 2.00000
149 -26.0412 2.00000
150 -26.0356 2.00000
151 -26.0301 2.00000
152 -26.0296 2.00000
153 -26.0272 2.00000
154 -26.0267 2.00000
155 -26.0213 2.00000
156 -26.0124 2.00000
157 -26.0087 2.00000
158 -26.0061 2.00000
159 -26.0029 2.00000
160 -25.9935 2.00000
161 -25.9932 2.00000
162 -25.9902 2.00000
163 -25.9894 2.00000
164 -25.9875 2.00000
165 -25.9800 2.00000
166 -25.9771 2.00000
167 -25.9645 2.00000
168 -25.9587 2.00000
169 -25.9552 2.00000
170 -25.9501 2.00000
171 -25.9336 2.00000
172 -25.9329 2.00000
173 -25.9174 2.00000
174 -25.9158 2.00000
175 -25.9106 2.00000
176 -25.9052 2.00000
177 -25.9025 2.00000
178 -25.8841 2.00000
179 -25.8727 2.00000
180 -25.8455 2.00000
181 -23.2084 2.00000
182 -22.6273 2.00000
183 -22.4823 2.00000
184 -22.3828 2.00000
185 -22.3598 2.00000
186 -22.2327 2.00000
187 -22.0959 2.00000
188 -21.9871 2.00000
189 -21.9519 2.00000
190 -21.8795 2.00000
191 -21.8551 2.00000
192 -21.8252 2.00000
193 -21.7203 2.00000
194 -21.5203 2.00000
195 -21.4342 2.00000
196 -21.3954 2.00000
197 -21.3341 2.00000
198 -21.2658 2.00000
199 -21.2150 2.00000
200 -21.1946 2.00000
201 -21.1275 2.00000
202 -21.1048 2.00000
203 -21.0744 2.00000
204 -20.9604 2.00000
205 -20.8513 2.00000
206 -20.8096 2.00000
207 -20.6711 2.00000
208 -20.6581 2.00000
209 -20.5999 2.00000
210 -20.5491 2.00000
211 -20.3598 2.00000
212 -20.2399 2.00000
213 -20.1147 2.00000
214 -19.8371 2.00000
215 -19.7150 2.00000
216 -19.0601 2.00000
217 -18.8981 2.00000
218 -16.0143 2.00000
219 -15.9682 2.00000
220 -15.9176 2.00000
221 -15.6725 2.00000
222 -15.6327 2.00000
223 -15.1885 2.00000
224 -14.6016 2.00000
225 -14.5122 2.00000
226 -14.4048 2.00000
227 -14.3760 2.00000
228 -14.2963 2.00000
229 -14.1799 2.00000
230 -14.1250 2.00000
231 -14.0645 2.00000
232 -14.0096 2.00000
233 -13.8040 2.00000
234 -13.8013 2.00000
235 -13.7347 2.00000
236 -13.7234 2.00000
237 -13.6703 2.00000
238 -13.6339 2.00000
239 -13.6057 2.00000
240 -13.4999 2.00000
241 -13.4322 2.00000
242 -13.3969 2.00000
243 -13.3309 2.00000
244 -13.2400 2.00000
245 -13.1535 2.00000
246 -13.1310 2.00000
247 -12.9351 2.00000
248 -12.8717 2.00000
249 -12.8205 2.00000
250 -12.6234 2.00000
251 -12.3975 2.00000
252 -12.2870 2.00000
253 -12.1636 2.00000
254 -12.1028 2.00000
255 -12.0425 2.00000
256 -11.9693 2.00000
257 -11.9037 2.00000
258 -11.8821 2.00000
259 -11.7665 2.00000
260 -11.7318 2.00000
261 -11.6700 2.00000
262 -11.5673 2.00000
263 -11.5637 2.00000
264 -11.3862 2.00000
265 -11.3354 2.00000
266 -11.2428 2.00000
267 -11.0910 2.00000
268 -11.0576 2.00000
269 -10.9995 2.00000
270 -10.9424 2.00000
271 -10.8337 2.00000
272 -10.7601 2.00000
273 -10.7019 2.00000
274 -10.4558 2.00000
275 -10.2726 2.00000
276 -10.2214 2.00000
277 -10.1749 2.00000
278 -9.9819 2.00000
279 -9.9502 2.00000
280 -9.9169 2.00000
281 -9.9116 2.00000
282 -9.8666 2.00000
283 -9.7849 2.00000
284 -9.7465 2.00000
285 -9.6803 2.00000
286 -9.6533 2.00000
287 -9.5994 2.00000
288 -9.5664 2.00000
289 -9.5461 2.00000
290 -9.5306 2.00000
291 -9.4479 2.00000
292 -9.4195 2.00000
293 -9.3792 2.00000
294 -9.2987 2.00000
295 -9.2505 2.00000
296 -9.2281 2.00000
297 -9.2108 2.00000
298 -9.2100 2.00000
299 -9.1602 2.00000
300 -9.1191 2.00000
301 -9.0643 2.00000
302 -9.0179 2.00000
303 -8.9673 2.00000
304 -8.9267 2.00000
305 -8.8793 2.00000
306 -8.8534 2.00000
307 -8.8113 2.00000
308 -8.7791 2.00000
309 -8.7577 2.00000
310 -8.7219 2.00000
311 -8.7110 2.00000
312 -8.6786 2.00000
313 -8.6266 2.00000
314 -8.5769 2.00000
315 -8.5476 2.00000
316 -8.5134 2.00000
317 -8.4863 2.00000
318 -8.4117 2.00000
319 -8.3788 2.00000
320 -8.3585 2.00000
321 -8.3382 2.00000
322 -8.2637 2.00000
323 -8.2228 2.00000
324 -8.2042 2.00000
325 -8.1631 2.00000
326 -8.1036 2.00000
327 -8.0838 2.00000
328 -8.0423 2.00000
329 -8.0159 2.00000
330 -8.0110 2.00000
331 -7.9561 2.00000
332 -7.9469 2.00000
333 -7.9156 2.00000
334 -7.9024 2.00000
335 -7.8699 2.00000
336 -7.8469 2.00000
337 -7.8009 2.00000
338 -7.7716 2.00000
339 -7.7370 2.00000
340 -7.7171 2.00000
341 -7.7106 2.00000
342 -7.6771 2.00000
343 -7.6489 2.00000
344 -7.6184 2.00000
345 -7.5862 2.00000
346 -7.5811 2.00000
347 -7.5377 2.00000
348 -7.5076 2.00000
349 -7.4967 2.00000
350 -7.4742 2.00000
351 -7.4529 2.00000
352 -7.4474 2.00000
353 -7.4158 2.00000
354 -7.4039 2.00000
355 -7.3778 2.00000
356 -7.3574 2.00000
357 -7.3200 2.00000
358 -7.2803 2.00000
359 -7.2415 2.00000
360 -7.2195 2.00000
361 -7.2100 2.00000
362 -7.1986 2.00000
363 -7.1477 2.00000
364 -7.1357 2.00000
365 -7.1232 2.00000
366 -7.0974 2.00000
367 -7.0776 2.00000
368 -7.0420 2.00000
369 -7.0039 2.00000
370 -6.9887 2.00000
371 -6.9787 2.00000
372 -6.9625 2.00000
373 -6.9258 2.00000
374 -6.8966 2.00000
375 -6.8819 2.00000
376 -6.8627 2.00000
377 -6.8246 2.00000
378 -6.8107 2.00000
379 -6.7600 2.00000
380 -6.7417 2.00000
381 -6.6928 2.00000
382 -6.6813 2.00000
383 -6.6655 2.00000
384 -6.6579 2.00000
385 -6.6480 2.00000
386 -6.6043 2.00000
387 -6.5905 2.00000
388 -6.5535 2.00000
389 -6.5390 2.00000
390 -6.5187 2.00000
391 -6.4924 2.00000
392 -6.4748 2.00000
393 -6.4595 2.00000
394 -6.4488 2.00000
395 -6.4169 2.00000
396 -6.3862 2.00000
397 -6.3781 2.00000
398 -6.3597 2.00000
399 -6.3531 2.00000
400 -6.3494 2.00000
401 -6.3045 2.00000
402 -6.2908 2.00000
403 -6.2826 2.00000
404 -6.2475 2.00000
405 -6.2331 2.00000
406 -6.2077 2.00000
407 -6.2001 2.00000
408 -6.1283 2.00000
409 -6.1119 2.00000
410 -6.1037 2.00000
411 -6.0803 2.00000
412 -6.0560 2.00000
413 -6.0480 2.00000
414 -6.0339 2.00000
415 -6.0191 2.00000
416 -5.9759 2.00000
417 -5.9606 2.00000
418 -5.9217 2.00000
419 -5.9115 2.00000
420 -5.8793 2.00000
421 -5.8755 2.00000
422 -5.8615 2.00000
423 -5.8451 2.00000
424 -5.8320 2.00000
425 -5.7953 2.00000
426 -5.7840 2.00000
427 -5.7585 2.00000
428 -5.7392 2.00000
429 -5.7101 2.00000
430 -5.6992 2.00000
431 -5.6666 2.00000
432 -5.6227 2.00000
433 -5.5989 2.00000
434 -5.5700 2.00000
435 -5.5042 2.00000
436 -5.4867 2.00000
437 -5.4679 2.00000
438 -5.4306 2.00000
439 -5.4170 2.00000
440 -5.3877 2.00000
441 -5.3411 2.00000
442 -5.3256 2.00000
443 -5.2849 2.00000
444 -5.2355 2.00000
445 -5.2231 2.00000
446 -5.2144 2.00000
447 -5.1937 2.00000
448 -5.1710 2.00000
449 -5.1503 2.00000
450 -5.1220 2.00000
451 -5.1011 2.00000
452 -5.0790 2.00000
453 -5.0516 2.00000
454 -5.0138 2.00000
455 -4.9979 2.00000
456 -4.9733 2.00000
457 -4.9519 2.00000
458 -4.9439 2.00000
459 -4.9183 2.00000
460 -4.9134 2.00000
461 -4.8835 2.00000
462 -4.8652 2.00000
463 -4.8303 2.00000
464 -4.8028 2.00000
465 -4.7675 2.00000
466 -4.7591 2.00000
467 -4.7237 2.00000
468 -4.7176 2.00000
469 -4.6850 2.00000
470 -4.6660 2.00000
471 -4.6235 2.00000
472 -4.6094 2.00000
473 -4.5882 2.00000
474 -4.5635 2.00000
475 -4.5506 2.00000
476 -4.5261 2.00000
477 -4.4876 2.00000
478 -4.4276 2.00000
479 -4.4083 2.00000
480 -4.3953 2.00000
481 -4.3836 2.00000
482 -4.3282 2.00000
483 -4.3118 2.00000
484 -4.2486 2.00000
485 -4.2273 2.00000
486 -4.1998 2.00000
487 -4.1712 2.00000
488 -4.1539 2.00000
489 -4.1222 2.00000
490 -4.1059 2.00000
491 -4.0775 2.00000
492 -4.0508 2.00000
493 -4.0301 2.00000
494 -3.9860 2.00000
495 -3.9500 2.00000
496 -3.9156 2.00000
497 -3.8941 2.00000
498 -3.8625 2.00000
499 -3.8511 2.00000
500 -3.7887 2.00000
501 -3.7455 2.00000
502 -3.7427 2.00000
503 -3.7046 2.00000
504 -3.6516 2.00000
505 -3.6490 2.00000
506 -3.5806 2.00000
507 -3.5450 2.00000
508 -3.5068 2.00000
509 -3.4706 2.00000
510 -3.4208 2.00000
511 -3.3650 2.00000
512 -3.3495 2.00000
513 -3.2873 2.00000
514 -3.2602 2.00000
515 -3.1756 2.00000
516 -3.1432 2.00000
517 -2.9765 2.00000
518 -2.9261 2.00000
519 -2.9089 2.00000
520 -2.8670 2.00000
521 -2.8491 2.00000
522 -2.8026 2.00000
523 -2.7539 2.00001
524 -2.6277 2.00045
525 -2.5993 2.00093
526 -2.5349 2.00401
527 -2.5096 2.00666
528 -2.4748 2.01256
529 -2.4213 2.02849
530 -2.4197 2.02909
531 -2.3744 2.04888
532 -2.3621 2.05449
533 -2.3213 2.06915
534 -2.2937 2.06980
535 -2.2661 2.05573
536 -2.2417 2.02510
537 -2.2086 1.94691
538 -2.1667 1.77410
539 -2.1477 1.66701
540 -2.0846 1.20398
541 -2.0488 0.90283
542 -1.9230 0.08982
543 -1.8962 0.00975
544 -1.8574 -0.05310
545 -1.7534 -0.05219
546 -1.6851 -0.02337
547 -1.6644 -0.01708
548 -1.4578 -0.00017
549 -1.3590 -0.00001
550 -1.2125 -0.00000
551 -0.9976 -0.00000
552 -0.9531 -0.00000
553 -0.8046 -0.00000
554 -0.7929 -0.00000
555 -0.6377 -0.00000
556 -0.5943 -0.00000
557 -0.4846 -0.00000
558 -0.4554 -0.00000
559 -0.4051 -0.00000
560 -0.3580 -0.00000
561 -0.2458 -0.00000
562 -0.2030 -0.00000
563 -0.1492 -0.00000
564 -0.1084 -0.00000
565 -0.0709 -0.00000
566 -0.0621 -0.00000
567 0.0094 -0.00000
568 0.0456 -0.00000
569 0.0833 -0.00000
570 0.1343 -0.00000
571 0.1793 -0.00000
572 0.2029 -0.00000
573 0.2473 -0.00000
574 0.3297 -0.00000
575 0.3480 -0.00000
576 0.4419 -0.00000
577 0.4565 -0.00000
578 0.4983 -0.00000
579 0.5535 -0.00000
580 0.6225 -0.00000
581 0.6934 -0.00000
582 0.8004 -0.00000
583 0.8537 -0.00000
584 0.9054 -0.00000
585 0.9421 -0.00000
586 0.9679 -0.00000
587 1.0253 -0.00000
588 1.1003 -0.00000
589 1.1073 -0.00000
590 1.1736 -0.00000
591 1.2098 -0.00000
592 1.2484 -0.00000
593 1.2838 -0.00000
594 1.3536 -0.00000
595 1.4120 -0.00000
596 1.4778 -0.00000
597 1.5181 -0.00000
598 1.5775 -0.00000
599 1.6352 -0.00000
600 1.6710 -0.00000
601 1.7229 -0.00000
602 1.7642 -0.00000
603 1.7827 -0.00000
604 1.8378 -0.00000
605 1.8599 -0.00000
606 1.8992 -0.00000
607 1.9234 -0.00000
608 1.9301 -0.00000
609 1.9419 -0.00000
610 2.0245 -0.00000
611 2.0424 -0.00000
612 2.0592 -0.00000
613 2.0890 -0.00000
614 2.1040 -0.00000
615 2.1165 -0.00000
616 2.1519 -0.00000
617 2.2083 -0.00000
618 2.2219 -0.00000
619 2.2836 -0.00000
620 2.3004 -0.00000
621 2.3365 -0.00000
622 2.3731 -0.00000
623 2.4087 -0.00000
624 2.4454 -0.00000
625 2.4527 -0.00000
626 2.4606 -0.00000
627 2.4915 -0.00000
628 2.5264 -0.00000
629 2.5314 -0.00000
630 2.5573 -0.00000
631 2.5731 -0.00000
632 2.6101 -0.00000
633 2.6265 -0.00000
634 2.6370 -0.00000
635 2.6451 -0.00000
636 2.6585 -0.00000
637 2.6750 -0.00000
638 2.7496 -0.00000
639 2.7642 -0.00000
640 2.7691 -0.00000
641 2.7869 -0.00000
642 2.8311 -0.00000
643 2.8423 -0.00000
644 2.8628 -0.00000
645 2.8707 -0.00000
646 2.9052 -0.00000
647 2.9369 -0.00000
648 2.9684 -0.00000
649 2.9771 -0.00000
650 3.0056 -0.00000
651 3.0151 -0.00000
652 3.0505 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.478 27.182 0.001 0.016 0.002 0.001 0.031 0.004
27.182 37.938 0.001 0.023 0.003 0.001 0.044 0.006
0.001 0.001 4.327 0.000 -0.001 8.072 0.000 -0.002
0.016 0.023 0.000 4.325 -0.001 0.000 8.068 -0.001
0.002 0.003 -0.001 -0.001 4.323 -0.002 -0.001 8.064
0.001 0.001 8.072 0.000 -0.002 15.068 0.000 -0.004
0.031 0.044 0.000 8.068 -0.001 0.000 15.060 -0.002
0.004 0.006 -0.002 -0.001 8.064 -0.004 -0.002 15.052
total augmentation occupancy for first ion, spin component: 1
7.042 -3.283 -0.182 2.103 -0.095 0.064 -0.803 0.033
-3.283 1.849 0.132 -1.611 0.046 -0.039 0.541 -0.013
-0.182 0.132 2.504 -0.033 -0.602 -0.676 0.006 0.298
2.103 -1.611 -0.033 4.202 -0.171 0.005 -1.229 0.070
-0.095 0.046 -0.602 -0.171 3.506 0.301 0.072 -0.927
0.064 -0.039 -0.676 0.005 0.301 0.202 -0.002 -0.116
-0.803 0.541 0.006 -1.229 0.072 -0.002 0.385 -0.028
0.033 -0.013 0.298 0.070 -0.927 -0.116 -0.028 0.272
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 757.60519 757.60519 757.60519
Ewald 544929.34348544407.80347************ 1391.03978 -54.93314 641.72317
Hartree570062.91849570709.60006************ 988.89754 -133.64421 672.53338
E(xc) -5240.52269 -5246.16790 -5249.73663 1.15637 0.67519 -0.26601
Local ************************************ -2428.19536 210.88497 -1329.87785
n-local 1382.23279 1268.01764 1360.67930 42.22727 0.66380 4.05930
augment 4579.45813 4579.50241 4579.12793 -0.86943 0.32553 0.46516
Kinetic 10935.40181 10825.27801 11023.01662 32.62800 -27.39523 5.48745
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 61.6013877 12.1422580 10.5888339 26.8841632 -3.4230844 -5.8753889
in kB 12.5749734 2.4786547 2.1615472 5.4879874 -0.6987699 -1.1993700
external PRESSURE = 5.7383918 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.152E+03 -.458E+02 0.775E+02 -.153E+03 0.458E+02 -.827E+02 0.582E+00 -.282E+00 0.567E+01 -.147E-02 -.174E-03 -.144E-01
-.108E+02 -.493E+02 0.131E+03 0.925E+01 0.461E+02 -.132E+03 0.118E+01 0.427E+01 0.365E+00 -.664E-04 -.346E-03 -.154E-01
0.557E+01 -.288E+02 0.546E+03 -.561E+01 0.288E+02 -.547E+03 -.453E-01 -.444E-01 0.205E+01 -.944E-04 0.984E-03 -.286E-02
0.835E+02 -.132E+03 0.325E+03 -.842E+02 0.131E+03 -.324E+03 0.101E+01 -.246E+00 -.119E+01 -.529E-03 -.146E-02 -.858E-02
-.119E+03 -.400E+02 0.628E+03 0.119E+03 0.403E+02 -.629E+03 0.422E+00 -.107E-01 0.117E+01 0.448E-03 0.194E-02 -.210E-02
0.139E+03 0.856E+01 0.610E+03 -.139E+03 -.857E+01 -.611E+03 -.198E+00 -.221E+00 0.168E+01 -.494E-03 0.212E-02 -.324E-02
0.630E+02 -.996E+01 0.415E+03 -.645E+02 0.935E+01 -.416E+03 0.156E+01 0.537E+00 0.641E+00 -.857E-03 0.202E-02 -.978E-02
0.604E+01 -.173E+02 0.849E+03 -.615E+01 0.168E+02 -.852E+03 0.125E+00 0.262E+00 0.273E+01 -.184E-03 0.181E-02 0.571E-02
0.770E+01 -.106E+03 0.625E+03 -.795E+01 0.107E+03 -.626E+03 0.103E+00 -.599E+00 0.156E+01 -.913E-03 0.768E-03 -.289E-02
-.311E+02 -.399E+02 0.439E+03 0.289E+02 0.392E+02 -.440E+03 0.200E+01 -.527E-01 -.106E+00 -.997E-03 0.852E-03 -.866E-02
0.156E+03 0.418E+02 0.122E+03 -.153E+03 -.421E+02 -.124E+03 -.470E+01 -.185E+00 0.331E+01 0.456E-03 -.110E-02 -.144E-01
0.158E+02 -.235E+02 0.640E+03 -.156E+02 0.237E+02 -.641E+03 -.840E-01 -.231E+00 0.131E+01 0.189E-03 -.202E-02 -.244E-02
0.182E+03 0.497E+02 0.705E+03 -.182E+03 -.498E+02 -.707E+03 -.306E+00 -.141E+00 0.123E+01 -.742E-03 -.157E-02 -.272E-02
0.101E+03 0.603E+01 0.862E+03 -.100E+03 -.629E+01 -.865E+03 -.279E+00 0.198E+00 0.273E+01 -.138E-03 -.159E-02 0.550E-02
-.204E+03 0.444E+02 0.655E+03 0.204E+03 -.450E+02 -.656E+03 0.186E+00 0.261E+00 0.120E+01 0.394E-03 -.244E-02 -.264E-02
0.574E+02 -.814E+02 0.992E+03 -.575E+02 0.812E+02 -.995E+03 -.618E-01 0.265E+00 0.244E+01 -.370E-04 -.725E-03 0.546E-02
-.114E+03 0.694E+02 0.622E+03 0.114E+03 -.701E+02 -.623E+03 -.230E-01 0.131E+00 0.132E+01 0.492E-03 0.779E-03 -.275E-02
0.748E+02 -.532E+02 0.371E+03 -.756E+02 0.536E+02 -.371E+03 0.559E+00 0.180E+00 0.861E-01 -.513E-03 0.148E-02 -.939E-02
-.111E+02 0.538E+02 0.322E+03 0.112E+02 -.535E+02 -.323E+03 0.105E+00 -.101E+01 0.577E+00 0.778E-03 0.155E-02 -.901E-02
-.571E+02 0.781E+02 0.662E+03 0.570E+02 -.783E+02 -.664E+03 0.112E+00 0.118E+00 0.152E+01 0.543E-03 -.105E-02 -.306E-02
-.729E+02 0.103E+03 0.373E+03 0.725E+02 -.104E+03 -.373E+03 0.661E+00 0.643E+00 0.568E+00 0.916E-03 -.512E-03 -.904E-02
-.160E+03 0.222E+02 0.935E+03 0.160E+03 -.219E+02 -.939E+03 -.119E+00 -.268E+00 0.299E+01 0.317E-03 -.100E-02 0.487E-02
-.654E+02 -.320E+02 0.845E+03 0.654E+02 0.319E+02 -.848E+03 -.137E+00 0.165E+00 0.261E+01 0.211E-03 -.192E-02 0.591E-02
-.125E+03 -.346E+02 0.372E+03 0.127E+03 0.359E+02 -.372E+03 -.121E+01 -.792E+00 -.283E+00 0.615E-03 -.522E-03 -.888E-02
-.903E+02 -.647E+01 0.450E+03 0.903E+02 0.669E+01 -.449E+03 -.457E+00 0.258E+00 -.138E+01 0.255E-03 0.196E-02 -.918E-02
0.304E+02 0.498E+02 0.311E+03 -.295E+02 -.492E+02 -.311E+03 -.535E+00 -.515E+00 0.739E-01 0.656E-03 -.431E-03 -.831E-02
0.102E+03 0.115E+03 0.902E+03 -.102E+03 -.114E+03 -.905E+03 -.408E-01 -.439E+00 0.259E+01 0.343E-03 -.110E-02 0.565E-02
-.848E+02 0.207E+02 0.444E+03 0.855E+02 -.207E+02 -.445E+03 -.142E+00 0.129E+00 -.256E+00 0.108E-02 -.156E-02 -.872E-02
0.201E+03 -.648E+03 0.224E+04 -.201E+03 0.650E+03 -.225E+04 0.387E+00 -.109E+01 0.279E+01 0.947E-04 0.116E-02 -.125E-01
0.580E+03 -.101E+03 0.121E+03 -.582E+03 0.103E+03 -.132E+03 0.225E+01 -.259E+01 0.124E+02 -.188E-02 0.623E-02 -.537E-01
0.354E+03 -.214E+03 0.312E+04 -.355E+03 0.214E+03 -.314E+04 0.546E+00 -.538E-01 0.159E+02 -.203E-02 0.289E-02 0.134E-01
-.144E+03 -.220E+03 0.245E+03 0.141E+03 0.230E+03 -.245E+03 0.334E+01 -.115E+02 0.516E+00 -.327E-02 0.817E-02 -.501E-01
-.228E+01 -.363E+02 0.340E+03 0.154E+01 0.335E+02 -.355E+03 0.519E+00 0.413E+01 0.157E+02 -.374E-02 0.278E-02 -.501E-01
0.245E+01 0.162E+03 0.128E+03 0.282E+00 -.174E+03 -.119E+03 -.395E+01 0.123E+02 -.101E+02 0.104E-03 0.113E-02 -.443E-01
0.487E+03 0.101E+03 0.228E+04 -.488E+03 -.101E+03 -.228E+04 0.541E+00 0.261E+00 0.313E+01 -.293E-03 -.314E-03 -.891E-02
0.581E+01 -.393E+01 -.520E+02 -.470E+01 0.266E+01 0.409E+02 -.145E+01 0.144E+01 0.132E+02 -.500E-02 -.196E-02 -.484E-01
-.109E+03 -.811E+02 0.328E+04 0.108E+03 0.802E+02 -.330E+04 0.656E+00 0.764E+00 0.151E+02 0.620E-05 -.327E-02 0.137E-01
0.523E+03 0.382E+03 0.130E+04 -.524E+03 -.384E+03 -.130E+04 0.195E+01 0.134E+01 -.578E+00 -.624E-02 -.415E-02 -.280E-01
0.249E+03 -.486E+02 0.250E+04 -.249E+03 0.487E+02 -.251E+04 -.377E+00 -.297E+00 0.562E+01 -.321E-02 -.515E-02 -.139E-01
0.620E+03 -.180E+03 0.122E+04 -.621E+03 0.181E+03 -.122E+04 -.507E+00 -.227E+00 -.195E+01 -.172E-02 -.529E-02 -.302E-01
-.624E+03 0.132E+02 -.879E+02 0.630E+03 -.178E+02 0.786E+02 -.608E+01 0.496E+01 0.104E+02 0.433E-02 -.376E-02 -.520E-01
-.392E+03 -.645E+02 0.332E+04 0.393E+03 0.651E+02 -.334E+04 -.490E+00 -.520E+00 0.166E+02 -.137E-02 -.410E-02 0.148E-01
-.601E+02 -.338E+03 -.282E+03 0.601E+02 0.346E+03 0.276E+03 -.134E+01 -.881E+01 0.836E+01 0.495E-03 0.524E-02 -.518E-01
0.184E+01 0.189E+03 0.222E+04 -.105E+01 -.190E+03 -.222E+04 -.631E+00 0.616E-01 0.461E+01 0.175E-02 0.732E-02 -.129E-01
0.246E+03 -.256E+03 0.116E+04 -.245E+03 0.257E+03 -.116E+04 -.850E+00 0.373E+00 -.606E+00 -.159E-03 0.766E-02 -.361E-01
-.272E+03 0.177E+03 0.126E+04 0.275E+03 -.178E+03 -.126E+04 -.259E+01 0.693E-01 0.118E+01 -.533E-03 -.815E-03 -.324E-01
-.100E+03 0.921E+02 0.208E+03 0.992E+02 -.938E+02 -.227E+03 0.213E+01 0.826E+00 0.192E+02 0.466E-02 0.272E-02 -.520E-01
-.331E+03 -.837E+02 0.333E+04 0.332E+03 0.847E+02 -.334E+04 -.904E+00 -.874E+00 0.162E+02 0.859E-03 0.693E-02 0.164E-01
0.158E+03 0.265E+03 0.218E+03 -.156E+03 -.267E+03 -.232E+03 -.160E+01 0.306E+01 0.139E+02 0.159E-02 0.311E-02 -.506E-01
0.478E+03 0.880E+02 0.325E+04 -.480E+03 -.876E+02 -.326E+04 0.955E+00 -.302E+00 0.156E+02 -.213E-02 0.893E-02 0.145E-01
0.685E+02 0.107E+03 0.197E+04 -.674E+02 -.108E+03 -.197E+04 -.965E+00 0.525E+00 0.382E+01 -.708E-03 0.150E-02 -.110E-01
-.597E+02 0.138E+03 0.197E+04 0.590E+02 -.139E+03 -.197E+04 0.612E+00 0.919E+00 0.259E+01 0.122E-02 0.257E-02 -.726E-02
0.537E+02 0.318E+03 0.192E+03 -.518E+02 -.325E+03 -.204E+03 -.179E+01 0.695E+01 0.122E+02 0.558E-02 -.510E-02 -.494E-01
0.562E+02 0.214E+03 0.333E+04 -.564E+02 -.214E+03 -.335E+04 0.200E+00 -.231E+00 0.171E+02 0.230E-03 0.197E-02 0.145E-01
-.312E+03 -.249E+03 0.641E+02 0.310E+03 0.254E+03 -.780E+02 0.264E+01 -.520E+01 0.150E+02 0.123E-02 -.122E-02 -.498E-01
0.172E+03 0.165E+01 0.321E+04 -.172E+03 -.179E+01 -.323E+04 0.648E-01 -.660E-01 0.155E+02 -.512E-03 -.129E-02 0.168E-01
-.446E+03 -.222E+02 0.258E+04 0.447E+03 0.220E+02 -.258E+04 -.197E+00 0.270E+00 0.611E+01 0.201E-02 -.503E-02 -.131E-01
-.450E+02 -.296E+03 0.131E+04 0.455E+02 0.298E+03 -.131E+04 -.942E+00 -.702E+00 0.282E+01 -.165E-02 -.116E-02 -.312E-01
-.589E+03 0.206E+03 0.257E+03 0.591E+03 -.210E+03 -.272E+03 -.177E+01 0.443E+01 0.161E+02 0.262E-02 -.700E-02 -.494E-01
-.654E+02 0.242E+02 -.147E+03 0.668E+02 -.220E+02 0.131E+03 -.653E+00 -.286E+01 0.172E+02 -.216E-02 -.499E-02 -.474E-01
0.249E+03 0.109E+03 0.341E+04 -.251E+03 -.109E+03 -.342E+04 0.130E+01 0.580E+00 0.167E+02 -.184E-02 -.405E-02 0.165E-01
-.504E+03 0.338E+03 0.140E+04 0.504E+03 -.339E+03 -.140E+04 0.746E+00 0.778E+00 0.102E+01 0.152E-02 -.883E-02 -.317E-01
-.210E+03 0.608E+02 0.300E+04 0.210E+03 -.617E+02 -.301E+04 0.583E+00 0.922E+00 0.151E+02 -.140E-03 0.733E-02 0.186E-01
-.411E+03 -.738E+02 0.319E+04 0.412E+03 0.744E+02 -.321E+04 -.560E+00 -.370E+00 0.149E+02 0.243E-02 0.359E-02 0.201E-01
0.123E+02 -.111E+03 -.890E+03 -.113E+02 0.120E+03 0.875E+03 -.966E+00 -.828E+01 0.148E+02 -.777E-05 0.127E-02 -.285E-01
0.360E+02 0.203E+01 -.105E+04 -.471E+02 -.376E+00 0.104E+04 0.111E+02 -.162E+01 0.100E+02 0.399E-03 -.105E-02 -.262E-01
-.874E+02 -.771E+01 -.750E+03 0.901E+02 -.267E+00 0.742E+03 -.272E+01 0.797E+01 0.744E+01 -.581E-03 -.333E-02 -.260E-01
-.159E+03 0.285E+02 -.220E+03 0.167E+03 -.297E+02 0.213E+03 -.757E+01 0.124E+01 0.663E+01 0.875E-03 -.238E-02 -.227E-01
-.881E+02 0.718E+02 -.869E+03 0.974E+02 -.730E+02 0.871E+03 -.931E+01 0.116E+01 -.181E+01 0.613E-03 -.244E-02 -.267E-01
-.506E+01 0.133E+02 -.587E+03 0.874E+01 -.239E+02 0.570E+03 -.372E+01 0.106E+02 0.172E+02 -.205E-02 0.480E-03 -.276E-01
-.862E+02 0.223E+02 -.752E+03 0.890E+02 -.203E+02 0.756E+03 -.273E+01 -.205E+01 -.368E+01 -.879E-03 0.182E-02 -.285E-01
-.941E+02 -.672E+02 -.812E+03 0.992E+02 0.707E+02 0.807E+03 -.504E+01 -.347E+01 0.439E+01 0.431E-03 -.972E-03 -.277E-01
-.215E+02 -.112E+02 -.218E+03 0.321E+02 0.117E+02 0.217E+03 -.107E+02 -.539E+00 0.320E+00 -.171E-02 0.262E-02 -.245E-01
0.677E+01 -.265E+01 -.795E+03 -.501E+01 -.572E+01 0.784E+03 -.174E+01 0.843E+01 0.104E+02 -.704E-03 0.177E-02 -.291E-01
0.551E+02 -.192E+02 -.740E+03 -.528E+02 0.312E+02 0.724E+03 -.225E+01 -.121E+02 0.158E+02 -.700E-03 0.219E-02 -.282E-01
0.513E+02 -.100E+03 -.267E+03 -.555E+02 0.861E+02 0.272E+03 0.422E+01 0.144E+02 -.460E+01 -.803E-03 0.213E-02 -.280E-01
-.540E+02 -.647E+02 -.405E+03 0.489E+02 0.703E+02 0.400E+03 0.514E+01 -.563E+01 0.461E+01 0.102E-02 0.203E-02 -.259E-01
-.293E+02 -.142E+02 -.630E+03 0.301E+02 0.226E+02 0.619E+03 -.850E+00 -.835E+01 0.109E+02 0.762E-03 0.165E-02 -.290E-01
-.130E+03 -.338E+02 -.782E+03 0.130E+03 0.334E+02 0.788E+03 0.503E-01 0.345E+00 -.549E+01 0.875E-03 0.142E-02 -.288E-01
0.718E+02 -.116E+02 -.495E+03 -.671E+02 -.422E+01 0.495E+03 -.471E+01 0.159E+02 0.886E-01 -.700E-03 0.268E-03 -.267E-01
0.193E+03 0.259E+02 -.859E+03 -.208E+03 -.230E+02 0.860E+03 0.143E+02 -.283E+01 -.101E+01 -.716E-03 -.144E-02 -.268E-01
-.981E+02 0.295E+01 -.428E+03 0.105E+03 0.217E+01 0.427E+03 -.706E+01 -.513E+01 0.114E+01 0.482E-03 -.181E-02 -.244E-01
0.117E+03 0.169E+03 -.424E+03 -.101E+03 -.182E+03 0.431E+03 -.161E+02 0.134E+02 -.678E+01 -.103E-02 -.141E-02 -.267E-01
0.139E+03 -.111E+03 -.596E+03 -.147E+03 0.119E+03 0.591E+03 0.781E+01 -.747E+01 0.452E+01 -.130E-02 0.137E-02 -.270E-01
0.676E+01 0.128E+03 -.856E+03 -.662E+01 -.127E+03 0.861E+03 -.138E+00 -.157E+01 -.567E+01 -.105E-02 -.225E-02 -.262E-01
-.321E+02 0.116E+02 -.943E+03 0.321E+02 -.954E+01 0.934E+03 0.465E+00 -.147E+01 0.929E+01 0.156E-02 0.700E-03 -.312E-01
-.246E+02 0.203E+02 -.125E+03 0.157E+02 -.205E+02 0.122E+03 0.889E+01 0.245E+00 0.247E+01 0.563E-03 0.530E-03 -.230E-01
-.681E+02 -.215E+02 -.931E+03 0.837E+02 0.193E+02 0.934E+03 -.158E+02 0.226E+01 -.257E+01 -.141E-02 0.947E-03 -.309E-01
-.172E+02 0.323E+02 -.840E+03 0.185E+02 -.310E+02 0.828E+03 -.127E+01 -.128E+01 0.124E+02 0.734E-03 -.211E-02 -.276E-01
0.759E+02 0.244E+02 -.734E+03 -.892E+02 -.233E+02 0.739E+03 0.134E+02 -.104E+01 -.472E+01 0.160E-02 -.795E-03 -.287E-01
0.637E+02 0.155E+03 -.786E+03 -.650E+02 -.162E+03 0.795E+03 0.138E+01 0.686E+01 -.829E+01 0.420E-03 0.154E-02 -.281E-01
0.662E+02 -.218E+02 -.254E+03 -.732E+02 0.272E+02 0.250E+03 0.704E+01 -.543E+01 0.484E+01 0.416E-03 0.275E-02 -.239E-01
-.477E+02 0.401E+02 -.856E+03 0.589E+02 -.383E+02 0.846E+03 -.111E+02 -.196E+01 0.941E+01 0.126E-02 0.164E-02 -.293E-01
0.894E+02 -.102E+03 -.817E+03 -.932E+02 0.945E+02 0.826E+03 0.381E+01 0.704E+01 -.909E+01 -.108E-03 0.229E-02 -.279E-01
0.693E+02 -.105E+03 -.759E+03 -.886E+02 0.107E+03 0.751E+03 0.193E+02 -.239E+01 0.865E+01 -.592E-03 0.699E-03 -.275E-01
0.383E+02 -.111E+03 -.835E+03 -.328E+02 0.115E+03 0.837E+03 -.550E+01 -.407E+01 -.129E+01 0.323E-03 0.209E-02 -.284E-01
-.479E+02 0.673E+02 -.163E+03 0.356E+02 -.578E+02 0.164E+03 0.123E+02 -.948E+01 -.115E+01 0.106E-02 -.374E-02 -.258E-01
0.694E+01 0.417E+02 -.442E+03 -.155E+02 -.379E+02 0.443E+03 0.854E+01 -.373E+01 -.633E+00 0.108E-02 -.191E-02 -.275E-01
0.720E+02 -.683E+02 -.443E+03 -.709E+02 0.818E+02 0.450E+03 -.105E+01 -.136E+02 -.645E+01 -.340E-03 -.164E-02 -.273E-01
0.269E+02 0.431E+02 -.785E+03 -.219E+02 -.437E+02 0.776E+03 -.501E+01 0.676E+00 0.887E+01 -.461E-04 -.159E-02 -.294E-01
0.118E+02 0.406E+02 -.136E+04 -.448E+02 -.581E+02 0.136E+04 0.310E+02 0.157E+02 -.502E+01 -.964E-03 0.403E-02 -.449E-01
0.203E+01 -.197E+02 -.448E+03 -.260E+01 0.186E+02 0.446E+03 0.564E+00 0.108E+01 0.200E+01 -.307E-03 -.142E-02 -.135E-01
-.144E+02 -.128E+01 -.502E+03 0.102E+02 -.411E+00 0.502E+03 0.431E+01 0.171E+01 0.344E+00 -.600E-03 0.379E-03 -.151E-01
0.197E+02 0.301E+01 -.561E+03 -.193E+02 -.556E+01 0.563E+03 -.513E+00 0.246E+01 -.234E+01 0.611E-05 0.449E-03 -.147E-01
0.145E+02 -.123E+02 -.631E+03 -.161E+02 0.159E+02 0.630E+03 0.158E+01 -.363E+01 0.677E+00 0.191E-03 0.558E-03 -.134E-01
-.278E+02 -.532E+02 -.425E+03 0.274E+02 0.521E+02 0.430E+03 0.370E+00 0.117E+01 -.437E+01 0.604E-03 0.244E-03 -.144E-01
0.327E+02 0.788E+01 -.506E+03 -.309E+02 -.555E+01 0.510E+03 -.182E+01 -.238E+01 -.307E+01 -.663E-03 0.112E-02 -.146E-01
0.166E+02 0.474E+02 -.417E+03 -.141E+02 -.462E+02 0.422E+03 -.247E+01 -.124E+01 -.422E+01 0.298E-04 0.773E-03 -.132E-01
0.316E+02 0.184E+01 -.554E+03 -.288E+02 -.413E+01 0.554E+03 -.283E+01 0.228E+01 0.134E+00 -.148E-03 -.198E-02 -.145E-01
0.418E+02 0.344E+02 -.470E+03 -.407E+02 -.355E+02 0.472E+03 -.109E+01 0.108E+01 -.244E+01 0.333E-03 -.128E-02 -.145E-01
0.121E+02 0.324E+01 -.411E+03 -.744E+01 -.513E+01 0.407E+03 -.465E+01 0.172E+01 0.436E+01 -.820E-03 0.721E-03 -.150E-01
-.531E+01 -.226E+02 -.636E+03 0.690E+01 0.189E+02 0.628E+03 -.390E+00 0.434E+01 0.913E+01 -.230E-03 0.128E-02 -.162E-01
-.536E+02 -.890E+01 -.294E+03 0.509E+02 0.858E+01 0.291E+03 0.277E+01 0.541E+00 0.216E+01 -.686E-03 0.661E-03 -.134E-01
0.673E+01 0.378E+02 -.506E+03 -.713E+01 -.391E+02 0.511E+03 0.193E+00 0.933E+00 -.453E+01 0.356E-03 0.787E-03 -.150E-01
-.166E+00 0.279E+02 -.415E+03 -.443E+00 -.259E+02 0.419E+03 0.214E+00 -.187E+01 -.371E+01 0.102E-02 0.170E-04 -.144E-01
-.222E+02 -.869E+01 -.635E+03 0.206E+02 0.102E+02 0.640E+03 0.142E+01 -.117E+01 -.461E+01 0.304E-03 0.112E-02 -.154E-01
0.286E+01 0.330E+01 -.382E+03 -.636E+01 -.230E+01 0.381E+03 0.346E+01 -.924E+00 0.896E+00 0.152E-04 0.117E-02 -.138E-01
0.357E+01 -.411E+02 -.511E+03 -.172E+01 0.459E+02 0.512E+03 -.185E+01 -.478E+01 -.902E+00 -.204E-03 0.113E-02 -.138E-01
-.123E+02 -.405E+02 -.487E+03 0.879E+01 0.373E+02 0.490E+03 0.349E+01 0.315E+01 -.228E+01 -.607E-03 0.186E-03 -.137E-01
-.132E+02 0.192E+02 -.274E+03 0.125E+02 -.200E+02 0.274E+03 0.736E+00 0.786E+00 0.140E+00 0.581E-03 -.142E-02 -.136E-01
-.109E+02 0.516E+02 -.480E+03 0.814E+01 -.497E+02 0.484E+03 0.275E+01 -.192E+01 -.392E+01 -.477E-03 -.164E-02 -.139E-01
-.394E+02 -.584E+01 -.564E+03 0.332E+02 0.299E+01 0.568E+03 0.619E+01 0.281E+01 -.384E+01 0.293E-03 -.109E-02 -.130E-01
0.702E+01 -.494E+00 -.556E+03 -.517E+00 0.911E+00 0.557E+03 -.654E+01 -.411E+00 -.115E+01 0.699E-03 -.140E-02 -.141E-01
0.359E+01 0.344E+02 -.465E+03 -.728E+01 -.294E+02 0.469E+03 0.363E+01 -.500E+01 -.411E+01 -.341E-03 0.109E-02 -.149E-01
-.213E+01 -.461E+02 -.421E+03 0.298E+01 0.477E+02 0.423E+03 -.886E+00 -.167E+01 -.223E+01 0.513E-03 0.163E-02 -.143E-01
0.847E+01 0.107E+02 -.383E+03 -.887E+01 -.124E+02 0.370E+03 0.544E+01 0.475E+01 0.112E+02 -.607E-02 -.565E-01 0.829E-02
0.744E+01 0.121E+02 -.777E+03 -.506E+01 -.132E+02 0.774E+03 -.238E+01 0.113E+01 0.315E+01 0.470E-03 -.230E-02 -.186E-01
0.555E+01 0.208E+02 -.855E+03 -.312E+01 -.204E+02 0.851E+03 -.245E+01 -.380E+00 0.367E+01 0.468E-03 -.913E-03 -.224E-01
0.332E+01 -.838E+01 -.900E+03 -.542E+01 0.714E+01 0.893E+03 0.212E+01 0.126E+01 0.630E+01 0.597E-03 0.309E-02 -.220E-01
0.156E+02 -.285E+02 -.901E+03 -.144E+02 0.279E+02 0.897E+03 -.123E+01 0.582E+00 0.364E+01 0.206E-03 0.223E-02 -.164E-01
-.250E+02 -.486E+02 -.792E+03 0.280E+02 0.491E+02 0.788E+03 -.301E+01 -.528E+00 0.404E+01 0.130E-03 0.168E-02 -.197E-01
0.193E+02 -.160E+02 -.868E+03 -.192E+02 0.161E+02 0.864E+03 -.716E-01 -.868E-01 0.409E+01 -.205E-03 0.255E-02 -.207E-01
0.787E+01 -.247E+02 -.756E+03 -.928E+01 0.261E+02 0.753E+03 0.141E+01 -.137E+01 0.338E+01 -.102E-03 0.354E-03 -.179E-01
0.147E+02 0.161E+02 -.868E+03 -.157E+02 -.145E+02 0.864E+03 0.103E+01 -.166E+01 0.402E+01 0.263E-04 -.222E-02 -.174E-01
-.309E-01 0.394E+02 -.839E+03 -.161E+01 -.376E+02 0.834E+03 0.163E+01 -.174E+01 0.514E+01 -.499E-03 -.258E-02 -.191E-01
-.152E+02 0.263E+02 -.828E+03 0.127E+02 -.248E+02 0.824E+03 0.220E+01 -.127E+01 0.376E+01 -.890E-03 0.184E-04 -.223E-01
-.892E+01 -.184E+01 -.796E+03 0.144E+02 0.564E+01 0.793E+03 -.520E+01 -.362E+01 0.214E+01 -.599E-03 0.196E-02 -.219E-01
0.316E+01 0.318E+02 -.893E+03 -.388E+01 -.314E+02 0.888E+03 0.777E+00 -.304E+00 0.473E+01 -.839E-03 -.176E-02 -.207E-01
0.140E+02 0.186E+02 -.860E+03 -.123E+02 -.152E+02 0.858E+03 -.167E+01 -.345E+01 0.219E+01 0.457E-03 0.628E-03 -.213E-01
-.135E+01 -.230E+02 -.923E+03 0.203E+01 0.223E+02 0.920E+03 -.700E+00 0.570E+00 0.310E+01 -.242E-03 0.276E-02 -.218E-01
0.113E+01 -.221E+02 -.780E+03 0.314E+01 0.242E+02 0.778E+03 -.427E+01 -.216E+01 0.202E+01 -.503E-04 0.210E-02 -.197E-01
-.155E+02 -.532E+02 -.875E+03 0.135E+02 0.523E+02 0.869E+03 0.201E+01 0.957E+00 0.549E+01 -.153E-03 0.193E-02 -.179E-01
-.169E+01 -.130E+02 -.834E+03 0.127E+01 0.113E+02 0.831E+03 0.418E+00 0.175E+01 0.346E+01 -.209E-03 -.727E-03 -.170E-01
-.853E+01 0.218E+01 -.724E+03 0.638E+01 -.995E+00 0.720E+03 0.215E+01 -.118E+01 0.395E+01 0.718E-04 -.101E-02 -.176E-01
-.154E+02 0.338E+02 -.850E+03 0.148E+02 -.325E+02 0.845E+03 0.689E+00 -.123E+01 0.457E+01 -.444E-03 -.243E-02 -.175E-01
0.164E+01 0.904E+01 -.894E+03 -.838E+00 -.104E+02 0.889E+03 -.796E+00 0.133E+01 0.479E+01 0.522E-03 -.236E-02 -.164E-01
0.756E+01 0.148E+02 -.885E+03 -.866E+01 -.154E+02 0.881E+03 0.112E+01 0.588E+00 0.423E+01 0.115E-02 -.261E-02 -.200E-01
0.132E+02 0.218E+02 -.849E+03 -.129E+02 -.218E+02 0.844E+03 -.248E+00 -.204E-01 0.492E+01 0.865E-03 0.126E-02 -.220E-01
-.245E+02 -.414E+02 -.823E+03 0.257E+02 0.366E+02 0.818E+03 -.120E+01 0.482E+01 0.582E+01 0.376E-03 0.140E-02 -.182E-01
-.551E+02 0.629E+01 -.110E+03 0.613E+02 -.856E+01 0.112E+03 -.528E+01 0.152E+00 -.811E+00 0.525E-01 -.653E-02 0.749E-02
0.360E+02 -.162E+02 -.135E+03 -.439E+02 0.181E+02 0.147E+03 0.418E+01 -.238E+01 -.552E+01 -.322E-01 0.140E-01 0.417E-01
0.214E+02 0.545E+02 -.976E+02 -.258E+02 -.644E+02 0.937E+02 0.255E+01 0.661E+01 0.144E+01 -.192E-01 -.525E-01 -.118E-01
-.648E+02 -.409E+02 -.249E+03 0.722E+02 0.455E+02 0.250E+03 -.663E+01 -.459E+01 -.202E+01 -.291E-02 -.743E-03 -.882E-02
-.192E+01 -.134E+02 -.246E+03 0.336E+01 0.164E+02 0.250E+03 -.145E+01 -.302E+01 -.424E+01 0.201E-03 -.715E-03 -.487E-02
0.377E+02 -.145E+02 -.176E+03 -.422E+02 0.168E+02 0.174E+03 0.452E+01 -.233E+01 0.169E+01 0.185E-05 -.499E-03 -.478E-02
0.128E+02 0.298E+02 -.236E+03 -.141E+02 -.341E+02 0.239E+03 0.137E+01 0.428E+01 -.308E+01 0.133E-03 -.629E-03 -.459E-02
-.225E+02 -.481E+01 -.256E+03 0.265E+02 0.616E+01 0.259E+03 -.407E+01 -.135E+01 -.361E+01 0.538E-03 -.317E-03 -.581E-02
0.265E+02 -.247E+02 -.228E+03 -.302E+02 0.284E+02 0.228E+03 0.372E+01 -.371E+01 -.810E+00 -.326E-03 0.278E-03 -.597E-02
0.183E+02 0.442E+02 -.239E+03 -.202E+02 -.488E+02 0.240E+03 0.193E+01 0.460E+01 -.167E+01 0.764E-04 -.744E-03 -.558E-02
-.306E+02 -.305E+02 -.230E+03 0.347E+02 0.339E+02 0.229E+03 -.405E+01 -.345E+01 0.105E+00 0.586E-04 0.689E-03 -.501E-02
0.273E+02 -.189E+02 -.260E+03 -.310E+02 0.209E+02 0.263E+03 0.362E+01 -.208E+01 -.310E+01 0.436E-03 0.102E-02 -.575E-02
-.118E+02 0.314E+02 -.257E+03 0.134E+02 -.355E+02 0.260E+03 -.160E+01 0.416E+01 -.268E+01 0.321E-03 0.114E-02 -.595E-02
-.166E+02 -.400E+02 -.249E+03 0.187E+02 0.441E+02 0.252E+03 -.208E+01 -.407E+01 -.267E+01 0.925E-04 0.357E-03 -.385E-02
0.535E+02 -.110E+02 -.231E+03 -.587E+02 0.114E+02 0.232E+03 0.526E+01 -.412E+00 -.569E+00 0.130E-05 0.527E-03 -.414E-02
-.114E+02 0.309E+02 -.251E+03 0.129E+02 -.354E+02 0.253E+03 -.148E+01 0.455E+01 -.254E+01 0.842E-04 0.111E-02 -.444E-02
0.286E+02 -.162E+02 -.203E+03 -.339E+02 0.165E+02 0.203E+03 0.525E+01 -.355E+00 -.114E-01 -.249E-03 0.510E-03 -.489E-02
-.200E+02 0.236E+02 -.235E+03 0.218E+02 -.276E+02 0.239E+03 -.178E+01 0.399E+01 -.322E+01 0.184E-03 0.134E-03 -.504E-02
-.698E+01 -.469E+02 -.235E+03 0.829E+01 0.514E+02 0.237E+03 -.130E+01 -.452E+01 -.279E+01 -.294E-04 0.702E-03 -.475E-02
-.304E+02 -.302E+01 -.252E+03 0.349E+02 0.311E+01 0.254E+03 -.450E+01 -.901E-01 -.276E+01 0.280E-03 0.864E-03 -.526E-02
0.332E+02 -.340E+02 -.244E+03 -.364E+02 0.376E+02 0.247E+03 0.322E+01 -.362E+01 -.228E+01 -.227E-03 0.911E-03 -.493E-02
0.180E+02 0.328E+02 -.232E+03 -.202E+02 -.378E+02 0.233E+03 0.216E+01 0.498E+01 -.980E+00 -.226E-03 0.195E-03 -.555E-02
-.103E+02 -.303E+02 -.236E+03 0.119E+02 0.339E+02 0.240E+03 -.160E+01 -.367E+01 -.352E+01 -.464E-04 0.549E-04 -.436E-02
0.295E+02 0.110E+02 -.220E+03 -.337E+02 -.137E+02 0.223E+03 0.418E+01 0.267E+01 -.226E+01 -.947E-04 0.190E-03 -.447E-02
-.232E+02 0.136E+02 -.182E+03 0.271E+02 -.171E+02 0.182E+03 -.393E+01 0.356E+01 0.599E+00 0.292E-04 0.129E-03 -.465E-02
0.959E+00 -.289E+02 -.259E+03 -.719E+00 0.330E+02 0.262E+03 -.242E+00 -.407E+01 -.352E+01 0.575E-04 -.699E-03 -.439E-02
0.311E+02 0.267E+02 -.239E+03 -.351E+02 -.299E+02 0.241E+03 0.394E+01 0.315E+01 -.187E+01 -.170E-03 -.572E-03 -.425E-02
-.295E+02 0.275E+02 -.221E+03 0.339E+02 -.303E+02 0.222E+03 -.444E+01 0.285E+01 -.388E+00 0.171E-03 -.500E-03 -.430E-02
0.182E+02 -.474E+01 -.255E+03 -.216E+02 0.682E+01 0.258E+03 0.342E+01 -.208E+01 -.358E+01 -.250E-03 -.790E-03 -.485E-02
0.532E+01 0.474E+02 -.220E+03 -.550E+01 -.526E+02 0.221E+03 0.187E+00 0.517E+01 -.964E+00 -.131E-03 -.705E-03 -.457E-02
-.400E+02 -.664E+01 -.234E+03 0.448E+02 0.808E+01 0.236E+03 -.484E+01 -.144E+01 -.152E+01 -.573E-04 -.734E-03 -.492E-02
-.124E+02 -.711E+01 -.267E+03 0.135E+02 0.927E+01 0.272E+03 -.105E+01 -.207E+01 -.474E+01 -.358E-03 0.161E-03 -.606E-02
0.204E+02 0.319E+02 -.222E+03 -.244E+02 -.357E+02 0.223E+03 0.401E+01 0.381E+01 -.117E+01 -.201E-03 -.343E-03 -.539E-02
-.365E+02 0.330E+02 -.209E+03 0.409E+02 -.359E+02 0.210E+03 -.440E+01 0.299E+01 -.592E-01 -.139E-03 -.319E-03 -.548E-02
-.915E+00 -.407E+01 -.264E+03 0.627E+00 0.478E+01 0.269E+03 0.265E+00 -.732E+00 -.516E+01 -.442E-03 0.454E-03 -.669E-02
0.327E+02 -.112E+02 -.179E+03 -.373E+02 0.125E+02 0.177E+03 0.465E+01 -.132E+01 0.166E+01 -.181E-05 0.102E-03 -.500E-02
-.925E+01 0.380E+02 -.194E+03 0.100E+02 -.432E+02 0.193E+03 -.789E+00 0.521E+01 0.841E+00 -.432E-03 0.797E-03 -.545E-02
-.202E+02 -.235E+02 -.256E+03 0.224E+02 0.276E+02 0.259E+03 -.218E+01 -.407E+01 -.255E+01 -.220E-03 -.116E-03 -.567E-02
0.352E+02 0.109E+02 -.249E+03 -.401E+02 -.115E+02 0.251E+03 0.493E+01 0.617E+00 -.231E+01 -.294E-03 -.645E-03 -.508E-02
-.243E+02 0.394E+02 -.246E+03 0.271E+02 -.437E+02 0.247E+03 -.279E+01 0.427E+01 -.157E+01 -.246E-03 -.888E-03 -.512E-02
0.321E+02 -.833E+01 -.255E+03 -.361E+02 0.103E+02 0.258E+03 0.402E+01 -.195E+01 -.323E+01 0.509E-04 0.275E-03 -.545E-02
0.261E+02 0.427E+02 -.202E+03 -.283E+02 -.473E+02 0.201E+03 0.222E+01 0.460E+01 0.764E+00 0.558E-04 -.884E-04 -.525E-02
-.313E+02 0.126E+02 -.256E+03 0.355E+02 -.138E+02 0.259E+03 -.423E+01 0.118E+01 -.338E+01 0.171E-03 0.145E-03 -.560E-02
0.353E+02 0.122E+02 -.260E+03 -.391E+02 -.142E+02 0.263E+03 0.377E+01 0.191E+01 -.314E+01 -.335E-03 0.801E-03 -.551E-02
-.364E+02 0.109E+02 -.246E+03 0.415E+02 -.133E+02 0.248E+03 -.482E+01 0.224E+01 -.179E+01 0.198E-03 0.447E-03 -.636E-02
-.210E+01 -.541E+02 -.243E+03 0.231E+01 0.595E+02 0.244E+03 -.201E+00 -.534E+01 -.916E+00 -.241E-03 0.120E-02 -.521E-02
0.317E+02 -.804E+01 -.153E+03 -.360E+02 0.872E+01 0.149E+03 0.431E+01 -.688E+00 0.321E+01 -.137E-03 0.450E-03 -.488E-02
0.222E+02 0.247E+02 -.227E+03 -.249E+02 -.284E+02 0.229E+03 0.264E+01 0.370E+01 -.225E+01 -.679E-04 0.461E-03 -.508E-02
0.272E+01 -.321E+02 -.244E+03 -.283E+01 0.362E+02 0.248E+03 0.133E+00 -.413E+01 -.392E+01 -.550E-04 0.718E-03 -.482E-02
-.426E+02 -.530E+01 -.231E+03 0.477E+02 0.372E+01 0.231E+03 -.504E+01 0.157E+01 -.697E+00 -.124E-03 0.577E-03 -.459E-02
-.309E+01 -.486E+02 -.241E+03 0.293E+01 0.536E+02 0.242E+03 0.153E+00 -.501E+01 -.165E+01 -.272E-04 0.316E-03 -.434E-02
0.181E+02 0.801E+01 -.263E+03 -.210E+02 -.106E+02 0.267E+03 0.282E+01 0.261E+01 -.366E+01 0.211E-04 0.723E-03 -.462E-02
-.313E+01 -.389E+02 -.209E+03 0.379E+01 0.442E+02 0.209E+03 -.666E+00 -.527E+01 -.333E-02 -.822E-04 -.495E-03 -.435E-02
0.274E+02 0.389E+01 -.255E+03 -.312E+02 -.498E+01 0.258E+03 0.378E+01 0.108E+01 -.361E+01 0.597E-04 -.973E-04 -.424E-02
-.330E+02 0.128E+02 -.238E+03 0.376E+02 -.150E+02 0.240E+03 -.459E+01 0.221E+01 -.203E+01 -.188E-03 -.271E-04 -.429E-02
0.413E+01 0.564E+01 -.254E+03 -.577E+01 -.572E+01 0.259E+03 0.164E+01 0.796E-01 -.507E+01 0.380E-04 -.236E-03 -.424E-02
-.211E+01 0.305E+02 -.171E+03 0.273E+01 -.359E+02 0.170E+03 -.617E+00 0.538E+01 0.951E+00 0.292E-04 -.106E-03 -.451E-02
-.375E+02 -.143E+02 -.203E+03 0.422E+02 0.165E+02 0.204E+03 -.468E+01 -.228E+01 -.145E+01 -.155E-04 -.340E-03 -.442E-02
-.619E+01 -.192E+02 -.257E+03 0.677E+01 0.233E+02 0.260E+03 -.584E+00 -.405E+01 -.342E+01 -.176E-03 -.741E-03 -.449E-02
0.220E+02 0.240E+02 -.238E+03 -.262E+02 -.268E+02 0.240E+03 0.428E+01 0.273E+01 -.199E+01 -.149E-03 -.665E-03 -.419E-02
-.369E+02 0.330E+02 -.224E+03 0.413E+02 -.360E+02 0.225E+03 -.441E+01 0.299E+01 -.668E+00 -.855E-05 -.689E-03 -.436E-02
-.659E+01 -.363E+02 -.231E+03 0.763E+01 0.415E+02 0.232E+03 -.104E+01 -.528E+01 -.404E+00 0.162E-03 -.809E-03 -.432E-02
0.445E+02 0.775E+01 -.243E+03 -.496E+02 -.861E+01 0.244E+03 0.506E+01 0.853E+00 -.143E+01 0.228E-03 -.635E-03 -.415E-02
-.242E+02 0.211E+02 -.264E+03 0.269E+02 -.233E+02 0.267E+03 -.272E+01 0.222E+01 -.385E+01 0.704E-04 -.529E-03 -.396E-02
-.137E+02 -.323E+02 -.234E+03 0.159E+02 0.371E+02 0.235E+03 -.219E+01 -.480E+01 -.933E+00 0.253E-03 -.524E-03 -.529E-02
0.376E+02 0.721E+01 -.258E+03 -.421E+02 -.729E+01 0.261E+03 0.453E+01 0.827E-01 -.298E+01 0.532E-03 -.901E-03 -.537E-02
-.237E+02 0.334E+02 -.249E+03 0.270E+02 -.369E+02 0.251E+03 -.328E+01 0.354E+01 -.221E+01 0.177E-03 -.835E-03 -.486E-02
-.115E+02 -.250E+02 -.251E+03 0.136E+02 0.289E+02 0.254E+03 -.216E+01 -.390E+01 -.281E+01 0.298E-03 0.615E-03 -.559E-02
0.414E+02 0.627E+00 -.236E+03 -.466E+02 -.349E+00 0.237E+03 0.520E+01 -.275E+00 -.155E+01 0.528E-04 0.463E-03 -.595E-02
-.116E+02 0.383E+02 -.235E+03 0.136E+02 -.430E+02 0.237E+03 -.196E+01 0.469E+01 -.188E+01 0.374E-03 -.826E-04 -.553E-02
-.425E+01 -.466E+02 -.207E+03 0.390E+01 0.514E+02 0.207E+03 0.353E+00 -.483E+01 0.347E-01 0.769E-04 0.214E-03 -.444E-02
0.166E+02 0.870E+01 -.254E+03 -.197E+02 -.111E+02 0.258E+03 0.305E+01 0.244E+01 -.364E+01 0.155E-03 0.544E-03 -.466E-02
-.346E+02 -.127E+02 -.240E+03 0.396E+02 0.124E+02 0.242E+03 -.502E+01 0.283E+00 -.231E+01 0.114E-03 0.403E-03 -.447E-02
-.181E+02 -.522E+02 -.116E+03 0.197E+02 0.593E+02 0.115E+03 -.194E+01 -.431E+01 -.239E+01 0.183E-01 0.446E-01 0.263E-01
-----------------------------------------------------------------------------------------------
-.330E+02 -.192E+02 -.401E+03 0.426E-12 -.131E-11 -.373E-10 0.326E+02 0.187E+02 0.404E+03 0.294E-02 -.320E-01 -.298E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36509 0.28042 10.72769 -0.172842 -0.318699 0.403071
-2.39052 18.30826 10.72769 -0.361341 1.008264 -0.239286
8.90307 15.90455 7.99345 -0.090101 0.042029 0.932574
-0.53714 18.90919 9.36057 0.276899 -0.433573 0.089944
6.54743 11.09713 7.99345 0.749357 0.264023 0.348100
10.25419 12.29898 7.99345 -0.342372 -0.225749 0.338966
9.57863 14.10177 9.36057 0.020016 -0.068533 -0.162277
8.40081 11.69805 6.62633 0.012350 -0.193985 -0.081760
7.89855 7.49156 7.99345 -0.151066 0.435948 0.527474
7.22299 9.29434 9.36057 -0.177542 -0.719428 -0.751959
3.01397 3.88599 10.72769 -0.836018 -0.500041 1.431903
1.83615 1.48227 7.99345 0.086532 -0.036282 0.200203
5.54291 2.68413 7.99345 -0.565892 -0.271624 -0.230502
3.68953 2.08320 6.62633 0.093692 -0.064228 -0.204517
10.60079 0.28042 7.99345 0.260169 -0.293375 0.148833
1.99180 17.70734 6.62633 -0.162351 0.090830 -0.596521
5.19631 14.70269 7.99345 -0.000213 -0.586236 0.373379
-1.54165 10.49620 9.36057 -0.276905 0.551143 0.120219
2.16511 11.69805 9.36057 0.127993 -0.688806 0.264740
0.48503 5.08784 7.99345 0.024430 -0.053991 0.092642
-0.19053 6.89063 9.36057 0.252194 -0.027104 0.385158
11.10305 4.48691 6.62633 0.436172 0.029059 -0.416354
-0.01723 0.88135 6.62633 -0.108977 0.085727 0.005552
8.22750 17.70734 9.36057 1.093769 0.549648 -0.423454
5.87187 12.89991 9.36057 -0.513940 0.478777 -1.057875
3.51623 8.09248 9.36057 0.313485 0.053327 0.566556
2.33841 5.68877 6.62633 -0.308958 -0.067106 -0.326415
1.16059 3.28506 9.36057 0.552991 0.137284 -0.666382
0.13842 17.10641 7.99345 0.394648 0.665412 -0.119397
-1.03939 14.70269 10.72769 0.424276 -0.918975 1.989551
-1.71496 16.50548 6.62633 -0.370143 -0.219033 -1.148681
7.72525 13.50084 10.72769 0.413024 -0.960751 0.530908
9.07637 9.89527 10.72769 -0.216384 1.425930 0.588236
5.36961 8.69341 10.72769 -1.221577 0.759486 -0.893485
4.19179 6.28970 7.99345 -0.901159 0.399730 -0.269720
6.72073 5.08784 10.72769 -0.341736 0.166289 1.947267
6.04517 6.89063 6.62633 0.378010 -0.179209 -0.948254
4.86735 4.48691 9.36057 0.298621 -0.390448 -0.584276
3.84518 18.30826 7.99345 -0.546965 -0.146044 -0.208227
6.21847 0.88135 9.36057 -1.162301 0.931222 -0.174125
6.37412 17.10641 10.72769 -0.810141 0.309390 1.104930
5.69856 18.90919 6.62633 0.475874 0.008756 -1.239813
2.66737 15.90455 10.72769 -1.328609 -1.153952 1.791603
1.48955 13.50084 7.99345 0.160959 -0.525885 0.426516
0.81399 15.30362 9.36057 0.126185 0.522772 0.175072
4.52074 16.50548 9.36057 0.787079 -0.473257 -0.266703
4.01849 12.29898 10.72769 1.115297 -0.845802 -0.363970
3.34293 14.10177 6.62633 0.481206 0.088592 -1.197626
0.31173 11.09713 10.72769 -0.355408 1.393144 0.084221
-0.36383 12.89991 6.62633 -0.578004 0.030276 -1.106028
-0.86609 8.69341 7.99345 0.072447 0.153929 0.656688
2.84067 9.89527 7.99345 -0.136807 0.056572 0.608718
1.66285 7.49156 10.72769 0.094117 -0.238629 0.143131
0.98729 9.29434 6.62633 0.059728 -0.073987 -1.444870
10.42749 6.28970 10.72769 1.274861 -0.323557 1.031342
9.75193 8.09248 6.62633 -0.398673 -0.198339 -1.064894
9.24967 3.88599 7.99345 0.603493 0.148507 -0.146661
8.57411 5.68877 9.36057 -0.455716 0.802477 0.242255
11.77861 2.68413 10.72769 0.636828 0.411833 0.554297
8.07185 1.48227 10.72769 0.714538 -0.692373 1.341044
7.39629 3.28506 6.62633 -0.594926 0.071271 -1.200914
9.92523 2.08320 9.36057 0.326941 -0.918124 -0.196046
7.04969 15.30362 6.62633 -0.104600 0.088446 -0.814757
4.69405 10.49620 6.62633 0.397662 0.256187 -0.884690
7.87473 16.95222 13.59279 0.010615 0.021756 -0.045753
11.06353 0.39015 14.24870 0.009956 0.032430 -0.011926
8.99401 2.71605 12.22798 -0.004761 -0.014017 -0.011153
10.91042 4.53721 11.19895 -0.013310 0.021954 0.007673
11.74107 2.66852 12.67806 -0.004722 0.013638 -0.033032
8.08513 7.53337 12.22503 -0.038715 0.022989 0.006593
9.86163 9.60045 12.40251 -0.011398 -0.011846 -0.032177
10.69837 6.94315 12.58934 0.003048 -0.013220 -0.058775
7.89383 11.55502 11.32974 -0.031790 -0.043651 0.005824
8.68663 14.57234 13.17332 0.028144 0.066881 -0.084255
10.40938 12.33367 12.95259 0.090418 -0.026541 -0.106373
-2.63561 17.07980 11.70223 0.008768 0.015495 -0.046943
3.32730 13.95966 11.51216 -0.004584 -0.016754 -0.030180
5.94799 15.44297 12.30484 -0.007732 0.040576 -0.083106
5.38498 12.61611 12.43211 -0.046268 -0.085430 -0.008380
2.23988 18.51008 11.85486 0.001105 0.014647 -0.026965
6.94446 1.28254 12.34169 0.012630 0.014492 -0.044930
5.42063 18.68723 11.34880 0.008692 -0.006952 -0.021494
4.32156 3.75400 11.69414 0.006848 -0.013485 0.022267
5.75433 6.26767 11.95787 0.000459 -0.013151 0.027541
6.75757 4.10969 12.33704 0.005131 -0.004552 -0.021890
3.57667 9.09552 13.53293 0.418667 0.547432 0.486446
4.97064 10.55302 11.09171 -0.009811 0.014481 0.053266
6.43503 9.72925 13.20088 -0.310069 0.112309 0.382451
0.56105 5.47326 13.30327 0.029854 0.016766 -0.008171
1.62118 8.17553 12.48281 0.191710 0.145278 0.203418
0.21760 10.43145 12.46601 0.063756 -0.020538 0.005581
0.33609 12.99254 11.23770 0.018828 -0.006199 0.005298
2.52970 11.78264 12.98473 0.085815 -0.159653 0.027240
-1.14548 15.20916 12.53381 0.015917 -0.000379 -0.065103
-0.10959 17.74176 12.98377 0.005698 0.001798 -0.023964
1.58715 15.33591 12.40423 0.010051 -0.006182 -0.023153
0.63045 0.63004 11.41022 0.001748 0.011114 -0.000564
1.97086 3.34809 12.13003 0.005138 0.032116 -0.011226
3.51078 1.00836 12.05079 -0.001016 0.019703 -0.036029
3.30510 5.78137 13.08221 0.007789 0.083853 0.026367
5.51224 10.73785 16.64504 -1.955222 -1.759094 -1.573426
10.31478 3.76720 12.67835 -0.002837 -0.000818 0.023881
9.39427 8.05284 13.20914 0.027574 0.023990 0.086535
9.35586 13.11793 14.12949 -0.138994 -0.088672 0.089258
7.85056 18.08451 14.91432 -0.011745 -0.032095 0.044944
4.70995 14.22121 12.73921 0.005565 0.057808 0.099714
7.14100 15.36595 13.67648 0.025739 -0.042824 0.113225
4.00285 18.74001 12.47836 0.006984 -0.008730 0.033226
7.50398 2.73792 13.21286 -0.001076 -0.011875 0.022497
5.02002 4.88624 12.93185 0.020928 -0.036612 -0.020938
6.46020 7.81082 12.70000 0.012822 -0.165347 -0.205007
5.11174 9.42106 14.34699 1.202822 0.686473 1.517492
6.33017 11.15398 12.14002 0.085313 0.221585 -0.062562
2.81735 7.39836 13.70078 -0.197438 -0.390427 0.021941
1.95176 9.99799 13.13831 -0.392589 0.165954 -0.111065
2.12811 12.07229 14.79998 -0.215600 0.337121 0.134816
1.63687 13.45702 12.44595 -0.034638 0.080499 0.047895
0.25844 16.09848 13.38864 0.006939 -0.002366 0.046548
1.06005 18.93706 13.28696 0.008096 -0.012631 0.038308
1.78925 1.56908 12.36001 -0.008631 -0.016617 0.025672
1.99888 4.57355 13.55304 -0.020053 -0.036853 0.003763
11.98789 1.79658 14.25462 -0.013632 -0.026217 0.032213
-0.83572 6.17408 13.92960 -0.038867 0.007719 0.050894
-1.45924 10.76500 13.25985 -0.061659 0.041987 0.066843
9.70946 16.12562 13.18582 -0.036535 -0.025596 0.046849
6.90089 9.90195 22.84766 5.032560 3.065542 -1.486509
9.72679 4.75655 14.27007 0.005489 0.002630 -0.017088
8.95774 8.04009 15.13742 -0.008755 -0.001904 -0.074290
10.18753 13.74211 15.85028 0.026831 0.025321 0.000946
7.29287 17.94459 16.78500 0.008414 0.008593 -0.007045
3.88308 14.37171 14.48799 -0.016976 -0.016835 -0.048625
6.63290 14.90807 15.52864 -0.014376 0.015580 -0.044944
4.31769 17.85670 14.18286 -0.004051 0.008231 -0.013528
7.74921 2.31249 15.12314 -0.008805 0.002612 -0.008670
5.37396 4.41210 14.83014 -0.005689 0.033531 -0.012858
5.82383 7.49003 14.72002 -0.299922 0.198776 -0.012350
7.81650 11.99220 14.76676 0.307448 0.186058 -0.272047
2.72834 7.21110 15.68328 0.053144 0.034703 -0.088950
1.55400 10.09035 15.20057 0.076014 -0.051980 -0.094107
2.53333 12.53408 16.67202 -0.024878 -0.110341 -0.115349
0.55603 13.25435 14.28116 0.002009 -0.000824 -0.076345
0.86722 16.17397 15.31251 0.002474 0.002521 -0.014240
4.67492 0.39768 15.02850 0.001197 0.004949 -0.008968
1.56291 1.04251 14.28148 0.008262 0.008043 -0.015562
2.29330 3.80114 15.34272 0.002430 0.017746 -0.020861
11.64362 2.79532 15.92948 0.006920 0.008115 -0.015734
-0.68043 6.73101 15.81960 0.015622 -0.008797 -0.017296
-1.50373 10.36113 15.19610 0.036016 -0.016508 -0.021902
-2.29454 16.84381 15.00509 0.002871 0.010101 -0.012069
7.96218 9.87135 23.09840 0.959143 -2.123307 0.896525
6.41623 10.22969 23.62876 -3.758726 -0.435679 6.415491
6.54043 9.01593 22.60855 -1.890047 -3.323451 -2.478783
6.29270 11.26536 16.85063 0.707704 0.080167 -0.668644
10.09753 5.41281 15.07061 -0.000442 0.004871 0.001374
8.79566 5.22741 13.91121 0.004484 0.001528 0.002898
9.45250 3.87360 14.86696 0.001963 0.001603 0.001327
9.75349 8.29319 15.83641 -0.010835 -0.000400 0.003312
8.17266 8.79877 15.28578 -0.001338 0.016477 0.041468
8.54325 7.07475 15.46287 0.004506 -0.003856 0.012292
-1.44669 14.44847 15.82796 0.015388 0.011061 0.009382
9.41547 14.19141 16.49719 -0.000803 -0.005435 -0.009738
-1.93646 12.85531 16.40660 -0.004596 0.002576 -0.003450
7.73260 18.79570 17.33099 0.000451 0.005861 0.003428
6.20009 18.03209 16.89194 -0.000419 -0.001040 0.001617
7.59937 17.02226 17.29535 -0.003634 0.004491 -0.004156
2.78493 14.37958 14.46318 -0.009609 0.007680 -0.001026
4.22343 13.53933 15.11855 0.033339 -0.019919 0.034681
4.13623 15.28121 15.04065 0.007481 0.005963 0.003971
7.57972 14.94008 16.09123 0.003292 0.004186 -0.007675
5.96844 15.65611 15.98191 0.001781 0.007737 0.003751
6.19824 13.92230 15.71446 -0.002707 -0.025060 0.008869
4.64991 18.62029 14.90404 0.002213 0.002760 0.004017
3.47175 17.32343 14.63186 0.001729 0.000332 -0.000850
5.13494 17.13427 14.06196 0.001457 -0.001568 0.005849
7.81424 3.14935 15.82986 0.000787 0.001596 0.002166
6.94255 1.66566 15.49229 0.000350 0.001583 0.001356
8.68191 1.72529 15.19654 0.000429 0.000011 0.001017
4.67802 4.85496 15.55282 0.001527 0.000205 0.009304
5.33243 3.32881 15.01178 0.001738 0.004512 0.000937
6.38560 4.72054 15.13250 0.008049 -0.000201 0.011251
6.01674 7.99027 15.69268 0.062856 0.093354 0.226737
5.03153 6.76695 14.91846 -0.025372 0.006077 -0.003437
6.74891 6.89196 14.65979 0.089286 0.078658 -0.005714
7.74878 12.13928 15.85843 -0.021748 -0.018786 -0.108201
6.81900 12.24995 14.37096 -0.017017 -0.051594 0.108336
7.98006 10.92127 14.59274 -0.030963 0.020018 0.066113
3.19375 8.07253 16.18547 0.027875 0.017724 0.074864
1.74056 7.09202 16.13712 -0.017029 0.036499 0.008498
3.30933 6.33137 15.99115 0.006145 0.012135 -0.001002
0.76278 10.51853 15.82763 0.028950 0.024382 0.002157
1.10584 9.10755 14.95520 0.009759 -0.026433 0.010469
2.40464 9.86023 15.85192 -0.024053 -0.026683 0.099960
1.73058 12.12395 17.30657 -0.062683 -0.036488 -0.003808
3.47472 12.09704 17.02442 0.244602 -0.105411 0.019573
2.56739 13.61621 16.84453 0.002146 0.067170 -0.043691
-0.28626 13.42158 13.57776 -0.009609 -0.002111 0.005509
0.07869 12.38210 14.77938 -0.006744 -0.003892 0.005797
0.53623 14.04752 15.02722 0.015135 -0.002500 0.004489
1.90818 15.84662 15.44597 -0.001222 -0.001135 0.002653
0.83191 17.22389 15.64288 -0.001784 0.003019 0.000731
0.27735 15.61999 16.05912 0.000614 0.000093 -0.000413
4.80561 1.48861 15.01870 0.001068 0.006107 0.001764
3.88358 0.17450 15.76066 0.001075 0.000916 0.000177
2.54680 19.18877 15.42682 0.000020 0.000580 0.001160
1.13637 1.05765 15.29837 -0.001614 0.000959 0.003658
-1.34435 19.19621 14.07089 0.000323 0.001771 0.001930
2.53618 1.50077 14.52360 0.000597 -0.000107 0.002237
2.41856 4.64424 16.03650 -0.003033 0.001379 0.009899
1.43782 3.24031 15.72551 -0.004467 0.003058 0.000595
3.18489 3.17499 15.46375 0.003517 0.002994 0.004082
11.85093 3.86906 16.00162 -0.001536 0.004629 0.004197
10.59200 2.62719 16.21047 0.001134 0.000721 0.001514
-0.23546 2.31309 16.72901 -0.001782 0.000654 -0.000523
-0.22848 7.71515 15.99605 -0.006028 0.006229 0.005566
10.86510 6.70246 16.40797 0.003341 0.002002 0.003510
0.00321 5.98970 16.26549 0.011370 -0.002808 0.004980
-1.01960 11.16972 15.76166 0.000830 0.011648 0.008613
9.91351 10.41333 15.49903 -0.003916 0.005819 -0.002191
-1.10143 9.41702 15.57094 -0.000414 -0.003670 0.008112
-2.49063 17.93996 14.99445 0.000935 0.001432 0.000967
9.50919 16.36958 15.74347 0.001579 -0.001793 -0.004842
-1.29990 16.79430 15.45656 0.002790 0.001179 0.001714
7.23406 10.85078 23.26240 -0.327882 2.838378 -3.342899
-----------------------------------------------------------------------------------
total drift: -0.423676 -0.543512 -0.121608
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1166.9818717262 eV
energy without entropy= -1167.0211621665 energy(sigma->0) = -1166.99496854
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 2.0 %
volume of typ 2: 3.5 %
volume of typ 3: 0.8 %
volume of typ 4: 2.1 %
volume of typ 5: 0.6 %
volume of typ 6: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.716 0.823 0.199 1.738
2 0.688 0.903 0.293 1.884
3 0.744 0.901 0.064 1.708
4 0.746 0.906 0.061 1.712
5 0.743 0.896 0.063 1.702
6 0.743 0.897 0.064 1.704
7 0.754 0.888 0.062 1.704
8 0.837 0.705 0.030 1.571
9 0.742 0.911 0.063 1.716
10 0.759 0.882 0.064 1.705
11 0.730 0.812 0.231 1.773
12 0.739 0.895 0.063 1.697
13 0.746 0.903 0.064 1.713
14 0.834 0.705 0.030 1.569
15 0.744 0.901 0.063 1.709
16 0.844 0.698 0.031 1.573
17 0.750 0.901 0.064 1.715
18 0.744 0.907 0.062 1.713
19 0.761 0.880 0.067 1.708
20 0.744 0.890 0.064 1.698
21 0.755 0.886 0.064 1.705
22 0.844 0.698 0.031 1.572
23 0.842 0.696 0.029 1.568
24 0.759 0.884 0.061 1.704
25 0.759 0.898 0.062 1.719
26 0.752 0.887 0.065 1.704
27 0.839 0.703 0.030 1.572
28 0.761 0.881 0.063 1.705
29 0.981 1.149 9.971 12.101
30 0.999 0.865 10.016 11.880
31 1.090 0.844 9.947 11.881
32 1.077 0.806 9.982 11.866
33 0.993 0.885 10.028 11.906
34 1.032 1.012 9.995 12.039
35 0.991 1.124 9.972 12.087
36 0.980 0.932 10.045 11.957
37 1.089 0.847 9.946 11.881
38 1.017 1.079 9.979 12.075
39 0.994 1.122 9.974 12.090
40 0.996 1.137 9.971 12.104
41 1.040 0.814 10.003 11.858
42 1.091 0.846 9.947 11.884
43 1.049 0.815 9.997 11.861
44 0.993 1.129 9.973 12.095
45 0.998 1.124 9.975 12.096
46 1.013 1.104 9.974 12.091
47 0.966 0.880 10.057 11.904
48 1.088 0.850 9.946 11.885
49 0.966 0.962 10.048 11.977
50 1.088 0.851 9.946 11.886
51 0.990 1.132 9.972 12.094
52 0.987 1.141 9.971 12.099
53 1.016 0.904 10.000 11.920
54 1.093 0.845 9.947 11.885
55 0.989 0.905 10.041 11.935
56 1.090 0.845 9.946 11.881
57 0.993 1.123 9.974 12.090
58 1.002 1.106 9.975 12.083
59 1.022 0.845 10.024 11.891
60 0.998 0.832 10.043 11.874
61 1.093 0.845 9.946 11.884
62 1.008 1.109 9.974 12.091
63 1.086 0.850 9.945 11.880
64 1.089 0.846 9.946 11.881
65 1.245 2.941 0.003 4.190
66 1.243 2.943 0.002 4.188
67 1.249 2.917 0.003 4.169
68 1.252 2.885 0.004 4.141
69 1.248 2.911 0.003 4.162
70 1.251 2.919 0.003 4.173
71 1.247 2.915 0.003 4.165
72 1.246 2.902 0.003 4.151
73 1.261 2.822 0.003 4.086
74 1.244 2.921 0.003 4.168
75 1.246 2.912 0.003 4.160
76 1.248 2.950 0.004 4.202
77 1.261 2.869 0.004 4.134
78 1.254 2.864 0.003 4.120
79 1.249 2.908 0.002 4.160
80 1.249 2.909 0.004 4.163
81 1.252 2.921 0.004 4.177
82 1.259 2.838 0.003 4.100
83 1.262 2.912 0.006 4.179
84 1.254 2.893 0.003 4.150
85 1.249 2.899 0.003 4.151
86 1.245 2.924 0.003 4.172
87 1.258 2.863 0.004 4.126
88 1.249 2.921 0.003 4.173
89 1.243 2.936 0.002 4.181
90 1.252 2.869 0.004 4.125
91 1.249 2.887 0.003 4.139
92 1.259 2.829 0.003 4.091
93 1.248 2.883 0.003 4.134
94 1.250 2.876 0.003 4.130
95 1.249 2.925 0.003 4.177
96 1.252 2.878 0.003 4.132
97 1.248 2.909 0.004 4.161
98 1.247 2.927 0.003 4.177
99 1.243 2.938 0.004 4.184
100 1.241 2.923 0.002 4.166
101 1.263 2.799 0.008 4.070
102 0.462 0.636 0.305 1.403
103 0.472 0.633 0.288 1.393
104 0.468 0.595 0.221 1.285
105 0.489 0.599 0.258 1.346
106 0.468 0.605 0.271 1.344
107 0.472 0.630 0.282 1.384
108 0.467 0.582 0.251 1.299
109 0.468 0.609 0.276 1.353
110 0.434 0.565 0.257 1.256
111 0.434 0.577 0.269 1.280
112 0.431 0.490 0.212 1.133
113 0.428 0.602 0.318 1.348
114 0.454 0.551 0.235 1.239
115 0.391 0.510 0.241 1.141
116 0.481 0.527 0.179 1.187
117 0.395 0.508 0.238 1.142
118 0.457 0.589 0.266 1.312
119 0.481 0.602 0.261 1.344
120 0.425 0.566 0.271 1.261
121 0.461 0.601 0.268 1.330
122 0.467 0.599 0.258 1.324
123 0.469 0.582 0.247 1.298
124 0.461 0.599 0.267 1.327
125 0.423 0.552 0.253 1.228
126 0.678 1.663 0.026 2.367
127 0.674 1.509 0.016 2.199
128 0.674 1.492 0.017 2.183
129 0.675 1.477 0.017 2.169
130 0.670 1.487 0.016 2.172
131 0.678 1.504 0.017 2.199
132 0.674 1.489 0.016 2.179
133 0.673 1.496 0.016 2.185
134 0.673 1.488 0.016 2.177
135 0.676 1.487 0.017 2.181
136 0.673 1.512 0.015 2.200
137 0.676 1.479 0.017 2.171
138 0.675 1.489 0.017 2.180
139 0.675 1.511 0.016 2.203
140 0.673 1.489 0.016 2.178
141 0.678 1.523 0.016 2.216
142 0.676 1.479 0.017 2.172
143 0.673 1.494 0.016 2.183
144 0.674 1.519 0.015 2.207
145 0.674 1.497 0.017 2.187
146 0.673 1.483 0.016 2.172
147 0.675 1.487 0.017 2.178
148 0.676 1.492 0.017 2.185
149 0.680 1.474 0.017 2.172
150 0.162 0.003 0.000 0.165
151 0.190 0.004 0.000 0.194
152 0.174 0.004 0.000 0.178
153 0.160 0.006 0.000 0.167
154 0.158 0.003 0.000 0.161
155 0.160 0.002 0.000 0.162
156 0.158 0.002 0.000 0.161
157 0.164 0.002 0.000 0.167
158 0.162 0.002 0.000 0.164
159 0.164 0.002 0.000 0.166
160 0.165 0.002 0.000 0.167
161 0.163 0.002 0.000 0.165
162 0.163 0.002 0.000 0.165
163 0.161 0.002 0.000 0.164
164 0.161 0.002 0.000 0.163
165 0.162 0.002 0.000 0.164
166 0.164 0.002 0.000 0.166
167 0.162 0.002 0.000 0.164
168 0.162 0.002 0.000 0.164
169 0.162 0.002 0.000 0.164
170 0.163 0.002 0.000 0.165
171 0.163 0.002 0.000 0.165
172 0.161 0.002 0.000 0.163
173 0.162 0.002 0.000 0.165
174 0.163 0.002 0.000 0.165
175 0.163 0.002 0.000 0.165
176 0.162 0.002 0.000 0.165
177 0.161 0.002 0.000 0.163
178 0.164 0.002 0.000 0.166
179 0.163 0.002 0.000 0.166
180 0.164 0.002 0.000 0.166
181 0.154 0.002 0.000 0.157
182 0.162 0.003 0.000 0.165
183 0.157 0.002 0.000 0.159
184 0.162 0.002 0.000 0.164
185 0.163 0.002 0.000 0.166
186 0.164 0.002 0.000 0.166
187 0.163 0.002 0.000 0.166
188 0.163 0.002 0.000 0.165
189 0.163 0.002 0.000 0.166
190 0.160 0.002 0.000 0.162
191 0.158 0.002 0.000 0.160
192 0.162 0.002 0.000 0.164
193 0.162 0.002 0.000 0.164
194 0.159 0.002 0.000 0.162
195 0.163 0.002 0.000 0.165
196 0.151 0.003 0.000 0.154
197 0.157 0.002 0.000 0.160
198 0.162 0.003 0.000 0.165
199 0.163 0.002 0.000 0.166
200 0.163 0.002 0.000 0.166
201 0.162 0.002 0.000 0.165
202 0.163 0.002 0.000 0.165
203 0.161 0.002 0.000 0.164
204 0.162 0.002 0.000 0.165
205 0.156 0.002 0.000 0.159
206 0.157 0.002 0.000 0.160
207 0.158 0.002 0.000 0.161
208 0.162 0.002 0.000 0.165
209 0.165 0.002 0.000 0.167
210 0.164 0.002 0.000 0.166
211 0.164 0.002 0.000 0.166
212 0.162 0.002 0.000 0.164
213 0.161 0.002 0.000 0.163
214 0.163 0.002 0.000 0.165
215 0.163 0.002 0.000 0.165
216 0.162 0.002 0.000 0.164
217 0.164 0.002 0.000 0.166
218 0.162 0.002 0.000 0.165
219 0.165 0.002 0.000 0.168
220 0.163 0.002 0.000 0.165
221 0.161 0.002 0.000 0.164
222 0.162 0.002 0.000 0.165
223 0.141 0.004 0.000 0.145
--------------------------------------------------
tot 143.71 215.59 368.24 727.53
total amount of memory used by VASP MPI-rank0 2095703. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 30566. kBytes
fftplans : 136567. kBytes
grid : 387219. kBytes
one-center: 3468. kBytes
wavefun : 1507883. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 3025.480
User time (sec): 2564.687
System time (sec): 460.793
Elapsed time (sec): 3024.823
Maximum memory used (kb): 3073252.
Average memory used (kb): N/A
Minor page faults: 991765
Major page faults: 0
Voluntary context switches: 38746