vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.09.29 23:24:00
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Zr_sv 04Jan2005
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE Zr_sv 04Jan2005
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
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
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 N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Sn_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.60 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.129 12.107 0.22E-04 0.16E-04 0.41E-07
0 10 10.129 9.948 0.28E-04 0.32E-04 0.88E-07
1 9 10.129 3.563 0.30E-04 0.37E-04 0.43E-07
1 9 10.129 4.524 0.45E-03 0.38E-03 0.34E-06
2 9 10.129 87.261 0.10E-03 0.10E-03 0.15E-06
2 9 10.129 70.950 0.99E-04 0.10E-03 0.15E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-06
PAW_PBE Zr_sv 04Jan2005 :
energy of atom 1 EATOM=-1284.2219
kinetic energy error for atom= 0.0075 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE Sn_d 06Sep2000 :
energy of atom 3 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (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 0.083 0.085 0.217- 144 2.29 128 2.29 96 2.29 80 2.29 73 2.29 49 3.24 17 3.24 9 3.24
25 3.24 72 3.24 24 3.24 56 3.24 8 3.24
2 0.243 0.250 0.783- 74 2.18 79 2.25 87 2.27 111 2.35 103 2.37 145 2.60 39 3.02 50 3.19
7 3.21 15 3.22 18 3.23 31 3.24 10 3.29
3 0.083 0.085 0.379- 142 2.29 126 2.29 94 2.29 78 2.29 73 2.29 75 2.29 19 3.24 51 3.24
27 3.24 11 3.24 70 3.24 72 3.24 22 3.24 24 3.24 54 3.24 56 3.24
4 0.249 0.252 0.621- 77 2.29 85 2.29 101 2.29 109 2.29 76 2.29 74 2.39 28 3.24 52 3.24
12 3.24 20 3.24 37 3.24 5 3.24 13 3.24 29 3.24 15 3.25 7 3.26
5 0.083 0.085 0.540- 140 2.29 124 2.29 92 2.29 76 2.29 77 2.29 75 2.29 21 3.24 53 3.24
29 3.24 13 3.24 68 3.24 20 3.24 52 3.24 4 3.24 70 3.24 22 3.24
6 0.249 0.252 0.459- 75 2.29 83 2.29 99 2.29 107 2.29 78 2.29 76 2.29 30 3.24 54 3.24
14 3.24 22 3.24 35 3.24 11 3.24 27 3.24 3 3.24 37 3.24 29 3.24
7 0.080 0.084 0.702- 138 2.26 122 2.28 90 2.28 74 2.29 77 2.29 79 2.40 66 3.18 23 3.19
18 3.19 50 3.20 2 3.21 55 3.22 68 3.22 52 3.23 15 3.24 20 3.24
8 0.249 0.252 0.298- 73 2.29 81 2.29 97 2.29 105 2.29 80 2.29 78 2.29 32 3.24 56 3.24
16 3.24 24 3.24 35 3.24 11 3.24 1 3.24 3 3.24 25 3.24 27 3.24
9 0.083 0.418 0.217- 136 2.29 128 2.29 88 2.29 80 2.29 81 2.29 57 3.24 17 3.24 1 3.24
33 3.24 64 3.24 56 3.24 16 3.24 8 3.24
10 0.246 0.589 0.781- 82 2.17 119 2.25 95 2.26 111 2.28 87 2.30 145 2.58 18 3.19 23 3.20
58 3.21 15 3.23 47 3.23 2 3.29 34 3.29
11 0.083 0.418 0.379- 134 2.29 126 2.29 86 2.29 78 2.29 83 2.29 81 2.29 19 3.24 59 3.24
35 3.24 3 3.24 62 3.24 64 3.24 16 3.24 54 3.24 56 3.24 14 3.24
12 0.249 0.585 0.621- 85 2.29 109 2.29 93 2.29 117 2.29 84 2.29 82 2.36 4 3.24 36 3.24
60 3.24 20 3.24 37 3.24 13 3.24 45 3.24 21 3.24 47 3.24 23 3.25
13 0.083 0.418 0.540- 132 2.29 124 2.29 84 2.29 76 2.29 85 2.29 83 2.29 21 3.24 61 3.24
37 3.24 5 3.24 60 3.24 12 3.24 52 3.24 4 3.24 62 3.24 54 3.24
14 0.249 0.585 0.459- 83 2.29 107 2.29 91 2.29 115 2.29 86 2.29 84 2.29 6 3.24 38 3.24
62 3.24 22 3.24 11 3.24 35 3.24 43 3.24 19 3.24 37 3.24 13 3.24
15 0.079 0.418 0.702- 122 2.28 130 2.28 85 2.29 74 2.31 82 2.32 87 2.38 58 3.16 50 3.16
63 3.18 52 3.22 60 3.22 2 3.22 10 3.23 7 3.24 4 3.25 12 3.25
16 0.249 0.585 0.298- 81 2.29 105 2.29 89 2.29 113 2.29 88 2.29 86 2.29 8 3.24 40 3.24
64 3.24 24 3.24 11 3.24 9 3.24 33 3.24 35 3.24 43 3.24 17 3.24
17 0.083 0.752 0.217- 136 2.29 144 2.29 88 2.29 96 2.29 89 2.29 65 3.24 1 3.24 9 3.24
41 3.24 72 3.24 64 3.24 24 3.24 16 3.24
18 0.248 0.918 0.781- 90 2.17 95 2.28 119 2.29 79 2.31 103 2.38 31 3.17 47 3.19 23 3.19
7 3.19 10 3.19 66 3.22 2 3.23 42 3.24
19 0.083 0.752 0.379- 134 2.29 142 2.29 86 2.29 94 2.29 91 2.29 89 2.29 3 3.24 11 3.24
67 3.24 43 3.24 70 3.24 72 3.24 64 3.24 62 3.24 14 3.24 16 3.24
20 0.249 0.918 0.621- 77 2.29 101 2.29 93 2.29 117 2.29 92 2.29 90 2.34 47 3.20 23 3.22
44 3.24 4 3.24 68 3.24 12 3.24 29 3.24 5 3.24 21 3.24 45 3.24
21 0.083 0.752 0.540- 132 2.29 140 2.29 84 2.29 92 2.29 93 2.29 91 2.29 5 3.24 13 3.24
69 3.24 45 3.24 68 3.24 60 3.24 12 3.24 20 3.24 62 3.24 70 3.24
22 0.249 0.918 0.459- 75 2.29 99 2.29 91 2.29 115 2.29 94 2.29 92 2.29 6 3.24 46 3.24
70 3.24 14 3.24 3 3.24 27 3.24 19 3.24 43 3.24 29 3.24 5 3.24
23 0.081 0.755 0.702- 138 2.27 93 2.28 90 2.28 130 2.29 82 2.29 95 2.40 66 3.18 18 3.19
58 3.19 7 3.19 71 3.20 10 3.20 68 3.20 20 3.22 60 3.24 47 3.25
24 0.249 0.918 0.298- 73 2.29 97 2.29 89 2.29 113 2.29 94 2.29 96 2.29 8 3.24 48 3.24
72 3.24 16 3.24 1 3.24 3 3.24 25 3.24 27 3.24 17 3.24 19 3.24
25 0.416 0.085 0.217- 120 2.29 104 2.29 96 2.29 80 2.29 97 2.29 49 3.24 41 3.24 33 3.24
1 3.24 48 3.24 32 3.24 24 3.24 8 3.24
26 0.581 0.128 0.834- 103 1.98 127 2.02 42 2.64 39 2.74
27 0.416 0.085 0.379- 118 2.29 102 2.29 94 2.29 78 2.29 97 2.29 99 2.29 43 3.24 51 3.24
3 3.24 35 3.24 48 3.24 46 3.24 32 3.24 22 3.24 24 3.24 30 3.24
28 0.583 0.252 0.621- 101 2.29 109 2.29 125 2.29 133 2.29 100 2.29 98 2.29 4 3.24 36 3.24
44 3.24 52 3.24 29 3.24 37 3.24 53 3.24 61 3.24 63 3.24 31 3.27
29 0.416 0.085 0.540- 116 2.29 100 2.29 92 2.29 76 2.29 101 2.29 99 2.29 45 3.24 53 3.24
5 3.24 37 3.24 44 3.24 20 3.24 28 3.24 4 3.24 46 3.24 30 3.24
30 0.583 0.252 0.459- 99 2.29 107 2.29 123 2.29 131 2.29 102 2.29 100 2.29 6 3.24 38 3.24
46 3.24 54 3.24 35 3.24 27 3.24 51 3.24 59 3.24 37 3.24 29 3.24
31 0.418 0.083 0.703- 114 2.27 90 2.29 98 2.30 74 2.32 101 2.33 103 2.51 39 2.98 18 3.17
47 3.18 42 3.18 55 3.22 2 3.24 44 3.25 20 3.26 28 3.27 7 3.28
32 0.583 0.252 0.298- 97 2.29 105 2.29 121 2.29 129 2.29 104 2.29 102 2.29 8 3.24 40 3.24
48 3.24 56 3.24 27 3.24 33 3.24 35 3.24 25 3.24 57 3.24 59 3.24
33 0.416 0.418 0.217- 112 2.29 104 2.29 88 2.29 80 2.29 105 2.29 57 3.24 41 3.24 25 3.24
9 3.24 40 3.24 16 3.24 32 3.24 8 3.24
34 0.585 0.589 0.781- 106 2.17 143 2.24 135 2.28 119 2.28 111 2.33 145 2.58 39 2.81 42 3.08
71 3.20 58 3.21 47 3.22 63 3.22 10 3.29
35 0.416 0.418 0.379- 110 2.29 102 2.29 86 2.29 78 2.29 107 2.29 105 2.29 43 3.24 59 3.24
11 3.24 27 3.24 38 3.24 40 3.24 30 3.24 32 3.24 16 3.24 14 3.24
36 0.583 0.585 0.621- 109 2.29 117 2.29 133 2.29 141 2.29 108 2.29 106 2.34 12 3.24 28 3.24
44 3.24 60 3.24 37 3.24 45 3.24 61 3.24 69 3.24 63 3.24 71 3.25
37 0.416 0.418 0.540- 108 2.29 100 2.29 84 2.29 76 2.29 109 2.29 107 2.29 45 3.24 61 3.24
13 3.24 29 3.24 36 3.24 12 3.24 28 3.24 4 3.24 38 3.24 14 3.24
38 0.583 0.585 0.459- 107 2.29 115 2.29 131 2.29 139 2.29 110 2.29 108 2.29 14 3.24 30 3.24
46 3.24 62 3.24 35 3.24 59 3.24 43 3.24 67 3.24 37 3.24 45 3.24
39 0.542 0.309 0.761- 145 1.72 98 1.80 111 1.82 135 2.42 103 2.60 26 2.74 34 2.81 63 2.84
31 2.98 2 3.02 55 3.37
40 0.583 0.585 0.298- 105 2.29 113 2.29 129 2.29 137 2.29 112 2.29 110 2.29 16 3.24 32 3.24
48 3.24 64 3.24 33 3.24 35 3.24 59 3.24 43 3.24 41 3.24 57 3.24
41 0.416 0.752 0.217- 112 2.29 120 2.29 88 2.29 96 2.29 113 2.29 65 3.24 25 3.24 33 3.24
17 3.24 40 3.24 48 3.24 16 3.24 24 3.24
42 0.582 0.906 0.780- 114 2.21 119 2.24 143 2.25 127 2.34 103 2.36 26 2.64 34 3.08 47 3.11
71 3.13 31 3.18 55 3.19 18 3.24 66 3.25
43 0.416 0.752 0.379- 110 2.29 118 2.29 86 2.29 94 2.29 115 2.29 113 2.29 27 3.24 35 3.24
67 3.24 19 3.24 48 3.24 38 3.24 40 3.24 46 3.24 14 3.24 22 3.24
44 0.583 0.918 0.621- 114 2.27 101 2.29 117 2.29 125 2.29 141 2.29 116 2.29 47 3.21 71 3.22
20 3.24 28 3.24 68 3.24 36 3.24 29 3.24 45 3.24 53 3.24 69 3.24
45 0.416 0.752 0.540- 108 2.29 116 2.29 84 2.29 92 2.29 117 2.29 115 2.29 29 3.24 37 3.24
69 3.24 21 3.24 44 3.24 36 3.24 12 3.24 20 3.24 46 3.24 38 3.24
46 0.583 0.918 0.459- 99 2.29 115 2.29 123 2.29 139 2.29 118 2.29 116 2.29 22 3.24 30 3.24
38 3.24 70 3.24 27 3.24 51 3.24 43 3.24 67 3.24 29 3.24 45 3.24
47 0.415 0.755 0.701- 117 2.27 90 2.28 114 2.28 106 2.31 82 2.31 119 2.35 42 3.11 31 3.18
18 3.19 20 3.20 44 3.21 34 3.22 10 3.23 12 3.24 23 3.25 36 3.25
48 0.583 0.918 0.298- 97 2.29 113 2.29 121 2.29 137 2.29 118 2.29 120 2.29 24 3.24 32 3.24
40 3.24 72 3.24 27 3.24 25 3.24 51 3.24 41 3.24 43 3.24 49 3.24
49 0.749 0.085 0.217- 120 2.29 144 2.29 128 2.29 104 2.29 121 2.29 65 3.24 1 3.24 25 3.24
57 3.24 72 3.24 48 3.24 32 3.24 56 3.24
50 0.915 0.254 0.781- 122 2.18 87 2.27 135 2.30 79 2.30 127 2.37 15 3.16 55 3.17 63 3.17
2 3.19 7 3.20 58 3.21 66 3.26
51 0.749 0.085 0.379- 118 2.29 142 2.29 126 2.29 102 2.29 121 2.29 123 2.29 3 3.24 27 3.24
67 3.24 59 3.24 70 3.24 72 3.24 46 3.24 48 3.24 54 3.24 56 3.24
52 0.916 0.252 0.621- 77 2.29 85 2.29 125 2.29 133 2.29 124 2.29 122 2.33 63 3.21 15 3.22
7 3.23 60 3.24 4 3.24 68 3.24 28 3.24 13 3.24 5 3.24 53 3.24
53 0.749 0.085 0.540- 116 2.29 140 2.29 124 2.29 100 2.29 125 2.29 123 2.29 5 3.24 29 3.24
69 3.24 61 3.24 68 3.24 44 3.24 52 3.24 28 3.24 46 3.24 70 3.24
54 0.916 0.252 0.459- 75 2.29 83 2.29 123 2.29 131 2.29 126 2.29 124 2.29 6 3.24 62 3.24
70 3.24 30 3.24 11 3.24 3 3.24 51 3.24 59 3.24 13 3.24 5 3.24
55 0.749 0.084 0.704- 114 2.27 138 2.27 98 2.28 122 2.29 125 2.35 127 2.44 66 3.16 50 3.17
42 3.19 71 3.20 31 3.22 7 3.22 63 3.25 44 3.27 68 3.27 28 3.28
56 0.916 0.252 0.298- 73 2.29 81 2.29 121 2.29 129 2.29 128 2.29 126 2.29 8 3.24 64 3.24
72 3.24 32 3.24 1 3.24 9 3.24 11 3.24 3 3.24 49 3.24 51 3.24
57 0.749 0.418 0.217- 112 2.29 136 2.29 128 2.29 104 2.29 129 2.29 65 3.24 9 3.24 33 3.24
49 3.24 40 3.24 64 3.24 56 3.24 32 3.24
58 0.915 0.585 0.779- 130 2.16 135 2.23 143 2.26 87 2.29 95 2.31 15 3.16 63 3.16 71 3.19
23 3.19 34 3.21 10 3.21 50 3.21 66 3.24
59 0.749 0.418 0.379- 110 2.29 134 2.29 126 2.29 102 2.29 131 2.29 129 2.29 11 3.24 35 3.24
67 3.24 51 3.24 64 3.24 40 3.24 38 3.24 62 3.24 32 3.24 54 3.24
60 0.916 0.585 0.621- 85 2.29 93 2.29 133 2.29 141 2.29 132 2.29 130 2.32 63 3.21 15 3.22
71 3.23 23 3.24 12 3.24 52 3.24 68 3.24 36 3.24 13 3.24 61 3.24
61 0.749 0.418 0.540- 108 2.29 132 2.29 124 2.29 100 2.29 133 2.29 131 2.29 13 3.24 37 3.24
69 3.24 53 3.24 60 3.24 36 3.24 52 3.24 28 3.24 62 3.24 38 3.24
62 0.916 0.585 0.459- 83 2.29 91 2.29 131 2.29 139 2.29 134 2.29 132 2.29 14 3.24 54 3.24
38 3.24 70 3.24 11 3.24 59 3.24 19 3.24 67 3.24 13 3.24 21 3.24
63 0.752 0.418 0.701- 133 2.27 122 2.28 130 2.29 98 2.30 106 2.31 135 2.36 39 2.84 58 3.16
50 3.17 15 3.18 52 3.21 60 3.21 34 3.22 28 3.24 36 3.24 55 3.25
64 0.916 0.585 0.298- 81 2.29 89 2.29 129 2.29 137 2.29 136 2.29 134 2.29 16 3.24 56 3.24
40 3.24 72 3.24 9 3.24 11 3.24 59 3.24 17 3.24 19 3.24 57 3.24
65 0.749 0.752 0.217- 112 2.29 120 2.29 136 2.29 144 2.29 137 2.29 41 3.24 49 3.24 57 3.24
17 3.24 48 3.24 64 3.24 72 3.24 40 3.24
66 0.917 0.918 0.781- 138 2.18 95 2.27 79 2.29 143 2.30 127 2.38 55 3.16 7 3.18 23 3.18
71 3.19 18 3.22 58 3.24 42 3.25 50 3.26
67 0.749 0.752 0.379- 110 2.29 118 2.29 134 2.29 142 2.29 139 2.29 137 2.29 51 3.24 59 3.24
19 3.24 43 3.24 70 3.24 72 3.24 46 3.24 48 3.24 40 3.24 38 3.24
68 0.916 0.918 0.621- 77 2.29 93 2.29 125 2.29 141 2.29 140 2.29 138 2.34 71 3.20 23 3.20
7 3.22 52 3.24 20 3.24 60 3.24 44 3.24 5 3.24 21 3.24 53 3.24
69 0.749 0.752 0.540- 108 2.29 116 2.29 132 2.29 140 2.29 141 2.29 139 2.29 53 3.24 61 3.24
21 3.24 45 3.24 36 3.24 68 3.24 44 3.24 60 3.24 46 3.24 70 3.24
70 0.916 0.918 0.459- 75 2.29 91 2.29 123 2.29 139 2.29 142 2.29 140 2.29 22 3.24 54 3.24
46 3.24 62 3.24 3 3.24 19 3.24 51 3.24 67 3.24 5 3.24 53 3.24
71 0.751 0.755 0.701- 138 2.26 141 2.27 114 2.27 130 2.29 106 2.30 143 2.37 42 3.13 58 3.19
66 3.19 55 3.20 68 3.20 23 3.20 34 3.20 44 3.22 60 3.23 36 3.25
72 0.916 0.918 0.298- 73 2.29 89 2.29 121 2.29 137 2.29 142 2.29 144 2.29 24 3.24 56 3.24
48 3.24 64 3.24 1 3.24 3 3.24 17 3.24 19 3.24 49 3.24 51 3.24
73 0.083 0.085 0.298- 72 2.29 56 2.29 24 2.29 8 2.29 1 2.29 3 2.29
74 0.247 0.250 0.706- 2 2.18 7 2.29 15 2.31 31 2.32 4 2.39 145 2.53
75 0.083 0.085 0.459- 70 2.29 54 2.29 22 2.29 6 2.29 3 2.29 5 2.29
76 0.249 0.252 0.540- 5 2.29 13 2.29 29 2.29 37 2.29 4 2.29 6 2.29
77 0.083 0.085 0.621- 68 2.29 52 2.29 20 2.29 4 2.29 5 2.29 7 2.29
78 0.249 0.252 0.379- 3 2.29 11 2.29 27 2.29 35 2.29 8 2.29 6 2.29
79 0.081 0.086 0.787- 2 2.25 66 2.29 50 2.30 18 2.31 7 2.40
80 0.249 0.252 0.217- 1 2.29 9 2.29 25 2.29 33 2.29 8 2.29
81 0.083 0.418 0.298- 64 2.29 56 2.29 16 2.29 8 2.29 11 2.29 9 2.29
82 0.247 0.587 0.705- 10 2.17 23 2.29 47 2.31 15 2.32 12 2.36 145 2.54
83 0.083 0.418 0.459- 62 2.29 54 2.29 14 2.29 6 2.29 11 2.29 13 2.29
84 0.249 0.585 0.540- 13 2.29 37 2.29 21 2.29 45 2.29 12 2.29 14 2.29
85 0.083 0.418 0.621- 15 2.29 60 2.29 52 2.29 12 2.29 4 2.29 13 2.29
86 0.249 0.585 0.379- 11 2.29 35 2.29 19 2.29 43 2.29 16 2.29 14 2.29
87 0.081 0.418 0.786- 2 2.27 50 2.27 58 2.29 10 2.30 15 2.38
88 0.249 0.585 0.217- 9 2.29 33 2.29 17 2.29 41 2.29 16 2.29
89 0.083 0.752 0.298- 64 2.29 72 2.29 16 2.29 24 2.29 19 2.29 17 2.29
90 0.248 0.920 0.704- 18 2.17 47 2.28 23 2.28 7 2.28 31 2.29 20 2.34
91 0.083 0.752 0.459- 62 2.29 70 2.29 14 2.29 22 2.29 19 2.29 21 2.29
92 0.249 0.918 0.540- 5 2.29 29 2.29 21 2.29 45 2.29 20 2.29 22 2.29
93 0.083 0.752 0.621- 23 2.28 60 2.29 68 2.29 20 2.29 12 2.29 21 2.29
94 0.249 0.918 0.379- 3 2.29 27 2.29 19 2.29 43 2.29 22 2.29 24 2.29
95 0.082 0.754 0.786- 10 2.26 66 2.27 18 2.28 58 2.31 23 2.40
96 0.249 0.918 0.217- 1 2.29 25 2.29 17 2.29 41 2.29 24 2.29
97 0.416 0.085 0.298- 48 2.29 32 2.29 24 2.29 8 2.29 25 2.29 27 2.29
98 0.584 0.251 0.702- 39 1.80 55 2.28 28 2.29 31 2.30 63 2.30 145 2.58
99 0.416 0.085 0.459- 46 2.29 30 2.29 22 2.29 6 2.29 27 2.29 29 2.29
100 0.583 0.252 0.540- 29 2.29 37 2.29 53 2.29 61 2.29 28 2.29 30 2.29
101 0.416 0.085 0.621- 44 2.29 28 2.29 20 2.29 4 2.29 29 2.29 31 2.33
102 0.583 0.252 0.379- 27 2.29 35 2.29 51 2.29 59 2.29 32 2.29 30 2.29
103 0.423 0.086 0.792- 26 1.98 42 2.36 2 2.37 18 2.38 31 2.51 39 2.60
104 0.583 0.252 0.217- 25 2.29 33 2.29 49 2.29 57 2.29 32 2.29
105 0.416 0.418 0.298- 40 2.29 32 2.29 16 2.29 8 2.29 35 2.29 33 2.29
106 0.584 0.588 0.704- 34 2.17 71 2.30 47 2.31 63 2.31 36 2.34 145 2.56
107 0.416 0.418 0.459- 38 2.29 30 2.29 14 2.29 6 2.29 35 2.29 37 2.29
108 0.583 0.585 0.540- 37 2.29 45 2.29 61 2.29 69 2.29 36 2.29 38 2.29
109 0.416 0.418 0.621- 36 2.29 28 2.29 12 2.29 4 2.29 37 2.29
110 0.583 0.585 0.379- 35 2.29 43 2.29 59 2.29 67 2.29 40 2.29 38 2.29
111 0.412 0.423 0.785- 145 1.21 39 1.82 10 2.28 34 2.33 2 2.35
112 0.583 0.585 0.217- 33 2.29 41 2.29 57 2.29 65 2.29 40 2.29
113 0.416 0.752 0.298- 40 2.29 48 2.29 16 2.29 24 2.29 43 2.29 41 2.29
114 0.584 0.918 0.701- 42 2.21 55 2.27 71 2.27 31 2.27 44 2.27 47 2.28
115 0.416 0.752 0.459- 38 2.29 46 2.29 14 2.29 22 2.29 43 2.29 45 2.29
116 0.583 0.918 0.540- 29 2.29 45 2.29 53 2.29 69 2.29 44 2.29 46 2.29
117 0.416 0.752 0.621- 47 2.27 44 2.29 36 2.29 20 2.29 12 2.29 45 2.29
118 0.583 0.918 0.379- 27 2.29 43 2.29 51 2.29 67 2.29 46 2.29 48 2.29
119 0.413 0.749 0.784- 42 2.24 10 2.25 34 2.28 18 2.29 47 2.35
120 0.583 0.918 0.217- 25 2.29 41 2.29 49 2.29 65 2.29 48 2.29
121 0.749 0.085 0.298- 48 2.29 72 2.29 56 2.29 32 2.29 49 2.29 51 2.29
122 0.915 0.250 0.704- 50 2.18 63 2.28 7 2.28 15 2.28 55 2.29 52 2.33
123 0.749 0.085 0.459- 46 2.29 70 2.29 54 2.29 30 2.29 51 2.29 53 2.29
124 0.916 0.252 0.540- 5 2.29 13 2.29 53 2.29 61 2.29 52 2.29 54 2.29
125 0.749 0.085 0.621- 44 2.29 68 2.29 52 2.29 28 2.29 53 2.29 55 2.35
126 0.916 0.252 0.379- 3 2.29 11 2.29 51 2.29 59 2.29 56 2.29 54 2.29
127 0.740 0.086 0.790- 26 2.02 42 2.34 50 2.37 66 2.38 55 2.44
128 0.916 0.252 0.217- 1 2.29 9 2.29 49 2.29 57 2.29 56 2.29
129 0.749 0.418 0.298- 40 2.29 64 2.29 56 2.29 32 2.29 59 2.29 57 2.29
130 0.916 0.587 0.703- 58 2.16 15 2.28 63 2.29 71 2.29 23 2.29 60 2.32
131 0.749 0.418 0.459- 38 2.29 62 2.29 54 2.29 30 2.29 59 2.29 61 2.29
132 0.916 0.585 0.540- 13 2.29 21 2.29 61 2.29 69 2.29 60 2.29 62 2.29
133 0.749 0.418 0.621- 63 2.27 60 2.29 36 2.29 28 2.29 52 2.29 61 2.29
134 0.916 0.585 0.379- 11 2.29 19 2.29 59 2.29 67 2.29 64 2.29 62 2.29
135 0.751 0.424 0.785- 58 2.23 34 2.28 50 2.30 63 2.36 39 2.42
136 0.916 0.585 0.217- 9 2.29 17 2.29 57 2.29 65 2.29 64 2.29
137 0.749 0.752 0.298- 40 2.29 48 2.29 64 2.29 72 2.29 67 2.29 65 2.29
138 0.915 0.919 0.704- 66 2.18 71 2.26 7 2.26 23 2.27 55 2.27 68 2.34
139 0.749 0.752 0.459- 38 2.29 46 2.29 62 2.29 70 2.29 67 2.29 69 2.29
140 0.916 0.918 0.540- 5 2.29 21 2.29 53 2.29 69 2.29 68 2.29 70 2.29
141 0.749 0.752 0.621- 71 2.27 44 2.29 60 2.29 68 2.29 36 2.29 69 2.29
142 0.916 0.918 0.379- 3 2.29 19 2.29 51 2.29 67 2.29 70 2.29 72 2.29
143 0.751 0.749 0.785- 34 2.24 42 2.25 58 2.26 66 2.30 71 2.37
144 0.916 0.918 0.217- 1 2.29 17 2.29 49 2.29 65 2.29 72 2.29
145 0.414 0.419 0.742- 111 1.21 39 1.72 74 2.53 82 2.54 106 2.56 10 2.58 98 2.58 34 2.58
2 2.60
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7103400000
C/A-ratio = 2.9154488926
Lattice vectors:
A1 = ( 9.7103400000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7103400000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 28.3100000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2669.3698
direct lattice vectors reciprocal lattice vectors
9.710340000 0.000000000 0.000000000 0.102983006 0.000000000 0.000000000
0.000000000 9.710340000 0.000000000 0.000000000 0.102983006 0.000000000
0.000000000 0.000000000 28.310000000 0.000000000 0.000000000 0.035323207
length of vectors
9.710340000 9.710340000 28.310000000 0.102983006 0.102983006 0.035323207
position of ions in fractional coordinates (direct lattice)
0.082662390 0.085034790 0.216908460
0.243458330 0.250334150 0.782608810
0.082662390 0.085034790 0.378600440
0.249329060 0.251701460 0.621138420
0.082662390 0.085034790 0.540292430
0.249329060 0.251701460 0.459446430
0.080190640 0.083666550 0.702100210
0.249329060 0.251701460 0.297754450
0.082662390 0.418368130 0.216908460
0.245850950 0.588983110 0.781231580
0.082662390 0.418368130 0.378600440
0.249329060 0.585034790 0.621138420
0.082662390 0.418368130 0.540292430
0.249329060 0.585034790 0.459446430
0.079494090 0.417561620 0.701885570
0.249329060 0.585034790 0.297754450
0.082662390 0.751701460 0.216908460
0.248289200 0.917919480 0.780673810
0.082662390 0.751701460 0.378600440
0.249329060 0.918368130 0.621138420
0.082662390 0.751701460 0.540292430
0.249329060 0.918368130 0.459446430
0.080889430 0.755072170 0.701561630
0.249329060 0.918368130 0.297754450
0.415995730 0.085034790 0.216908460
0.581086750 0.127629060 0.833901490
0.415995730 0.085034790 0.378600440
0.582662390 0.251701460 0.621138420
0.415995730 0.085034790 0.540292430
0.582662390 0.251701460 0.459446430
0.417612480 0.082930920 0.703473690
0.582662390 0.251701460 0.297754450
0.415995730 0.418368130 0.216908460
0.584954680 0.589040620 0.780607810
0.415995730 0.418368130 0.378600440
0.582662390 0.585034790 0.621138420
0.415995730 0.418368130 0.540292430
0.582662390 0.585034790 0.459446430
0.542154300 0.308570180 0.760617420
0.582662390 0.585034790 0.297754450
0.415995730 0.751701460 0.216908460
0.582042090 0.906348770 0.779544440
0.415995730 0.751701460 0.378600440
0.582662390 0.918368130 0.621138420
0.415995730 0.751701460 0.540292430
0.582662390 0.918368130 0.459446430
0.415256810 0.755467950 0.701383650
0.582662390 0.918368130 0.297754450
0.749329060 0.085034790 0.216908460
0.915272350 0.254265610 0.780553520
0.749329060 0.085034790 0.378600440
0.915995730 0.251701460 0.621138420
0.749329060 0.085034790 0.540292430
0.915995730 0.251701460 0.459446430
0.748800660 0.083866350 0.703970620
0.915995730 0.251701460 0.297754450
0.749329060 0.418368130 0.216908460
0.915213820 0.585018310 0.779374340
0.749329060 0.418368130 0.378600440
0.915995730 0.585034790 0.621138420
0.749329060 0.418368130 0.540292430
0.915995730 0.585034790 0.459446430
0.751812610 0.418316470 0.701412470
0.915995730 0.585034790 0.297754450
0.749329060 0.751701460 0.216908460
0.916511920 0.918313390 0.780920240
0.749329060 0.751701460 0.378600440
0.915995730 0.918368130 0.621138420
0.749329060 0.751701460 0.540292430
0.915995730 0.918368130 0.459446430
0.751244140 0.754772160 0.701223730
0.915995730 0.918368130 0.297754450
0.082662390 0.085034790 0.297754450
0.247318660 0.249698440 0.705720250
0.082662390 0.085034790 0.459446430
0.249329060 0.251701460 0.540292430
0.082662390 0.085034790 0.621138420
0.249329060 0.251701460 0.378600440
0.081255390 0.085725630 0.786916300
0.249329060 0.251701460 0.216908460
0.082662390 0.418368130 0.297754450
0.246865950 0.587151160 0.704660300
0.082662390 0.418368130 0.459446430
0.249329060 0.585034790 0.540292430
0.082662390 0.418368130 0.621138420
0.249329060 0.585034790 0.378600440
0.081488500 0.418356080 0.785938960
0.249329060 0.585034790 0.216908460
0.082662390 0.751701460 0.297754450
0.248085040 0.919563680 0.703963210
0.082662390 0.751701460 0.459446430
0.249329060 0.918368130 0.540292430
0.082662390 0.751701460 0.621138420
0.249329060 0.918368130 0.378600440
0.081766490 0.753882810 0.786346150
0.249329060 0.918368130 0.216908460
0.415995730 0.085034790 0.297754450
0.584222780 0.251018330 0.702079340
0.415995730 0.085034790 0.459446430
0.582662390 0.251701460 0.540292430
0.415995730 0.085034790 0.621138420
0.582662390 0.251701460 0.378600440
0.422857410 0.086379660 0.791965250
0.582662390 0.251701460 0.216908460
0.415995730 0.418368130 0.297754450
0.584067410 0.587529330 0.703891300
0.415995730 0.418368130 0.459446430
0.582662390 0.585034790 0.540292430
0.415995730 0.418368130 0.621138420
0.582662390 0.585034790 0.378600440
0.412353100 0.423412940 0.784916370
0.582662390 0.585034790 0.216908460
0.415995730 0.751701460 0.297754450
0.584032300 0.918435440 0.701475450
0.415995730 0.751701460 0.459446430
0.582662390 0.918368130 0.540292430
0.415995730 0.751701460 0.621138420
0.582662390 0.918368130 0.378600440
0.413078020 0.749272660 0.784433270
0.582662390 0.918368130 0.216908460
0.749329060 0.085034790 0.297754450
0.915201800 0.250268420 0.703579810
0.749329060 0.085034790 0.459446430
0.915995730 0.251701460 0.540292430
0.749329060 0.085034790 0.621138420
0.915995730 0.251701460 0.378600440
0.739904010 0.086257350 0.790256010
0.915995730 0.251701460 0.216908460
0.749329060 0.418368130 0.297754450
0.916145550 0.586794690 0.703112090
0.749329060 0.418368130 0.459446430
0.915995730 0.585034790 0.540292430
0.749329060 0.418368130 0.621138420
0.915995730 0.585034790 0.378600440
0.751441510 0.424162020 0.784907000
0.915995730 0.585034790 0.216908460
0.749329060 0.751701460 0.297754450
0.915439190 0.919413070 0.703850190
0.749329060 0.751701460 0.459446430
0.915995730 0.918368130 0.540292430
0.749329060 0.751701460 0.621138420
0.915995730 0.918368130 0.378600440
0.751074430 0.749121220 0.784959540
0.915995730 0.918368130 0.216908460
0.414322510 0.418782090 0.742105120
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.051492 0.000000 0.000000 1.000000
0.000000 0.051492 0.000000 1.000000
0.051492 0.051492 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 744
number of dos NEDOS = 301 number of ions NIONS = 145
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 322560
max r-space proj IRMAX = 2317 max aug-charges IRDMAX= 5595
dimension x,y,z NGX = 48 NGY = 48 NGZ = 140
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 280
support grid NGXF= 96 NGYF= 96 NGZF= 280
ions per type = 72 72 1
NGX,Y,Z is equivalent to a cutoff of 8.22, 8.22, 8.22 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.44, 16.44, 16.44 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
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 15.84 15.84 46.17*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
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= -0.215E-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 = 91.22 14.00118.71
Ionic Valenz
ZVAL = 12.00 5.00 14.00
Atomic Wigner-Seitz radii
RWIGS = 1.45 0.75 1.41
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 1238.0000 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 = 0.34E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 18.41 124.23
Fermi-wavevector in a.u.,A,eV,Ry = 1.267201 2.394662 21.848209 1.605798
Thomas-Fermi vector in A = 2.400361
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 125
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 : 2669.37
direct lattice vectors reciprocal lattice vectors
9.710340000 0.000000000 0.000000000 0.102983006 0.000000000 0.000000000
0.000000000 9.710340000 0.000000000 0.000000000 0.102983006 0.000000000
0.000000000 0.000000000 28.310000000 0.000000000 0.000000000 0.035323207
length of vectors
9.710340000 9.710340000 28.310000000 0.102983006 0.102983006 0.035323207
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05149150 0.00000000 0.00000000 0.250
0.00000000 0.05149150 0.00000000 0.250
0.05149150 0.05149150 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.08266239 0.08503479 0.21690846
0.24345833 0.25033415 0.78260881
0.08266239 0.08503479 0.37860044
0.24932906 0.25170146 0.62113842
0.08266239 0.08503479 0.54029243
0.24932906 0.25170146 0.45944643
0.08019064 0.08366655 0.70210021
0.24932906 0.25170146 0.29775445
0.08266239 0.41836813 0.21690846
0.24585095 0.58898311 0.78123158
0.08266239 0.41836813 0.37860044
0.24932906 0.58503479 0.62113842
0.08266239 0.41836813 0.54029243
0.24932906 0.58503479 0.45944643
0.07949409 0.41756162 0.70188557
0.24932906 0.58503479 0.29775445
0.08266239 0.75170146 0.21690846
0.24828920 0.91791948 0.78067381
0.08266239 0.75170146 0.37860044
0.24932906 0.91836813 0.62113842
0.08266239 0.75170146 0.54029243
0.24932906 0.91836813 0.45944643
0.08088943 0.75507217 0.70156163
0.24932906 0.91836813 0.29775445
0.41599573 0.08503479 0.21690846
0.58108675 0.12762906 0.83390149
0.41599573 0.08503479 0.37860044
0.58266239 0.25170146 0.62113842
0.41599573 0.08503479 0.54029243
0.58266239 0.25170146 0.45944643
0.41761248 0.08293092 0.70347369
0.58266239 0.25170146 0.29775445
0.41599573 0.41836813 0.21690846
0.58495468 0.58904062 0.78060781
0.41599573 0.41836813 0.37860044
0.58266239 0.58503479 0.62113842
0.41599573 0.41836813 0.54029243
0.58266239 0.58503479 0.45944643
0.54215430 0.30857018 0.76061742
0.58266239 0.58503479 0.29775445
0.41599573 0.75170146 0.21690846
0.58204209 0.90634877 0.77954444
0.41599573 0.75170146 0.37860044
0.58266239 0.91836813 0.62113842
0.41599573 0.75170146 0.54029243
0.58266239 0.91836813 0.45944643
0.41525681 0.75546795 0.70138365
0.58266239 0.91836813 0.29775445
0.74932906 0.08503479 0.21690846
0.91527235 0.25426561 0.78055352
0.74932906 0.08503479 0.37860044
0.91599573 0.25170146 0.62113842
0.74932906 0.08503479 0.54029243
0.91599573 0.25170146 0.45944643
0.74880066 0.08386635 0.70397062
0.91599573 0.25170146 0.29775445
0.74932906 0.41836813 0.21690846
0.91521382 0.58501831 0.77937434
0.74932906 0.41836813 0.37860044
0.91599573 0.58503479 0.62113842
0.74932906 0.41836813 0.54029243
0.91599573 0.58503479 0.45944643
0.75181261 0.41831647 0.70141247
0.91599573 0.58503479 0.29775445
0.74932906 0.75170146 0.21690846
0.91651192 0.91831339 0.78092024
0.74932906 0.75170146 0.37860044
0.91599573 0.91836813 0.62113842
0.74932906 0.75170146 0.54029243
0.91599573 0.91836813 0.45944643
0.75124414 0.75477216 0.70122373
0.91599573 0.91836813 0.29775445
0.08266239 0.08503479 0.29775445
0.24731866 0.24969844 0.70572025
0.08266239 0.08503479 0.45944643
0.24932906 0.25170146 0.54029243
0.08266239 0.08503479 0.62113842
0.24932906 0.25170146 0.37860044
0.08125539 0.08572563 0.78691630
0.24932906 0.25170146 0.21690846
0.08266239 0.41836813 0.29775445
0.24686595 0.58715116 0.70466030
0.08266239 0.41836813 0.45944643
0.24932906 0.58503479 0.54029243
0.08266239 0.41836813 0.62113842
0.24932906 0.58503479 0.37860044
0.08148850 0.41835608 0.78593896
0.24932906 0.58503479 0.21690846
0.08266239 0.75170146 0.29775445
0.24808504 0.91956368 0.70396321
0.08266239 0.75170146 0.45944643
0.24932906 0.91836813 0.54029243
0.08266239 0.75170146 0.62113842
0.24932906 0.91836813 0.37860044
0.08176649 0.75388281 0.78634615
0.24932906 0.91836813 0.21690846
0.41599573 0.08503479 0.29775445
0.58422278 0.25101833 0.70207934
0.41599573 0.08503479 0.45944643
0.58266239 0.25170146 0.54029243
0.41599573 0.08503479 0.62113842
0.58266239 0.25170146 0.37860044
0.42285741 0.08637966 0.79196525
0.58266239 0.25170146 0.21690846
0.41599573 0.41836813 0.29775445
0.58406741 0.58752933 0.70389130
0.41599573 0.41836813 0.45944643
0.58266239 0.58503479 0.54029243
0.41599573 0.41836813 0.62113842
0.58266239 0.58503479 0.37860044
0.41235310 0.42341294 0.78491637
0.58266239 0.58503479 0.21690846
0.41599573 0.75170146 0.29775445
0.58403230 0.91843544 0.70147545
0.41599573 0.75170146 0.45944643
0.58266239 0.91836813 0.54029243
0.41599573 0.75170146 0.62113842
0.58266239 0.91836813 0.37860044
0.41307802 0.74927266 0.78443327
0.58266239 0.91836813 0.21690846
0.74932906 0.08503479 0.29775445
0.91520180 0.25026842 0.70357981
0.74932906 0.08503479 0.45944643
0.91599573 0.25170146 0.54029243
0.74932906 0.08503479 0.62113842
0.91599573 0.25170146 0.37860044
0.73990401 0.08625735 0.79025601
0.91599573 0.25170146 0.21690846
0.74932906 0.41836813 0.29775445
0.91614555 0.58679469 0.70311209
0.74932906 0.41836813 0.45944643
0.91599573 0.58503479 0.54029243
0.74932906 0.41836813 0.62113842
0.91599573 0.58503479 0.37860044
0.75144151 0.42416202 0.78490700
0.91599573 0.58503479 0.21690846
0.74932906 0.75170146 0.29775445
0.91543919 0.91941307 0.70385019
0.74932906 0.75170146 0.45944643
0.91599573 0.91836813 0.54029243
0.74932906 0.75170146 0.62113842
0.91599573 0.91836813 0.37860044
0.75107443 0.74912122 0.78495954
0.91599573 0.91836813 0.21690846
0.41432251 0.41878209 0.74210512
position of ions in cartesian coordinates (Angst):
0.80267991 0.82571672 6.14067850
2.36406316 2.43082971 22.15565541
0.80267991 0.82571672 10.71817846
2.42106994 2.44410676 17.58442867
0.80267991 0.82571672 15.29567869
2.42106994 2.44410676 13.00692843
0.77867838 0.81243065 19.87645695
2.42106994 2.44410676 8.42942848
0.80267991 4.06249679 6.14067850
2.38729631 5.71922625 22.11666603
0.80267991 4.06249679 10.71817846
2.42106994 5.68088672 17.58442867
0.80267991 4.06249679 15.29567869
2.42106994 5.68088672 13.00692843
0.77191464 4.05466530 19.87038049
2.42106994 5.68088672 8.42942848
0.80267991 7.29927676 6.14067850
2.41097255 8.91331024 22.10087556
0.80267991 7.29927676 10.71817846
2.42106994 8.91766679 17.58442867
0.80267991 7.29927676 15.29567869
2.42106994 8.91766679 13.00692843
0.78546387 7.33200750 19.86120975
2.42106994 8.91766679 8.42942848
4.03945998 0.82571672 6.14067850
5.64254991 1.23932157 23.60775118
4.03945998 0.82571672 10.71817846
5.65784991 2.44410676 17.58442867
4.03945998 0.82571672 15.29567869
5.65784991 2.44410676 13.00692843
4.05515917 0.80528743 19.91534016
5.65784991 2.44410676 8.42942848
4.03945998 4.06249679 6.14067850
5.68010883 5.71978469 22.09900710
4.03945998 4.06249679 10.71817846
5.65784991 5.68088672 17.58442867
4.03945998 4.06249679 15.29567869
5.65784991 5.68088672 13.00692843
5.26450259 2.99632136 21.53307916
5.65784991 5.68088672 8.42942848
4.03945998 7.29927676 6.14067850
5.65182659 8.80095472 22.06890310
4.03945998 7.29927676 10.71817846
5.65784991 8.91766679 17.58442867
4.03945998 7.29927676 15.29567869
5.65784991 8.91766679 13.00692843
4.03228481 7.33585065 19.85617113
5.65784991 8.91766679 8.42942848
7.27623994 0.82571672 6.14067850
8.88760571 2.46900552 22.09747015
7.27623994 0.82571672 10.71817846
8.89462998 2.44410676 17.58442867
7.27623994 0.82571672 15.29567869
8.89462998 2.44410676 13.00692843
7.27110900 0.81437077 19.92940825
8.89462998 2.44410676 8.42942848
7.27623994 4.06249679 6.14067850
8.88703736 5.68072670 22.06408757
7.27623994 4.06249679 10.71817846
8.89462998 5.68088672 17.58442867
7.27623994 4.06249679 15.29567869
8.89462998 5.68088672 13.00692843
7.30035606 4.06199515 19.85698703
8.89462998 5.68088672 8.42942848
7.27623994 7.29927676 6.14067850
8.89964236 8.91713524 22.10785199
7.27623994 7.29927676 10.71817846
8.89462998 8.91766679 17.58442867
7.27623994 7.29927676 15.29567869
8.89462998 8.91766679 13.00692843
7.29483602 7.32909430 19.85164380
8.89462998 8.91766679 8.42942848
0.80267991 0.82571672 8.42942848
2.40154828 2.42465675 19.97894028
0.80267991 0.82571672 13.00692843
2.42106994 2.44410676 15.29567869
0.80267991 0.82571672 17.58442867
2.42106994 2.44410676 10.71817846
0.78901746 0.83242501 22.27760045
2.42106994 2.44410676 6.14067850
0.80267991 4.06249679 8.42942848
2.39715231 5.70143739 19.94893309
0.80267991 4.06249679 13.00692843
2.42106994 5.68088672 15.29567869
0.80267991 4.06249679 17.58442867
2.42106994 5.68088672 10.71817846
0.79128104 4.06237978 22.24993196
2.42106994 5.68088672 6.14067850
0.80267991 7.29927676 8.42942848
2.40899009 8.92927598 19.92919848
0.80267991 7.29927676 13.00692843
2.42106994 8.91766679 15.29567869
0.80267991 7.29927676 17.58442867
2.42106994 8.91766679 10.71817846
0.79398042 7.32045841 22.26145951
2.42106994 8.91766679 6.14067850
4.03945998 0.82571672 8.42942848
5.67300183 2.43747333 19.87586612
4.03945998 0.82571672 13.00692843
5.65784991 2.44410676 15.29567869
4.03945998 0.82571672 17.58442867
5.65784991 2.44410676 10.71817846
4.10608922 0.83877587 22.42053623
5.65784991 2.44410676 6.14067850
4.03945998 4.06249679 8.42942848
5.67149313 5.70510955 19.92716270
4.03945998 4.06249679 13.00692843
5.65784991 5.68088672 15.29567869
4.03945998 4.06249679 17.58442867
5.65784991 5.68088672 10.71817846
4.00408880 4.11148361 22.22098243
5.65784991 5.68088672 6.14067850
4.03945998 7.29927676 8.42942848
5.67115220 8.91832039 19.85876999
4.03945998 7.29927676 13.00692843
5.65784991 8.91766679 15.29567869
4.03945998 7.29927676 17.58442867
5.65784991 8.91766679 10.71817846
4.01112802 7.27569228 22.20730587
5.65784991 8.91766679 6.14067850
7.27623994 0.82571672 8.42942848
8.88692065 2.43019145 19.91834442
7.27623994 0.82571672 13.00692843
8.89462998 2.44410676 15.29567869
7.27623994 0.82571672 17.58442867
8.89462998 2.44410676 10.71817846
7.18471950 0.83758820 22.37214764
8.89462998 2.44410676 6.14067850
7.27623994 4.06249679 8.42942848
8.89608478 5.69797595 19.90510327
7.27623994 4.06249679 13.00692843
8.89462998 5.68088672 15.29567869
7.27623994 4.06249679 17.58442867
8.89462998 5.68088672 10.71817846
7.29675255 4.11875743 22.22071717
8.89462998 5.68088672 6.14067850
7.27623994 7.29927676 8.42942848
8.88922578 8.92781351 19.92599888
7.27623994 7.29927676 13.00692843
8.89462998 8.91766679 15.29567869
7.27623994 7.29927676 17.58442867
8.89462998 8.91766679 10.71817846
7.29318808 7.27422175 22.22220458
8.89462998 8.91766679 6.14067850
4.02321244 4.06651648 21.00899595
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 48453
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 48480
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 48480
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 48644
maximum and minimum number of plane-waves per node : 48644 48453
maximum number of plane-waves: 48644
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 46
IXMIN= -16 IYMIN= -16 IZMIN= -46
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 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 192 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 751204. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 39840. kBytes
fftplans : 23081. kBytes
grid : 54448. kBytes
one-center: 2255. kBytes
wavefun : 601580. kBytes
INWAV: cpu time 0.0001: real time 0.0001
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 93
(NGX = 96 NGY = 96 NGZ =280)
gives a total of 89373 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1238.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2204
Maximum index for augmentation-charges 1318 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.128
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
FEWALD: cpu time 0.0304: real time 0.0304
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.3322: real time 0.3321
SETDIJ: cpu time 0.0552: real time 0.0551
EDDAV: cpu time 36.7367: real time 36.8081
DOS: cpu time 0.0031: real time 0.0031
--------------------------------------------
LOOP: cpu time 37.1290: real time 37.2003
eigenvalue-minimisations : 6024
total energy-change (2. order) : 0.1319380E+05 (-0.5718552E+05)
number of electron 1238.0000000 magnetization
augmentation part 1238.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 323278.18328761
-Hartree energ DENC = -432278.99910762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5130.49174332
PAW double counting = 88616.18005227 -87373.47423231
entropy T*S EENTRO = -0.02268934
eigenvalues EBANDS = -2031.21409066
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 13193.80424900 eV
energy without entropy = 13193.82693833 energy(sigma->0) = 13193.81181211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 40.9655: real time 41.0420
DOS: cpu time 0.0021: real time 0.0021
--------------------------------------------
LOOP: cpu time 40.9679: real time 41.0444
eigenvalue-minimisations : 6936
total energy-change (2. order) :-0.1326006E+05 (-0.1278522E+05)
number of electron 1238.0000000 magnetization
augmentation part 1238.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 323278.18328761
-Hartree energ DENC = -432278.99910762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5130.49174332
PAW double counting = 88616.18005227 -87373.47423231
entropy T*S EENTRO = -0.01036463
eigenvalues EBANDS = -15291.29106001
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.26039564 eV
energy without entropy = -66.25003101 energy(sigma->0) = -66.25694076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 45.7314: real time 45.8309
DOS: cpu time 0.0031: real time 0.0031
--------------------------------------------
LOOP: cpu time 45.7348: real time 45.8343
eigenvalue-minimisations : 8024
total energy-change (2. order) :-0.1421733E+04 (-0.1399746E+04)
number of electron 1238.0000000 magnetization
augmentation part 1238.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 323278.18328761
-Hartree energ DENC = -432278.99910762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5130.49174332
PAW double counting = 88616.18005227 -87373.47423231
entropy T*S EENTRO = 0.01798493
eigenvalues EBANDS = -16713.05268861
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1487.99367468 eV
energy without entropy = -1488.01165961 energy(sigma->0) = -1487.99966965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 56.5690: real time 56.6374
DOS: cpu time 0.0042: real time 0.0042
--------------------------------------------
LOOP: cpu time 56.5735: real time 56.6420
eigenvalue-minimisations : 10352
total energy-change (2. order) :-0.1627912E+03 (-0.1622082E+03)
number of electron 1238.0000000 magnetization
augmentation part 1238.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 323278.18328761
-Hartree energ DENC = -432278.99910762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5130.49174332
PAW double counting = 88616.18005227 -87373.47423231
entropy T*S EENTRO = 0.00623072
eigenvalues EBANDS = -16875.83212531
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1650.78486559 eV
energy without entropy = -1650.79109631 energy(sigma->0) = -1650.78694250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 52.0315: real time 52.0981
DOS: cpu time 0.0026: real time 0.0025
CHARGE: cpu time 0.4439: real time 0.4517
MIXING: cpu time 0.0101: real time 0.0101
--------------------------------------------
LOOP: cpu time 52.4884: real time 52.5628
eigenvalue-minimisations : 9472
total energy-change (2. order) :-0.2942075E+02 (-0.2940750E+02)
number of electron 1237.9999940 magnetization
augmentation part 61.8481334 magnetization
Broyden mixing:
rms(total) = 0.19145E+02 rms(broyden)= 0.19143E+02
rms(prec ) = 0.19473E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 323278.18328761
-Hartree energ DENC = -432278.99910762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5130.49174332
PAW double counting = 88616.18005227 -87373.47423231
entropy T*S EENTRO = 0.00622714
eigenvalues EBANDS = -16905.25286935
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1680.20561321 eV
energy without entropy = -1680.21184036 energy(sigma->0) = -1680.20768893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.3464: real time 0.3463
SETDIJ: cpu time 0.0623: real time 0.0623
EDDAV: cpu time 46.1543: real time 46.2063
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 0.4380: real time 0.4477
MIXING: cpu time 0.0103: real time 0.0103
--------------------------------------------
LOOP: cpu time 47.0142: real time 47.0759
eigenvalue-minimisations : 8208
total energy-change (2. order) : 0.2365121E+03 (-0.1776205E+03)
number of electron 1237.9999928 magnetization
augmentation part 64.3494418 magnetization
Broyden mixing:
rms(total) = 0.87508E+01 rms(broyden)= 0.87486E+01
rms(prec ) = 0.10980E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1975
1.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 323278.18328761
-Hartree energ DENC = -433562.31441632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5158.22627510
PAW double counting = 125037.80186912 -124009.46157485
entropy T*S EENTRO = -0.02516014
eigenvalues EBANDS = -15198.76303662
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1443.69347037 eV
energy without entropy = -1443.66831023 energy(sigma->0) = -1443.68508366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.2885: real time 0.2885
SETDIJ: cpu time 0.0552: real time 0.0552
EDDAV: cpu time 47.8934: real time 47.9469
DOS: cpu time 0.0025: real time 0.0025
CHARGE: cpu time 0.4215: real time 0.4307
MIXING: cpu time 0.0111: real time 0.0111
--------------------------------------------
LOOP: cpu time 48.6727: real time 48.7353
eigenvalue-minimisations : 8608
total energy-change (2. order) :-0.2151674E+04 (-0.1454574E+04)
number of electron 1237.9999882 magnetization
augmentation part 79.9692541 magnetization
Broyden mixing:
rms(total) = 0.17834E+02 rms(broyden)= 0.17832E+02
rms(prec ) = 0.44983E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6453
1.1755 0.1150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 323278.18328761
-Hartree energ DENC = -430843.83366485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5138.25153712
PAW double counting = 146274.61124012 -145269.00900177
entropy T*S EENTRO = 0.01780177
eigenvalues EBANDS = -20026.24802864
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3595.36754291 eV
energy without entropy = -3595.38534468 energy(sigma->0) = -3595.37347684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.2915: real time 0.2914
SETDIJ: cpu time 0.0528: real time 0.0528
EDDAV: cpu time 48.3699: real time 48.4147
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 0.4443: real time 0.4536
MIXING: cpu time 0.0158: real time 0.0157
--------------------------------------------
LOOP: cpu time 49.1774: real time 49.2314
eigenvalue-minimisations : 8736
total energy-change (2. order) : 0.2215464E+04 (-0.4584991E+03)
number of electron 1237.9999903 magnetization
augmentation part 63.0333044 magnetization
Broyden mixing:
rms(total) = 0.76439E+01 rms(broyden)= 0.76416E+01
rms(prec ) = 0.14012E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6646
1.3114 0.5425 0.1399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 323278.18328761
-Hartree energ DENC = -431231.48175917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5134.69225257
PAW double counting = 150938.84343584 -149918.33159160
entropy T*S EENTRO = -0.00814658
eigenvalues EBANDS = -17434.45991971
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1379.90315530 eV
energy without entropy = -1379.89500873 energy(sigma->0) = -1379.90043978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.3218: real time 0.3217
SETDIJ: cpu time 0.0530: real time 0.0530
EDDAV: cpu time 49.0515: real time 49.0999
DOS: cpu time 0.0057: real time 0.0057
CHARGE: cpu time 0.5845: real time 0.6039
MIXING: cpu time 0.0145: real time 0.0145
--------------------------------------------
LOOP: cpu time 50.0314: real time 50.0991
eigenvalue-minimisations : 8768
total energy-change (2. order) :-0.9566266E+01 (-0.3739542E+03)
number of electron 1237.9999934 magnetization
augmentation part 56.6296290 magnetization
Broyden mixing:
rms(total) = 0.46621E+01 rms(broyden)= 0.46600E+01
rms(prec ) = 0.71216E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7356
1.8905 0.7265 0.1628 0.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 323278.18328761
-Hartree energ DENC = -433644.95407760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5131.79733340
PAW double counting = 156199.96858236 -155176.22338635
entropy T*S EENTRO = -0.01679027
eigenvalues EBANDS = -15030.88365629
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1389.46942141 eV
energy without entropy = -1389.45263114 energy(sigma->0) = -1389.46382465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.3014: real time 0.3012
SETDIJ: cpu time 0.0554: real time 0.0554
EDDAV: cpu time 48.2055: real time 48.2565
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 0.4430: real time 0.4498
MIXING: cpu time 0.0134: real time 0.0134
--------------------------------------------
LOOP: cpu time 49.0219: real time 49.0795
eigenvalue-minimisations : 8664
total energy-change (2. order) :-0.7641317E+02 (-0.1142633E+03)
number of electron 1237.9999954 magnetization
augmentation part 54.8749299 magnetization
Broyden mixing:
rms(total) = 0.34928E+01 rms(broyden)= 0.34916E+01
rms(prec ) = 0.66791E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7328
2.1165 0.8113 0.3028 0.3028 0.1306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 323278.18328761
-Hartree energ DENC = -432983.81761125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5128.90147273
PAW double counting = 172540.75159193 -171537.24694831
entropy T*S EENTRO = 0.04968332
eigenvalues EBANDS = -15745.36335087
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1465.88258910 eV
energy without entropy = -1465.93227243 energy(sigma->0) = -1465.89915021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.2919: real time 0.2918
SETDIJ: cpu time 0.0538: real time 0.0538
EDDAV: cpu time 48.7948: real time 48.8432
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 0.4422: real time 0.4495
MIXING: cpu time 0.0148: real time 0.0148
--------------------------------------------
LOOP: cpu time 49.6006: real time 49.6562
eigenvalue-minimisations : 8808
total energy-change (2. order) : 0.4863618E+02 (-0.2485465E+02)
number of electron 1237.9999938 magnetization
augmentation part 51.1810430 magnetization
Broyden mixing:
rms(total) = 0.26476E+01 rms(broyden)= 0.26473E+01
rms(prec ) = 0.37531E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7114
2.2325 0.6239 0.5210 0.5210 0.2387 0.1311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 323278.18328761
-Hartree energ DENC = -433169.64436500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5129.14548672
PAW double counting = 179715.53223177 -178703.02840860
entropy T*S EENTRO = 0.04134073
eigenvalues EBANDS = -15520.13526359
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1417.24640462 eV
energy without entropy = -1417.28774535 energy(sigma->0) = -1417.26018486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.2959: real time 0.2958
SETDIJ: cpu time 0.0577: real time 0.0577
EDDAV: cpu time 47.8082: real time 47.8506
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 0.4362: real time 0.4462
MIXING: cpu time 0.0142: real time 0.0142
--------------------------------------------
LOOP: cpu time 48.6153: real time 48.6677
eigenvalue-minimisations : 8600
total energy-change (2. order) : 0.1211964E+02 (-0.5661673E+01)
number of electron 1237.9999936 magnetization
augmentation part 48.2093446 magnetization
Broyden mixing:
rms(total) = 0.17729E+01 rms(broyden)= 0.17727E+01
rms(prec ) = 0.24218E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7379
2.3132 0.7609 0.6705 0.6705 0.1309 0.2711 0.3478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 323278.18328761
-Hartree energ DENC = -433350.51550739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5130.65194155
PAW double counting = 182919.61512163 -181900.27703581
entropy T*S EENTRO = 0.09372561
eigenvalues EBANDS = -15335.53758144
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1405.12676250 eV
energy without entropy = -1405.22048811 energy(sigma->0) = -1405.15800437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.2983: real time 0.2985
SETDIJ: cpu time 0.0544: real time 0.0544
EDDAV: cpu time 50.7107: real time 50.7578
DOS: cpu time 0.0025: real time 0.0025
CHARGE: cpu time 0.4447: real time 0.4549
MIXING: cpu time 0.0174: real time 0.0174
--------------------------------------------
LOOP: cpu time 51.5285: real time 51.5860
eigenvalue-minimisations : 9248
total energy-change (2. order) : 0.6408039E+01 (-0.1353677E+01)
number of electron 1237.9999933 magnetization
augmentation part 47.5072966 magnetization
Broyden mixing:
rms(total) = 0.12039E+01 rms(broyden)= 0.12037E+01
rms(prec ) = 0.13990E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7838
2.3131 0.9122 0.9122 0.6832 0.6832 0.1310 0.3734 0.2621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 323278.18328761
-Hartree energ DENC = -433239.52208513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5131.70779818
PAW double counting = 185763.45756870 -184724.75650435
entropy T*S EENTRO = -0.02661295
eigenvalues EBANDS = -15460.42146116
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1398.71872336 eV
energy without entropy = -1398.69211041 energy(sigma->0) = -1398.70985237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.2963: real time 0.2962
SETDIJ: cpu time 0.0533: real time 0.0533
EDDAV: cpu time 42.8294: real time 42.8806
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.4405: real time 0.4488
MIXING: cpu time 0.0168: real time 0.0168
--------------------------------------------
LOOP: cpu time 43.6396: real time 43.6988
eigenvalue-minimisations : 7448
total energy-change (2. order) : 0.2729992E+01 (-0.1051498E+01)
number of electron 1237.9999932 magnetization
augmentation part 46.6496886 magnetization
Broyden mixing:
rms(total) = 0.65519E+00 rms(broyden)= 0.65485E+00
rms(prec ) = 0.75335E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8074
2.0905 1.1717 1.1717 1.0056 0.1310 0.5350 0.5350 0.2644 0.3616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 323278.18328761
-Hartree energ DENC = -433398.43359887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5132.86523786
PAW double counting = 187051.81212273 -185994.22402802
entropy T*S EENTRO = -0.04940945
eigenvalues EBANDS = -15318.80162874
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1395.98873115 eV
energy without entropy = -1395.93932169 energy(sigma->0) = -1395.97226133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.2903: real time 0.2903
SETDIJ: cpu time 0.0543: real time 0.0543
EDDAV: cpu time 43.7180: real time 43.7728
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 0.4410: real time 0.4520
MIXING: cpu time 0.0162: real time 0.0162
--------------------------------------------
LOOP: cpu time 44.5230: real time 44.5886
eigenvalue-minimisations : 7816
total energy-change (2. order) :-0.2201220E+00 (-0.2693423E+00)
number of electron 1237.9999933 magnetization
augmentation part 46.3094579 magnetization
Broyden mixing:
rms(total) = 0.60581E+00 rms(broyden)= 0.60577E+00
rms(prec ) = 0.73495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9241
2.2405 2.2405 0.9564 0.9564 0.9804 0.1310 0.5556 0.5556 0.2643 0.3603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 323278.18328761
-Hartree energ DENC = -433390.20344376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5132.54565999
PAW double counting = 186365.96879288 -185291.86109571
entropy T*S EENTRO = -0.04935410
eigenvalues EBANDS = -15343.45198582
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1396.20885319 eV
energy without entropy = -1396.15949908 energy(sigma->0) = -1396.19240182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.2903: real time 0.2903
SETDIJ: cpu time 0.0538: real time 0.0538
EDDAV: cpu time 43.9031: real time 43.9530
DOS: cpu time 0.0023: real time 0.0023
CHARGE: cpu time 0.4416: real time 0.4510
MIXING: cpu time 0.0176: real time 0.0176
--------------------------------------------
LOOP: cpu time 44.7090: real time 44.7683
eigenvalue-minimisations : 7704
total energy-change (2. order) : 0.9528294E+00 (-0.2546222E+00)
number of electron 1237.9999934 magnetization
augmentation part 46.2137184 magnetization
Broyden mixing:
rms(total) = 0.22440E+00 rms(broyden)= 0.22427E+00
rms(prec ) = 0.33064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9396
2.4101 2.4101 0.9916 0.9916 0.8170 0.8170 0.1310 0.5715 0.5715 0.2643
0.3596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 323278.18328761
-Hartree energ DENC = -433626.00203903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5133.26229629
PAW double counting = 187711.58410200 -186603.94808498
entropy T*S EENTRO = -0.06130517
eigenvalues EBANDS = -15140.93356621
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1395.25602376 eV
energy without entropy = -1395.19471859 energy(sigma->0) = -1395.23558871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.2876: real time 0.2876
SETDIJ: cpu time 0.0531: real time 0.0531
EDDAV: cpu time 48.5052: real time 48.5551
DOS: cpu time 0.0025: real time 0.0025
CHARGE: cpu time 0.4493: real time 0.4633
MIXING: cpu time 0.0191: real time 0.0191
--------------------------------------------
LOOP: cpu time 49.3172: real time 49.3811
eigenvalue-minimisations : 8776
total energy-change (2. order) : 0.9481518E-01 (-0.9835644E-01)
number of electron 1237.9999933 magnetization
augmentation part 45.9784977 magnetization
Broyden mixing:
rms(total) = 0.12751E+00 rms(broyden)= 0.12738E+00
rms(prec ) = 0.14048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9274
2.2538 2.2538 1.1531 1.1531 0.9080 0.9080 0.1310 0.2643 0.5727 0.5727
0.3598 0.5988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 323278.18328761
-Hartree energ DENC = -433654.06872883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5133.61392755
PAW double counting = 188313.83535850 -187199.32912336
entropy T*S EENTRO = -0.07360800
eigenvalues EBANDS = -15119.98160778
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1395.16120858 eV
energy without entropy = -1395.08760058 energy(sigma->0) = -1395.13667258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.2853: real time 0.2852
SETDIJ: cpu time 0.0524: real time 0.0524
EDDAV: cpu time 45.3402: real time 45.3907
DOS: cpu time 0.0023: real time 0.0023
CHARGE: cpu time 0.4374: real time 0.4461
MIXING: cpu time 0.0198: real time 0.0198
--------------------------------------------
LOOP: cpu time 46.1379: real time 46.1970
eigenvalue-minimisations : 8064
total energy-change (2. order) :-0.1456503E-02 (-0.2338855E-01)
number of electron 1237.9999933 magnetization
augmentation part 45.8531936 magnetization
Broyden mixing:
rms(total) = 0.83282E-01 rms(broyden)= 0.83266E-01
rms(prec ) = 0.10720E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9430
2.2332 2.2332 1.8138 0.9331 0.9331 0.9878 0.1310 0.6360 0.6360 0.2643
0.3596 0.5490 0.5490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 323278.18328761
-Hartree energ DENC = -433664.88861299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5133.53850119
PAW double counting = 188286.62650164 -187173.02866610
entropy T*S EENTRO = -0.07227499
eigenvalues EBANDS = -15108.18068718
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1395.16266509 eV
energy without entropy = -1395.09039010 energy(sigma->0) = -1395.13857342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.2841: real time 0.2840
SETDIJ: cpu time 0.0523: real time 0.0523
EDDAV: cpu time 43.4353: real time 43.4797
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.4398: real time 0.4493
MIXING: cpu time 0.0194: real time 0.0194
--------------------------------------------
LOOP: cpu time 44.2341: real time 44.2879
eigenvalue-minimisations : 7648
total energy-change (2. order) :-0.4374998E-02 (-0.1018075E-01)
number of electron 1237.9999933 magnetization
augmentation part 45.8297257 magnetization
Broyden mixing:
rms(total) = 0.63183E-01 rms(broyden)= 0.63165E-01
rms(prec ) = 0.73935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9755
2.5002 2.5002 1.4445 1.4445 0.8624 0.8624 0.1310 0.7763 0.7763 0.2643
0.5751 0.5751 0.3595 0.5845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 323278.18328761
-Hartree energ DENC = -433672.71311297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5133.58509070
PAW double counting = 188289.99024545 -187175.54737521
entropy T*S EENTRO = -0.07015590
eigenvalues EBANDS = -15101.25430549
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1395.16704008 eV
energy without entropy = -1395.09688418 energy(sigma->0) = -1395.14365478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.2856: real time 0.2856
SETDIJ: cpu time 0.0527: real time 0.0527
EDDAV: cpu time 43.2235: real time 43.2773
DOS: cpu time 0.0025: real time 0.0025
CHARGE: cpu time 0.4446: real time 0.4523
MIXING: cpu time 0.0218: real time 0.0218
--------------------------------------------
LOOP: cpu time 44.0311: real time 44.0925
eigenvalue-minimisations : 7616
total energy-change (2. order) : 0.1282057E-01 (-0.5681931E-02)
number of electron 1237.9999933 magnetization
augmentation part 45.8336958 magnetization
Broyden mixing:
rms(total) = 0.31476E-01 rms(broyden)= 0.31463E-01
rms(prec ) = 0.37824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9879
2.4768 2.4768 1.6348 1.6348 0.9202 0.9202 0.9152 0.1310 0.7059 0.7059
0.2643 0.5690 0.5690 0.3595 0.5355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 323278.18328761
-Hartree energ DENC = -433706.03049565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5133.80185571
PAW double counting = 188424.87294598 -187306.47118030
entropy T*S EENTRO = -0.07278264
eigenvalues EBANDS = -15072.09713596
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1395.15421951 eV
energy without entropy = -1395.08143687 energy(sigma->0) = -1395.12995863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.2907: real time 0.2906
SETDIJ: cpu time 0.0534: real time 0.0534
EDDAV: cpu time 41.7846: real time 41.8497
DOS: cpu time 0.0022: real time 0.0022
CHARGE: cpu time 0.4428: real time 0.4502
MIXING: cpu time 0.0225: real time 0.0225
--------------------------------------------
LOOP: cpu time 42.5968: real time 42.6691
eigenvalue-minimisations : 7256
total energy-change (2. order) :-0.2125431E-02 (-0.9929980E-03)
number of electron 1237.9999933 magnetization
augmentation part 45.8199491 magnetization
Broyden mixing:
rms(total) = 0.23498E-01 rms(broyden)= 0.23491E-01
rms(prec ) = 0.34093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9838
2.3277 2.3007 2.3007 1.1994 1.1994 0.9683 0.9683 0.1310 0.7181 0.7181
0.2643 0.3595 0.5732 0.5732 0.5902 0.5493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 323278.18328761
-Hartree energ DENC = -433722.87811048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5133.85633482
PAW double counting = 188437.73600477 -187318.97453743
entropy T*S EENTRO = -0.06974119
eigenvalues EBANDS = -15055.66886878
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1395.15634494 eV
energy without entropy = -1395.08660375 energy(sigma->0) = -1395.13309788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.2880: real time 0.2879
SETDIJ: cpu time 0.0532: real time 0.0532
EDDAV: cpu time 46.8139: real time 46.8619
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 0.4382: real time 0.4437
MIXING: cpu time 0.0242: real time 0.0242
--------------------------------------------
LOOP: cpu time 47.6206: real time 47.6740
eigenvalue-minimisations : 8392
total energy-change (2. order) :-0.9029394E-03 (-0.4174245E-03)
number of electron 1237.9999933 magnetization
augmentation part 45.8100064 magnetization
Broyden mixing:
rms(total) = 0.13376E-01 rms(broyden)= 0.13374E-01
rms(prec ) = 0.18659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0198
2.5856 2.5856 2.5198 1.2610 1.2610 0.1310 0.8351 0.8351 0.7826 0.7826
0.2643 0.3595 0.7788 0.5827 0.5827 0.6621 0.5269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 323278.18328761
-Hartree energ DENC = -433733.91850091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5133.86125087
PAW double counting = 188427.69475321 -187309.09041369
entropy T*S EENTRO = -0.07029877
eigenvalues EBANDS = -15044.47661193
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1395.15724788 eV
energy without entropy = -1395.08694912 energy(sigma->0) = -1395.13381496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.2866: real time 0.2865
SETDIJ: cpu time 0.0531: real time 0.0530
EDDAV: cpu time 41.5964: real time 41.6505
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.4406: real time 0.4501
MIXING: cpu time 0.0250: real time 0.0249
--------------------------------------------
LOOP: cpu time 42.4048: real time 42.4683
eigenvalue-minimisations : 7304
total energy-change (2. order) :-0.2673065E-02 (-0.3696079E-03)
number of electron 1237.9999933 magnetization
augmentation part 45.8086707 magnetization
Broyden mixing:
rms(total) = 0.12129E-01 rms(broyden)= 0.12125E-01
rms(prec ) = 0.15131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0336
2.6357 2.5747 2.5747 1.3273 1.3273 0.9630 0.9630 0.8831 0.8831 0.1310
0.7360 0.7360 0.2643 0.3595 0.5746 0.5746 0.5891 0.5070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 323278.18328761
-Hartree energ DENC = -433742.63859855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5133.84365474
PAW double counting = 188416.12215664 -187297.63274009
entropy T*S EENTRO = -0.06972858
eigenvalues EBANDS = -15035.62723845
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1395.15992095 eV
energy without entropy = -1395.09019237 energy(sigma->0) = -1395.13667809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.2860: real time 0.2860
SETDIJ: cpu time 0.0530: real time 0.0530
EDDAV: cpu time 41.9676: real time 42.0122
DOS: cpu time 0.0025: real time 0.0025
CHARGE: cpu time 0.4433: real time 0.4513
MIXING: cpu time 0.0264: real time 0.0263
--------------------------------------------
LOOP: cpu time 42.7792: real time 42.8317
eigenvalue-minimisations : 7320
total energy-change (2. order) :-0.2108165E-02 (-0.1328372E-03)
number of electron 1237.9999934 magnetization
augmentation part 45.8107776 magnetization
Broyden mixing:
rms(total) = 0.79242E-02 rms(broyden)= 0.79231E-02
rms(prec ) = 0.10962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0615
2.6891 2.6891 2.6827 1.5198 1.5198 1.0624 1.0624 0.1310 0.8421 0.8421
0.7793 0.7793 0.2643 0.3595 0.5771 0.5771 0.6364 0.6364 0.5188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 323278.18328761
-Hartree energ DENC = -433751.93947608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5133.84730613
PAW double counting = 188420.44202662 -187301.63469289
entropy T*S EENTRO = -0.06982868
eigenvalues EBANDS = -15026.64993756
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1395.16202911 eV
energy without entropy = -1395.09220043 energy(sigma->0) = -1395.13875289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.2876: real time 0.2876
SETDIJ: cpu time 0.0524: real time 0.0524
EDDAV: cpu time 43.2155: real time 43.2751
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 0.4588: real time 0.4728
MIXING: cpu time 0.0275: real time 0.0275
--------------------------------------------
LOOP: cpu time 44.0451: real time 44.1187
eigenvalue-minimisations : 7616
total energy-change (2. order) :-0.2554367E-02 (-0.7426132E-04)
number of electron 1237.9999934 magnetization
augmentation part 45.8092886 magnetization
Broyden mixing:
rms(total) = 0.64489E-02 rms(broyden)= 0.64485E-02
rms(prec ) = 0.86442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1121
3.6135 2.7091 2.2211 2.2211 1.2215 1.2215 1.2224 0.1310 0.2643 0.8352
0.8352 0.8242 0.8242 0.3595 0.5780 0.5780 0.7275 0.7275 0.6123 0.5140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 323278.18328761
-Hartree energ DENC = -433757.83318507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5133.83739199
PAW double counting = 188410.48035422 -187291.68473251
entropy T*S EENTRO = -0.06936096
eigenvalues EBANDS = -15020.73762448
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1395.16458348 eV
energy without entropy = -1395.09522252 energy(sigma->0) = -1395.14146316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.2859: real time 0.2858
SETDIJ: cpu time 0.0517: real time 0.0517
EDDAV: cpu time 45.0342: real time 45.0809
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.4426: real time 0.4532
MIXING: cpu time 0.0299: real time 0.0299
--------------------------------------------
LOOP: cpu time 45.8476: real time 45.9048
eigenvalue-minimisations : 8008
total energy-change (2. order) :-0.2319588E-02 (-0.8245822E-04)
number of electron 1237.9999934 magnetization
augmentation part 45.8091398 magnetization
Broyden mixing:
rms(total) = 0.39491E-02 rms(broyden)= 0.39477E-02
rms(prec ) = 0.51983E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1881
4.4797 3.1020 2.2686 2.2686 1.7734 1.1859 1.1859 1.0273 0.8875 0.8875
0.1310 0.7727 0.7727 0.2643 0.3595 0.5789 0.5789 0.6795 0.6795 0.5440
0.5218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 323278.18328761
-Hartree energ DENC = -433763.46720560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5133.83697492
PAW double counting = 188406.42648535 -187287.54315055
entropy T*S EENTRO = -0.06939892
eigenvalues EBANDS = -15015.19318162
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1395.16690307 eV
energy without entropy = -1395.09750415 energy(sigma->0) = -1395.14377010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.2890: real time 0.2889
SETDIJ: cpu time 0.0662: real time 0.0662
EDDAV: cpu time 38.7025: real time 38.7519
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.4430: real time 0.4519
MIXING: cpu time 0.0365: real time 0.0365
--------------------------------------------
LOOP: cpu time 39.5404: real time 39.5986
eigenvalue-minimisations : 6600
total energy-change (2. order) :-0.1616784E-02 (-0.4730268E-04)
number of electron 1237.9999934 magnetization
augmentation part 45.8077561 magnetization
Broyden mixing:
rms(total) = 0.25229E-02 rms(broyden)= 0.25223E-02
rms(prec ) = 0.29502E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2130
5.1429 2.9610 2.2358 2.2358 2.0990 1.2125 1.2125 0.1310 0.9829 0.9829
0.8452 0.8452 0.7906 0.7906 0.2643 0.3595 0.5784 0.5784 0.6843 0.6843
0.5486 0.5196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 323278.18328761
-Hartree energ DENC = -433765.16840880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5133.82934786
PAW double counting = 188400.48255752 -187281.75106348
entropy T*S EENTRO = -0.06916361
eigenvalues EBANDS = -15013.33436269
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1395.16851985 eV
energy without entropy = -1395.09935624 energy(sigma->0) = -1395.14546531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.2947: real time 0.2947
SETDIJ: cpu time 0.0526: real time 0.0526
EDDAV: cpu time 35.4146: real time 35.4657
DOS: cpu time 0.0025: real time 0.0025
CHARGE: cpu time 0.4352: real time 0.4436
MIXING: cpu time 0.0322: real time 0.0322
--------------------------------------------
LOOP: cpu time 36.2323: real time 36.2917
eigenvalue-minimisations : 5904
total energy-change (2. order) :-0.5130018E-03 (-0.1215726E-04)
number of electron 1237.9999934 magnetization
augmentation part 45.8073679 magnetization
Broyden mixing:
rms(total) = 0.20682E-02 rms(broyden)= 0.20678E-02
rms(prec ) = 0.22935E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
6.1766 3.0405 2.4691 2.3059 2.3059 1.3141 1.3141 0.1310 1.0116 1.0116
0.8711 0.8711 0.2643 0.7743 0.7743 0.8595 0.3595 0.5786 0.5786 0.6661
0.6661 0.5245 0.5377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 323278.18328761
-Hartree energ DENC = -433766.10928861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5133.83125333
PAW double counting = 188402.39105827 -187283.65006179
entropy T*S EENTRO = -0.06906379
eigenvalues EBANDS = -15012.40550360
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1395.16903285 eV
energy without entropy = -1395.09996907 energy(sigma->0) = -1395.14601159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.2845: real time 0.2845
SETDIJ: cpu time 0.0515: real time 0.0515
EDDAV: cpu time 32.8225: real time 32.8729
DOS: cpu time 0.0021: real time 0.0021
CHARGE: cpu time 0.4423: real time 0.4496
MIXING: cpu time 0.0495: real time 0.0495
--------------------------------------------
LOOP: cpu time 33.6529: real time 33.7106
eigenvalue-minimisations : 5320
total energy-change (2. order) :-0.3468453E-03 (-0.9727291E-05)
number of electron 1237.9999934 magnetization
augmentation part 45.8068851 magnetization
Broyden mixing:
rms(total) = 0.98806E-03 rms(broyden)= 0.98770E-03
rms(prec ) = 0.12937E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2886
6.4340 2.8189 2.5873 2.4413 2.4413 1.3808 1.3808 1.0992 1.0992 0.1310
0.8730 0.8730 0.2643 0.7759 0.7759 0.3595 0.5784 0.5784 0.8120 0.7444
0.7444 0.6709 0.5221 0.5410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 323278.18328761
-Hartree energ DENC = -433766.61413184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5133.83080782
PAW double counting = 188401.25840392 -187282.52275211
entropy T*S EENTRO = -0.06902408
eigenvalues EBANDS = -15011.89525675
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1395.16937970 eV
energy without entropy = -1395.10035562 energy(sigma->0) = -1395.14637167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.3175: real time 0.3174
SETDIJ: cpu time 0.0540: real time 0.0540
EDDAV: cpu time 30.1416: real time 30.2057
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.4640: real time 0.4742
MIXING: cpu time 0.0363: real time 0.0363
--------------------------------------------
LOOP: cpu time 31.0173: real time 31.0915
eigenvalue-minimisations : 4648
total energy-change (2. order) :-0.8557129E-04 (-0.2587725E-05)
number of electron 1237.9999934 magnetization
augmentation part 45.8067040 magnetization
Broyden mixing:
rms(total) = 0.44384E-03 rms(broyden)= 0.44367E-03
rms(prec ) = 0.53383E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3105
6.8856 2.6144 2.6144 2.4831 2.4831 1.4968 1.4968 1.1930 1.1930 0.1310
1.0308 0.8748 0.8748 0.2643 0.7785 0.7785 0.8199 0.8199 0.3595 0.5785
0.5785 0.6747 0.6747 0.5227 0.5400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 323278.18328761
-Hartree energ DENC = -433766.98381307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5133.83131390
PAW double counting = 188401.29477214 -187282.53095337
entropy T*S EENTRO = -0.06901037
eigenvalues EBANDS = -15011.55434784
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1395.16946527 eV
energy without entropy = -1395.10045490 energy(sigma->0) = -1395.14646181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.2888: real time 0.2887
SETDIJ: cpu time 0.0534: real time 0.0534
EDDAV: cpu time 27.5404: real time 27.5933
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 0.4340: real time 0.4430
MIXING: cpu time 0.0364: real time 0.0364
--------------------------------------------
LOOP: cpu time 28.3560: real time 28.4178
eigenvalue-minimisations : 4112
total energy-change (2. order) :-0.4081895E-04 (-0.1027084E-05)
number of electron 1237.9999934 magnetization
augmentation part 45.8067788 magnetization
Broyden mixing:
rms(total) = 0.33292E-03 rms(broyden)= 0.33283E-03
rms(prec ) = 0.39202E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3418
6.9737 3.3329 2.6307 2.6307 2.1936 2.1936 1.3124 1.3124 1.0723 1.0723
0.1310 0.8780 0.8780 0.2643 0.9505 0.7781 0.7781 0.3595 0.7916 0.7916
0.5784 0.5784 0.6723 0.6723 0.5229 0.5384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 323278.18328761
-Hartree energ DENC = -433767.04548725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5133.83084813
PAW double counting = 188401.48827003 -187282.71047300
entropy T*S EENTRO = -0.06900307
eigenvalues EBANDS = -15011.50623426
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1395.16950609 eV
energy without entropy = -1395.10050302 energy(sigma->0) = -1395.14650506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.2906: real time 0.2905
SETDIJ: cpu time 0.0529: real time 0.0529
EDDAV: cpu time 29.0792: real time 29.1275
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 0.4373: real time 0.4451
MIXING: cpu time 0.0394: real time 0.0394
--------------------------------------------
LOOP: cpu time 29.9024: real time 29.9583
eigenvalue-minimisations : 4496
total energy-change (2. order) :-0.1154155E-04 (-0.4476891E-06)
number of electron 1237.9999934 magnetization
augmentation part 45.8067535 magnetization
Broyden mixing:
rms(total) = 0.24732E-03 rms(broyden)= 0.24729E-03
rms(prec ) = 0.28028E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3593
7.0223 3.5093 2.6702 2.6702 2.3031 2.3031 1.4555 1.4555 1.1445 1.1445
0.1310 0.2643 0.8749 0.8749 0.9373 0.9373 0.7795 0.7795 0.3595 0.5784
0.5784 0.7345 0.7345 0.6982 0.6982 0.5225 0.5398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 323278.18328761
-Hartree energ DENC = -433767.01641549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5133.83054535
PAW double counting = 188401.69112948 -187282.91209388
entropy T*S EENTRO = -0.06900945
eigenvalues EBANDS = -15011.53624698
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1395.16951763 eV
energy without entropy = -1395.10050819 energy(sigma->0) = -1395.14651448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.2844: real time 0.2843
SETDIJ: cpu time 0.0533: real time 0.0533
EDDAV: cpu time 24.9629: real time 25.0145
DOS: cpu time 0.0026: real time 0.0026
--------------------------------------------
LOOP: cpu time 25.3035: real time 25.3550
eigenvalue-minimisations : 4216
total energy-change (2. order) :-0.2994348E-05 (-0.1301543E-06)
number of electron 1237.9999934 magnetization
augmentation part 45.8067535 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 323278.18328761
-Hartree energ DENC = -433766.99101939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5133.83033284
PAW double counting = 188401.86844631 -187283.09022076
entropy T*S EENTRO = -0.06901401
eigenvalues EBANDS = -15011.56061896
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1395.16952062 eV
energy without entropy = -1395.10050662 energy(sigma->0) = -1395.14651596
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0638 0.7089 1.0894
(the norm of the test charge is 1.0000)
1 -77.6310 2 -77.3334 3 -77.3033 4 -77.3230 5 -77.2653
6 -77.2445 7 -77.1271 8 -77.2013 9 -77.6335 10 -77.4295
11 -77.3094 12 -77.3183 13 -77.2641 14 -77.2503 15 -77.1719
16 -77.1970 17 -77.6151 18 -77.4541 19 -77.2897 20 -77.2908
21 -77.2507 22 -77.2311 23 -77.1285 24 -77.1854 25 -77.6484
26 -77.0424 27 -77.3091 28 -77.1775 29 -77.2865 30 -77.2549
31 -77.1153 32 -77.2210 33 -77.6762 34 -77.1832 35 -77.2947
36 -77.2684 37 -77.2143 38 -77.2457 39 -75.9705 40 -77.2039
41 -77.6378 42 -76.8071 43 -77.3165 44 -77.2600 45 -77.2563
46 -77.2242 47 -77.1508 48 -77.1972 49 -77.6508 50 -77.5324
51 -77.2941 52 -77.2815 53 -77.2819 54 -77.2187 55 -77.1443
56 -77.1875 57 -77.6352 58 -77.3917 59 -77.3061 60 -77.2863
61 -77.2573 62 -77.2278 63 -76.9971 64 -77.1850 65 -77.6390
66 -77.5372 67 -77.3014 68 -77.2672 69 -77.2539 70 -77.2343
71 -77.0800 72 -77.1813 73 -62.7139 74 -62.3376 75 -62.5330
76 -62.5509 77 -62.5063 78 -62.5261 79 -62.1788 80 -62.2136
81 -62.7203 82 -62.5409 83 -62.5293 84 -62.5344 85 -62.5179
86 -62.5272 87 -62.2055 88 -62.2118 89 -62.7102 90 -62.7979
91 -62.5330 92 -62.5324 93 -62.5123 94 -62.5231 95 -62.1820
96 -62.2029 97 -62.7294 98 -62.3006 99 -62.5393 100 -62.5192
101 -62.4643 102 -62.5300 103 -62.5027 104 -62.2203 105 -62.7302
106 -62.3522 107 -62.5370 108 -62.5262 109 -61.8253 110 -62.5276
111 -66.7064 112 -62.2143 113 -62.7266 114 -62.6964 115 -62.5286
116 -62.5178 117 -62.5246 118 -62.5245 119 -62.1271 120 -62.2081
121 -62.7200 122 -62.7860 123 -62.5393 124 -62.5264 125 -62.4578
126 -62.5190 127 -62.2741 128 -62.2080 129 -62.7218 130 -62.7840
131 -62.5265 132 -62.5231 133 -62.5008 134 -62.5218 135 -61.9637
136 -62.2075 137 -62.7153 138 -62.8715 139 -62.5310 140 -62.5297
141 -62.5026 142 -62.5299 143 -62.1021 144 -62.2147 145-103.8978
E-fermi : 7.0468 XC(G=0): -8.8930 alpha+bet :-12.4879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -42.7852 2.00000
2 -42.7564 2.00000
3 -42.7400 2.00000
4 -42.7358 2.00000
5 -42.7326 2.00000
6 -42.7131 2.00000
7 -42.7061 2.00000
8 -42.6997 2.00000
9 -42.6893 2.00000
10 -42.6704 2.00000
11 -42.6506 2.00000
12 -42.6234 2.00000
13 -42.6128 2.00000
14 -42.5613 2.00000
15 -42.5407 2.00000
16 -42.5145 2.00000
17 -42.5102 2.00000
18 -42.5031 2.00000
19 -42.4758 2.00000
20 -42.4726 2.00000
21 -42.4702 2.00000
22 -42.4662 2.00000
23 -42.4584 2.00000
24 -42.4574 2.00000
25 -42.4509 2.00000
26 -42.4447 2.00000
27 -42.4337 2.00000
28 -42.4283 2.00000
29 -42.4245 2.00000
30 -42.4228 2.00000
31 -42.4200 2.00000
32 -42.4190 2.00000
33 -42.4183 2.00000
34 -42.4121 2.00000
35 -42.4082 2.00000
36 -42.4050 2.00000
37 -42.3992 2.00000
38 -42.3948 2.00000
39 -42.3889 2.00000
40 -42.3856 2.00000
41 -42.3814 2.00000
42 -42.3793 2.00000
43 -42.3785 2.00000
44 -42.3768 2.00000
45 -42.3728 2.00000
46 -42.3695 2.00000
47 -42.3667 2.00000
48 -42.3654 2.00000
49 -42.3595 2.00000
50 -42.3571 2.00000
51 -42.3542 2.00000
52 -42.3530 2.00000
53 -42.3478 2.00000
54 -42.3465 2.00000
55 -42.3445 2.00000
56 -42.3433 2.00000
57 -42.3372 2.00000
58 -42.3292 2.00000
59 -42.3198 2.00000
60 -42.3159 2.00000
61 -42.3142 2.00000
62 -42.3111 2.00000
63 -42.3100 2.00000
64 -42.3042 2.00000
65 -42.2954 2.00000
66 -42.2894 2.00000
67 -42.2816 2.00000
68 -42.2698 2.00000
69 -42.2438 2.00000
70 -42.2345 2.00000
71 -42.1573 2.00000
72 -41.9632 2.00000
73 -24.4956 2.00000
74 -24.0164 2.00000
75 -21.7074 2.00000
76 -21.4858 2.00000
77 -21.2330 2.00000
78 -21.2269 2.00000
79 -21.2218 2.00000
80 -21.2205 2.00000
81 -21.2025 2.00000
82 -21.1915 2.00000
83 -21.1906 2.00000
84 -21.1886 2.00000
85 -21.1822 2.00000
86 -21.1750 2.00000
87 -21.1669 2.00000
88 -21.1621 2.00000
89 -21.1367 2.00000
90 -21.1315 2.00000
91 -21.1287 2.00000
92 -21.1182 2.00000
93 -21.1122 2.00000
94 -21.1076 2.00000
95 -21.0965 2.00000
96 -21.0902 2.00000
97 -21.0866 2.00000
98 -21.0809 2.00000
99 -21.0796 2.00000
100 -21.0762 2.00000
101 -21.0690 2.00000
102 -21.0615 2.00000
103 -21.0515 2.00000
104 -21.0398 2.00000
105 -21.0328 2.00000
106 -21.0260 2.00000
107 -21.0113 2.00000
108 -21.0070 2.00000
109 -21.0011 2.00000
110 -20.9986 2.00000
111 -20.9973 2.00000
112 -20.9961 2.00000
113 -20.9850 2.00000
114 -20.9750 2.00000
115 -20.9725 2.00000
116 -20.9717 2.00000
117 -20.9687 2.00000
118 -20.9670 2.00000
119 -20.9649 2.00000
120 -20.9627 2.00000
121 -20.9621 2.00000
122 -20.9594 2.00000
123 -20.9566 2.00000
124 -20.9527 2.00000
125 -20.9520 2.00000
126 -20.9456 2.00000
127 -20.9451 2.00000
128 -20.9426 2.00000
129 -20.9379 2.00000
130 -20.9347 2.00000
131 -20.9327 2.00000
132 -20.9247 2.00000
133 -20.9193 2.00000
134 -20.9174 2.00000
135 -20.9164 2.00000
136 -20.9129 2.00000
137 -20.9094 2.00000
138 -20.9078 2.00000
139 -20.9047 2.00000
140 -20.9017 2.00000
141 -20.8972 2.00000
142 -20.8925 2.00000
143 -20.8894 2.00000
144 -20.8767 2.00000
145 -20.8602 2.00000
146 -20.8549 2.00000
147 -20.8491 2.00000
148 -20.8408 2.00000
149 -20.8354 2.00000
150 -20.8286 2.00000
151 -20.8223 2.00000
152 -20.8160 2.00000
153 -20.8042 2.00000
154 -20.8026 2.00000
155 -20.7995 2.00000
156 -20.7792 2.00000
157 -20.7739 2.00000
158 -20.7711 2.00000
159 -20.7658 2.00000
160 -20.7574 2.00000
161 -20.7455 2.00000
162 -20.7276 2.00000
163 -20.7240 2.00000
164 -20.7209 2.00000
165 -20.7123 2.00000
166 -20.6959 2.00000
167 -20.6931 2.00000
168 -20.6850 2.00000
169 -20.6750 2.00000
170 -20.6743 2.00000
171 -20.6587 2.00000
172 -20.6555 2.00000
173 -20.6370 2.00000
174 -20.6218 2.00000
175 -20.6070 2.00000
176 -20.5796 2.00000
177 -20.5765 2.00000
178 -20.5758 2.00000
179 -20.5668 2.00000
180 -20.5649 2.00000
181 -20.5608 2.00000
182 -20.5594 2.00000
183 -20.5584 2.00000
184 -20.5549 2.00000
185 -20.5488 2.00000
186 -20.5432 2.00000
187 -20.5354 2.00000
188 -20.5279 2.00000
189 -20.5174 2.00000
190 -20.5104 2.00000
191 -20.5007 2.00000
192 -20.4979 2.00000
193 -20.4952 2.00000
194 -20.4936 2.00000
195 -20.4920 2.00000
196 -20.4853 2.00000
197 -20.4822 2.00000
198 -20.4814 2.00000
199 -20.4800 2.00000
200 -20.4742 2.00000
201 -20.4679 2.00000
202 -20.4605 2.00000
203 -20.4600 2.00000
204 -20.4568 2.00000
205 -20.4543 2.00000
206 -20.4500 2.00000
207 -20.4441 2.00000
208 -20.4398 2.00000
209 -20.4343 2.00000
210 -20.4286 2.00000
211 -20.4247 2.00000
212 -20.4205 2.00000
213 -20.4167 2.00000
214 -20.4133 2.00000
215 -20.4113 2.00000
216 -20.4092 2.00000
217 -20.4036 2.00000
218 -20.4031 2.00000
219 -20.3963 2.00000
220 -20.3941 2.00000
221 -20.3900 2.00000
222 -20.3838 2.00000
223 -20.3767 2.00000
224 -20.3757 2.00000
225 -20.3729 2.00000
226 -20.3679 2.00000
227 -20.3672 2.00000
228 -20.3654 2.00000
229 -20.3648 2.00000
230 -20.3645 2.00000
231 -20.3587 2.00000
232 -20.3568 2.00000
233 -20.3509 2.00000
234 -20.3493 2.00000
235 -20.3465 2.00000
236 -20.3422 2.00000
237 -20.3383 2.00000
238 -20.3371 2.00000
239 -20.3355 2.00000
240 -20.3291 2.00000
241 -20.3258 2.00000
242 -20.3229 2.00000
243 -20.3170 2.00000
244 -20.3147 2.00000
245 -20.3110 2.00000
246 -20.3083 2.00000
247 -20.3078 2.00000
248 -20.3054 2.00000
249 -20.2983 2.00000
250 -20.2978 2.00000
251 -20.2951 2.00000
252 -20.2947 2.00000
253 -20.2860 2.00000
254 -20.2821 2.00000
255 -20.2738 2.00000
256 -20.2684 2.00000
257 -20.2665 2.00000
258 -20.2629 2.00000
259 -20.2603 2.00000
260 -20.2571 2.00000
261 -20.2546 2.00000
262 -20.2539 2.00000
263 -20.2464 2.00000
264 -20.2423 2.00000
265 -20.2401 2.00000
266 -20.2372 2.00000
267 -20.2261 2.00000
268 -20.2210 2.00000
269 -20.2188 2.00000
270 -20.2162 2.00000
271 -20.2151 2.00000
272 -20.2086 2.00000
273 -20.1999 2.00000
274 -20.1989 2.00000
275 -20.1977 2.00000
276 -20.1927 2.00000
277 -20.1914 2.00000
278 -20.1905 2.00000
279 -20.1844 2.00000
280 -20.1712 2.00000
281 -20.1637 2.00000
282 -20.1590 2.00000
283 -20.1464 2.00000
284 -20.1409 2.00000
285 -20.1256 2.00000
286 -20.1081 2.00000
287 -20.0450 2.00000
288 -20.0046 2.00000
289 -19.6326 2.00000
290 -18.7356 2.00000
291 -17.9851 2.00000
292 -17.0653 2.00000
293 -16.1678 2.00000
294 -9.1692 2.00000
295 -8.9407 2.00000
296 -8.7021 2.00000
297 -8.6627 2.00000
298 -8.4851 2.00000
299 -8.4438 2.00000
300 -8.3782 2.00000
301 -8.3540 2.00000
302 -8.3509 2.00000
303 -8.3361 2.00000
304 -8.3013 2.00000
305 -8.2747 2.00000
306 -8.2673 2.00000
307 -8.2212 2.00000
308 -8.1753 2.00000
309 -8.1573 2.00000
310 -8.1521 2.00000
311 -8.1302 2.00000
312 -8.1180 2.00000
313 -8.1088 2.00000
314 -8.1039 2.00000
315 -8.0937 2.00000
316 -8.0791 2.00000
317 -8.0591 2.00000
318 -8.0563 2.00000
319 -8.0488 2.00000
320 -8.0149 2.00000
321 -7.9599 2.00000
322 -7.9446 2.00000
323 -7.9158 2.00000
324 -7.9124 2.00000
325 -7.9042 2.00000
326 -7.8816 2.00000
327 -7.8744 2.00000
328 -7.8714 2.00000
329 -7.8667 2.00000
330 -7.8519 2.00000
331 -7.8419 2.00000
332 -7.8281 2.00000
333 -7.8025 2.00000
334 -7.7943 2.00000
335 -7.7928 2.00000
336 -7.7755 2.00000
337 -7.7538 2.00000
338 -7.6616 2.00000
339 -7.6522 2.00000
340 -7.6258 2.00000
341 -7.5777 2.00000
342 -7.5587 2.00000
343 -7.5552 2.00000
344 -7.5393 2.00000
345 -7.5238 2.00000
346 -7.5145 2.00000
347 -7.5047 2.00000
348 -7.4886 2.00000
349 -7.4742 2.00000
350 -7.4668 2.00000
351 -7.4626 2.00000
352 -7.4600 2.00000
353 -7.4590 2.00000
354 -7.3831 2.00000
355 -7.3462 2.00000
356 -7.2382 2.00000
357 -7.1544 2.00000
358 -7.1327 2.00000
359 -7.1289 2.00000
360 -7.1283 2.00000
361 -7.1219 2.00000
362 -7.0296 2.00000
363 -7.0210 2.00000
364 -6.9282 2.00000
365 -6.8526 2.00000
366 -1.3613 2.00000
367 -1.0666 2.00000
368 0.0521 2.00000
369 0.0673 2.00000
370 0.0706 2.00000
371 0.0733 2.00000
372 0.0901 2.00000
373 0.1017 2.00000
374 0.1112 2.00000
375 0.1270 2.00000
376 0.2592 2.00000
377 0.3746 2.00000
378 0.4103 2.00000
379 0.4407 2.00000
380 0.4568 2.00000
381 0.5118 2.00000
382 0.5221 2.00000
383 0.5402 2.00000
384 0.5763 2.00000
385 0.6967 2.00000
386 0.7036 2.00000
387 0.7244 2.00000
388 0.7288 2.00000
389 0.7318 2.00000
390 0.7367 2.00000
391 0.7505 2.00000
392 0.7579 2.00000
393 0.7702 2.00000
394 0.7717 2.00000
395 0.8003 2.00000
396 0.8477 2.00000
397 0.9042 2.00000
398 0.9111 2.00000
399 0.9224 2.00000
400 0.9358 2.00000
401 0.9896 2.00000
402 1.0087 2.00000
403 1.0476 2.00000
404 1.0515 2.00000
405 1.0987 2.00000
406 1.1326 2.00000
407 1.1472 2.00000
408 1.1524 2.00000
409 1.1996 2.00000
410 1.2026 2.00000
411 1.2170 2.00000
412 1.2219 2.00000
413 1.2244 2.00000
414 1.2328 2.00000
415 1.2369 2.00000
416 1.2409 2.00000
417 1.2531 2.00000
418 1.2800 2.00000
419 1.3028 2.00000
420 1.3545 2.00000
421 1.4075 2.00000
422 1.4133 2.00000
423 1.4551 2.00000
424 1.4944 2.00000
425 1.5619 2.00000
426 1.6106 2.00000
427 1.6239 2.00000
428 1.6279 2.00000
429 1.6315 2.00000
430 1.6372 2.00000
431 1.6430 2.00000
432 1.6687 2.00000
433 1.6717 2.00000
434 1.6796 2.00000
435 1.6912 2.00000
436 1.7131 2.00000
437 1.7290 2.00000
438 1.7753 2.00000
439 1.7765 2.00000
440 1.7781 2.00000
441 1.7794 2.00000
442 1.7911 2.00000
443 1.8010 2.00000
444 1.8191 2.00000
445 1.8258 2.00000
446 1.8311 2.00000
447 1.8358 2.00000
448 1.8446 2.00000
449 1.8530 2.00000
450 1.8577 2.00000
451 1.8828 2.00000
452 1.8844 2.00000
453 1.8878 2.00000
454 1.8938 2.00000
455 1.9008 2.00000
456 1.9073 2.00000
457 1.9166 2.00000
458 1.9175 2.00000
459 1.9231 2.00000
460 1.9277 2.00000
461 1.9370 2.00000
462 1.9469 2.00000
463 1.9550 2.00000
464 1.9685 2.00000
465 1.9706 2.00000
466 1.9744 2.00000
467 1.9778 2.00000
468 1.9878 2.00000
469 1.9912 2.00000
470 2.0037 2.00000
471 2.0127 2.00000
472 2.0201 2.00000
473 2.0216 2.00000
474 2.0297 2.00000
475 2.0314 2.00000
476 2.0341 2.00000
477 2.0433 2.00000
478 2.0719 2.00000
479 2.0996 2.00000
480 2.1061 2.00000
481 2.1083 2.00000
482 2.1186 2.00000
483 2.1284 2.00000
484 2.1414 2.00000
485 2.1598 2.00000
486 2.1639 2.00000
487 2.1904 2.00000
488 2.2082 2.00000
489 2.2238 2.00000
490 2.2306 2.00000
491 2.2338 2.00000
492 2.2346 2.00000
493 2.2377 2.00000
494 2.2443 2.00000
495 2.2605 2.00000
496 2.2737 2.00000
497 2.2781 2.00000
498 2.2794 2.00000
499 2.2827 2.00000
500 2.2957 2.00000
501 2.3106 2.00000
502 2.3128 2.00000
503 2.3175 2.00000
504 2.3249 2.00000
505 2.3361 2.00000
506 2.3558 2.00000
507 2.3664 2.00000
508 2.3765 2.00000
509 2.3814 2.00000
510 2.3915 2.00000
511 2.4080 2.00000
512 2.4175 2.00000
513 2.4210 2.00000
514 2.4243 2.00000
515 2.4255 2.00000
516 2.4322 2.00000
517 2.4384 2.00000
518 2.4533 2.00000
519 2.4700 2.00000
520 2.4826 2.00000
521 2.4949 2.00000
522 2.5031 2.00000
523 2.5190 2.00000
524 2.5520 2.00000
525 2.5792 2.00000
526 2.6015 2.00000
527 2.6252 2.00000
528 2.6373 2.00000
529 2.6851 2.00000
530 2.7000 2.00000
531 2.7512 2.00000
532 2.7631 2.00000
533 2.7776 2.00000
534 2.7893 2.00000
535 2.7980 2.00000
536 2.8405 2.00000
537 2.8595 2.00000
538 2.8670 2.00000
539 2.8851 2.00000
540 2.9002 2.00000
541 2.9194 2.00000
542 2.9238 2.00000
543 2.9653 2.00000
544 2.9886 2.00000
545 3.0097 2.00000
546 3.0326 2.00000
547 3.1078 2.00000
548 3.1491 2.00000
549 3.1872 2.00000
550 3.1978 2.00000
551 3.2433 2.00000
552 3.2782 2.00000
553 3.3246 2.00000
554 3.3637 2.00000
555 3.3697 2.00000
556 3.3858 2.00000
557 3.4924 2.00000
558 3.5175 2.00000
559 3.5588 2.00000
560 3.5633 2.00000
561 3.5873 2.00000
562 3.6365 2.00000
563 3.6398 2.00000
564 3.6433 2.00000
565 3.6485 2.00000
566 3.6605 2.00000
567 3.6658 2.00000
568 3.7032 2.00000
569 3.7303 2.00000
570 3.7379 2.00000
571 3.7681 2.00000
572 3.8158 2.00000
573 3.8547 2.00000
574 3.9078 2.00000
575 3.9224 2.00000
576 3.9346 2.00000
577 4.0037 2.00000
578 4.0577 2.00000
579 4.1354 2.00000
580 4.2313 2.00000
581 4.2912 2.00000
582 4.3308 2.00000
583 4.4978 2.00000
584 4.5352 2.00000
585 4.5394 2.00000
586 4.5470 2.00000
587 4.5886 2.00000
588 4.6843 2.00000
589 4.6942 2.00000
590 5.1634 2.00000
591 5.3698 2.00000
592 5.3847 2.00000
593 5.4557 2.00000
594 5.5380 2.00000
595 5.6520 2.00000
596 5.7631 2.00000
597 6.1995 2.00000
598 6.3157 2.00000
599 6.3477 2.00001
600 6.3957 2.00004
601 6.4176 2.00008
602 6.4393 2.00015
603 6.4628 2.00029
604 6.4827 2.00049
605 6.5286 2.00153
606 6.5501 2.00249
607 6.5894 2.00569
608 6.6913 2.03062
609 6.7300 2.04763
610 6.7739 2.06598
611 6.8446 2.05243
612 6.8994 1.94421
613 6.9632 1.64316
614 6.9827 1.51264
615 7.0617 0.87439
616 7.0756 0.75857
617 7.1986 0.04243
618 7.3021 -0.07014
619 7.3512 -0.05333
620 7.3923 -0.03471
621 7.4077 -0.02851
622 7.4475 -0.01581
623 7.4644 -0.01190
624 7.4788 -0.00921
625 7.5069 -0.00539
626 7.5125 -0.00481
627 7.5191 -0.00420
628 7.5349 -0.00301
629 7.5514 -0.00209
630 7.5624 -0.00162
631 7.5766 -0.00116
632 7.5876 -0.00089
633 7.6200 -0.00039
634 7.6227 -0.00036
635 7.6253 -0.00034
636 7.6286 -0.00031
637 7.6492 -0.00017
638 7.6839 -0.00006
639 7.7543 -0.00001
640 7.7625 -0.00001
641 7.7773 -0.00000
642 7.8051 -0.00000
643 7.8111 -0.00000
644 7.8448 -0.00000
645 7.8492 -0.00000
646 7.8686 -0.00000
647 7.9059 -0.00000
648 7.9387 -0.00000
649 7.9707 -0.00000
650 8.0250 -0.00000
651 8.0284 -0.00000
652 8.0604 -0.00000
653 8.0835 -0.00000
654 8.1100 -0.00000
655 8.1285 -0.00000
656 8.1622 -0.00000
657 8.1764 -0.00000
658 8.1819 -0.00000
659 8.1845 -0.00000
660 8.2010 -0.00000
661 8.2313 -0.00000
662 8.2494 -0.00000
663 8.2663 -0.00000
664 8.2713 -0.00000
665 8.2946 -0.00000
666 8.3045 -0.00000
667 8.3207 -0.00000
668 8.3281 -0.00000
669 8.3442 -0.00000
670 8.3514 -0.00000
671 8.3598 -0.00000
672 8.3701 -0.00000
673 8.3968 -0.00000
674 8.5375 -0.00000
675 8.5559 -0.00000
676 8.5986 -0.00000
677 8.6285 -0.00000
678 8.6661 -0.00000
679 8.6779 -0.00000
680 8.6975 -0.00000
681 8.7104 -0.00000
682 8.7436 -0.00000
683 8.7496 -0.00000
684 8.7644 -0.00000
685 8.8024 -0.00000
686 8.8181 -0.00000
687 8.8219 -0.00000
688 8.8408 -0.00000
689 8.8733 -0.00000
690 8.8755 -0.00000
691 8.8917 -0.00000
692 8.9105 -0.00000
693 8.9398 -0.00000
694 8.9612 -0.00000
695 8.9847 -0.00000
696 9.0193 -0.00000
697 9.0288 -0.00000
698 9.0700 -0.00000
699 9.0814 -0.00000
700 9.1271 -0.00000
701 9.1459 -0.00000
702 9.1782 -0.00000
703 9.1800 -0.00000
704 9.2166 -0.00000
705 9.2219 -0.00000
706 9.2407 -0.00000
707 9.2686 -0.00000
708 9.2794 -0.00000
709 9.2849 -0.00000
710 9.2924 -0.00000
711 9.3090 -0.00000
712 9.3540 -0.00000
713 9.3719 -0.00000
714 9.3807 -0.00000
715 9.3827 -0.00000
716 9.4015 -0.00000
717 9.4159 -0.00000
718 9.4310 -0.00000
719 9.4450 -0.00000
720 9.4643 -0.00000
721 9.4679 -0.00000
722 9.4909 -0.00000
723 9.5003 -0.00000
724 9.5120 -0.00000
725 9.5146 -0.00000
726 9.5381 -0.00000
727 9.5735 -0.00000
728 9.6001 -0.00000
729 9.6476 -0.00000
730 9.6973 -0.00000
731 9.7065 -0.00000
732 9.7470 -0.00000
733 9.7805 -0.00000
734 9.7818 -0.00000
735 9.7848 -0.00000
736 9.7900 -0.00000
737 9.8017 -0.00000
738 9.8317 -0.00000
739 9.8425 -0.00000
740 9.8737 -0.00000
741 9.9093 -0.00000
742 9.9126 -0.00000
743 9.9307 -0.00000
744 9.9507 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -42.7797 2.00000
2 -42.7620 2.00000
3 -42.7432 2.00000
4 -42.7303 2.00000
5 -42.7263 2.00000
6 -42.7216 2.00000
7 -42.7170 2.00000
8 -42.6942 2.00000
9 -42.6838 2.00000
10 -42.6670 2.00000
11 -42.6536 2.00000
12 -42.6241 2.00000
13 -42.6127 2.00000
14 -42.5613 2.00000
15 -42.5211 2.00000
16 -42.5175 2.00000
17 -42.5127 2.00000
18 -42.5038 2.00000
19 -42.4973 2.00000
20 -42.4877 2.00000
21 -42.4622 2.00000
22 -42.4572 2.00000
23 -42.4549 2.00000
24 -42.4516 2.00000
25 -42.4460 2.00000
26 -42.4408 2.00000
27 -42.4397 2.00000
28 -42.4377 2.00000
29 -42.4350 2.00000
30 -42.4283 2.00000
31 -42.4249 2.00000
32 -42.4123 2.00000
33 -42.4085 2.00000
34 -42.4078 2.00000
35 -42.4047 2.00000
36 -42.4017 2.00000
37 -42.3997 2.00000
38 -42.3975 2.00000
39 -42.3935 2.00000
40 -42.3851 2.00000
41 -42.3819 2.00000
42 -42.3784 2.00000
43 -42.3760 2.00000
44 -42.3751 2.00000
45 -42.3707 2.00000
46 -42.3691 2.00000
47 -42.3674 2.00000
48 -42.3632 2.00000
49 -42.3618 2.00000
50 -42.3597 2.00000
51 -42.3549 2.00000
52 -42.3511 2.00000
53 -42.3445 2.00000
54 -42.3428 2.00000
55 -42.3420 2.00000
56 -42.3408 2.00000
57 -42.3403 2.00000
58 -42.3379 2.00000
59 -42.3318 2.00000
60 -42.3136 2.00000
61 -42.3112 2.00000
62 -42.3089 2.00000
63 -42.3048 2.00000
64 -42.3035 2.00000
65 -42.2958 2.00000
66 -42.2897 2.00000
67 -42.2810 2.00000
68 -42.2729 2.00000
69 -42.2461 2.00000
70 -42.2312 2.00000
71 -42.1573 2.00000
72 -41.9632 2.00000
73 -24.4956 2.00000
74 -24.0164 2.00000
75 -21.7096 2.00000
76 -21.4925 2.00000
77 -21.3254 2.00000
78 -21.3250 2.00000
79 -21.2588 2.00000
80 -21.2401 2.00000
81 -21.1915 2.00000
82 -21.1804 2.00000
83 -21.1707 2.00000
84 -21.1696 2.00000
85 -21.1653 2.00000
86 -21.1608 2.00000
87 -21.1499 2.00000
88 -21.1432 2.00000
89 -21.1367 2.00000
90 -21.1269 2.00000
91 -21.1215 2.00000
92 -21.1199 2.00000
93 -21.1150 2.00000
94 -21.1124 2.00000
95 -21.1105 2.00000
96 -21.0964 2.00000
97 -21.0949 2.00000
98 -21.0936 2.00000
99 -21.0927 2.00000
100 -21.0867 2.00000
101 -21.0849 2.00000
102 -21.0741 2.00000
103 -21.0643 2.00000
104 -21.0632 2.00000
105 -21.0571 2.00000
106 -21.0491 2.00000
107 -21.0476 2.00000
108 -21.0461 2.00000
109 -21.0434 2.00000
110 -21.0378 2.00000
111 -21.0349 2.00000
112 -21.0296 2.00000
113 -21.0281 2.00000
114 -21.0256 2.00000
115 -21.0243 2.00000
116 -21.0237 2.00000
117 -21.0227 2.00000
118 -21.0196 2.00000
119 -21.0175 2.00000
120 -21.0133 2.00000
121 -21.0063 2.00000
122 -20.9999 2.00000
123 -20.9925 2.00000
124 -20.9839 2.00000
125 -20.9797 2.00000
126 -20.9709 2.00000
127 -20.9597 2.00000
128 -20.9543 2.00000
129 -20.9518 2.00000
130 -20.9428 2.00000
131 -20.9326 2.00000
132 -20.9227 2.00000
133 -20.9090 2.00000
134 -20.9035 2.00000
135 -20.9029 2.00000
136 -20.9001 2.00000
137 -20.8921 2.00000
138 -20.8901 2.00000
139 -20.8802 2.00000
140 -20.8724 2.00000
141 -20.8501 2.00000
142 -20.8439 2.00000
143 -20.8201 2.00000
144 -20.7975 2.00000
145 -20.7927 2.00000
146 -20.7903 2.00000
147 -20.7879 2.00000
148 -20.7765 2.00000
149 -20.7741 2.00000
150 -20.7731 2.00000
151 -20.7504 2.00000
152 -20.7443 2.00000
153 -20.7368 2.00000
154 -20.7338 2.00000
155 -20.7264 2.00000
156 -20.7188 2.00000
157 -20.6969 2.00000
158 -20.6915 2.00000
159 -20.6818 2.00000
160 -20.6757 2.00000
161 -20.6698 2.00000
162 -20.6682 2.00000
163 -20.6615 2.00000
164 -20.6610 2.00000
165 -20.6567 2.00000
166 -20.6491 2.00000
167 -20.6434 2.00000
168 -20.6431 2.00000
169 -20.6383 2.00000
170 -20.6339 2.00000
171 -20.6249 2.00000
172 -20.6125 2.00000
173 -20.6081 2.00000
174 -20.5996 2.00000
175 -20.5962 2.00000
176 -20.5875 2.00000
177 -20.5834 2.00000
178 -20.5810 2.00000
179 -20.5709 2.00000
180 -20.5641 2.00000
181 -20.5611 2.00000
182 -20.5582 2.00000
183 -20.5534 2.00000
184 -20.5512 2.00000
185 -20.5399 2.00000
186 -20.5394 2.00000
187 -20.5288 2.00000
188 -20.5196 2.00000
189 -20.5166 2.00000
190 -20.5135 2.00000
191 -20.5089 2.00000
192 -20.5078 2.00000
193 -20.5050 2.00000
194 -20.5038 2.00000
195 -20.5014 2.00000
196 -20.4925 2.00000
197 -20.4920 2.00000
198 -20.4846 2.00000
199 -20.4765 2.00000
200 -20.4726 2.00000
201 -20.4701 2.00000
202 -20.4684 2.00000
203 -20.4649 2.00000
204 -20.4610 2.00000
205 -20.4604 2.00000
206 -20.4585 2.00000
207 -20.4575 2.00000
208 -20.4540 2.00000
209 -20.4519 2.00000
210 -20.4456 2.00000
211 -20.4433 2.00000
212 -20.4395 2.00000
213 -20.4365 2.00000
214 -20.4342 2.00000
215 -20.4317 2.00000
216 -20.4243 2.00000
217 -20.4215 2.00000
218 -20.4191 2.00000
219 -20.4158 2.00000
220 -20.4131 2.00000
221 -20.4089 2.00000
222 -20.4068 2.00000
223 -20.3967 2.00000
224 -20.3934 2.00000
225 -20.3891 2.00000
226 -20.3814 2.00000
227 -20.3775 2.00000
228 -20.3700 2.00000
229 -20.3675 2.00000
230 -20.3661 2.00000
231 -20.3610 2.00000
232 -20.3593 2.00000
233 -20.3546 2.00000
234 -20.3522 2.00000
235 -20.3495 2.00000
236 -20.3437 2.00000
237 -20.3429 2.00000
238 -20.3418 2.00000
239 -20.3405 2.00000
240 -20.3374 2.00000
241 -20.3326 2.00000
242 -20.3264 2.00000
243 -20.3219 2.00000
244 -20.3156 2.00000
245 -20.3135 2.00000
246 -20.3127 2.00000
247 -20.3111 2.00000
248 -20.3070 2.00000
249 -20.3063 2.00000
250 -20.3013 2.00000
251 -20.3000 2.00000
252 -20.2983 2.00000
253 -20.2926 2.00000
254 -20.2873 2.00000
255 -20.2843 2.00000
256 -20.2824 2.00000
257 -20.2801 2.00000
258 -20.2753 2.00000
259 -20.2735 2.00000
260 -20.2669 2.00000
261 -20.2636 2.00000
262 -20.2599 2.00000
263 -20.2579 2.00000
264 -20.2572 2.00000
265 -20.2523 2.00000
266 -20.2482 2.00000
267 -20.2475 2.00000
268 -20.2438 2.00000
269 -20.2411 2.00000
270 -20.2396 2.00000
271 -20.2336 2.00000
272 -20.2323 2.00000
273 -20.2193 2.00000
274 -20.2164 2.00000
275 -20.2086 2.00000
276 -20.2079 2.00000
277 -20.2028 2.00000
278 -20.1960 2.00000
279 -20.1902 2.00000
280 -20.1870 2.00000
281 -20.1819 2.00000
282 -20.1698 2.00000
283 -20.1574 2.00000
284 -20.1462 2.00000
285 -20.1215 2.00000
286 -20.1061 2.00000
287 -20.0439 2.00000
288 -20.0237 2.00000
289 -19.6321 2.00000
290 -18.7353 2.00000
291 -17.9848 2.00000
292 -17.0656 2.00000
293 -16.1683 2.00000
294 -8.8323 2.00000
295 -8.8105 2.00000
296 -8.6471 2.00000
297 -8.5806 2.00000
298 -8.4605 2.00000
299 -8.4429 2.00000
300 -8.4382 2.00000
301 -8.4172 2.00000
302 -8.3979 2.00000
303 -8.3954 2.00000
304 -8.3905 2.00000
305 -8.3502 2.00000
306 -8.2990 2.00000
307 -8.2480 2.00000
308 -8.2302 2.00000
309 -8.2232 2.00000
310 -8.1973 2.00000
311 -8.1859 2.00000
312 -8.1707 2.00000
313 -8.1591 2.00000
314 -8.1447 2.00000
315 -8.1418 2.00000
316 -8.1259 2.00000
317 -8.1071 2.00000
318 -8.0623 2.00000
319 -8.0519 2.00000
320 -8.0453 2.00000
321 -8.0071 2.00000
322 -8.0032 2.00000
323 -7.9776 2.00000
324 -7.9631 2.00000
325 -7.9322 2.00000
326 -7.9173 2.00000
327 -7.9070 2.00000
328 -7.8951 2.00000
329 -7.8834 2.00000
330 -7.8571 2.00000
331 -7.7907 2.00000
332 -7.7848 2.00000
333 -7.7618 2.00000
334 -7.7534 2.00000
335 -7.7062 2.00000
336 -7.6991 2.00000
337 -7.6664 2.00000
338 -7.6606 2.00000
339 -7.6517 2.00000
340 -7.6369 2.00000
341 -7.6319 2.00000
342 -7.6185 2.00000
343 -7.6029 2.00000
344 -7.5955 2.00000
345 -7.5912 2.00000
346 -7.5703 2.00000
347 -7.5621 2.00000
348 -7.5413 2.00000
349 -7.4967 2.00000
350 -7.4585 2.00000
351 -7.4039 2.00000
352 -7.3454 2.00000
353 -7.2493 2.00000
354 -7.2391 2.00000
355 -7.2333 2.00000
356 -7.2272 2.00000
357 -7.2246 2.00000
358 -7.2235 2.00000
359 -7.1762 2.00000
360 -7.1698 2.00000
361 -7.0580 2.00000
362 -6.9885 2.00000
363 -6.9066 2.00000
364 -6.7607 2.00000
365 -6.6768 2.00000
366 -1.3890 2.00000
367 -1.0802 2.00000
368 -0.4948 2.00000
369 -0.4838 2.00000
370 -0.1676 2.00000
371 -0.1292 2.00000
372 0.1003 2.00000
373 0.1791 2.00000
374 0.2200 2.00000
375 0.2333 2.00000
376 0.2353 2.00000
377 0.2408 2.00000
378 0.2478 2.00000
379 0.2503 2.00000
380 0.2699 2.00000
381 0.2969 2.00000
382 0.3755 2.00000
383 0.4989 2.00000
384 0.5253 2.00000
385 0.5503 2.00000
386 0.5660 2.00000
387 0.5868 2.00000
388 0.5902 2.00000
389 0.6028 2.00000
390 0.7069 2.00000
391 0.7310 2.00000
392 0.8137 2.00000
393 0.8369 2.00000
394 0.8495 2.00000
395 0.8840 2.00000
396 0.9065 2.00000
397 0.9250 2.00000
398 0.9342 2.00000
399 0.9717 2.00000
400 1.0073 2.00000
401 1.0185 2.00000
402 1.0306 2.00000
403 1.0413 2.00000
404 1.0720 2.00000
405 1.0955 2.00000
406 1.1153 2.00000
407 1.1255 2.00000
408 1.1475 2.00000
409 1.2758 2.00000
410 1.2869 2.00000
411 1.2909 2.00000
412 1.2958 2.00000
413 1.3340 2.00000
414 1.3405 2.00000
415 1.3546 2.00000
416 1.3855 2.00000
417 1.4039 2.00000
418 1.4283 2.00000
419 1.4385 2.00000
420 1.4531 2.00000
421 1.4599 2.00000
422 1.4720 2.00000
423 1.4750 2.00000
424 1.5015 2.00000
425 1.5210 2.00000
426 1.5385 2.00000
427 1.5616 2.00000
428 1.5852 2.00000
429 1.6063 2.00000
430 1.6268 2.00000
431 1.6349 2.00000
432 1.6456 2.00000
433 1.6507 2.00000
434 1.6563 2.00000
435 1.6713 2.00000
436 1.6747 2.00000
437 1.6843 2.00000
438 1.6883 2.00000
439 1.7140 2.00000
440 1.7577 2.00000
441 1.7729 2.00000
442 1.7962 2.00000
443 1.8014 2.00000
444 1.8260 2.00000
445 1.8488 2.00000
446 1.8859 2.00000
447 1.8895 2.00000
448 1.9070 2.00000
449 1.9205 2.00000
450 1.9482 2.00000
451 1.9650 2.00000
452 1.9664 2.00000
453 1.9810 2.00000
454 1.9896 2.00000
455 1.9941 2.00000
456 2.0025 2.00000
457 2.0135 2.00000
458 2.0307 2.00000
459 2.0385 2.00000
460 2.0449 2.00000
461 2.0510 2.00000
462 2.0539 2.00000
463 2.0638 2.00000
464 2.0684 2.00000
465 2.0737 2.00000
466 2.0780 2.00000
467 2.0860 2.00000
468 2.0997 2.00000
469 2.1027 2.00000
470 2.1041 2.00000
471 2.1158 2.00000
472 2.1227 2.00000
473 2.1298 2.00000
474 2.1318 2.00000
475 2.1355 2.00000
476 2.1377 2.00000
477 2.1416 2.00000
478 2.1461 2.00000
479 2.1587 2.00000
480 2.1669 2.00000
481 2.1722 2.00000
482 2.1812 2.00000
483 2.1892 2.00000
484 2.1958 2.00000
485 2.2041 2.00000
486 2.2199 2.00000
487 2.2222 2.00000
488 2.2300 2.00000
489 2.2443 2.00000
490 2.2574 2.00000
491 2.2632 2.00000
492 2.2760 2.00000
493 2.2953 2.00000
494 2.3358 2.00000
495 2.3411 2.00000
496 2.3454 2.00000
497 2.3592 2.00000
498 2.3689 2.00000
499 2.3833 2.00000
500 2.4067 2.00000
501 2.4161 2.00000
502 2.4233 2.00000
503 2.4383 2.00000
504 2.4429 2.00000
505 2.4525 2.00000
506 2.4852 2.00000
507 2.4916 2.00000
508 2.5062 2.00000
509 2.5158 2.00000
510 2.5338 2.00000
511 2.5427 2.00000
512 2.5544 2.00000
513 2.5667 2.00000
514 2.5734 2.00000
515 2.5926 2.00000
516 2.6015 2.00000
517 2.6073 2.00000
518 2.6161 2.00000
519 2.6293 2.00000
520 2.6381 2.00000
521 2.6593 2.00000
522 2.6864 2.00000
523 2.7032 2.00000
524 2.7363 2.00000
525 2.7412 2.00000
526 2.7462 2.00000
527 2.7603 2.00000
528 2.8047 2.00000
529 2.8204 2.00000
530 2.8230 2.00000
531 2.8490 2.00000
532 2.8634 2.00000
533 2.8767 2.00000
534 2.8787 2.00000
535 2.8848 2.00000
536 2.8999 2.00000
537 2.9075 2.00000
538 2.9133 2.00000
539 2.9192 2.00000
540 2.9250 2.00000
541 2.9322 2.00000
542 2.9411 2.00000
543 2.9637 2.00000
544 2.9786 2.00000
545 3.0068 2.00000
546 3.0143 2.00000
547 3.0337 2.00000
548 3.0430 2.00000
549 3.0443 2.00000
550 3.0544 2.00000
551 3.0643 2.00000
552 3.0656 2.00000
553 3.0812 2.00000
554 3.0885 2.00000
555 3.0938 2.00000
556 3.1042 2.00000
557 3.1129 2.00000
558 3.1236 2.00000
559 3.1323 2.00000
560 3.1563 2.00000
561 3.1704 2.00000
562 3.1944 2.00000
563 3.2097 2.00000
564 3.2144 2.00000
565 3.2249 2.00000
566 3.2626 2.00000
567 3.3373 2.00000
568 3.3522 2.00000
569 3.3971 2.00000
570 3.4074 2.00000
571 3.4369 2.00000
572 3.4458 2.00000
573 3.4690 2.00000
574 3.5458 2.00000
575 3.5798 2.00000
576 3.6082 2.00000
577 3.6110 2.00000
578 3.6251 2.00000
579 3.6823 2.00000
580 3.8480 2.00000
581 3.9485 2.00000
582 4.9826 2.00000
583 5.0500 2.00000
584 5.0562 2.00000
585 5.0952 2.00000
586 5.2584 2.00000
587 5.3205 2.00000
588 5.3446 2.00000
589 5.4706 2.00000
590 5.5177 2.00000
591 5.5507 2.00000
592 5.5833 2.00000
593 5.6131 2.00000
594 5.6537 2.00000
595 5.6792 2.00000
596 5.7158 2.00000
597 5.7463 2.00000
598 5.8099 2.00000
599 5.8362 2.00000
600 5.8992 2.00000
601 5.9009 2.00000
602 6.0367 2.00000
603 6.1540 2.00000
604 6.2535 2.00000
605 6.2582 2.00000
606 6.3303 2.00000
607 6.3506 2.00001
608 6.3935 2.00004
609 6.4256 2.00010
610 6.4319 2.00012
611 6.4962 2.00069
612 6.5995 2.00692
613 6.7177 2.04196
614 6.7604 2.06111
615 6.8097 2.07042
616 6.8803 1.99563
617 6.9099 1.90849
618 6.9501 1.72169
619 7.0623 0.86940
620 7.0747 0.76605
621 7.0837 0.69311
622 7.1228 0.40542
623 7.1425 0.28391
624 7.1514 0.23492
625 7.1938 0.05680
626 7.2847 -0.07052
627 7.2910 -0.07091
628 7.3734 -0.04309
629 7.3761 -0.04185
630 7.4486 -0.01553
631 7.4748 -0.00991
632 7.4792 -0.00914
633 7.5569 -0.00184
634 7.5765 -0.00116
635 7.5889 -0.00086
636 7.6347 -0.00026
637 7.6742 -0.00008
638 7.6839 -0.00006
639 7.7332 -0.00001
640 7.7867 -0.00000
641 7.8250 -0.00000
642 7.9222 -0.00000
643 7.9856 -0.00000
644 7.9950 -0.00000
645 8.0005 -0.00000
646 8.0305 -0.00000
647 8.0817 -0.00000
648 8.0997 -0.00000
649 8.1130 -0.00000
650 8.1600 -0.00000
651 8.1685 -0.00000
652 8.1732 -0.00000
653 8.2102 -0.00000
654 8.2363 -0.00000
655 8.2591 -0.00000
656 8.2737 -0.00000
657 8.2967 -0.00000
658 8.3029 -0.00000
659 8.3137 -0.00000
660 8.3145 -0.00000
661 8.3353 -0.00000
662 8.3407 -0.00000
663 8.3488 -0.00000
664 8.3569 -0.00000
665 8.3711 -0.00000
666 8.4308 -0.00000
667 8.4445 -0.00000
668 8.4627 -0.00000
669 8.5066 -0.00000
670 8.5322 -0.00000
671 8.5454 -0.00000
672 8.5664 -0.00000
673 8.6023 -0.00000
674 8.6338 -0.00000
675 8.6672 -0.00000
676 8.6752 -0.00000
677 8.6977 -0.00000
678 8.7216 -0.00000
679 8.7471 -0.00000
680 8.7618 -0.00000
681 8.7739 -0.00000
682 8.7938 -0.00000
683 8.8084 -0.00000
684 8.8175 -0.00000
685 8.8344 -0.00000
686 8.8531 -0.00000
687 8.8705 -0.00000
688 8.8886 -0.00000
689 8.9148 -0.00000
690 8.9450 -0.00000
691 8.9534 -0.00000
692 9.0188 -0.00000
693 9.0559 -0.00000
694 9.0583 -0.00000
695 9.0758 -0.00000
696 9.0871 -0.00000
697 9.1097 -0.00000
698 9.1130 -0.00000
699 9.1392 -0.00000
700 9.1477 -0.00000
701 9.1621 -0.00000
702 9.1857 -0.00000
703 9.2116 -0.00000
704 9.2298 -0.00000
705 9.2515 -0.00000
706 9.2635 -0.00000
707 9.3055 -0.00000
708 9.3282 -0.00000
709 9.3450 -0.00000
710 9.3764 -0.00000
711 9.3872 -0.00000
712 9.4050 -0.00000
713 9.4299 -0.00000
714 9.4332 -0.00000
715 9.4564 -0.00000
716 9.4624 -0.00000
717 9.4765 -0.00000
718 9.4931 -0.00000
719 9.5252 -0.00000
720 9.5558 -0.00000
721 9.5670 -0.00000
722 9.5711 -0.00000
723 9.5782 -0.00000
724 9.5960 -0.00000
725 9.6316 -0.00000
726 9.6405 -0.00000
727 9.6438 -0.00000
728 9.6618 -0.00000
729 9.6826 -0.00000
730 9.7106 -0.00000
731 9.7224 -0.00000
732 9.7395 -0.00000
733 9.7448 -0.00000
734 9.7608 -0.00000
735 9.7640 -0.00000
736 9.7735 -0.00000
737 9.7857 -0.00000
738 9.7963 -0.00000
739 9.8145 -0.00000
740 9.8246 -0.00000
741 9.8388 -0.00000
742 9.8586 -0.00000
743 9.8785 -0.00000
744 9.9080 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -42.7786 2.00000
2 -42.7648 2.00000
3 -42.7408 2.00000
4 -42.7319 2.00000
5 -42.7254 2.00000
6 -42.7218 2.00000
7 -42.7154 2.00000
8 -42.6972 2.00000
9 -42.6823 2.00000
10 -42.6682 2.00000
11 -42.6502 2.00000
12 -42.6265 2.00000
13 -42.6120 2.00000
14 -42.5625 2.00000
15 -42.5197 2.00000
16 -42.5186 2.00000
17 -42.5135 2.00000
18 -42.5018 2.00000
19 -42.4951 2.00000
20 -42.4910 2.00000
21 -42.4597 2.00000
22 -42.4586 2.00000
23 -42.4556 2.00000
24 -42.4519 2.00000
25 -42.4452 2.00000
26 -42.4414 2.00000
27 -42.4406 2.00000
28 -42.4396 2.00000
29 -42.4344 2.00000
30 -42.4254 2.00000
31 -42.4201 2.00000
32 -42.4176 2.00000
33 -42.4097 2.00000
34 -42.4072 2.00000
35 -42.4057 2.00000
36 -42.4042 2.00000
37 -42.3971 2.00000
38 -42.3943 2.00000
39 -42.3902 2.00000
40 -42.3863 2.00000
41 -42.3840 2.00000
42 -42.3813 2.00000
43 -42.3778 2.00000
44 -42.3755 2.00000
45 -42.3718 2.00000
46 -42.3690 2.00000
47 -42.3670 2.00000
48 -42.3639 2.00000
49 -42.3604 2.00000
50 -42.3597 2.00000
51 -42.3557 2.00000
52 -42.3495 2.00000
53 -42.3472 2.00000
54 -42.3454 2.00000
55 -42.3409 2.00000
56 -42.3403 2.00000
57 -42.3393 2.00000
58 -42.3354 2.00000
59 -42.3317 2.00000
60 -42.3140 2.00000
61 -42.3108 2.00000
62 -42.3090 2.00000
63 -42.3032 2.00000
64 -42.3006 2.00000
65 -42.2973 2.00000
66 -42.2908 2.00000
67 -42.2830 2.00000
68 -42.2680 2.00000
69 -42.2439 2.00000
70 -42.2356 2.00000
71 -42.1570 2.00000
72 -41.9635 2.00000
73 -24.4956 2.00000
74 -24.0164 2.00000
75 -21.7160 2.00000
76 -21.4952 2.00000
77 -21.3256 2.00000
78 -21.3249 2.00000
79 -21.2573 2.00000
80 -21.2433 2.00000
81 -21.1860 2.00000
82 -21.1810 2.00000
83 -21.1700 2.00000
84 -21.1656 2.00000
85 -21.1640 2.00000
86 -21.1613 2.00000
87 -21.1463 2.00000
88 -21.1439 2.00000
89 -21.1378 2.00000
90 -21.1225 2.00000
91 -21.1211 2.00000
92 -21.1168 2.00000
93 -21.1141 2.00000
94 -21.1135 2.00000
95 -21.1108 2.00000
96 -21.0992 2.00000
97 -21.0953 2.00000
98 -21.0937 2.00000
99 -21.0929 2.00000
100 -21.0848 2.00000
101 -21.0814 2.00000
102 -21.0732 2.00000
103 -21.0680 2.00000
104 -21.0596 2.00000
105 -21.0554 2.00000
106 -21.0543 2.00000
107 -21.0497 2.00000
108 -21.0488 2.00000
109 -21.0452 2.00000
110 -21.0414 2.00000
111 -21.0346 2.00000
112 -21.0313 2.00000
113 -21.0300 2.00000
114 -21.0259 2.00000
115 -21.0251 2.00000
116 -21.0240 2.00000
117 -21.0218 2.00000
118 -21.0202 2.00000
119 -21.0183 2.00000
120 -21.0121 2.00000
121 -21.0004 2.00000
122 -20.9971 2.00000
123 -20.9922 2.00000
124 -20.9841 2.00000
125 -20.9814 2.00000
126 -20.9673 2.00000
127 -20.9619 2.00000
128 -20.9584 2.00000
129 -20.9438 2.00000
130 -20.9327 2.00000
131 -20.9264 2.00000
132 -20.9184 2.00000
133 -20.9103 2.00000
134 -20.9038 2.00000
135 -20.9026 2.00000
136 -20.9016 2.00000
137 -20.8963 2.00000
138 -20.8847 2.00000
139 -20.8823 2.00000
140 -20.8720 2.00000
141 -20.8389 2.00000
142 -20.8279 2.00000
143 -20.8126 2.00000
144 -20.8025 2.00000
145 -20.7987 2.00000
146 -20.7925 2.00000
147 -20.7886 2.00000
148 -20.7762 2.00000
149 -20.7737 2.00000
150 -20.7727 2.00000
151 -20.7660 2.00000
152 -20.7483 2.00000
153 -20.7344 2.00000
154 -20.7299 2.00000
155 -20.7070 2.00000
156 -20.7019 2.00000
157 -20.6965 2.00000
158 -20.6895 2.00000
159 -20.6859 2.00000
160 -20.6798 2.00000
161 -20.6742 2.00000
162 -20.6716 2.00000
163 -20.6673 2.00000
164 -20.6628 2.00000
165 -20.6590 2.00000
166 -20.6572 2.00000
167 -20.6456 2.00000
168 -20.6440 2.00000
169 -20.6378 2.00000
170 -20.6360 2.00000
171 -20.6301 2.00000
172 -20.6242 2.00000
173 -20.6110 2.00000
174 -20.6029 2.00000
175 -20.5956 2.00000
176 -20.5860 2.00000
177 -20.5832 2.00000
178 -20.5800 2.00000
179 -20.5781 2.00000
180 -20.5598 2.00000
181 -20.5578 2.00000
182 -20.5513 2.00000
183 -20.5503 2.00000
184 -20.5471 2.00000
185 -20.5419 2.00000
186 -20.5353 2.00000
187 -20.5339 2.00000
188 -20.5247 2.00000
189 -20.5216 2.00000
190 -20.5189 2.00000
191 -20.5131 2.00000
192 -20.5105 2.00000
193 -20.5098 2.00000
194 -20.5067 2.00000
195 -20.4976 2.00000
196 -20.4950 2.00000
197 -20.4923 2.00000
198 -20.4838 2.00000
199 -20.4805 2.00000
200 -20.4770 2.00000
201 -20.4739 2.00000
202 -20.4702 2.00000
203 -20.4649 2.00000
204 -20.4626 2.00000
205 -20.4616 2.00000
206 -20.4584 2.00000
207 -20.4578 2.00000
208 -20.4563 2.00000
209 -20.4518 2.00000
210 -20.4487 2.00000
211 -20.4451 2.00000
212 -20.4432 2.00000
213 -20.4394 2.00000
214 -20.4380 2.00000
215 -20.4329 2.00000
216 -20.4253 2.00000
217 -20.4224 2.00000
218 -20.4201 2.00000
219 -20.4129 2.00000
220 -20.4123 2.00000
221 -20.4064 2.00000
222 -20.4049 2.00000
223 -20.3989 2.00000
224 -20.3961 2.00000
225 -20.3915 2.00000
226 -20.3841 2.00000
227 -20.3787 2.00000
228 -20.3734 2.00000
229 -20.3688 2.00000
230 -20.3634 2.00000
231 -20.3603 2.00000
232 -20.3554 2.00000
233 -20.3550 2.00000
234 -20.3505 2.00000
235 -20.3483 2.00000
236 -20.3480 2.00000
237 -20.3439 2.00000
238 -20.3386 2.00000
239 -20.3363 2.00000
240 -20.3312 2.00000
241 -20.3295 2.00000
242 -20.3266 2.00000
243 -20.3249 2.00000
244 -20.3188 2.00000
245 -20.3137 2.00000
246 -20.3124 2.00000
247 -20.3111 2.00000
248 -20.3088 2.00000
249 -20.3032 2.00000
250 -20.2998 2.00000
251 -20.2984 2.00000
252 -20.2947 2.00000
253 -20.2898 2.00000
254 -20.2881 2.00000
255 -20.2843 2.00000
256 -20.2809 2.00000
257 -20.2777 2.00000
258 -20.2746 2.00000
259 -20.2724 2.00000
260 -20.2692 2.00000
261 -20.2667 2.00000
262 -20.2608 2.00000
263 -20.2586 2.00000
264 -20.2526 2.00000
265 -20.2499 2.00000
266 -20.2453 2.00000
267 -20.2410 2.00000
268 -20.2401 2.00000
269 -20.2384 2.00000
270 -20.2357 2.00000
271 -20.2319 2.00000
272 -20.2259 2.00000
273 -20.2246 2.00000
274 -20.2170 2.00000
275 -20.2156 2.00000
276 -20.2091 2.00000
277 -20.2063 2.00000
278 -20.1954 2.00000
279 -20.1877 2.00000
280 -20.1859 2.00000
281 -20.1802 2.00000
282 -20.1671 2.00000
283 -20.1556 2.00000
284 -20.1436 2.00000
285 -20.1347 2.00000
286 -20.1155 2.00000
287 -20.0440 2.00000
288 -20.0046 2.00000
289 -19.6305 2.00000
290 -18.7357 2.00000
291 -17.9849 2.00000
292 -17.0655 2.00000
293 -16.1679 2.00000
294 -8.8322 2.00000
295 -8.8100 2.00000
296 -8.6439 2.00000
297 -8.5856 2.00000
298 -8.4629 2.00000
299 -8.4415 2.00000
300 -8.4399 2.00000
301 -8.4111 2.00000
302 -8.3993 2.00000
303 -8.3975 2.00000
304 -8.3908 2.00000
305 -8.3567 2.00000
306 -8.2990 2.00000
307 -8.2475 2.00000
308 -8.2245 2.00000
309 -8.2161 2.00000
310 -8.1950 2.00000
311 -8.1874 2.00000
312 -8.1702 2.00000
313 -8.1605 2.00000
314 -8.1470 2.00000
315 -8.1400 2.00000
316 -8.1260 2.00000
317 -8.1133 2.00000
318 -8.0648 2.00000
319 -8.0517 2.00000
320 -8.0340 2.00000
321 -8.0163 2.00000
322 -8.0040 2.00000
323 -7.9782 2.00000
324 -7.9606 2.00000
325 -7.9311 2.00000
326 -7.9181 2.00000
327 -7.9073 2.00000
328 -7.9000 2.00000
329 -7.8815 2.00000
330 -7.8550 2.00000
331 -7.7900 2.00000
332 -7.7860 2.00000
333 -7.7618 2.00000
334 -7.7536 2.00000
335 -7.7401 2.00000
336 -7.6990 2.00000
337 -7.6738 2.00000
338 -7.6621 2.00000
339 -7.6434 2.00000
340 -7.6334 2.00000
341 -7.6225 2.00000
342 -7.6109 2.00000
343 -7.6071 2.00000
344 -7.5962 2.00000
345 -7.5905 2.00000
346 -7.5702 2.00000
347 -7.5580 2.00000
348 -7.5129 2.00000
349 -7.4686 2.00000
350 -7.4629 2.00000
351 -7.4361 2.00000
352 -7.3614 2.00000
353 -7.2430 2.00000
354 -7.2372 2.00000
355 -7.2329 2.00000
356 -7.2268 2.00000
357 -7.2242 2.00000
358 -7.2238 2.00000
359 -7.1795 2.00000
360 -7.1670 2.00000
361 -7.0654 2.00000
362 -6.9739 2.00000
363 -6.9041 2.00000
364 -6.7607 2.00000
365 -6.6814 2.00000
366 -1.3818 2.00000
367 -1.0854 2.00000
368 -0.4963 2.00000
369 -0.4856 2.00000
370 -0.1763 2.00000
371 -0.1346 2.00000
372 0.0961 2.00000
373 0.1772 2.00000
374 0.2198 2.00000
375 0.2330 2.00000
376 0.2357 2.00000
377 0.2412 2.00000
378 0.2474 2.00000
379 0.2496 2.00000
380 0.2694 2.00000
381 0.2977 2.00000
382 0.3729 2.00000
383 0.4985 2.00000
384 0.5254 2.00000
385 0.5622 2.00000
386 0.5663 2.00000
387 0.5840 2.00000
388 0.5894 2.00000
389 0.5971 2.00000
390 0.7097 2.00000
391 0.7336 2.00000
392 0.8170 2.00000
393 0.8443 2.00000
394 0.8544 2.00000
395 0.8850 2.00000
396 0.9037 2.00000
397 0.9285 2.00000
398 0.9321 2.00000
399 0.9782 2.00000
400 1.0065 2.00000
401 1.0335 2.00000
402 1.0371 2.00000
403 1.0434 2.00000
404 1.0673 2.00000
405 1.1057 2.00000
406 1.1146 2.00000
407 1.1248 2.00000
408 1.1608 2.00000
409 1.2780 2.00000
410 1.2865 2.00000
411 1.2884 2.00000
412 1.2978 2.00000
413 1.3367 2.00000
414 1.3411 2.00000
415 1.3620 2.00000
416 1.3731 2.00000
417 1.3897 2.00000
418 1.4251 2.00000
419 1.4374 2.00000
420 1.4426 2.00000
421 1.4577 2.00000
422 1.4688 2.00000
423 1.4771 2.00000
424 1.5055 2.00000
425 1.5263 2.00000
426 1.5356 2.00000
427 1.5732 2.00000
428 1.5797 2.00000
429 1.6030 2.00000
430 1.6202 2.00000
431 1.6305 2.00000
432 1.6507 2.00000
433 1.6535 2.00000
434 1.6572 2.00000
435 1.6737 2.00000
436 1.6781 2.00000
437 1.6853 2.00000
438 1.6904 2.00000
439 1.7079 2.00000
440 1.7364 2.00000
441 1.7729 2.00000
442 1.7899 2.00000
443 1.8150 2.00000
444 1.8179 2.00000
445 1.8582 2.00000
446 1.8736 2.00000
447 1.8784 2.00000
448 1.9079 2.00000
449 1.9177 2.00000
450 1.9384 2.00000
451 1.9546 2.00000
452 1.9567 2.00000
453 1.9648 2.00000
454 1.9664 2.00000
455 1.9840 2.00000
456 2.0027 2.00000
457 2.0094 2.00000
458 2.0266 2.00000
459 2.0399 2.00000
460 2.0426 2.00000
461 2.0503 2.00000
462 2.0519 2.00000
463 2.0637 2.00000
464 2.0673 2.00000
465 2.0731 2.00000
466 2.0797 2.00000
467 2.0855 2.00000
468 2.0936 2.00000
469 2.1008 2.00000
470 2.1055 2.00000
471 2.1102 2.00000
472 2.1206 2.00000
473 2.1261 2.00000
474 2.1317 2.00000
475 2.1351 2.00000
476 2.1370 2.00000
477 2.1464 2.00000
478 2.1501 2.00000
479 2.1561 2.00000
480 2.1588 2.00000
481 2.1666 2.00000
482 2.1816 2.00000
483 2.1914 2.00000
484 2.1941 2.00000
485 2.2034 2.00000
486 2.2223 2.00000
487 2.2353 2.00000
488 2.2377 2.00000
489 2.2490 2.00000
490 2.2524 2.00000
491 2.2670 2.00000
492 2.2790 2.00000
493 2.2963 2.00000
494 2.3094 2.00000
495 2.3255 2.00000
496 2.3477 2.00000
497 2.3558 2.00000
498 2.3739 2.00000
499 2.3843 2.00000
500 2.4002 2.00000
501 2.4157 2.00000
502 2.4181 2.00000
503 2.4248 2.00000
504 2.4401 2.00000
505 2.4613 2.00000
506 2.4838 2.00000
507 2.4938 2.00000
508 2.5072 2.00000
509 2.5156 2.00000
510 2.5331 2.00000
511 2.5503 2.00000
512 2.5635 2.00000
513 2.5708 2.00000
514 2.5828 2.00000
515 2.5951 2.00000
516 2.5998 2.00000
517 2.6145 2.00000
518 2.6212 2.00000
519 2.6470 2.00000
520 2.6626 2.00000
521 2.6727 2.00000
522 2.6916 2.00000
523 2.7138 2.00000
524 2.7321 2.00000
525 2.7537 2.00000
526 2.7679 2.00000
527 2.7776 2.00000
528 2.8007 2.00000
529 2.8137 2.00000
530 2.8387 2.00000
531 2.8692 2.00000
532 2.8783 2.00000
533 2.8847 2.00000
534 2.8874 2.00000
535 2.8985 2.00000
536 2.9046 2.00000
537 2.9116 2.00000
538 2.9180 2.00000
539 2.9208 2.00000
540 2.9331 2.00000
541 2.9451 2.00000
542 2.9631 2.00000
543 2.9983 2.00000
544 3.0081 2.00000
545 3.0178 2.00000
546 3.0207 2.00000
547 3.0292 2.00000
548 3.0478 2.00000
549 3.0570 2.00000
550 3.0634 2.00000
551 3.0730 2.00000
552 3.0790 2.00000
553 3.0807 2.00000
554 3.0831 2.00000
555 3.1038 2.00000
556 3.1110 2.00000
557 3.1118 2.00000
558 3.1369 2.00000
559 3.1399 2.00000
560 3.1619 2.00000
561 3.1873 2.00000
562 3.1962 2.00000
563 3.2078 2.00000
564 3.2178 2.00000
565 3.2434 2.00000
566 3.2624 2.00000
567 3.2882 2.00000
568 3.3136 2.00000
569 3.3722 2.00000
570 3.4112 2.00000
571 3.4354 2.00000
572 3.4415 2.00000
573 3.4634 2.00000
574 3.5220 2.00000
575 3.5476 2.00000
576 3.5814 2.00000
577 3.6092 2.00000
578 3.6103 2.00000
579 3.6785 2.00000
580 3.7367 2.00000
581 3.9004 2.00000
582 4.9910 2.00000
583 5.0370 2.00000
584 5.0565 2.00000
585 5.0844 2.00000
586 5.2148 2.00000
587 5.3212 2.00000
588 5.3360 2.00000
589 5.4713 2.00000
590 5.5088 2.00000
591 5.5397 2.00000
592 5.5700 2.00000
593 5.5901 2.00000
594 5.6298 2.00000
595 5.6965 2.00000
596 5.7101 2.00000
597 5.7677 2.00000
598 5.8065 2.00000
599 5.8320 2.00000
600 5.8849 2.00000
601 5.9176 2.00000
602 6.0528 2.00000
603 6.2183 2.00000
604 6.2528 2.00000
605 6.2632 2.00000
606 6.2964 2.00000
607 6.3640 2.00002
608 6.3811 2.00003
609 6.4232 2.00010
610 6.4798 2.00046
611 6.5185 2.00120
612 6.5810 2.00481
613 6.7376 2.05115
614 6.8012 2.07091
615 6.8697 2.01756
616 6.8896 1.97270
617 6.9185 1.87525
618 6.9845 1.49956
619 7.0508 0.96561
620 7.0735 0.77624
621 7.1058 0.52396
622 7.1116 0.48212
623 7.1304 0.35628
624 7.1585 0.19875
625 7.1777 0.11385
626 7.2375 -0.03926
627 7.2884 -0.07083
628 7.3685 -0.04535
629 7.3953 -0.03345
630 7.4414 -0.01742
631 7.4805 -0.00893
632 7.5189 -0.00422
633 7.5326 -0.00316
634 7.5526 -0.00203
635 7.5765 -0.00116
636 7.6070 -0.00054
637 7.6586 -0.00013
638 7.6845 -0.00006
639 7.7514 -0.00001
640 7.8066 -0.00000
641 7.8939 -0.00000
642 7.9264 -0.00000
643 7.9971 -0.00000
644 8.0087 -0.00000
645 8.0401 -0.00000
646 8.0503 -0.00000
647 8.0825 -0.00000
648 8.0879 -0.00000
649 8.1218 -0.00000
650 8.1597 -0.00000
651 8.1630 -0.00000
652 8.1752 -0.00000
653 8.1997 -0.00000
654 8.2342 -0.00000
655 8.2523 -0.00000
656 8.2670 -0.00000
657 8.2824 -0.00000
658 8.2996 -0.00000
659 8.3031 -0.00000
660 8.3142 -0.00000
661 8.3367 -0.00000
662 8.3425 -0.00000
663 8.3463 -0.00000
664 8.3763 -0.00000
665 8.3907 -0.00000
666 8.3992 -0.00000
667 8.4272 -0.00000
668 8.4557 -0.00000
669 8.4773 -0.00000
670 8.5288 -0.00000
671 8.5487 -0.00000
672 8.5609 -0.00000
673 8.5922 -0.00000
674 8.6186 -0.00000
675 8.6510 -0.00000
676 8.6688 -0.00000
677 8.6898 -0.00000
678 8.7049 -0.00000
679 8.7312 -0.00000
680 8.7526 -0.00000
681 8.7645 -0.00000
682 8.7901 -0.00000
683 8.8074 -0.00000
684 8.8179 -0.00000
685 8.8366 -0.00000
686 8.8667 -0.00000
687 8.8793 -0.00000
688 8.9118 -0.00000
689 8.9351 -0.00000
690 8.9433 -0.00000
691 8.9632 -0.00000
692 9.0012 -0.00000
693 9.0207 -0.00000
694 9.0426 -0.00000
695 9.0646 -0.00000
696 9.0759 -0.00000
697 9.1012 -0.00000
698 9.1173 -0.00000
699 9.1415 -0.00000
700 9.1520 -0.00000
701 9.1797 -0.00000
702 9.1911 -0.00000
703 9.2113 -0.00000
704 9.2186 -0.00000
705 9.2386 -0.00000
706 9.2559 -0.00000
707 9.2930 -0.00000
708 9.3293 -0.00000
709 9.3653 -0.00000
710 9.3764 -0.00000
711 9.3833 -0.00000
712 9.4086 -0.00000
713 9.4303 -0.00000
714 9.4405 -0.00000
715 9.4484 -0.00000
716 9.4505 -0.00000
717 9.4729 -0.00000
718 9.4798 -0.00000
719 9.5082 -0.00000
720 9.5327 -0.00000
721 9.5579 -0.00000
722 9.5698 -0.00000
723 9.5876 -0.00000
724 9.6066 -0.00000
725 9.6260 -0.00000
726 9.6279 -0.00000
727 9.6484 -0.00000
728 9.6745 -0.00000
729 9.7073 -0.00000
730 9.7161 -0.00000
731 9.7273 -0.00000
732 9.7389 -0.00000
733 9.7487 -0.00000
734 9.7540 -0.00000
735 9.7666 -0.00000
736 9.7766 -0.00000
737 9.7938 -0.00000
738 9.8047 -0.00000
739 9.8100 -0.00000
740 9.8193 -0.00000
741 9.8250 -0.00000
742 9.8476 -0.00000
743 9.8844 -0.00000
744 9.9145 -0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -42.7745 2.00000
2 -42.7575 2.00000
3 -42.7498 2.00000
4 -42.7442 2.00000
5 -42.7238 2.00000
6 -42.7144 2.00000
7 -42.7102 2.00000
8 -42.7067 2.00000
9 -42.6770 2.00000
10 -42.6661 2.00000
11 -42.6506 2.00000
12 -42.6288 2.00000
13 -42.6117 2.00000
14 -42.5628 2.00000
15 -42.5125 2.00000
16 -42.5031 2.00000
17 -42.5025 2.00000
18 -42.5003 2.00000
19 -42.4987 2.00000
20 -42.4948 2.00000
21 -42.4822 2.00000
22 -42.4804 2.00000
23 -42.4734 2.00000
24 -42.4642 2.00000
25 -42.4395 2.00000
26 -42.4335 2.00000
27 -42.4290 2.00000
28 -42.4287 2.00000
29 -42.4259 2.00000
30 -42.4239 2.00000
31 -42.4206 2.00000
32 -42.4192 2.00000
33 -42.4138 2.00000
34 -42.4049 2.00000
35 -42.4021 2.00000
36 -42.3965 2.00000
37 -42.3956 2.00000
38 -42.3920 2.00000
39 -42.3915 2.00000
40 -42.3864 2.00000
41 -42.3827 2.00000
42 -42.3801 2.00000
43 -42.3765 2.00000
44 -42.3747 2.00000
45 -42.3735 2.00000
46 -42.3708 2.00000
47 -42.3681 2.00000
48 -42.3662 2.00000
49 -42.3657 2.00000
50 -42.3597 2.00000
51 -42.3584 2.00000
52 -42.3535 2.00000
53 -42.3502 2.00000
54 -42.3456 2.00000
55 -42.3396 2.00000
56 -42.3390 2.00000
57 -42.3340 2.00000
58 -42.3320 2.00000
59 -42.3295 2.00000
60 -42.3266 2.00000
61 -42.3107 2.00000
62 -42.3069 2.00000
63 -42.3003 2.00000
64 -42.2981 2.00000
65 -42.2962 2.00000
66 -42.2904 2.00000
67 -42.2830 2.00000
68 -42.2709 2.00000
69 -42.2464 2.00000
70 -42.2322 2.00000
71 -42.1569 2.00000
72 -41.9635 2.00000
73 -24.4957 2.00000
74 -24.0165 2.00000
75 -21.7185 2.00000
76 -21.4998 2.00000
77 -21.2519 2.00000
78 -21.2495 2.00000
79 -21.2479 2.00000
80 -21.2467 2.00000
81 -21.2457 2.00000
82 -21.2453 2.00000
83 -21.2433 2.00000
84 -21.2424 2.00000
85 -21.2113 2.00000
86 -21.2077 2.00000
87 -21.1908 2.00000
88 -21.1815 2.00000
89 -21.1785 2.00000
90 -21.1762 2.00000
91 -21.1676 2.00000
92 -21.1592 2.00000
93 -21.1474 2.00000
94 -21.1458 2.00000
95 -21.1424 2.00000
96 -21.1372 2.00000
97 -21.1275 2.00000
98 -21.1215 2.00000
99 -21.1187 2.00000
100 -21.1142 2.00000
101 -21.1065 2.00000
102 -21.1025 2.00000
103 -21.0973 2.00000
104 -21.0936 2.00000
105 -21.0764 2.00000
106 -21.0698 2.00000
107 -21.0637 2.00000
108 -21.0607 2.00000
109 -21.0594 2.00000
110 -21.0518 2.00000
111 -21.0482 2.00000
112 -21.0461 2.00000
113 -21.0404 2.00000
114 -21.0318 2.00000
115 -21.0289 2.00000
116 -21.0125 2.00000
117 -21.0058 2.00000
118 -20.9889 2.00000
119 -20.9873 2.00000
120 -20.9852 2.00000
121 -20.9844 2.00000
122 -20.9809 2.00000
123 -20.9776 2.00000
124 -20.9671 2.00000
125 -20.9645 2.00000
126 -20.9605 2.00000
127 -20.9489 2.00000
128 -20.9426 2.00000
129 -20.9410 2.00000
130 -20.9281 2.00000
131 -20.9027 2.00000
132 -20.8955 2.00000
133 -20.8886 2.00000
134 -20.8723 2.00000
135 -20.8593 2.00000
136 -20.8438 2.00000
137 -20.8167 2.00000
138 -20.8099 2.00000
139 -20.8070 2.00000
140 -20.8030 2.00000
141 -20.7987 2.00000
142 -20.7970 2.00000
143 -20.7849 2.00000
144 -20.7826 2.00000
145 -20.7753 2.00000
146 -20.7681 2.00000
147 -20.7413 2.00000
148 -20.7313 2.00000
149 -20.7104 2.00000
150 -20.7090 2.00000
151 -20.7038 2.00000
152 -20.7028 2.00000
153 -20.6981 2.00000
154 -20.6923 2.00000
155 -20.6879 2.00000
156 -20.6863 2.00000
157 -20.6776 2.00000
158 -20.6710 2.00000
159 -20.6562 2.00000
160 -20.6526 2.00000
161 -20.6466 2.00000
162 -20.6456 2.00000
163 -20.6419 2.00000
164 -20.6365 2.00000
165 -20.6327 2.00000
166 -20.6304 2.00000
167 -20.6146 2.00000
168 -20.6123 2.00000
169 -20.6101 2.00000
170 -20.6018 2.00000
171 -20.5999 2.00000
172 -20.5984 2.00000
173 -20.5944 2.00000
174 -20.5905 2.00000
175 -20.5887 2.00000
176 -20.5857 2.00000
177 -20.5794 2.00000
178 -20.5710 2.00000
179 -20.5660 2.00000
180 -20.5655 2.00000
181 -20.5621 2.00000
182 -20.5596 2.00000
183 -20.5550 2.00000
184 -20.5506 2.00000
185 -20.5472 2.00000
186 -20.5406 2.00000
187 -20.5321 2.00000
188 -20.5276 2.00000
189 -20.5236 2.00000
190 -20.5145 2.00000
191 -20.5128 2.00000
192 -20.5097 2.00000
193 -20.5074 2.00000
194 -20.5060 2.00000
195 -20.5047 2.00000
196 -20.5040 2.00000
197 -20.5002 2.00000
198 -20.4990 2.00000
199 -20.4950 2.00000
200 -20.4885 2.00000
201 -20.4849 2.00000
202 -20.4832 2.00000
203 -20.4802 2.00000
204 -20.4763 2.00000
205 -20.4713 2.00000
206 -20.4557 2.00000
207 -20.4530 2.00000
208 -20.4443 2.00000
209 -20.4397 2.00000
210 -20.4375 2.00000
211 -20.4365 2.00000
212 -20.4223 2.00000
213 -20.4166 2.00000
214 -20.4153 2.00000
215 -20.4136 2.00000
216 -20.4125 2.00000
217 -20.4116 2.00000
218 -20.4110 2.00000
219 -20.4102 2.00000
220 -20.4098 2.00000
221 -20.4076 2.00000
222 -20.4065 2.00000
223 -20.4058 2.00000
224 -20.4025 2.00000
225 -20.3958 2.00000
226 -20.3940 2.00000
227 -20.3899 2.00000
228 -20.3784 2.00000
229 -20.3688 2.00000
230 -20.3641 2.00000
231 -20.3626 2.00000
232 -20.3595 2.00000
233 -20.3567 2.00000
234 -20.3559 2.00000
235 -20.3550 2.00000
236 -20.3542 2.00000
237 -20.3528 2.00000
238 -20.3520 2.00000
239 -20.3514 2.00000
240 -20.3487 2.00000
241 -20.3469 2.00000
242 -20.3459 2.00000
243 -20.3452 2.00000
244 -20.3442 2.00000
245 -20.3417 2.00000
246 -20.3398 2.00000
247 -20.3324 2.00000
248 -20.3307 2.00000
249 -20.3262 2.00000
250 -20.3245 2.00000
251 -20.3221 2.00000
252 -20.3146 2.00000
253 -20.3062 2.00000
254 -20.3045 2.00000
255 -20.3037 2.00000
256 -20.3022 2.00000
257 -20.2986 2.00000
258 -20.2958 2.00000
259 -20.2932 2.00000
260 -20.2897 2.00000
261 -20.2850 2.00000
262 -20.2793 2.00000
263 -20.2769 2.00000
264 -20.2750 2.00000
265 -20.2724 2.00000
266 -20.2656 2.00000
267 -20.2608 2.00000
268 -20.2542 2.00000
269 -20.2528 2.00000
270 -20.2430 2.00000
271 -20.2410 2.00000
272 -20.2303 2.00000
273 -20.2269 2.00000
274 -20.2236 2.00000
275 -20.2194 2.00000
276 -20.2159 2.00000
277 -20.2095 2.00000
278 -20.2021 2.00000
279 -20.1994 2.00000
280 -20.1948 2.00000
281 -20.1934 2.00000
282 -20.1878 2.00000
283 -20.1795 2.00000
284 -20.1647 2.00000
285 -20.1285 2.00000
286 -20.1123 2.00000
287 -20.0401 2.00000
288 -20.0236 2.00000
289 -19.6298 2.00000
290 -18.7354 2.00000
291 -17.9845 2.00000
292 -17.0659 2.00000
293 -16.1684 2.00000
294 -8.6925 2.00000
295 -8.6649 2.00000
296 -8.6103 2.00000
297 -8.5987 2.00000
298 -8.5982 2.00000
299 -8.5753 2.00000
300 -8.4935 2.00000
301 -8.4770 2.00000
302 -8.4404 2.00000
303 -8.4125 2.00000
304 -8.4048 2.00000
305 -8.3387 2.00000
306 -8.2730 2.00000
307 -8.2498 2.00000
308 -8.2345 2.00000
309 -8.2306 2.00000
310 -8.2277 2.00000
311 -8.2265 2.00000
312 -8.2142 2.00000
313 -8.1977 2.00000
314 -8.1847 2.00000
315 -8.1387 2.00000
316 -8.0165 2.00000
317 -8.0138 2.00000
318 -8.0124 2.00000
319 -8.0009 2.00000
320 -7.9799 2.00000
321 -7.9749 2.00000
322 -7.9707 2.00000
323 -7.9224 2.00000
324 -7.9197 2.00000
325 -7.9032 2.00000
326 -7.8995 2.00000
327 -7.8971 2.00000
328 -7.8524 2.00000
329 -7.8487 2.00000
330 -7.8428 2.00000
331 -7.8418 2.00000
332 -7.8343 2.00000
333 -7.7549 2.00000
334 -7.7404 2.00000
335 -7.7147 2.00000
336 -7.6996 2.00000
337 -7.6943 2.00000
338 -7.6441 2.00000
339 -7.6329 2.00000
340 -7.6010 2.00000
341 -7.5951 2.00000
342 -7.5913 2.00000
343 -7.5905 2.00000
344 -7.5837 2.00000
345 -7.5748 2.00000
346 -7.5633 2.00000
347 -7.5102 2.00000
348 -7.4965 2.00000
349 -7.4856 2.00000
350 -7.4694 2.00000
351 -7.4634 2.00000
352 -7.4561 2.00000
353 -7.4516 2.00000
354 -7.4344 2.00000
355 -7.3673 2.00000
356 -7.2682 2.00000
357 -7.1030 2.00000
358 -7.0598 2.00000
359 -7.0566 2.00000
360 -7.0560 2.00000
361 -7.0497 2.00000
362 -6.9817 2.00000
363 -6.9736 2.00000
364 -6.9391 2.00000
365 -6.7897 2.00000
366 -1.3674 2.00000
367 -1.0617 2.00000
368 -0.0237 2.00000
369 -0.0183 2.00000
370 -0.0082 2.00000
371 -0.0048 2.00000
372 0.0108 2.00000
373 0.0140 2.00000
374 0.0351 2.00000
375 0.0449 2.00000
376 0.1855 2.00000
377 0.2720 2.00000
378 0.2839 2.00000
379 0.3357 2.00000
380 0.3479 2.00000
381 0.4075 2.00000
382 0.4282 2.00000
383 0.4378 2.00000
384 0.5264 2.00000
385 0.6320 2.00000
386 0.6376 2.00000
387 0.6957 2.00000
388 0.6982 2.00000
389 0.7221 2.00000
390 0.7346 2.00000
391 0.7542 2.00000
392 0.7661 2.00000
393 0.7938 2.00000
394 0.8014 2.00000
395 0.8094 2.00000
396 0.8235 2.00000
397 0.8384 2.00000
398 0.8536 2.00000
399 0.8668 2.00000
400 0.9516 2.00000
401 1.0539 2.00000
402 1.0549 2.00000
403 1.0571 2.00000
404 1.0585 2.00000
405 1.1476 2.00000
406 1.1645 2.00000
407 1.1898 2.00000
408 1.2258 2.00000
409 1.2338 2.00000
410 1.2414 2.00000
411 1.3019 2.00000
412 1.3145 2.00000
413 1.3418 2.00000
414 1.4169 2.00000
415 1.4423 2.00000
416 1.5063 2.00000
417 1.5377 2.00000
418 1.5765 2.00000
419 1.5926 2.00000
420 1.6326 2.00000
421 1.6412 2.00000
422 1.6423 2.00000
423 1.6444 2.00000
424 1.6461 2.00000
425 1.6470 2.00000
426 1.6543 2.00000
427 1.6595 2.00000
428 1.6690 2.00000
429 1.6698 2.00000
430 1.6745 2.00000
431 1.6765 2.00000
432 1.6787 2.00000
433 1.6861 2.00000
434 1.6933 2.00000
435 1.7026 2.00000
436 1.7092 2.00000
437 1.7127 2.00000
438 1.7167 2.00000
439 1.7319 2.00000
440 1.7391 2.00000
441 1.7534 2.00000
442 1.7845 2.00000
443 1.7878 2.00000
444 1.7958 2.00000
445 1.8007 2.00000
446 1.8134 2.00000
447 1.8203 2.00000
448 1.8348 2.00000
449 1.8410 2.00000
450 1.8635 2.00000
451 1.8735 2.00000
452 1.8900 2.00000
453 1.9000 2.00000
454 1.9119 2.00000
455 1.9233 2.00000
456 1.9311 2.00000
457 1.9418 2.00000
458 1.9557 2.00000
459 1.9575 2.00000
460 1.9627 2.00000
461 1.9727 2.00000
462 1.9831 2.00000
463 1.9913 2.00000
464 1.9975 2.00000
465 2.0099 2.00000
466 2.0135 2.00000
467 2.0213 2.00000
468 2.0309 2.00000
469 2.0399 2.00000
470 2.0524 2.00000
471 2.0572 2.00000
472 2.0647 2.00000
473 2.0747 2.00000
474 2.0829 2.00000
475 2.1010 2.00000
476 2.1083 2.00000
477 2.1284 2.00000
478 2.1337 2.00000
479 2.1420 2.00000
480 2.1509 2.00000
481 2.1645 2.00000
482 2.1790 2.00000
483 2.1937 2.00000
484 2.2044 2.00000
485 2.2380 2.00000
486 2.2478 2.00000
487 2.2540 2.00000
488 2.2627 2.00000
489 2.2720 2.00000
490 2.2799 2.00000
491 2.2894 2.00000
492 2.3092 2.00000
493 2.3103 2.00000
494 2.3319 2.00000
495 2.3357 2.00000
496 2.3385 2.00000
497 2.3438 2.00000
498 2.3471 2.00000
499 2.3517 2.00000
500 2.3528 2.00000
501 2.3556 2.00000
502 2.3640 2.00000
503 2.3786 2.00000
504 2.3894 2.00000
505 2.4084 2.00000
506 2.4120 2.00000
507 2.4134 2.00000
508 2.4151 2.00000
509 2.4278 2.00000
510 2.4324 2.00000
511 2.4332 2.00000
512 2.4374 2.00000
513 2.4379 2.00000
514 2.4389 2.00000
515 2.4393 2.00000
516 2.4510 2.00000
517 2.4609 2.00000
518 2.4694 2.00000
519 2.4780 2.00000
520 2.4887 2.00000
521 2.4941 2.00000
522 2.5045 2.00000
523 2.5101 2.00000
524 2.5243 2.00000
525 2.5320 2.00000
526 2.5521 2.00000
527 2.5975 2.00000
528 2.6070 2.00000
529 2.6339 2.00000
530 2.6486 2.00000
531 2.6592 2.00000
532 2.6844 2.00000
533 2.6886 2.00000
534 2.7121 2.00000
535 2.7220 2.00000
536 2.7399 2.00000
537 2.7426 2.00000
538 2.7444 2.00000
539 2.7480 2.00000
540 2.7573 2.00000
541 2.7784 2.00000
542 2.8187 2.00000
543 2.8593 2.00000
544 2.8780 2.00000
545 2.8846 2.00000
546 2.9097 2.00000
547 2.9349 2.00000
548 2.9534 2.00000
549 2.9910 2.00000
550 2.9998 2.00000
551 3.0207 2.00000
552 3.0333 2.00000
553 3.0355 2.00000
554 3.0955 2.00000
555 3.1216 2.00000
556 3.1456 2.00000
557 3.1802 2.00000
558 3.2376 2.00000
559 3.2634 2.00000
560 3.2683 2.00000
561 3.2852 2.00000
562 3.3058 2.00000
563 3.3179 2.00000
564 3.3971 2.00000
565 3.4135 2.00000
566 3.4535 2.00000
567 3.4811 2.00000
568 3.5029 2.00000
569 3.5105 2.00000
570 3.5244 2.00000
571 3.5799 2.00000
572 3.6370 2.00000
573 3.6794 2.00000
574 3.7125 2.00000
575 3.7245 2.00000
576 3.7426 2.00000
577 3.8012 2.00000
578 3.8379 2.00000
579 3.8526 2.00000
580 4.0652 2.00000
581 4.0794 2.00000
582 4.2092 2.00000
583 4.2698 2.00000
584 5.0995 2.00000
585 5.1176 2.00000
586 5.6630 2.00000
587 5.7809 2.00000
588 5.8255 2.00000
589 5.8609 2.00000
590 5.8923 2.00000
591 5.9784 2.00000
592 6.0510 2.00000
593 6.1162 2.00000
594 6.1940 2.00000
595 6.3912 2.00004
596 6.4167 2.00008
597 6.4240 2.00010
598 6.4255 2.00010
599 6.4500 2.00020
600 6.4565 2.00024
601 6.4620 2.00028
602 6.5439 2.00217
603 6.5631 2.00331
604 6.5881 2.00555
605 6.6278 2.01163
606 6.6417 2.01472
607 6.6516 2.01726
608 6.6590 2.01937
609 6.6725 2.02367
610 6.6841 2.02784
611 6.6926 2.03115
612 6.7089 2.03801
613 6.7267 2.04611
614 6.7392 2.05185
615 6.7684 2.06414
616 6.8381 2.05811
617 6.8616 2.03127
618 6.9278 1.83549
619 6.9683 1.61103
620 6.9701 1.59905
621 6.9875 1.47797
622 6.9981 1.39856
623 7.0269 1.16750
624 7.0647 0.84878
625 7.0957 0.59946
626 7.1035 0.54088
627 7.1328 0.34100
628 7.1677 0.15599
629 7.2029 0.03022
630 7.2313 -0.03033
631 7.2477 -0.05121
632 7.3147 -0.06746
633 7.3764 -0.04174
634 7.3847 -0.03802
635 7.4065 -0.02895
636 7.4400 -0.01781
637 7.4698 -0.01083
638 7.4867 -0.00797
639 7.4960 -0.00667
640 7.4979 -0.00642
641 7.5020 -0.00593
642 7.5257 -0.00366
643 7.5346 -0.00303
644 7.5621 -0.00163
645 7.6035 -0.00060
646 7.6146 -0.00045
647 7.6404 -0.00022
648 7.6666 -0.00011
649 7.6921 -0.00005
650 7.7255 -0.00002
651 7.7370 -0.00001
652 7.7727 -0.00000
653 7.8186 -0.00000
654 7.8266 -0.00000
655 7.8570 -0.00000
656 7.8661 -0.00000
657 7.9014 -0.00000
658 7.9543 -0.00000
659 8.0408 -0.00000
660 8.0961 -0.00000
661 8.0983 -0.00000
662 8.1533 -0.00000
663 8.1823 -0.00000
664 8.2636 -0.00000
665 8.2907 -0.00000
666 8.3378 -0.00000
667 8.3498 -0.00000
668 8.3639 -0.00000
669 8.3786 -0.00000
670 8.4066 -0.00000
671 8.4267 -0.00000
672 8.4550 -0.00000
673 8.4743 -0.00000
674 8.4876 -0.00000
675 8.5011 -0.00000
676 8.5188 -0.00000
677 8.5381 -0.00000
678 8.5420 -0.00000
679 8.5641 -0.00000
680 8.5885 -0.00000
681 8.6123 -0.00000
682 8.6380 -0.00000
683 8.6428 -0.00000
684 8.6702 -0.00000
685 8.6891 -0.00000
686 8.7396 -0.00000
687 8.7702 -0.00000
688 8.8169 -0.00000
689 8.9413 -0.00000
690 8.9448 -0.00000
691 8.9716 -0.00000
692 9.0481 -0.00000
693 9.0719 -0.00000
694 9.0891 -0.00000
695 9.1018 -0.00000
696 9.1162 -0.00000
697 9.1353 -0.00000
698 9.2192 -0.00000
699 9.2296 -0.00000
700 9.2693 -0.00000
701 9.3062 -0.00000
702 9.3352 -0.00000
703 9.3499 -0.00000
704 9.3904 -0.00000
705 9.3949 -0.00000
706 9.4138 -0.00000
707 9.4390 -0.00000
708 9.4478 -0.00000
709 9.4643 -0.00000
710 9.4792 -0.00000
711 9.4913 -0.00000
712 9.5167 -0.00000
713 9.5302 -0.00000
714 9.5406 -0.00000
715 9.5542 -0.00000
716 9.5795 -0.00000
717 9.5904 -0.00000
718 9.6005 -0.00000
719 9.6164 -0.00000
720 9.6453 -0.00000
721 9.6533 -0.00000
722 9.6764 -0.00000
723 9.6880 -0.00000
724 9.7039 -0.00000
725 9.7172 -0.00000
726 9.7312 -0.00000
727 9.7559 -0.00000
728 9.7758 -0.00000
729 9.7864 -0.00000
730 9.8043 -0.00000
731 9.8274 -0.00000
732 9.8363 -0.00000
733 9.8578 -0.00000
734 9.8837 -0.00000
735 9.8892 -0.00000
736 9.9034 -0.00000
737 9.9185 -0.00000
738 9.9219 -0.00000
739 9.9298 -0.00000
740 9.9453 -0.00000
741 9.9637 -0.00000
742 9.9899 -0.00000
743 10.0224 -0.00000
744 10.0763 -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
14.361 -27.865 0.000 0.005 0.000 -0.000 -0.024 -0.000
-27.865 15.373 0.000 0.032 0.000 0.000 0.000 0.000
0.000 0.000 -6.610 0.000 -0.000 5.680 -0.000 0.000
0.005 0.032 0.000 -6.640 0.000 -0.000 5.734 -0.000
0.000 0.000 -0.000 0.000 -6.610 0.000 -0.000 5.680
-0.000 0.000 5.680 -0.000 0.000 7.911 0.000 -0.000
-0.024 0.000 -0.000 5.734 -0.000 0.000 7.880 0.000
-0.000 0.000 0.000 -0.000 5.680 -0.000 0.000 7.911
-0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 0.000 0.012 0.000 0.000 -0.011 -0.000 -0.000
-0.021 -0.019 -0.000 0.017 -0.000 0.000 -0.017 0.000
0.000 0.000 0.000 0.000 0.012 -0.000 -0.000 -0.011
-0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 0.000 0.015 0.000 0.000 -0.014 -0.000 -0.000
-0.027 -0.024 -0.000 0.022 -0.000 0.000 -0.021 0.000
0.000 0.000 0.000 0.000 0.015 -0.000 -0.000 -0.014
-0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
total augmentation occupancy for first ion, spin component: 1
1.997 -0.044 -0.000 -0.002 -0.000 -0.000 -0.004 -0.000 -0.001 0.000 -0.034 0.000 -0.000 0.001 -0.000 0.036
-0.044 1.020 -0.000 -0.053 -0.000 -0.000 0.048 -0.000 0.000 -0.000 -0.511 -0.001 -0.000 -0.001 -0.000 0.342
-0.000 -0.000 2.011 -0.000 0.000 -0.049 0.000 0.000 0.000 0.003 -0.000 -0.000 -0.000 -0.000 -0.011 0.000
-0.002 -0.053 -0.000 2.006 0.000 0.000 -0.028 0.000 -0.000 -0.000 -0.108 -0.000 -0.000 -0.000 -0.000 0.045
-0.000 -0.000 0.000 0.000 2.011 0.000 0.000 -0.049 -0.000 -0.000 -0.000 0.003 0.000 0.000 -0.000 0.000
-0.000 -0.000 -0.049 0.000 0.000 0.055 -0.000 -0.000 -0.000 0.039 0.000 0.000 0.000 0.000 -0.029 -0.000
-0.004 0.048 0.000 -0.028 0.000 -0.000 0.029 -0.000 0.000 0.000 0.251 0.000 0.000 -0.000 0.000 -0.159
-0.000 -0.000 0.000 0.000 -0.049 -0.000 -0.000 0.055 -0.000 0.000 0.000 0.039 -0.000 0.000 -0.000 -0.000
-0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 10.090 0.001 -0.001 0.001 -0.000 -6.350 -0.000 0.001
0.000 -0.000 0.003 -0.000 -0.000 0.039 0.000 0.000 0.001 3.481 0.000 -0.004 0.000 -0.000 -1.870 -0.000
-0.034 -0.511 -0.000 -0.108 -0.000 0.000 0.251 0.000 -0.001 0.000 7.215 -0.000 -0.001 0.001 -0.000 -4.482
0.000 -0.001 -0.000 -0.000 0.003 0.000 0.000 0.039 0.001 -0.004 -0.000 3.480 0.000 -0.000 0.001 0.000
-0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.001 0.000 4.473 -0.000 0.000 0.001
0.001 -0.001 -0.000 -0.000 0.000 0.000 -0.000 0.000 -6.350 -0.000 0.001 -0.000 -0.000 4.031 0.000 -0.001
-0.000 -0.000 -0.011 -0.000 -0.000 -0.029 0.000 -0.000 -0.000 -1.870 -0.000 0.001 0.000 0.000 1.049 0.000
0.036 0.342 0.000 0.045 0.000 -0.000 -0.159 -0.000 0.001 -0.000 -4.482 0.000 0.001 -0.001 0.000 2.820
-0.000 0.000 -0.000 0.000 -0.012 -0.000 -0.000 -0.029 -0.000 0.001 0.000 -1.870 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.001 -0.000 -2.469 0.000 -0.000 -0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.4067: real time 0.4207
FORLOC: cpu time 0.4387: real time 0.4386
FORNL : cpu time 3.6814: real time 3.6811
STRESS: cpu time 11.0690: real time 11.0729
FORCOR: cpu time 0.8367: real time 0.8364
FORHAR: cpu time 0.5057: real time 0.5055
MIXING: cpu time 0.0426: real time 0.0426
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 4453.91938 4453.91938 4453.91938
Ewald 392067.52821392020.58005************ -350.33866 156.49688 -30.61722
Hartree423291.65331423336.58815************ -117.96771 71.56256 -37.50928
E(xc) -5328.62394 -5328.64469 -5340.54153 -0.24346 0.49246 -0.15856
Local ************************852037.36587 431.93455 -239.65778 80.87771
n-local -1343.13750 -1365.16206 -1253.00236 -5.55758 -2.46399 2.65537
augment 561.51801 567.23296 519.82376 5.99807 1.38395 -1.58099
Kinetic 23459.18114 23492.89370 23385.09979 -7.43755 11.26714 -5.02005
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 31.0092192 28.8464568 130.4908432 -43.6123394 -0.9187818 8.6469804
in kB 18.6119840 17.3138765 78.3216588 -26.1764786 -0.5514602 5.1899875
external PRESSURE = 38.0825064 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2669.37
direct lattice vectors reciprocal lattice vectors
9.710340000 0.000000000 0.000000000 0.102983006 0.000000000 0.000000000
0.000000000 9.710340000 0.000000000 0.000000000 0.102983006 0.000000000
0.000000000 0.000000000 28.310000000 0.000000000 0.000000000 0.035323207
length of vectors
9.710340000 9.710340000 28.310000000 0.102983006 0.102983006 0.035323207
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.413E-01 0.734E-01 0.430E+04 -.309E-01 -.534E-01 -.430E+04 -.325E-02 -.899E-03 -.377E+01 -.101E-03 -.922E-04 0.310E-02
0.205E+03 0.114E+03 -.432E+04 -.210E+03 -.117E+03 0.432E+04 0.213E+01 0.116E+01 0.440E+01 -.132E-02 -.462E-03 0.837E-03
-.308E+00 -.244E+00 0.188E+04 0.286E+00 0.249E+00 -.188E+04 0.719E-02 -.932E-02 -.156E+00 -.117E-03 -.131E-03 -.869E-03
-.324E+02 -.390E+02 -.181E+04 0.330E+02 0.396E+02 0.181E+04 -.224E+00 -.201E+00 0.661E+00 -.369E-03 -.185E-03 -.221E-02
-.416E+01 -.389E+01 -.555E+03 0.419E+01 0.392E+01 0.555E+03 0.155E-03 -.202E-02 0.259E-02 -.110E-03 -.178E-03 -.270E-02
-.999E+00 -.136E+01 0.659E+03 0.101E+01 0.137E+01 -.659E+03 -.239E-02 -.404E-02 0.281E-01 -.129E-03 -.763E-04 -.281E-02
-.390E+01 -.553E+01 -.298E+04 0.407E+01 0.587E+01 0.298E+04 -.122E+00 -.175E+00 0.286E+00 -.668E-03 -.550E-03 -.988E-03
-.541E-02 -.753E-01 0.310E+04 -.509E-02 0.909E-01 -.310E+04 0.581E-02 0.491E-03 0.172E+00 -.213E-03 -.204E-04 0.166E-02
0.268E-02 -.202E+00 0.430E+04 -.316E-01 0.186E+00 -.430E+04 0.107E-01 -.312E-02 -.375E+01 -.118E-03 0.389E-03 0.236E-02
0.163E+03 -.132E+03 -.433E+04 -.166E+03 0.136E+03 0.433E+04 0.789E+00 -.143E+01 0.447E+01 -.103E-02 0.106E-02 0.123E-02
-.394E+00 -.915E-03 0.188E+04 0.360E+00 -.595E-02 -.188E+04 0.763E-02 -.776E-02 -.158E+00 -.964E-04 0.689E-04 -.899E-03
-.354E+02 0.425E+02 -.181E+04 0.360E+02 -.431E+02 0.181E+04 -.228E+00 0.227E+00 0.550E+00 -.272E-03 0.328E-03 -.202E-02
-.861E+01 0.340E+00 -.561E+03 0.867E+01 -.311E+00 0.561E+03 0.930E-03 -.843E-02 -.643E-02 -.132E-03 0.911E-04 -.274E-02
-.111E+01 0.142E+01 0.659E+03 0.108E+01 -.143E+01 -.659E+03 0.142E-02 -.432E-03 0.154E-01 -.150E-03 0.160E-03 -.285E-02
-.219E+02 -.668E+01 -.294E+04 0.224E+02 0.640E+01 0.294E+04 0.127E+00 0.165E+00 0.238E+00 -.756E-03 0.208E-03 -.109E-02
-.548E-01 0.928E-01 0.310E+04 -.106E-02 -.485E-01 -.310E+04 0.101E-01 -.803E-02 0.175E+00 -.225E-03 0.958E-04 0.157E-02
0.527E-01 0.123E+00 0.430E+04 -.294E-01 -.133E+00 -.430E+04 -.712E-02 -.112E-02 -.379E+01 -.142E-03 -.295E-03 0.241E-02
0.526E+02 0.160E+02 -.426E+04 -.532E+02 -.168E+02 0.426E+04 0.576E+00 0.689E+00 0.413E+01 -.398E-03 -.622E-03 0.534E-03
-.320E+00 0.262E+00 0.188E+04 0.292E+00 -.243E+00 -.188E+04 0.793E-02 -.119E-01 -.153E+00 -.104E-03 0.626E-04 -.874E-03
-.532E+00 -.357E+01 -.177E+04 0.619E+00 0.372E+01 0.177E+04 -.243E-01 -.276E-01 0.514E+00 -.221E-03 -.145E-03 -.179E-02
-.442E+01 0.352E+01 -.554E+03 0.450E+01 -.361E+01 0.554E+03 -.800E-03 0.870E-02 0.740E-02 -.155E-03 0.826E-04 -.272E-02
-.583E+00 -.823E-01 0.661E+03 0.538E+00 0.577E-01 -.661E+03 0.425E-02 0.304E-02 0.226E-01 -.136E-03 -.879E-04 -.279E-02
-.826E+01 0.122E+02 -.298E+04 0.831E+01 -.121E+02 0.298E+04 -.405E-02 -.107E+00 0.390E+00 -.486E-03 0.334E-03 -.794E-03
-.112E-01 0.243E-01 0.310E+04 -.112E-01 -.424E-01 -.310E+04 0.895E-02 0.259E-02 0.179E+00 -.223E-03 -.725E-04 0.167E-02
0.168E+00 0.451E-01 0.430E+04 -.193E+00 -.601E-01 -.430E+04 0.499E-02 0.117E-01 -.375E+01 -.473E-03 -.717E-04 0.395E-02
-.647E+02 -.517E+02 -.442E+04 0.650E+02 0.495E+02 0.442E+04 0.444E+00 0.306E+01 0.774E+01 0.504E-03 -.119E-02 0.156E-02
0.117E+00 -.336E+00 0.188E+04 -.130E+00 0.306E+00 -.188E+04 0.409E-02 -.755E-02 -.160E+00 -.352E-04 -.127E-03 -.842E-03
0.405E+02 -.326E+02 -.177E+04 -.410E+02 0.330E+02 0.177E+04 0.229E+00 -.207E+00 -.302E+00 0.299E-03 -.232E-03 -.215E-02
0.250E+01 -.721E+01 -.558E+03 -.243E+01 0.727E+01 0.558E+03 -.163E-01 0.217E-03 -.479E-02 -.424E-04 -.158E-03 -.281E-02
0.157E+01 -.125E+01 0.660E+03 -.158E+01 0.129E+01 -.660E+03 -.295E-02 -.670E-02 -.101E-01 0.955E-04 -.861E-04 -.280E-02
0.428E+02 0.294E+02 -.293E+04 -.433E+02 -.294E+02 0.292E+04 0.239E-01 0.683E-01 0.709E+00 0.134E-03 -.116E-02 -.130E-02
0.786E-01 -.885E-01 0.310E+04 -.636E-01 0.921E-01 -.310E+04 -.839E-02 -.293E-03 0.165E+00 0.125E-03 -.130E-04 0.178E-02
0.141E+00 -.202E+00 0.430E+04 -.174E+00 0.211E+00 -.430E+04 0.668E-02 -.862E-02 -.377E+01 -.434E-03 0.391E-03 0.316E-02
-.135E+03 -.176E+03 -.434E+04 0.139E+03 0.180E+03 0.434E+04 -.185E+01 -.124E+01 0.453E+01 0.763E-03 0.151E-02 0.109E-02
0.137E+00 0.722E-02 0.188E+04 -.138E+00 0.249E-02 -.188E+04 0.326E-02 -.830E-02 -.184E+00 -.451E-04 0.781E-04 -.866E-03
0.451E+02 0.356E+02 -.179E+04 -.457E+02 -.363E+02 0.179E+04 0.216E+00 0.227E+00 0.310E+00 0.285E-03 0.447E-03 -.208E-02
0.302E+01 -.325E+00 -.576E+03 -.299E+01 0.286E+00 0.576E+03 -.580E-02 -.665E-02 -.566E+00 -.361E-04 0.521E-04 -.282E-02
0.165E+01 0.129E+01 0.660E+03 -.163E+01 -.133E+01 -.660E+03 -.563E-02 0.297E-02 0.987E-02 0.110E-03 0.167E-03 -.281E-02
-.470E+03 0.361E+03 -.402E+04 0.514E+03 -.398E+03 0.404E+04 -.972E+00 0.280E+00 0.252E+01 0.149E-02 -.114E-02 0.417E-03
0.640E-01 0.348E-01 0.310E+04 -.645E-01 -.465E-01 -.310E+04 -.857E-02 -.316E-02 0.169E+00 0.148E-03 0.966E-04 0.167E-02
0.154E+00 0.186E+00 0.430E+04 -.170E+00 -.151E+00 -.430E+04 0.468E-02 -.617E-02 -.375E+01 -.433E-03 -.319E-03 0.318E-02
-.192E+02 0.108E+03 -.413E+04 0.192E+02 -.110E+03 0.413E+04 -.105E+00 0.554E+00 0.141E+01 0.438E-03 -.198E-03 0.815E-03
0.136E+00 0.317E+00 0.188E+04 -.127E+00 -.309E+00 -.188E+04 0.224E-02 -.107E-01 -.158E+00 -.448E-04 0.497E-04 -.814E-03
0.539E+01 -.276E+01 -.175E+04 -.540E+01 0.291E+01 0.175E+04 0.593E-02 -.463E-01 -.333E-01 0.247E-03 -.232E-03 -.171E-02
0.214E+01 0.753E+01 -.558E+03 -.215E+01 -.756E+01 0.558E+03 -.519E-02 0.310E-02 -.236E-01 -.282E-04 0.112E-03 -.275E-02
0.104E+01 -.487E-01 0.662E+03 -.101E+01 0.403E-01 -.662E+03 -.861E-02 -.121E-02 0.190E-02 0.110E-03 -.821E-04 -.275E-02
0.234E+02 0.249E+02 -.292E+04 -.232E+02 -.252E+02 0.292E+04 -.833E-01 -.225E+00 0.160E+00 0.785E-04 0.711E-03 -.106E-02
0.821E-01 0.467E-01 0.310E+04 -.556E-01 -.456E-01 -.310E+04 -.908E-02 0.213E-02 0.175E+00 0.142E-03 -.819E-04 0.181E-02
-.195E+00 0.609E-01 0.430E+04 0.224E+00 -.579E-01 -.430E+04 -.151E-01 0.613E-02 -.376E+01 0.570E-03 -.954E-04 0.405E-02
-.121E+02 0.817E+01 -.427E+04 0.124E+02 -.710E+01 0.426E+04 -.516E+00 -.682E+00 0.407E+01 0.234E-03 -.180E-03 0.285E-03
0.214E+00 -.268E+00 0.188E+04 -.157E+00 0.238E+00 -.188E+04 -.396E-02 -.645E-02 -.156E+00 0.150E-03 -.132E-03 -.859E-03
-.841E+01 0.115E+01 -.176E+04 0.837E+01 -.118E+01 0.176E+04 0.231E-01 -.620E-02 0.448E+00 0.825E-04 -.156E-03 -.180E-02
0.166E+01 -.315E+01 -.552E+03 -.175E+01 0.321E+01 0.552E+03 0.832E-02 -.464E-02 -.429E-02 0.150E-03 -.182E-03 -.278E-02
-.569E+00 -.770E+00 0.662E+03 0.566E+00 0.754E+00 -.662E+03 -.163E-02 -.471E-04 0.204E-01 0.363E-04 -.919E-04 -.280E-02
-.324E+02 0.110E+01 -.300E+04 0.323E+02 -.112E+01 0.300E+04 0.288E+00 -.680E-01 0.435E+00 0.539E-03 -.761E-03 -.860E-03
-.763E-01 -.812E-01 0.310E+04 0.687E-01 0.819E-01 -.310E+04 -.468E-02 0.134E-02 0.175E+00 0.901E-04 -.118E-04 0.162E-02
-.161E+00 -.208E+00 0.430E+04 0.206E+00 0.210E+00 -.430E+04 -.167E-01 -.404E-02 -.375E+01 0.556E-03 0.429E-03 0.329E-02
-.370E+02 -.196E+02 -.429E+04 0.362E+02 0.193E+02 0.428E+04 0.738E+00 0.285E+00 0.432E+01 0.306E-03 0.557E-03 0.736E-03
0.270E+00 0.134E-01 0.188E+04 -.222E+00 -.324E-02 -.188E+04 -.223E-02 -.847E-02 -.162E+00 0.137E-03 0.696E-04 -.892E-03
-.979E+01 0.441E+01 -.176E+04 0.975E+01 -.450E+01 0.176E+04 0.109E-01 0.129E-01 0.352E+00 0.194E-05 0.314E-03 -.177E-02
0.560E+01 0.814E-01 -.556E+03 -.568E+01 -.117E+00 0.555E+03 0.504E-02 0.371E-03 -.301E-01 0.169E-03 0.101E-03 -.275E-02
-.543E+00 0.875E+00 0.662E+03 0.552E+00 -.856E+00 -.662E+03 -.250E-02 -.221E-02 0.153E-01 0.470E-04 0.175E-03 -.277E-02
-.547E+02 -.185E+02 -.290E+04 0.551E+02 0.190E+02 0.290E+04 -.366E-01 -.200E-01 0.171E-01 0.992E-03 0.159E-03 -.136E-02
-.613E-01 0.480E-01 0.310E+04 0.656E-01 -.404E-01 -.310E+04 -.589E-02 -.723E-02 0.177E+00 0.744E-04 0.105E-03 0.148E-02
-.202E+00 0.131E+00 0.430E+04 0.199E+00 -.152E+00 -.430E+04 -.349E-02 -.155E-02 -.378E+01 0.573E-03 -.333E-03 0.332E-02
-.303E+02 0.850E+01 -.428E+04 0.311E+02 -.915E+01 0.427E+04 -.701E+00 0.521E+00 0.409E+01 -.802E-04 -.375E-03 0.289E-03
0.179E+00 0.227E+00 0.188E+04 -.165E+00 -.235E+00 -.188E+04 -.687E-04 -.100E-01 -.157E+00 0.144E-03 0.670E-04 -.847E-03
-.450E+01 -.583E+01 -.176E+04 0.445E+01 0.598E+01 0.176E+04 0.171E-01 -.266E-01 0.519E+00 -.151E-04 -.163E-03 -.158E-02
0.231E+01 0.307E+01 -.551E+03 -.235E+01 -.309E+01 0.551E+03 0.144E-02 0.411E-02 -.144E-01 0.181E-03 0.821E-04 -.268E-02
-.447E+00 -.119E+00 0.663E+03 0.476E+00 0.103E+00 -.663E+03 -.636E-02 0.403E-02 0.315E-01 0.319E-04 -.877E-04 -.278E-02
-.152E+02 0.791E+01 -.296E+04 0.149E+02 -.800E+01 0.296E+04 0.210E+00 -.508E-01 0.299E+00 0.393E-03 0.600E-03 -.849E-03
-.493E-01 0.180E-01 0.310E+04 0.668E-01 -.416E-01 -.310E+04 -.868E-02 0.397E-02 0.170E+00 0.815E-04 -.923E-04 0.162E-02
-.248E-01 -.284E-01 0.129E+04 0.241E-01 0.182E-01 -.129E+04 -.217E-03 -.588E-02 -.157E+01 -.761E-04 -.543E-04 0.763E-03
0.112E+02 -.643E+01 -.118E+04 -.837E+01 0.855E+01 0.117E+04 -.380E+01 -.255E+01 0.278E+01 -.434E-03 -.228E-03 -.610E-03
-.508E+00 -.445E+00 0.276E+03 0.484E+00 0.434E+00 -.276E+03 0.918E-02 -.490E-02 -.812E-01 -.498E-04 -.842E-04 -.118E-02
-.224E+01 -.289E+01 -.236E+03 0.226E+01 0.295E+01 0.236E+03 0.416E-02 -.381E-01 0.345E+00 -.742E-04 -.533E-04 -.115E-02
-.504E+01 -.477E+01 -.736E+03 0.517E+01 0.490E+01 0.736E+03 -.130E+00 -.112E+00 0.771E-01 -.112E-03 -.135E-03 -.701E-03
-.868E-01 -.144E+00 0.783E+03 0.835E-01 0.121E+00 -.783E+03 -.256E-01 -.120E-01 -.170E-01 -.672E-04 -.144E-04 -.350E-03
0.167E+02 0.138E+02 -.183E+04 -.171E+02 -.142E+02 0.183E+04 0.294E+00 0.231E+00 -.478E+01 -.332E-03 -.293E-03 0.166E-03
0.595E-01 -.718E-01 0.181E+04 -.917E-01 0.580E-01 -.182E+04 0.324E-01 0.154E-01 0.321E+01 -.253E-03 0.823E-04 0.119E-02
-.262E-01 -.225E-01 0.129E+04 0.279E-01 0.170E-01 -.129E+04 0.189E-01 -.451E-03 -.158E+01 -.778E-04 0.380E-04 0.753E-03
-.317E+01 0.108E+02 -.118E+04 0.493E+01 -.125E+02 0.118E+04 -.147E+01 0.143E+01 0.366E+01 -.318E-03 0.399E-03 -.502E-03
-.734E+00 0.382E-01 0.275E+03 0.730E+00 -.309E-01 -.275E+03 0.118E-01 -.321E-02 -.102E+00 -.391E-04 0.428E-04 -.120E-02
-.244E+01 0.311E+01 -.236E+03 0.245E+01 -.311E+01 0.236E+03 0.163E-01 -.400E-02 0.274E+00 -.844E-04 0.858E-04 -.114E-02
-.158E+02 0.984E-02 -.739E+03 0.160E+02 -.764E-02 0.739E+03 -.121E+00 0.302E-01 0.462E-01 -.123E-03 0.584E-04 -.710E-03
-.111E+00 0.135E+00 0.783E+03 0.869E-01 -.122E+00 -.783E+03 0.192E-01 0.642E-02 -.281E-01 -.648E-04 0.546E-04 -.338E-03
0.328E+02 -.126E+02 -.183E+04 -.331E+02 0.131E+02 0.184E+04 0.125E+00 -.449E+00 -.461E+01 -.363E-03 0.177E-03 0.430E-03
0.553E-01 0.146E-01 0.181E+04 -.814E-01 0.234E-01 -.182E+04 0.512E-01 -.431E-01 0.323E+01 -.245E-03 0.469E-04 0.868E-03
-.530E-01 0.443E-01 0.129E+04 0.245E-01 -.352E-01 -.129E+04 0.134E-01 0.113E-02 -.157E+01 -.857E-04 0.154E-04 0.749E-03
0.774E+01 -.138E+01 -.123E+04 -.775E+01 0.153E+01 0.123E+04 0.516E-01 -.143E+00 0.149E+01 -.101E-03 -.181E-03 -.348E-03
-.497E+00 0.396E+00 0.276E+03 0.502E+00 -.403E+00 -.276E+03 -.153E-01 0.209E-01 -.548E-01 -.506E-04 0.421E-04 -.118E-02
-.559E+00 -.157E+00 -.231E+03 0.584E+00 0.161E+00 0.231E+03 -.192E-02 0.163E-01 0.296E+00 -.775E-04 -.342E-04 -.113E-02
-.564E+01 0.508E+01 -.734E+03 0.570E+01 -.517E+01 0.733E+03 -.130E+00 0.957E-01 0.944E-01 -.119E-03 0.791E-04 -.634E-03
-.113E+00 -.360E-02 0.783E+03 0.595E-01 0.948E-03 -.783E+03 0.450E-01 0.313E-02 -.200E-01 -.645E-04 -.398E-04 -.330E-03
0.130E+02 -.217E+00 -.184E+04 -.134E+02 0.345E-01 0.184E+04 0.388E+00 0.259E+00 -.477E+01 -.214E-03 0.113E-03 0.441E-03
0.656E-01 0.548E-01 0.181E+04 -.889E-01 -.814E-01 -.182E+04 0.219E-01 0.177E-01 0.321E+01 -.257E-03 -.132E-03 0.121E-02
0.313E-01 -.411E-01 0.129E+04 -.286E-01 0.207E-01 -.129E+04 0.106E-01 0.357E-01 -.161E+01 -.246E-04 -.583E-04 0.840E-03
-.306E+02 0.428E+02 -.108E+04 0.301E+02 -.429E+02 0.107E+04 0.247E+01 -.237E+01 -.102E+00 0.420E-03 -.414E-03 -.814E-03
0.224E+00 -.607E+00 0.275E+03 -.222E+00 0.622E+00 -.275E+03 -.295E-02 0.151E-01 -.855E-01 -.143E-04 -.660E-04 -.118E-02
0.329E+01 -.267E+01 -.234E+03 -.327E+01 0.267E+01 0.234E+03 -.680E-01 0.343E-01 -.660E-01 0.586E-04 -.550E-04 -.117E-02
0.570E+01 -.119E+02 -.738E+03 -.566E+01 0.121E+02 0.738E+03 -.227E-02 -.824E-01 -.114E+00 -.329E-04 -.177E-03 -.772E-03
0.152E+00 -.117E+00 0.783E+03 -.140E+00 0.118E+00 -.783E+03 -.844E-02 -.122E-01 -.553E-01 0.400E-04 -.221E-04 -.355E-03
0.108E+03 0.544E+02 -.175E+04 -.111E+03 -.550E+02 0.175E+04 0.169E+01 0.583E+00 -.306E+01 0.270E-03 -.670E-03 0.456E-03
0.110E-01 -.826E-01 0.181E+04 0.133E-01 0.659E-01 -.182E+04 -.268E-01 -.696E-04 0.321E+01 0.841E-04 0.990E-04 0.162E-02
0.675E-02 -.146E-01 0.129E+04 -.281E-01 0.187E-01 -.129E+04 0.277E-01 -.810E-02 -.168E+01 -.240E-04 0.405E-04 0.810E-03
0.124E+02 -.672E+01 -.117E+04 -.147E+02 0.426E+01 0.116E+04 0.252E+01 0.314E+01 0.272E+01 0.294E-03 0.565E-03 -.563E-03
0.259E+00 -.114E-03 0.274E+03 -.252E+00 -.291E-02 -.274E+03 0.318E-02 -.464E-02 -.232E+00 -.198E-04 0.214E-04 -.121E-02
0.342E+01 0.276E+01 -.234E+03 -.345E+01 -.278E+01 0.234E+03 -.669E-02 0.311E-01 0.166E+00 0.769E-04 0.979E-04 -.113E-02
0.720E+01 -.258E+01 -.805E+03 -.713E+01 0.252E+01 0.811E+03 -.742E-01 0.184E-02 -.654E+01 -.426E-04 0.862E-04 -.897E-03
0.162E+00 0.959E-01 0.783E+03 -.142E+00 -.117E+00 -.783E+03 -.110E-02 0.533E-01 -.364E-01 0.353E-04 0.557E-04 -.355E-03
0.975E+02 -.975E+02 -.228E+04 -.103E+03 0.105E+03 0.243E+04 -.247E+01 0.221E+01 -.216E+02 -.203E-03 0.401E-03 0.129E-02
0.885E-02 0.935E-02 0.181E+04 0.127E-01 0.253E-01 -.182E+04 -.154E-01 -.111E-01 0.321E+01 0.984E-04 0.563E-04 0.128E-02
0.238E-01 0.317E-01 0.129E+04 -.273E-01 -.394E-01 -.129E+04 0.304E-02 -.163E-01 -.158E+01 -.142E-04 0.171E-04 0.826E-03
-.205E+01 0.536E+00 -.122E+04 0.200E+01 -.592E+00 0.122E+04 -.662E-01 0.938E-01 0.102E+01 0.209E-03 -.183E-03 -.192E-03
0.191E+00 0.650E+00 0.275E+03 -.212E+00 -.619E+00 -.275E+03 0.806E-02 -.172E-01 -.121E+00 -.269E-04 0.482E-04 -.119E-02
0.134E+01 -.134E+00 -.230E+03 -.132E+01 0.111E+00 0.230E+03 -.434E-02 0.248E-01 0.130E+00 0.744E-04 -.506E-04 -.115E-02
0.364E+01 0.146E+02 -.733E+03 -.356E+01 -.148E+02 0.733E+03 -.613E-01 0.131E+00 -.384E-01 -.147E-04 0.902E-04 -.650E-03
0.135E+00 0.149E-01 0.783E+03 -.111E+00 -.135E-03 -.783E+03 -.364E-01 -.216E-01 -.565E-01 0.381E-04 -.349E-04 -.350E-03
0.198E+02 -.177E+02 -.182E+04 -.197E+02 0.179E+02 0.183E+04 -.143E+00 -.139E+00 -.478E+01 0.943E-04 0.361E-03 0.403E-03
-.156E-01 0.635E-01 0.181E+04 0.124E-01 -.912E-01 -.182E+04 -.104E-01 0.331E-01 0.322E+01 0.949E-04 -.156E-03 0.164E-02
0.112E-01 -.325E-01 0.129E+04 0.444E-02 0.174E-01 -.129E+04 -.340E-01 0.171E-01 -.164E+01 0.101E-03 -.690E-04 0.801E-03
-.719E+01 0.670E+01 -.124E+04 0.712E+01 -.687E+01 0.123E+04 0.121E+00 0.188E+00 0.160E+01 0.140E-04 -.153E-03 -.318E-03
0.273E+00 -.409E+00 0.276E+03 -.262E+00 0.396E+00 -.276E+03 -.209E-01 0.182E-01 -.317E-01 0.595E-04 -.774E-04 -.117E-02
-.989E+00 -.814E+00 -.231E+03 0.101E+01 0.811E+00 0.231E+03 -.213E-01 -.430E-01 0.300E+00 0.217E-04 -.548E-04 -.113E-02
-.921E+00 -.270E+01 -.737E+03 0.752E+00 0.284E+01 0.737E+03 0.750E-01 -.759E-01 -.153E+00 0.144E-03 -.157E-03 -.621E-03
-.753E-01 -.107E+00 0.783E+03 0.564E-01 0.902E-01 -.783E+03 0.253E-01 0.180E-01 -.583E-01 0.283E-04 -.204E-04 -.369E-03
-.111E+03 -.221E+01 -.173E+04 0.113E+03 0.335E+01 0.173E+04 -.104E+01 -.151E+01 -.219E+01 0.855E-04 -.471E-03 0.259E-03
-.579E-01 -.579E-01 0.181E+04 0.784E-01 0.582E-01 -.182E+04 -.186E-01 0.271E-02 0.322E+01 0.170E-03 0.881E-04 0.125E-02
0.240E-01 -.112E-01 0.129E+04 0.223E-03 0.183E-01 -.129E+04 -.305E-01 -.368E-03 -.159E+01 0.102E-03 0.506E-04 0.768E-03
-.101E+02 -.363E+01 -.123E+04 0.999E+01 0.368E+01 0.123E+04 0.113E+00 -.113E+00 0.146E+01 0.368E-04 0.246E-03 -.349E-03
0.472E+00 0.207E-01 0.275E+03 -.478E+00 -.225E-01 -.275E+03 -.149E-01 0.786E-02 -.119E+00 0.552E-04 0.292E-04 -.118E-02
-.998E+00 0.110E+01 -.230E+03 0.100E+01 -.111E+01 0.230E+03 0.119E-02 0.100E-01 0.264E+00 0.713E-05 0.105E-03 -.111E-02
0.873E+01 -.917E+00 -.729E+03 -.897E+01 0.865E+00 0.729E+03 0.165E+00 0.641E-01 -.187E+00 0.161E-03 0.770E-04 -.755E-03
-.434E-01 0.124E+00 0.783E+03 0.554E-01 -.935E-01 -.783E+03 -.169E-01 -.166E-01 -.443E-01 0.317E-04 0.552E-04 -.367E-03
-.509E+02 0.122E+02 -.184E+04 0.505E+02 -.138E+02 0.185E+04 0.435E+00 0.167E+01 -.584E+01 0.499E-03 0.157E-03 0.434E-03
-.617E-01 0.253E-02 0.181E+04 0.687E-01 0.225E-01 -.182E+04 -.255E-01 -.298E-02 0.322E+01 0.144E-03 0.601E-04 0.941E-03
0.372E-01 0.404E-01 0.129E+04 0.276E-02 -.357E-01 -.129E+04 -.117E-01 0.696E-03 -.159E+01 0.988E-04 0.161E-04 0.762E-03
-.488E+01 -.315E+01 -.124E+04 0.481E+01 0.321E+01 0.124E+04 0.112E+00 -.984E-01 0.135E+01 -.109E-03 -.970E-04 -.222E-03
0.278E+00 0.371E+00 0.276E+03 -.290E+00 -.373E+00 -.276E+03 0.148E-01 0.149E-02 -.956E-01 0.709E-04 0.504E-04 -.116E-02
-.728E+00 -.319E+00 -.230E+03 0.735E+00 0.306E+00 0.230E+03 -.204E-02 0.197E-01 0.313E+00 0.652E-05 -.508E-04 -.111E-02
0.186E+01 0.398E+01 -.728E+03 -.201E+01 -.408E+01 0.728E+03 0.181E+00 0.157E+00 -.902E-02 0.125E-03 0.792E-04 -.593E-03
-.433E-01 0.644E-02 0.783E+03 0.516E-01 0.331E-02 -.783E+03 -.644E-02 0.233E-02 -.243E-01 0.264E-04 -.348E-04 -.351E-03
-.334E+02 0.418E+00 -.183E+04 0.340E+02 -.985E-01 0.183E+04 -.345E+00 -.279E+00 -.500E+01 0.125E-03 0.325E-03 0.288E-03
-.484E-01 0.584E-01 0.181E+04 0.765E-01 -.808E-01 -.182E+04 -.358E-01 0.238E-01 0.323E+01 0.163E-03 -.147E-03 0.128E-02
0.355E+03 -.282E+03 -.332E+04 -.387E+03 0.305E+03 0.322E+04 -.321E+01 0.351E+01 -.380E+02 -.683E-03 0.993E-03 -.223E-02
-----------------------------------------------------------------------------------------------
0.351E+01 -.877E+01 0.573E+02 -.853E-12 -.455E-12 -.268E-10 -.354E+01 0.865E+01 -.573E+02 0.436E-03 -.478E-03 -.456E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.80268 0.82572 6.14068 0.007286 0.019901 1.673590
2.36406 2.43083 22.15566 -2.499009 -1.897171 0.505660
0.80268 0.82572 10.71818 -0.014650 -0.003521 0.037606
2.42107 2.44411 17.58443 0.404381 0.360688 1.078933
0.80268 0.82572 15.29568 0.029408 0.026067 -0.144940
2.42107 2.44411 13.00693 0.011995 0.006276 0.093606
0.77868 0.81243 19.87646 0.045136 0.171034 0.082225
2.42107 2.44411 8.42943 -0.004692 0.016871 0.124306
0.80268 4.06250 6.14068 -0.018145 -0.017526 1.679914
2.38730 5.71923 22.11667 -2.423200 2.388161 1.296890
0.80268 4.06250 10.71818 -0.026040 -0.013728 0.011157
2.42107 5.68089 17.58443 0.380758 -0.386752 0.699286
0.80268 4.06250 15.29568 0.057038 0.021696 -0.118856
2.42107 5.68089 13.00693 -0.034363 -0.002252 0.150886
0.77191 4.05467 19.87038 0.651114 -0.114098 0.091064
2.42107 5.68089 8.42943 -0.045742 0.037205 0.094647
0.80268 7.29928 6.14068 0.016191 -0.010777 1.672350
2.41097 8.91331 22.10088 -0.094547 -0.105895 0.029613
0.80268 7.29928 10.71818 -0.020398 0.007850 0.054722
2.42107 8.91767 17.58443 0.062426 0.125411 0.425738
0.80268 7.29928 15.29568 0.078072 -0.080413 -0.221297
2.42107 8.91767 13.00693 -0.040693 -0.020890 0.115315
0.78546 7.33201 19.86121 0.053182 -0.039684 0.373710
2.42107 8.91767 8.42943 -0.013480 -0.014800 0.059455
4.03946 0.82572 6.14068 -0.021175 -0.002569 1.679857
5.64255 1.23932 23.60775 0.740131 0.830431 2.474753
4.03946 0.82572 10.71818 -0.008846 -0.036511 0.018604
5.65785 2.44411 17.58443 -0.241943 0.164299 0.526583
4.03946 0.82572 15.29568 0.048794 0.063741 -0.150020
5.65785 2.44411 13.00693 -0.014146 0.033566 0.112707
4.05516 0.80529 19.91534 -0.481567 0.106954 -0.508168
5.65785 2.44411 8.42943 0.006909 0.004122 0.158080
4.03946 4.06250 6.14068 -0.026625 0.001828 1.674019
5.68011 5.71978 22.09901 2.302783 2.753025 1.096582
4.03946 4.06250 10.71818 0.001754 0.002313 0.140992
5.65785 5.68089 17.58443 -0.410858 -0.466763 0.944625
4.03946 4.06250 15.29568 0.019503 -0.045451 -0.284581
5.65785 5.68089 13.00693 0.020371 -0.034792 0.084371
5.26450 2.99632 21.53308 42.830709 -36.453319 22.681806
5.65785 5.68089 8.42943 -0.008754 -0.013949 0.143707
4.03946 7.29928 6.14068 -0.010955 0.029256 1.674766
5.65183 8.80095 22.06890 -0.118530 -1.750770 -0.302420
4.03946 7.29928 10.71818 0.011808 -0.000883 -0.026962
5.65785 8.91767 17.58443 -0.004185 0.103322 0.163967
4.03946 7.29928 15.29568 -0.012351 -0.031551 -0.046515
5.65785 8.91767 13.00693 0.018287 -0.008831 0.171080
4.03228 7.33585 19.85617 0.096296 -0.570819 -0.036418
5.65785 8.91767 8.42943 0.017799 0.003983 0.084265
7.27624 0.82572 6.14068 0.014685 0.009786 1.662820
8.88761 2.46901 22.09747 -0.199986 0.384704 -0.072262
7.27624 0.82572 10.71818 0.053524 -0.035448 0.064987
8.89463 2.44411 17.58443 -0.021497 -0.033716 0.405462
7.27624 0.82572 15.29568 -0.078965 0.046604 -0.255590
8.89463 2.44411 13.00693 -0.004428 -0.016142 0.115560
7.27111 0.81437 19.92941 0.161027 -0.087209 -0.349563
8.89463 2.44411 8.42943 -0.011985 0.002906 0.077114
7.27624 4.06250 6.14068 0.029559 -0.001082 1.679195
8.88704 5.68073 22.06409 -0.072146 -0.031815 0.092881
7.27624 4.06250 10.71818 0.046148 0.002569 0.021794
8.89463 5.68089 17.58443 -0.034171 -0.079728 0.294252
7.27624 4.06250 15.29568 -0.072065 -0.034344 -0.042050
8.89463 5.68089 13.00693 0.006441 0.017542 0.106711
7.30036 4.06200 19.85699 0.379070 0.463363 -0.625811
8.89463 5.68089 8.42943 -0.001339 0.001336 0.068064
7.27624 7.29928 6.14068 -0.005303 -0.021758 1.667927
8.89964 8.91714 22.10785 0.090449 -0.124242 -0.002642
7.27624 7.29928 10.71818 0.014424 -0.016837 0.051303
8.89463 8.91767 17.58443 -0.037441 0.124891 0.388187
7.27624 7.29928 15.29568 -0.031723 -0.022845 -0.136633
8.89463 8.91767 13.00693 0.022999 -0.011634 0.063923
7.29484 7.32909 19.85164 -0.124945 -0.145468 0.082332
8.89463 8.91767 8.42943 0.009070 -0.018861 0.131437
0.80268 0.82572 8.42943 -0.000772 -0.015309 -0.875401
2.40155 2.42466 19.97894 -0.928249 -0.423852 -0.875573
0.80268 0.82572 13.00693 -0.015115 -0.015257 -0.160336
2.42107 2.44411 15.29568 0.019441 0.018610 0.331522
0.80268 0.82572 17.58443 0.003322 0.018106 -0.069128
2.42107 2.44411 10.71818 -0.028711 -0.033756 0.052401
0.78902 0.83243 22.27760 -0.085324 -0.134417 0.029471
2.42107 2.44411 6.14068 0.000242 0.002532 -1.040236
0.80268 4.06250 8.42943 0.020689 -0.005099 -0.915818
2.39715 5.70144 19.94893 0.296121 -0.268664 -0.058459
0.80268 4.06250 13.00693 0.008111 0.004912 -0.173012
2.42107 5.68089 15.29568 0.024973 -0.003620 0.252132
0.80268 4.06250 17.58443 0.111480 0.033319 -0.093984
2.42107 5.68089 10.71818 -0.005159 0.019745 0.045927
0.79128 4.06238 22.24993 -0.256648 0.052761 0.179965
2.42107 5.68089 6.14068 0.025068 -0.004222 -1.023519
0.80268 7.29928 8.42943 -0.015015 0.011062 -0.885494
2.40899 8.92928 19.92920 0.035328 0.005211 -0.066230
0.80268 7.29928 13.00693 -0.009852 0.014797 -0.176212
2.42107 8.91767 15.29568 0.022581 0.021065 0.266614
0.80268 7.29928 17.58443 -0.071217 0.000760 -0.231640
2.42107 8.91767 10.71818 -0.008075 0.001265 0.056962
0.79398 7.32046 22.26146 0.007888 0.077676 -0.096483
2.42107 8.91767 6.14068 -0.001473 -0.008216 -1.074876
4.03946 0.82572 8.42943 0.013519 0.016042 -0.946755
5.67300 2.43747 19.87587 1.927797 -2.541728 -7.662313
4.03946 0.82572 13.00693 -0.000176 0.030996 -0.146351
5.65785 2.44411 15.29568 -0.044211 0.033715 0.066329
4.03946 0.82572 17.58443 0.035225 0.098636 0.100932
5.65785 2.44411 10.71818 0.003569 -0.011119 0.034935
4.10609 0.83878 22.42054 -1.051794 -0.039125 -0.983655
5.65785 2.44411 6.14068 -0.002197 -0.015849 -1.002124
4.03946 4.06250 8.42943 0.006583 -0.003151 -1.003796
5.67149 5.70511 19.92716 0.261817 0.678928 -0.797532
4.03946 4.06250 13.00693 0.010150 -0.006817 -0.240446
5.65785 5.68089 15.29568 -0.040062 0.011587 0.214529
4.03946 4.06250 17.58443 -0.002960 -0.053528 -0.623093
5.65785 5.68089 10.71818 0.018395 0.032641 0.043342
4.00409 4.11148 22.22098 -7.642318 9.658519 121.569478
5.65785 5.68089 6.14068 0.006422 0.024441 -1.044072
4.03946 7.29928 8.42943 -0.000282 -0.023144 -0.916554
5.67115 8.91832 19.85877 -0.108634 0.037681 0.051823
4.03946 7.29928 13.00693 -0.012432 0.014856 -0.187934
5.65785 8.91767 15.29568 0.017422 0.002452 0.179986
4.03946 7.29928 17.58443 0.019571 -0.122603 -0.152177
5.65785 8.91767 10.71818 -0.012653 -0.006026 0.032766
4.01113 7.27569 22.20731 -0.082139 0.097283 0.143188
5.65785 8.91767 6.14068 -0.013252 0.006123 -1.052136
7.27624 0.82572 8.42943 -0.018076 0.002706 -0.947547
8.88692 2.43019 19.91834 0.049653 0.017484 0.012278
7.27624 0.82572 13.00693 -0.009995 0.005460 -0.112094
8.89463 2.44411 15.29568 0.004769 -0.045347 0.278585
7.27624 0.82572 17.58443 -0.093864 0.058718 0.085724
8.89463 2.44411 10.71818 0.006577 0.001975 0.034311
7.18472 0.83759 22.37215 1.066402 -0.364940 -0.511893
8.89463 2.44411 6.14068 0.002281 0.003925 -1.079769
7.27624 4.06250 8.42943 -0.005949 0.007594 -0.927952
8.89608 5.69798 19.90510 0.002812 -0.069412 -0.007088
7.27624 4.06250 13.00693 -0.020670 0.006845 -0.172769
8.89463 5.68089 15.29568 0.005194 -0.006018 0.224300
7.27624 4.06250 17.58443 -0.073062 0.013512 -0.247049
8.89463 5.68089 10.71818 -0.004732 0.015222 0.028197
7.29675 4.11876 22.22072 -0.041948 0.138923 -0.349490
8.89463 5.68089 6.14068 -0.018248 0.022963 -1.058817
7.27624 7.29928 8.42943 0.028539 0.006194 -0.900875
8.88923 8.92781 19.92600 0.043105 -0.031773 -0.048859
7.27624 7.29928 13.00693 0.002418 0.000196 -0.169187
8.89463 8.91767 15.29568 0.005249 0.006926 0.227132
7.27624 7.29928 17.58443 0.028431 0.056185 -0.215824
8.89463 8.91767 10.71818 0.002183 0.012864 0.049085
7.29319 7.27422 22.22220 0.262764 0.041323 -0.076008
8.89463 8.91767 6.14068 -0.007313 0.002143 -1.027258
4.02321 4.06652 21.00900 -35.122153 27.279255 -139.994750
-----------------------------------------------------------------------------------
total drift: -0.030335 -0.119780 -0.008499
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1395.1695206249 eV
energy without entropy= -1395.1005066182 energy(sigma->0) = -1395.14651596
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.4187: real time 0.4186
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 1449.9565: real time 1452.0461
4ORBIT: cpu time 0.0000: real time 0.0000
volume of typ 1: 34.4 %
volume of typ 2: 4.8 %
volume of typ 3: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 2.087 5.985 1.648 9.721
2 2.095 5.987 1.823 9.905
3 2.096 6.032 1.709 9.837
4 2.092 6.021 1.661 9.775
5 2.096 6.033 1.713 9.841
6 2.096 6.032 1.716 9.844
7 2.096 6.032 1.736 9.864
8 2.096 6.033 1.725 9.853
9 2.088 5.986 1.647 9.720
10 2.101 6.004 1.799 9.904
11 2.096 6.032 1.709 9.837
12 2.093 6.024 1.668 9.784
13 2.096 6.033 1.712 9.841
14 2.096 6.032 1.714 9.843
15 2.093 6.024 1.718 9.834
16 2.096 6.033 1.725 9.854
17 2.087 5.985 1.650 9.722
18 2.092 5.989 1.691 9.773
19 2.096 6.031 1.711 9.838
20 2.094 6.027 1.708 9.829
21 2.096 6.032 1.714 9.843
22 2.096 6.032 1.718 9.846
23 2.095 6.030 1.751 9.876
24 2.095 6.033 1.727 9.855
25 2.088 5.986 1.646 9.719
26 2.187 5.901 1.989 10.077
27 2.096 6.032 1.710 9.837
28 2.098 6.032 1.677 9.806
29 2.097 6.033 1.708 9.838
30 2.096 6.033 1.713 9.842
31 2.088 6.006 1.741 9.835
32 2.096 6.033 1.722 9.851
33 2.088 5.986 1.643 9.717
34 2.102 6.002 1.859 9.963
35 2.096 6.032 1.712 9.839
36 2.094 6.026 1.671 9.791
37 2.099 6.037 1.705 9.841
38 2.096 6.032 1.715 9.844
39 2.277 6.258 3.142 11.677
40 2.096 6.033 1.725 9.853
41 2.088 5.986 1.646 9.720
42 2.109 6.012 1.811 9.932
43 2.096 6.032 1.708 9.836
44 2.097 6.034 1.707 9.838
45 2.096 6.033 1.713 9.842
46 2.096 6.032 1.718 9.846
47 2.095 6.028 1.720 9.843
48 2.096 6.033 1.725 9.854
49 2.088 5.986 1.645 9.719
50 2.092 5.989 1.663 9.744
51 2.096 6.031 1.711 9.838
52 2.094 6.027 1.708 9.829
53 2.097 6.033 1.709 9.839
54 2.096 6.032 1.719 9.847
55 2.092 6.018 1.736 9.845
56 2.095 6.033 1.726 9.854
57 2.088 5.986 1.647 9.720
58 2.099 6.009 1.695 9.804
59 2.096 6.032 1.709 9.837
60 2.095 6.029 1.710 9.834
61 2.096 6.033 1.712 9.841
62 2.096 6.032 1.718 9.846
63 2.097 6.028 1.766 9.891
64 2.095 6.033 1.726 9.854
65 2.088 5.985 1.647 9.720
66 2.091 5.990 1.676 9.758
67 2.096 6.032 1.710 9.837
68 2.094 6.027 1.715 9.837
69 2.096 6.033 1.713 9.842
70 2.096 6.032 1.717 9.845
71 2.099 6.036 1.749 9.884
72 2.095 6.032 1.727 9.855
73 1.002 2.021 0.007 3.031
74 1.018 1.985 0.007 3.010
75 1.001 2.029 0.007 3.038
76 1.001 2.030 0.007 3.038
77 1.001 2.029 0.007 3.037
78 1.001 2.031 0.007 3.039
79 1.008 1.974 0.005 2.987
80 1.008 1.987 0.006 3.000
81 1.003 2.021 0.007 3.031
82 1.013 1.993 0.006 3.012
83 1.001 2.030 0.007 3.038
84 1.001 2.030 0.007 3.038
85 1.001 2.029 0.007 3.037
86 1.001 2.031 0.007 3.039
87 1.008 1.976 0.005 2.990
88 1.008 1.987 0.006 3.000
89 1.002 2.021 0.007 3.031
90 1.004 2.029 0.008 3.042
91 1.001 2.029 0.007 3.037
92 1.001 2.031 0.007 3.038
93 1.001 2.032 0.007 3.040
94 1.001 2.031 0.007 3.039
95 1.008 1.978 0.005 2.991
96 1.008 1.987 0.006 3.000
97 1.003 2.021 0.007 3.031
98 1.031 2.088 0.014 3.133
99 1.001 2.030 0.007 3.038
100 1.002 2.030 0.007 3.039
101 1.000 2.026 0.007 3.033
102 1.001 2.031 0.007 3.039
103 1.015 1.993 0.007 3.014
104 1.008 1.987 0.006 3.001
105 1.002 2.022 0.007 3.031
106 1.016 1.991 0.007 3.013
107 1.002 2.028 0.007 3.037
108 1.001 2.030 0.007 3.038
109 1.010 1.992 0.005 3.007
110 1.001 2.031 0.007 3.039
111 1.115 2.709 0.081 3.905
112 1.008 1.987 0.006 3.000
113 1.003 2.021 0.007 3.031
114 1.005 2.033 0.009 3.047
115 1.001 2.030 0.007 3.038
116 1.001 2.031 0.007 3.039
117 1.002 2.030 0.007 3.039
118 1.001 2.031 0.007 3.039
119 1.010 1.986 0.006 3.002
120 1.008 1.987 0.006 3.000
121 1.002 2.021 0.007 3.031
122 1.004 2.029 0.008 3.042
123 1.001 2.029 0.007 3.037
124 1.001 2.031 0.007 3.039
125 1.001 2.026 0.007 3.033
126 1.001 2.031 0.007 3.039
127 1.014 1.991 0.006 3.010
128 1.008 1.986 0.006 3.000
129 1.002 2.021 0.007 3.031
130 1.004 2.033 0.008 3.045
131 1.001 2.030 0.007 3.038
132 1.001 2.031 0.007 3.039
133 1.002 2.029 0.007 3.038
134 1.001 2.031 0.007 3.039
135 1.014 1.960 0.005 2.979
136 1.008 1.986 0.006 3.000
137 1.002 2.022 0.007 3.031
138 1.005 2.031 0.009 3.045
139 1.001 2.029 0.007 3.038
140 1.001 2.031 0.007 3.039
141 1.001 2.032 0.007 3.041
142 1.001 2.030 0.007 3.038
143 1.009 1.989 0.005 3.003
144 1.008 1.987 0.006 3.000
145 1.325 2.222 10.792 14.338
--------------------------------------------------
tot 224.86 581.73 136.24 942.83
total amount of memory used by VASP MPI-rank0 751204. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 39840. kBytes
fftplans : 23081. kBytes
grid : 54448. kBytes
one-center: 2255. kBytes
wavefun : 601580. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1655.525
User time (sec): 1344.404
System time (sec): 311.120
Elapsed time (sec): 1667.727
Maximum memory used (kb): 1232688.
Average memory used (kb): 0.
Minor page faults: 477178
Major page faults: 0
Voluntary context switches: 30663