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 0.084 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 56 3.24 24 3.24 8 3.24
2 0.245 0.250 0.783- 74 2.19 79 2.25 87 2.28 145 2.33 111 2.34 103 2.35 39 2.90 50 3.20
7 3.22 18 3.22 15 3.23 31 3.24 10 3.29
3 0.083 0.084 0.379- 142 2.29 126 2.29 94 2.29 78 2.29 73 2.29 75 2.29 51 3.24 19 3.24
27 3.24 11 3.24 70 3.24 72 3.24 54 3.24 56 3.24 22 3.24 24 3.24
4 0.250 0.251 0.621- 101 2.29 77 2.29 109 2.29 85 2.29 76 2.29 74 2.38 20 3.24 28 3.24
12 3.24 52 3.24 29 3.24 37 3.24 5 3.24 13 3.24 15 3.24 7 3.24
5 0.083 0.084 0.540- 140 2.29 124 2.29 92 2.29 76 2.29 77 2.29 75 2.29 53 3.24 21 3.24
29 3.24 13 3.24 68 3.24 52 3.24 20 3.24 4 3.24 70 3.24 54 3.24
6 0.250 0.251 0.459- 99 2.29 75 2.29 107 2.29 83 2.29 78 2.29 76 2.29 22 3.24 30 3.24
14 3.24 54 3.24 27 3.24 35 3.24 3 3.24 11 3.24 29 3.24 37 3.24
7 0.081 0.084 0.702- 138 2.27 122 2.28 90 2.28 77 2.29 74 2.29 79 2.40 66 3.18 18 3.19
50 3.19 23 3.21 2 3.22 68 3.22 55 3.23 52 3.23 15 3.24 20 3.24
8 0.250 0.251 0.298- 97 2.29 73 2.29 105 2.29 81 2.29 80 2.29 78 2.29 24 3.24 32 3.24
16 3.24 56 3.24 25 3.24 27 3.24 35 3.24 3 3.24 1 3.24 33 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 0.588 0.782- 82 2.18 95 2.26 119 2.27 111 2.30 87 2.30 145 2.32 18 3.20 23 3.21
58 3.21 47 3.23 15 3.24 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 0.250 0.584 0.621- 109 2.29 85 2.29 117 2.29 93 2.29 84 2.29 82 2.36 47 3.23 36 3.24
4 3.24 60 3.24 20 3.24 37 3.24 13 3.24 45 3.24 21 3.24 15 3.24
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 0.250 0.584 0.459- 107 2.29 83 2.29 115 2.29 91 2.29 86 2.29 84 2.29 38 3.24 6 3.24
62 3.24 22 3.24 35 3.24 11 3.24 43 3.24 19 3.24 37 3.24 13 3.24
15 0.081 0.417 0.702- 85 2.28 122 2.28 130 2.29 74 2.30 82 2.30 87 2.36 58 3.17 50 3.17
63 3.21 52 3.22 60 3.22 2 3.23 10 3.24 4 3.24 7 3.24 12 3.24
16 0.250 0.584 0.298- 105 2.29 81 2.29 113 2.29 89 2.29 88 2.29 86 2.29 40 3.24 8 3.24
64 3.24 24 3.24 33 3.24 35 3.24 11 3.24 9 3.24 43 3.24 41 3.24
17 0.083 0.751 0.217- 136 2.29 144 2.29 88 2.29 96 2.29 89 2.29 65 3.24 9 3.24 1 3.24
41 3.24 64 3.24 72 3.24 16 3.24 24 3.24
18 0.249 0.918 0.780- 90 2.17 95 2.28 119 2.29 79 2.30 103 2.34 31 3.17 23 3.19 47 3.19
7 3.19 10 3.20 2 3.22 66 3.23 42 3.24
19 0.083 0.751 0.379- 134 2.29 142 2.29 86 2.29 94 2.29 91 2.29 89 2.29 11 3.24 67 3.24
3 3.24 43 3.24 64 3.24 62 3.24 70 3.24 72 3.24 14 3.24 16 3.24
20 0.250 0.918 0.621- 101 2.29 77 2.29 117 2.29 93 2.29 92 2.29 90 2.34 47 3.21 23 3.22
44 3.24 4 3.24 68 3.24 12 3.24 29 3.24 5 3.24 45 3.24 21 3.24
21 0.083 0.751 0.540- 132 2.29 140 2.29 84 2.29 92 2.29 93 2.29 91 2.29 13 3.24 69 3.24
5 3.24 45 3.24 60 3.24 68 3.24 12 3.24 20 3.24 62 3.24 70 3.24
22 0.250 0.918 0.459- 99 2.29 75 2.29 115 2.29 91 2.29 94 2.29 92 2.29 6 3.24 46 3.24
70 3.24 14 3.24 27 3.24 3 3.24 43 3.24 19 3.24 29 3.24 5 3.24
23 0.082 0.753 0.702- 93 2.28 138 2.28 90 2.28 130 2.29 82 2.29 95 2.40 66 3.18 58 3.19
18 3.19 10 3.21 7 3.21 68 3.21 71 3.22 20 3.22 60 3.23 47 3.24
24 0.250 0.918 0.298- 97 2.29 73 2.29 113 2.29 89 2.29 94 2.29 96 2.29 8 3.24 48 3.24
72 3.24 16 3.24 25 3.24 27 3.24 1 3.24 3 3.24 41 3.24 43 3.24
25 0.416 0.084 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 0.583 0.168 0.817- 127 1.92 103 1.93 42 2.72 39 2.86 145 3.10
27 0.416 0.084 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 0.251 0.621- 101 2.29 109 2.29 125 2.29 133 2.29 100 2.29 98 2.32 63 3.23 44 3.24
4 3.24 36 3.24 52 3.24 29 3.24 37 3.24 53 3.24 61 3.24 31 3.25
29 0.416 0.084 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 0.251 0.459- 99 2.29 107 2.29 123 2.29 131 2.29 102 2.29 100 2.29 6 3.24 46 3.24
38 3.24 54 3.24 27 3.24 35 3.24 51 3.24 59 3.24 29 3.24 37 3.24
31 0.417 0.084 0.703- 114 2.28 90 2.29 98 2.29 74 2.30 101 2.31 103 2.45 39 2.88 18 3.17
42 3.18 47 3.21 55 3.22 44 3.24 2 3.24 28 3.25 20 3.25 7 3.26
32 0.583 0.251 0.298- 97 2.29 105 2.29 121 2.29 129 2.29 104 2.29 102 2.29 8 3.24 48 3.24
40 3.24 56 3.24 27 3.24 25 3.24 35 3.24 33 3.24 51 3.24 49 3.24
33 0.416 0.418 0.217- 112 2.29 88 2.29 104 2.29 80 2.29 105 2.29 41 3.24 57 3.24 25 3.24
9 3.24 40 3.24 16 3.24 32 3.24 8 3.24
34 0.585 0.588 0.781- 106 2.19 143 2.25 135 2.29 119 2.29 111 2.32 145 2.33 39 2.75 42 3.13
71 3.21 58 3.21 47 3.23 63 3.23 10 3.29
35 0.416 0.418 0.379- 110 2.29 86 2.29 102 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 16 3.24 14 3.24 30 3.24 32 3.24
36 0.583 0.584 0.621- 109 2.29 117 2.29 133 2.29 141 2.29 108 2.29 106 2.35 63 3.23 12 3.24
28 3.24 60 3.24 44 3.24 37 3.24 45 3.24 61 3.24 69 3.24 71 3.24
37 0.416 0.418 0.540- 108 2.29 84 2.29 100 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 0.584 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 43 3.24 59 3.24 67 3.24 37 3.24 45 3.24
39 0.500 0.345 0.741- 145 1.57 111 1.63 98 1.63 34 2.75 63 2.77 26 2.86 31 2.88 2 2.90
40 0.583 0.584 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 41 3.24 43 3.24 59 3.24 57 3.24
41 0.416 0.751 0.217- 112 2.29 120 2.29 88 2.29 96 2.29 113 2.29 33 3.24 65 3.24 25 3.24
17 3.24 40 3.24 48 3.24 16 3.24 24 3.24
42 0.582 0.910 0.780- 114 2.19 119 2.25 143 2.26 127 2.33 103 2.33 26 2.72 34 3.13 47 3.14
71 3.15 31 3.18 55 3.19 18 3.24 66 3.25
43 0.416 0.751 0.379- 110 2.29 118 2.29 86 2.29 94 2.29 115 2.29 113 2.29 35 3.24 27 3.24
67 3.24 19 3.24 40 3.24 38 3.24 48 3.24 46 3.24 14 3.24 16 3.24
44 0.583 0.918 0.621- 101 2.29 117 2.29 125 2.29 141 2.29 116 2.29 114 2.29 47 3.22 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 0.751 0.540- 108 2.29 116 2.29 84 2.29 92 2.29 117 2.29 115 2.29 37 3.24 29 3.24
69 3.24 21 3.24 36 3.24 44 3.24 12 3.24 20 3.24 38 3.24 46 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 0.416 0.753 0.701- 117 2.27 90 2.28 114 2.28 106 2.30 82 2.30 119 2.34 42 3.14 18 3.19
31 3.21 20 3.21 44 3.22 34 3.23 12 3.23 10 3.23 36 3.24 23 3.24
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 0.750 0.084 0.217- 144 2.29 120 2.29 128 2.29 104 2.29 121 2.29 1 3.24 65 3.24 25 3.24
57 3.24 72 3.24 48 3.24 56 3.24 32 3.24
50 0.916 0.253 0.780- 122 2.17 87 2.27 135 2.29 79 2.30 127 2.35 15 3.17 55 3.17 63 3.18
7 3.19 2 3.20 58 3.22 66 3.25
51 0.750 0.084 0.379- 142 2.29 118 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 0.251 0.621- 77 2.29 85 2.29 125 2.29 133 2.29 124 2.29 122 2.33 63 3.22 15 3.22
7 3.23 68 3.24 4 3.24 60 3.24 28 3.24 5 3.24 13 3.24 53 3.24
53 0.750 0.084 0.540- 140 2.29 116 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 70 3.24 46 3.24
54 0.916 0.251 0.459- 75 2.29 83 2.29 123 2.29 131 2.29 126 2.29 124 2.29 70 3.24 62 3.24
6 3.24 30 3.24 3 3.24 11 3.24 51 3.24 59 3.24 5 3.24 13 3.24
55 0.749 0.084 0.703- 114 2.28 98 2.28 138 2.28 122 2.29 125 2.32 127 2.43 66 3.17 50 3.17
42 3.19 71 3.21 31 3.22 7 3.23 63 3.24 44 3.26 28 3.26 68 3.26
56 0.916 0.251 0.298- 73 2.29 81 2.29 121 2.29 129 2.29 128 2.29 126 2.29 72 3.24 64 3.24
8 3.24 32 3.24 1 3.24 3 3.24 11 3.24 9 3.24 49 3.24 51 3.24
57 0.750 0.418 0.217- 136 2.29 112 2.29 128 2.29 104 2.29 129 2.29 65 3.24 9 3.24 33 3.24
49 3.24 64 3.24 40 3.24 56 3.24 32 3.24
58 0.916 0.585 0.779- 130 2.16 135 2.25 143 2.27 87 2.29 95 2.31 15 3.17 63 3.17 71 3.18
23 3.19 34 3.21 10 3.21 50 3.22 66 3.24
59 0.750 0.418 0.379- 134 2.29 110 2.29 126 2.29 102 2.29 131 2.29 129 2.29 11 3.24 67 3.24
35 3.24 51 3.24 64 3.24 62 3.24 38 3.24 40 3.24 56 3.24 54 3.24
60 0.916 0.584 0.621- 85 2.29 93 2.29 133 2.29 141 2.29 132 2.29 130 2.32 63 3.22 15 3.22
71 3.23 23 3.23 12 3.24 52 3.24 68 3.24 36 3.24 13 3.24 61 3.24
61 0.750 0.418 0.540- 132 2.29 108 2.29 124 2.29 100 2.29 133 2.29 131 2.29 13 3.24 69 3.24
37 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 0.584 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 0.751 0.418 0.701- 133 2.27 122 2.28 130 2.29 98 2.29 106 2.30 135 2.35 39 2.77 58 3.17
50 3.18 15 3.21 60 3.22 52 3.22 36 3.23 28 3.23 34 3.23 55 3.24
64 0.916 0.584 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 0.750 0.751 0.217- 136 2.29 112 2.29 144 2.29 120 2.29 137 2.29 57 3.24 17 3.24 41 3.24
49 3.24 64 3.24 72 3.24 40 3.24 48 3.24
66 0.917 0.918 0.780- 138 2.17 95 2.28 79 2.29 143 2.30 127 2.35 55 3.17 7 3.18 23 3.18
71 3.19 18 3.23 58 3.24 42 3.25 50 3.25
67 0.750 0.751 0.379- 134 2.29 110 2.29 142 2.29 118 2.29 139 2.29 137 2.29 19 3.24 59 3.24
51 3.24 43 3.24 62 3.24 64 3.24 70 3.24 72 3.24 40 3.24 38 3.24
68 0.916 0.918 0.621- 77 2.29 125 2.29 93 2.29 141 2.29 140 2.29 138 2.33 71 3.21 23 3.21
7 3.22 52 3.24 20 3.24 60 3.24 44 3.24 5 3.24 53 3.24 21 3.24
69 0.750 0.751 0.540- 132 2.29 108 2.29 140 2.29 116 2.29 141 2.29 139 2.29 21 3.24 61 3.24
53 3.24 45 3.24 60 3.24 36 3.24 68 3.24 44 3.24 62 3.24 38 3.24
70 0.916 0.918 0.459- 75 2.29 123 2.29 91 2.29 139 2.29 142 2.29 140 2.29 54 3.24 22 3.24
46 3.24 62 3.24 3 3.24 51 3.24 19 3.24 67 3.24 5 3.24 53 3.24
71 0.751 0.753 0.701- 141 2.27 138 2.27 114 2.28 130 2.29 106 2.29 143 2.38 42 3.15 58 3.18
66 3.19 34 3.21 68 3.21 55 3.21 23 3.22 44 3.22 60 3.23 36 3.24
72 0.916 0.918 0.298- 73 2.29 121 2.29 89 2.29 137 2.29 142 2.29 144 2.29 56 3.24 24 3.24
48 3.24 64 3.24 1 3.24 3 3.24 49 3.24 51 3.24 17 3.24 19 3.24
73 0.083 0.084 0.298- 72 2.29 56 2.29 24 2.29 8 2.29 1 2.29 3 2.29
74 0.248 0.250 0.705- 2 2.19 7 2.29 15 2.30 31 2.30 4 2.38
75 0.083 0.084 0.459- 70 2.29 54 2.29 22 2.29 6 2.29 3 2.29 5 2.29
76 0.250 0.251 0.540- 29 2.29 5 2.29 37 2.29 13 2.29 4 2.29 6 2.29
77 0.083 0.084 0.621- 7 2.29 68 2.29 52 2.29 20 2.29 4 2.29 5 2.29
78 0.250 0.251 0.379- 27 2.29 3 2.29 35 2.29 11 2.29 8 2.29 6 2.29
79 0.082 0.085 0.787- 2 2.25 66 2.29 50 2.30 18 2.30 7 2.40
80 0.250 0.251 0.217- 25 2.29 1 2.29 33 2.29 9 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 0.248 0.586 0.705- 10 2.18 23 2.29 47 2.30 15 2.30 12 2.36
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 0.250 0.584 0.540- 37 2.29 13 2.29 45 2.29 21 2.29 12 2.29 14 2.29
85 0.083 0.418 0.621- 15 2.28 60 2.29 52 2.29 12 2.29 4 2.29 13 2.29
86 0.250 0.584 0.379- 35 2.29 11 2.29 43 2.29 19 2.29 16 2.29 14 2.29
87 0.081 0.418 0.785- 50 2.27 2 2.28 58 2.29 10 2.30 15 2.36
88 0.250 0.584 0.217- 33 2.29 9 2.29 41 2.29 17 2.29 16 2.29
89 0.083 0.751 0.298- 64 2.29 72 2.29 16 2.29 24 2.29 19 2.29 17 2.29
90 0.249 0.919 0.704- 18 2.17 47 2.28 23 2.28 7 2.28 31 2.29 20 2.34
91 0.083 0.751 0.459- 62 2.29 70 2.29 14 2.29 22 2.29 19 2.29 21 2.29
92 0.250 0.918 0.540- 29 2.29 5 2.29 45 2.29 21 2.29 20 2.29 22 2.29
93 0.083 0.751 0.621- 23 2.28 60 2.29 68 2.29 12 2.29 20 2.29 21 2.29
94 0.250 0.918 0.379- 27 2.29 3 2.29 43 2.29 19 2.29 22 2.29 24 2.29
95 0.082 0.753 0.786- 10 2.26 66 2.28 18 2.28 58 2.31 23 2.40
96 0.250 0.918 0.217- 25 2.29 1 2.29 41 2.29 17 2.29 24 2.29
97 0.416 0.084 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 0.703- 39 1.63 55 2.28 31 2.29 63 2.29 28 2.32
99 0.416 0.084 0.459- 46 2.29 30 2.29 22 2.29 6 2.29 27 2.29 29 2.29
100 0.583 0.251 0.540- 29 2.29 37 2.29 53 2.29 61 2.29 28 2.29 30 2.29
101 0.416 0.084 0.621- 44 2.29 28 2.29 20 2.29 4 2.29 29 2.29 31 2.31
102 0.583 0.251 0.379- 27 2.29 35 2.29 51 2.29 59 2.29 32 2.29 30 2.29
103 0.421 0.085 0.789- 26 1.93 42 2.33 18 2.34 2 2.35 31 2.45
104 0.583 0.251 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 16 2.29 32 2.29 8 2.29 35 2.29 33 2.29
106 0.584 0.586 0.704- 34 2.19 71 2.29 47 2.30 63 2.30 36 2.35
107 0.416 0.418 0.459- 38 2.29 14 2.29 30 2.29 6 2.29 35 2.29 37 2.29
108 0.583 0.584 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 12 2.29 28 2.29 4 2.29 37 2.29
110 0.583 0.584 0.379- 35 2.29 43 2.29 59 2.29 67 2.29 40 2.29 38 2.29
111 0.414 0.422 0.783- 145 0.06 39 1.63 10 2.30 34 2.32 2 2.34
112 0.583 0.584 0.217- 33 2.29 41 2.29 57 2.29 65 2.29 40 2.29
113 0.416 0.751 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 0.702- 42 2.19 55 2.28 71 2.28 31 2.28 47 2.28 44 2.29
115 0.416 0.751 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 0.751 0.621- 47 2.27 36 2.29 44 2.29 12 2.29 20 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 0.414 0.751 0.784- 42 2.25 10 2.27 18 2.29 34 2.29 47 2.34
120 0.583 0.918 0.217- 25 2.29 41 2.29 49 2.29 65 2.29 48 2.29
121 0.750 0.084 0.298- 72 2.29 48 2.29 56 2.29 32 2.29 49 2.29 51 2.29
122 0.916 0.250 0.704- 50 2.17 7 2.28 63 2.28 15 2.28 55 2.29 52 2.33
123 0.750 0.084 0.459- 70 2.29 46 2.29 54 2.29 30 2.29 51 2.29 53 2.29
124 0.916 0.251 0.540- 5 2.29 13 2.29 53 2.29 61 2.29 52 2.29 54 2.29
125 0.750 0.084 0.621- 68 2.29 44 2.29 52 2.29 28 2.29 53 2.29 55 2.32
126 0.916 0.251 0.379- 3 2.29 11 2.29 51 2.29 59 2.29 56 2.29 54 2.29
127 0.743 0.086 0.789- 26 1.92 42 2.33 50 2.35 66 2.35 55 2.43
128 0.916 0.251 0.217- 1 2.29 9 2.29 49 2.29 57 2.29 56 2.29
129 0.750 0.418 0.298- 64 2.29 40 2.29 56 2.29 32 2.29 59 2.29 57 2.29
130 0.916 0.586 0.703- 58 2.16 15 2.29 71 2.29 63 2.29 23 2.29 60 2.32
131 0.750 0.418 0.459- 62 2.29 38 2.29 54 2.29 30 2.29 59 2.29 61 2.29
132 0.916 0.584 0.540- 13 2.29 21 2.29 61 2.29 69 2.29 60 2.29 62 2.29
133 0.750 0.418 0.621- 63 2.27 60 2.29 36 2.29 52 2.29 28 2.29 61 2.29
134 0.916 0.584 0.379- 11 2.29 19 2.29 59 2.29 67 2.29 64 2.29 62 2.29
135 0.752 0.422 0.785- 58 2.25 34 2.29 50 2.29 63 2.35
136 0.916 0.584 0.217- 9 2.29 17 2.29 57 2.29 65 2.29 64 2.29
137 0.750 0.751 0.298- 64 2.29 40 2.29 72 2.29 48 2.29 67 2.29 65 2.29
138 0.916 0.919 0.704- 66 2.17 71 2.27 7 2.27 23 2.28 55 2.28 68 2.33
139 0.750 0.751 0.459- 62 2.29 38 2.29 70 2.29 46 2.29 67 2.29 69 2.29
140 0.916 0.918 0.540- 5 2.29 53 2.29 21 2.29 69 2.29 68 2.29 70 2.29
141 0.750 0.751 0.621- 71 2.27 60 2.29 68 2.29 36 2.29 44 2.29 69 2.29
142 0.916 0.918 0.379- 3 2.29 51 2.29 19 2.29 67 2.29 70 2.29 72 2.29
143 0.751 0.750 0.785- 34 2.25 42 2.26 58 2.27 66 2.30 71 2.38
144 0.916 0.918 0.217- 1 2.29 49 2.29 17 2.29 65 2.29 72 2.29
145 0.415 0.419 0.781- 111 0.06 39 1.57 10 2.32 2 2.33 34 2.33 26 3.10
-----------------------------------------------------------------------------
| |
| 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)
0.082886040 0.084467640 0.216951990
0.244782310 0.249628340 0.782773680
0.082886040 0.084467640 0.378643970
0.249552710 0.251134310 0.621181950
0.082886040 0.084467640 0.540335960
0.249552710 0.251134310 0.459489960
0.081426100 0.083942690 0.701902910
0.249552710 0.251134310 0.297797980
0.082886040 0.417800980 0.216951990
0.246330020 0.588358680 0.781844140
0.082886040 0.417800980 0.378643970
0.249552710 0.584467640 0.621181950
0.082886040 0.417800980 0.540335960
0.249552710 0.584467640 0.459489960
0.081145430 0.417444890 0.701752090
0.249552710 0.584467640 0.297797980
0.082886040 0.751134310 0.216951990
0.248924020 0.917818920 0.780311380
0.082886040 0.751134310 0.378643970
0.249552710 0.917800980 0.621181950
0.082886040 0.751134310 0.540335960
0.249552710 0.917800980 0.459489960
0.081875840 0.753397210 0.701540730
0.249552710 0.917800980 0.297797980
0.416219380 0.084467640 0.216951990
0.582780070 0.167834770 0.816987480
0.416219380 0.084467640 0.378643970
0.582886040 0.251134310 0.621181950
0.416219380 0.084467640 0.540335960
0.582886040 0.251134310 0.459489960
0.417301950 0.083644980 0.702814270
0.582886040 0.251134310 0.297797980
0.416219380 0.417800980 0.216951990
0.585368150 0.588367680 0.781440680
0.416219380 0.417800980 0.378643970
0.582886040 0.584467640 0.621181950
0.416219380 0.417800980 0.540335960
0.582886040 0.584467640 0.459489960
0.500341670 0.344791630 0.741293390
0.582886040 0.584467640 0.297797980
0.416219380 0.751134310 0.216951990
0.582432640 0.910130120 0.779572170
0.416219380 0.751134310 0.378643970
0.582886040 0.917800980 0.621181950
0.416219380 0.751134310 0.540335960
0.582886040 0.917800980 0.459489960
0.415744340 0.753499950 0.701417940
0.582886040 0.917800980 0.297797980
0.749552710 0.084467640 0.216951990
0.915760450 0.253198450 0.780241220
0.749552710 0.084467640 0.378643970
0.916219380 0.251134310 0.621181950
0.749552710 0.084467640 0.540335960
0.916219380 0.251134310 0.459489960
0.749021960 0.084070200 0.703163720
0.916219380 0.251134310 0.297797980
0.749552710 0.417800980 0.216951990
0.915738650 0.584702050 0.779446970
0.749552710 0.417800980 0.378643970
0.916219380 0.584467640 0.621181950
0.749552710 0.417800980 0.540335960
0.916219380 0.584467640 0.459489960
0.750862080 0.417966310 0.701443210
0.916219380 0.584467640 0.297797980
0.749552710 0.751134310 0.216951990
0.916575180 0.918059970 0.780364480
0.749552710 0.751134310 0.378643970
0.916219380 0.917800980 0.621181950
0.749552710 0.751134310 0.540335960
0.916219380 0.917800980 0.459489960
0.750651510 0.753195570 0.701324040
0.916219380 0.917800980 0.297797980
0.082886040 0.084467640 0.297797980
0.248347320 0.250134520 0.705398550
0.082886040 0.084467640 0.459489960
0.249552710 0.251134310 0.540335960
0.082886040 0.084467640 0.621181950
0.249552710 0.251134310 0.378643970
0.081991170 0.085276210 0.786602370
0.249552710 0.251134310 0.216951990
0.082886040 0.417800980 0.297797980
0.248064960 0.585951950 0.704671280
0.082886040 0.417800980 0.459489960
0.249552710 0.584467640 0.540335960
0.082886040 0.417800980 0.621181950
0.249552710 0.584467640 0.378643970
0.081288410 0.418125530 0.785239410
0.249552710 0.584467640 0.216951990
0.082886040 0.751134310 0.297797980
0.248850030 0.918812720 0.703791500
0.082886040 0.751134310 0.459489960
0.249552710 0.917800980 0.540335960
0.082886040 0.751134310 0.621181950
0.249552710 0.917800980 0.378643970
0.082346920 0.752904570 0.786206970
0.249552710 0.917800980 0.216951990
0.416219380 0.084467640 0.297797980
0.583809120 0.251023930 0.702984650
0.416219380 0.084467640 0.459489960
0.582886040 0.251134310 0.540335960
0.416219380 0.084467640 0.621181950
0.582886040 0.251134310 0.378643970
0.420821010 0.084891690 0.789273110
0.582886040 0.251134310 0.216951990
0.416219380 0.417800980 0.297797980
0.583695230 0.586207700 0.704179700
0.416219380 0.417800980 0.459489960
0.582886040 0.584467640 0.540335960
0.416219380 0.417800980 0.621181950
0.582886040 0.584467640 0.378643970
0.413842770 0.421528030 0.783018430
0.582886040 0.584467640 0.216951990
0.416219380 0.751134310 0.297797980
0.583685940 0.918059400 0.702141590
0.416219380 0.751134310 0.459489960
0.582886040 0.917800980 0.540335960
0.416219380 0.751134310 0.621181950
0.582886040 0.917800980 0.378643970
0.414304150 0.750654740 0.784214370
0.582886040 0.917800980 0.216951990
0.749552710 0.084467640 0.297797980
0.915697670 0.250494240 0.703543860
0.749552710 0.084467640 0.459489960
0.916219380 0.251134310 0.540335960
0.749552710 0.084467640 0.621181950
0.916219380 0.251134310 0.378643970
0.743262390 0.085647210 0.788842710
0.916219380 0.251134310 0.216951990
0.749552710 0.417800980 0.297797980
0.916323580 0.585708370 0.703222040
0.749552710 0.417800980 0.459489960
0.916219380 0.584467640 0.540335960
0.749552710 0.417800980 0.621181950
0.916219380 0.584467640 0.378643970
0.751797180 0.421999190 0.784554900
0.916219380 0.584467640 0.216951990
0.749552710 0.751134310 0.297797980
0.915845520 0.918710160 0.703591050
0.749552710 0.751134310 0.459489960
0.916219380 0.917800980 0.540335960
0.749552710 0.751134310 0.621181950
0.916219380 0.917800980 0.378643970
0.750718860 0.749733380 0.785306730
0.916219380 0.917800980 0.216951990
0.415146850 0.418638590 0.781002900
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)
0.08288604 0.08446764 0.21695199
0.24478231 0.24962834 0.78277368
0.08288604 0.08446764 0.37864397
0.24955271 0.25113431 0.62118195
0.08288604 0.08446764 0.54033596
0.24955271 0.25113431 0.45948996
0.08142610 0.08394269 0.70190291
0.24955271 0.25113431 0.29779798
0.08288604 0.41780098 0.21695199
0.24633002 0.58835868 0.78184414
0.08288604 0.41780098 0.37864397
0.24955271 0.58446764 0.62118195
0.08288604 0.41780098 0.54033596
0.24955271 0.58446764 0.45948996
0.08114543 0.41744489 0.70175209
0.24955271 0.58446764 0.29779798
0.08288604 0.75113431 0.21695199
0.24892402 0.91781892 0.78031138
0.08288604 0.75113431 0.37864397
0.24955271 0.91780098 0.62118195
0.08288604 0.75113431 0.54033596
0.24955271 0.91780098 0.45948996
0.08187584 0.75339721 0.70154073
0.24955271 0.91780098 0.29779798
0.41621938 0.08446764 0.21695199
0.58278007 0.16783477 0.81698748
0.41621938 0.08446764 0.37864397
0.58288604 0.25113431 0.62118195
0.41621938 0.08446764 0.54033596
0.58288604 0.25113431 0.45948996
0.41730195 0.08364498 0.70281427
0.58288604 0.25113431 0.29779798
0.41621938 0.41780098 0.21695199
0.58536815 0.58836768 0.78144068
0.41621938 0.41780098 0.37864397
0.58288604 0.58446764 0.62118195
0.41621938 0.41780098 0.54033596
0.58288604 0.58446764 0.45948996
0.50034167 0.34479163 0.74129339
0.58288604 0.58446764 0.29779798
0.41621938 0.75113431 0.21695199
0.58243264 0.91013012 0.77957217
0.41621938 0.75113431 0.37864397
0.58288604 0.91780098 0.62118195
0.41621938 0.75113431 0.54033596
0.58288604 0.91780098 0.45948996
0.41574434 0.75349995 0.70141794
0.58288604 0.91780098 0.29779798
0.74955271 0.08446764 0.21695199
0.91576045 0.25319845 0.78024122
0.74955271 0.08446764 0.37864397
0.91621938 0.25113431 0.62118195
0.74955271 0.08446764 0.54033596
0.91621938 0.25113431 0.45948996
0.74902196 0.08407020 0.70316372
0.91621938 0.25113431 0.29779798
0.74955271 0.41780098 0.21695199
0.91573865 0.58470205 0.77944697
0.74955271 0.41780098 0.37864397
0.91621938 0.58446764 0.62118195
0.74955271 0.41780098 0.54033596
0.91621938 0.58446764 0.45948996
0.75086208 0.41796631 0.70144321
0.91621938 0.58446764 0.29779798
0.74955271 0.75113431 0.21695199
0.91657518 0.91805997 0.78036448
0.74955271 0.75113431 0.37864397
0.91621938 0.91780098 0.62118195
0.74955271 0.75113431 0.54033596
0.91621938 0.91780098 0.45948996
0.75065151 0.75319557 0.70132404
0.91621938 0.91780098 0.29779798
0.08288604 0.08446764 0.29779798
0.24834732 0.25013452 0.70539855
0.08288604 0.08446764 0.45948996
0.24955271 0.25113431 0.54033596
0.08288604 0.08446764 0.62118195
0.24955271 0.25113431 0.37864397
0.08199117 0.08527621 0.78660237
0.24955271 0.25113431 0.21695199
0.08288604 0.41780098 0.29779798
0.24806496 0.58595195 0.70467128
0.08288604 0.41780098 0.45948996
0.24955271 0.58446764 0.54033596
0.08288604 0.41780098 0.62118195
0.24955271 0.58446764 0.37864397
0.08128841 0.41812553 0.78523941
0.24955271 0.58446764 0.21695199
0.08288604 0.75113431 0.29779798
0.24885003 0.91881272 0.70379150
0.08288604 0.75113431 0.45948996
0.24955271 0.91780098 0.54033596
0.08288604 0.75113431 0.62118195
0.24955271 0.91780098 0.37864397
0.08234692 0.75290457 0.78620697
0.24955271 0.91780098 0.21695199
0.41621938 0.08446764 0.29779798
0.58380912 0.25102393 0.70298465
0.41621938 0.08446764 0.45948996
0.58288604 0.25113431 0.54033596
0.41621938 0.08446764 0.62118195
0.58288604 0.25113431 0.37864397
0.42082101 0.08489169 0.78927311
0.58288604 0.25113431 0.21695199
0.41621938 0.41780098 0.29779798
0.58369523 0.58620770 0.70417970
0.41621938 0.41780098 0.45948996
0.58288604 0.58446764 0.54033596
0.41621938 0.41780098 0.62118195
0.58288604 0.58446764 0.37864397
0.41384277 0.42152803 0.78301843
0.58288604 0.58446764 0.21695199
0.41621938 0.75113431 0.29779798
0.58368594 0.91805940 0.70214159
0.41621938 0.75113431 0.45948996
0.58288604 0.91780098 0.54033596
0.41621938 0.75113431 0.62118195
0.58288604 0.91780098 0.37864397
0.41430415 0.75065474 0.78421437
0.58288604 0.91780098 0.21695199
0.74955271 0.08446764 0.29779798
0.91569767 0.25049424 0.70354386
0.74955271 0.08446764 0.45948996
0.91621938 0.25113431 0.54033596
0.74955271 0.08446764 0.62118195
0.91621938 0.25113431 0.37864397
0.74326239 0.08564721 0.78884271
0.91621938 0.25113431 0.21695199
0.74955271 0.41780098 0.29779798
0.91632358 0.58570837 0.70322204
0.74955271 0.41780098 0.45948996
0.91621938 0.58446764 0.54033596
0.74955271 0.41780098 0.62118195
0.91621938 0.58446764 0.37864397
0.75179718 0.42199919 0.78455490
0.91621938 0.58446764 0.21695199
0.74955271 0.75113431 0.29779798
0.91584552 0.91871016 0.70359105
0.74955271 0.75113431 0.45948996
0.91621938 0.91780098 0.54033596
0.74955271 0.75113431 0.62118195
0.91621938 0.91780098 0.37864397
0.75071886 0.74973338 0.78530673
0.91621938 0.91780098 0.21695199
0.41514685 0.41863859 0.78100290
position of ions in cartesian coordinates (Angst):
0.80485163 0.82020950 6.14191084
2.37691946 2.42397606 22.16032288
0.80485163 0.82020950 10.71941079
2.42324166 2.43859954 17.58566100
0.80485163 0.82020950 15.29691103
2.42324166 2.43859954 13.00816077
0.79067512 0.81511206 19.87087138
2.42324166 2.43859954 8.43066081
0.80485163 4.05698957 6.14191084
2.39194825 5.71316282 22.13400760
0.80485163 4.05698957 10.71941079
2.42324166 5.67537950 17.58566100
0.80485163 4.05698957 15.29691103
2.42324166 5.67537950 13.00816077
0.78794971 4.05353181 19.86660167
2.42324166 5.67537950 8.43066081
0.80485163 7.29376954 6.14191084
2.41713687 8.91233377 22.09061517
0.80485163 7.29376954 10.71941079
2.42324166 8.91215957 17.58566100
0.80485163 7.29376954 15.29691103
2.42324166 8.91215957 13.00816077
0.79504224 7.31574306 19.86061807
2.42324166 8.91215957 8.43066081
4.04163169 0.82020950 6.14191084
5.65899262 1.62973268 23.12891556
4.04163169 0.82020950 10.71941079
5.66002163 2.43859954 17.58566100
4.04163169 0.82020950 15.29691103
5.66002163 2.43859954 13.00816077
4.05214382 0.81222120 19.89667198
5.66002163 2.43859954 8.43066081
4.04163169 4.05698957 6.14191084
5.68412376 5.71325022 22.12258565
4.04163169 4.05698957 10.71941079
5.66002163 5.67537950 17.58566100
4.04163169 4.05698957 15.29691103
5.66002163 5.67537950 13.00816077
4.85848773 3.34804396 20.98601587
5.66002163 5.67537950 8.43066081
4.04163169 7.29376954 6.14191084
5.65561896 8.83767291 22.06968813
4.04163169 7.29376954 10.71941079
5.66002163 8.91215957 17.58566100
4.04163169 7.29376954 15.29691103
5.66002163 8.91215957 13.00816077
4.03701889 7.31674070 19.85714188
5.66002163 8.91215957 8.43066081
7.27841166 0.82020950 6.14191084
8.89234533 2.45864304 22.08862894
7.27841166 0.82020950 10.71941079
8.89680169 2.43859954 17.58566100
7.27841166 0.82020950 15.29691103
8.89680169 2.43859954 13.00816077
7.27325790 0.81635023 19.90656491
8.89680169 2.43859954 8.43066081
7.27841166 4.05698957 6.14191084
8.89213364 5.67765570 22.06614372
7.27841166 4.05698957 10.71941079
8.89680169 5.67537950 17.58566100
7.27841166 4.05698957 15.29691103
8.89680169 5.67537950 13.00816077
7.29112609 4.05859498 19.85785728
8.89680169 5.67537950 8.43066081
7.27841166 7.29376954 6.14191084
8.90025663 8.91467445 22.09211843
7.27841166 7.29376954 10.71941079
8.89680169 8.91215957 17.58566100
7.27841166 7.29376954 15.29691103
8.89680169 8.91215957 13.00816077
7.28908138 7.31378507 19.85448357
8.89680169 8.91215957 8.43066081
0.80485163 0.82020950 8.43066081
2.41153692 2.42889123 19.96983295
0.80485163 0.82020950 13.00816077
2.42324166 2.43859954 15.29691103
0.80485163 0.82020950 17.58566100
2.42324166 2.43859954 10.71941079
0.79616214 0.82806099 22.26871309
2.42324166 2.43859954 6.14191084
0.80485163 4.05698957 8.43066081
2.40879510 5.68979266 19.94924394
0.80485163 4.05698957 13.00816077
2.42324166 5.67537950 15.29691103
0.80485163 4.05698957 17.58566100
2.42324166 5.67537950 10.71941079
0.78933810 4.06014106 22.23012770
2.42324166 5.67537950 6.14191084
0.80485163 7.29376954 8.43066081
2.41641840 8.92198391 19.92433737
0.80485163 7.29376954 13.00816077
2.42324166 8.91215957 15.29691103
0.80485163 7.29376954 17.58566100
2.42324166 8.91215957 10.71941079
0.79961659 7.31095936 22.25751932
2.42324166 8.91215957 6.14191084
4.04163169 0.82020950 8.43066081
5.66898505 2.43752771 19.90149544
4.04163169 0.82020950 13.00816077
5.66002163 2.43859954 15.29691103
4.04163169 0.82020950 17.58566100
5.66002163 2.43859954 10.71941079
4.08631509 0.82432717 22.34432174
5.66002163 2.43859954 6.14191084
4.04163169 4.05698957 8.43066081
5.66787914 5.69227608 19.93532731
4.04163169 4.05698957 13.00816077
5.66002163 5.67537950 15.29691103
4.04163169 4.05698957 17.58566100
5.66002163 5.67537950 10.71941079
4.01855400 4.09318049 22.16725175
5.66002163 5.67537950 6.14191084
4.04163169 7.29376954 8.43066081
5.66778893 8.91466891 19.87762841
4.04163169 7.29376954 13.00816077
5.66002163 8.91215957 15.29691103
4.04163169 7.29376954 17.58566100
5.66002163 8.91215957 10.71941079
4.02303416 7.28911275 22.20110881
5.66002163 8.91215957 6.14191084
7.27841166 0.82020950 8.43066081
8.89173571 2.43238424 19.91732668
7.27841166 0.82020950 13.00816077
8.89680169 2.43859954 15.29691103
7.27841166 0.82020950 17.58566100
8.89680169 2.43859954 10.71941079
7.21733052 0.83166353 22.33213712
8.89680169 2.43859954 6.14191084
7.27841166 4.05698957 8.43066081
8.89781351 5.68742741 19.90821595
7.27841166 4.05698957 13.00816077
8.89680169 5.67537950 15.29691103
7.27841166 4.05698957 17.58566100
8.89680169 5.67537950 10.71941079
7.30020623 4.09775561 22.21074922
8.89680169 5.67537950 6.14191084
7.27841166 7.29376954 8.43066081
8.89317139 8.92098802 19.91866263
7.27841166 7.29376954 13.00816077
8.89680169 8.91215957 15.29691103
7.27841166 7.29376954 17.58566100
8.89680169 8.91215957 10.71941079
7.28973538 7.28016603 22.23203353
8.89680169 8.91215957 6.14191084
4.03121706 4.06512305 22.11019210
--------------------------------------------------------------------------------------------------------
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 751167. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 39803. kBytes
fftplans : 23081. kBytes
grid : 54448. kBytes
one-center: 2255. kBytes
wavefun : 601580. kBytes
INWAV: cpu time 0.0000: real time 0.0000
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 2201
Maximum index for augmentation-charges 1320 (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 0.0380: real time 0.0380
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.3438: real time 0.3437
SETDIJ: cpu time 0.0565: real time 0.0565
EDDAV: cpu time 36.5727: real time 36.6342
DOS: cpu time 0.0024: real time 0.0024
--------------------------------------------
LOOP: cpu time 36.9775: real time 37.0389
eigenvalue-minimisations : 6016
total energy-change (2. order) : 0.2729558E+05 (-0.5715175E+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 = 337934.51061296
-Hartree energ DENC = -432588.77433510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5143.58329830
PAW double counting = 88616.18005227 -87373.47423231
entropy T*S EENTRO = -0.00259294
eigenvalues EBANDS = -2289.10179549
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 27295.58029341 eV
energy without entropy = 27295.58288635 energy(sigma->0) = 27295.58115773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 40.9553: real time 41.0551
DOS: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 40.9586: real time 41.0584
eigenvalue-minimisations : 7032
total energy-change (2. order) :-0.1356506E+05 (-0.1307094E+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 = 337934.51061296
-Hartree energ DENC = -432588.77433510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5143.58329830
PAW double counting = 88616.18005227 -87373.47423231
entropy T*S EENTRO = -0.00264145
eigenvalues EBANDS = -15854.16428228
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 13730.51775811 eV
energy without entropy = 13730.52039956 energy(sigma->0) = 13730.51863859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 45.7108: real time 45.7695
DOS: cpu time 0.0025: real time 0.0025
--------------------------------------------
LOOP: cpu time 45.7136: real time 45.7723
eigenvalue-minimisations : 8032
total energy-change (2. order) :-0.1516467E+04 (-0.1492643E+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 = 337934.51061296
-Hartree energ DENC = -432588.77433510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5143.58329830
PAW double counting = 88616.18005227 -87373.47423231
entropy T*S EENTRO = 0.06195558
eigenvalues EBANDS = -17370.69538467
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12214.05125275 eV
energy without entropy = 12213.98929717 energy(sigma->0) = 12214.03060089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 57.1630: real time 57.2307
DOS: cpu time 0.0024: real time 0.0024
--------------------------------------------
LOOP: cpu time 57.1657: real time 57.2334
eigenvalue-minimisations : 10752
total energy-change (2. order) :-0.1769630E+03 (-0.1762788E+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 = 337934.51061296
-Hartree energ DENC = -432588.77433510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5143.58329830
PAW double counting = 88616.18005227 -87373.47423231
entropy T*S EENTRO = 0.07671205
eigenvalues EBANDS = -17547.67313212
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12037.08826177 eV
energy without entropy = 12037.01154973 energy(sigma->0) = 12037.06269109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 49.5162: real time 49.5807
DOS: cpu time 0.0024: real time 0.0024
CHARGE: cpu time 0.4459: real time 0.4566
MIXING: cpu time 0.0102: real time 0.0102
--------------------------------------------
LOOP: cpu time 49.9751: real time 50.0503
eigenvalue-minimisations : 8960
total energy-change (2. order) :-0.2385275E+02 (-0.2383930E+02)
number of electron 1237.9999856 magnetization
augmentation part 64.0115681 magnetization
Broyden mixing:
rms(total) = 0.52165E+03 rms(broyden)= 0.52165E+03
rms(prec ) = 0.52166E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -432588.77433510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5143.58329830
PAW double counting = 88616.18005227 -87373.47423231
entropy T*S EENTRO = 0.08036903
eigenvalues EBANDS = -17571.52953900
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12013.23551187 eV
energy without entropy = 12013.15514284 energy(sigma->0) = 12013.20872220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.2890: real time 0.2889
SETDIJ: cpu time 0.0559: real time 0.0558
EDDAV: cpu time 43.7017: real time 43.7461
DOS: cpu time 0.0022: real time 0.0022
CHARGE: cpu time 0.4491: real time 0.4558
MIXING: cpu time 0.0108: real time 0.0108
--------------------------------------------
LOOP: cpu time 44.5090: real time 44.5601
eigenvalue-minimisations : 7752
total energy-change (2. order) : 0.2952591E+03 (-0.1922341E+03)
number of electron 1237.9999854 magnetization
augmentation part 65.9190555 magnetization
Broyden mixing:
rms(total) = 0.26877E+03 rms(broyden)= 0.26877E+03
rms(prec ) = 0.26891E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0540
2.0540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -433923.39798071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5178.91025159
PAW double counting = 20690344.55476050-20689331.64928773
entropy T*S EENTRO = 0.17972502
eigenvalues EBANDS = -15747.27270711
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12308.49466025 eV
energy without entropy = 12308.31493523 energy(sigma->0) = 12308.43475191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.2890: real time 0.2889
SETDIJ: cpu time 0.0549: real time 0.0549
EDDAV: cpu time 48.2018: real time 48.2416
DOS: cpu time 0.0023: real time 0.0023
CHARGE: cpu time 0.4085: real time 0.4205
MIXING: cpu time 0.0106: real time 0.0106
--------------------------------------------
LOOP: cpu time 48.9676: real time 49.0194
eigenvalue-minimisations : 8688
total energy-change (2. order) :-0.1647812E+05 (-0.1386340E+05)
number of electron 1237.9999849 magnetization
augmentation part 82.6642302 magnetization
Broyden mixing:
rms(total) = 0.84950E+02 rms(broyden)= 0.84950E+02
rms(prec ) = 0.12050E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1505
2.1066 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -429887.41519276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5149.95093924
PAW double counting = 85443411.09742600-85442461.38916807
entropy T*S EENTRO = 0.00354859
eigenvalues EBANDS = -36169.04133632
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4169.62388465 eV
energy without entropy = -4169.62743323 energy(sigma->0) = -4169.62506751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.2884: real time 0.2883
SETDIJ: cpu time 0.0581: real time 0.0581
EDDAV: cpu time 50.6881: real time 50.7265
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.4446: real time 0.4535
MIXING: cpu time 0.0112: real time 0.0112
--------------------------------------------
LOOP: cpu time 51.4935: real time 51.5409
eigenvalue-minimisations : 9248
total energy-change (2. order) : 0.1683917E+05 (-0.4788609E+04)
number of electron 1237.9999865 magnetization
augmentation part 76.9008096 magnetization
Broyden mixing:
rms(total) = 0.23649E+03 rms(broyden)= 0.23649E+03
rms(prec ) = 0.23763E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7784
1.0701 1.0701 0.1949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -430076.32934008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5131.61896183
PAW double counting = 89358359.12076928-89357385.34780599
entropy T*S EENTRO = -0.00775810
eigenvalues EBANDS = -19146.68208026
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12669.54264537 eV
energy without entropy = 12669.55040347 energy(sigma->0) = 12669.54523140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.2668: real time 0.2668
SETDIJ: cpu time 0.0584: real time 0.0584
EDDAV: cpu time 51.4086: real time 51.4592
DOS: cpu time 0.0019: real time 0.0019
CHARGE: cpu time 0.5619: real time 0.5735
MIXING: cpu time 0.0115: real time 0.0115
--------------------------------------------
LOOP: cpu time 52.3096: real time 52.3717
eigenvalue-minimisations : 9432
total energy-change (2. order) :-0.1634943E+04 (-0.4959389E+04)
number of electron 1237.9999960 magnetization
augmentation part 76.8784028 magnetization
Broyden mixing:
rms(total) = 0.73181E+02 rms(broyden)= 0.73180E+02
rms(prec ) = 0.79944E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6599
1.1177 1.1177 0.2044 0.1998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -438347.56709668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5147.96542198
PAW double counting = 56647186.41373195-56646132.47429098
entropy T*S EENTRO = -0.00467191
eigenvalues EBANDS = -12606.90330788
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 11034.59968516 eV
energy without entropy = 11034.60435707 energy(sigma->0) = 11034.60124246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.2916: real time 0.2916
SETDIJ: cpu time 0.0540: real time 0.0539
EDDAV: cpu time 46.8267: real time 46.8765
DOS: cpu time 0.0020: real time 0.0020
CHARGE: cpu time 0.4404: real time 0.4478
MIXING: cpu time 0.0125: real time 0.0125
--------------------------------------------
LOOP: cpu time 47.6277: real time 47.6847
eigenvalue-minimisations : 8320
total energy-change (2. order) : 0.1539754E+04 (-0.1565161E+04)
number of electron 1237.9999830 magnetization
augmentation part 69.6980097 magnetization
Broyden mixing:
rms(total) = 0.92139E+02 rms(broyden)= 0.92139E+02
rms(prec ) = 0.92530E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6520
1.3833 1.1592 0.2781 0.2781 0.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -432689.74255246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5148.71204131
PAW double counting = 53260506.46150967-53259408.13989244
entropy T*S EENTRO = 0.00798732
eigenvalues EBANDS = -16770.11510439
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12574.35388770 eV
energy without entropy = 12574.34590038 energy(sigma->0) = 12574.35122526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.2881: real time 0.2881
SETDIJ: cpu time 0.0553: real time 0.0553
EDDAV: cpu time 46.5879: real time 46.6402
DOS: cpu time 0.0021: real time 0.0021
CHARGE: cpu time 0.4431: real time 0.4500
MIXING: cpu time 0.0137: real time 0.0137
--------------------------------------------
LOOP: cpu time 47.3907: real time 47.4497
eigenvalue-minimisations : 8264
total energy-change (2. order) :-0.2993955E+03 (-0.4992800E+03)
number of electron 1237.9999860 magnetization
augmentation part 62.6563313 magnetization
Broyden mixing:
rms(total) = 0.78497E+02 rms(broyden)= 0.78497E+02
rms(prec ) = 0.78614E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6624
1.7657 0.9860 0.3729 0.3729 0.1807 0.2961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -432260.30406448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5149.78113792
PAW double counting = 58400817.66326328-58399743.15690707
entropy T*S EENTRO = 0.03781356
eigenvalues EBANDS = -17476.23277729
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12274.95836461 eV
energy without entropy = 12274.92055105 energy(sigma->0) = 12274.94576009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.2842: real time 0.2841
SETDIJ: cpu time 0.0539: real time 0.0539
EDDAV: cpu time 48.6378: real time 48.6819
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.5708: real time 0.5781
MIXING: cpu time 0.0137: real time 0.0137
--------------------------------------------
LOOP: cpu time 49.5644: real time 49.6158
eigenvalue-minimisations : 8808
total energy-change (2. order) :-0.2920713E+02 (-0.6751478E+02)
number of electron 1237.9999856 magnetization
augmentation part 58.5656277 magnetization
Broyden mixing:
rms(total) = 0.45625E+02 rms(broyden)= 0.45625E+02
rms(prec ) = 0.46297E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6512
1.7740 0.9583 0.5177 0.5177 0.3083 0.3083 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -432278.16815198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5156.41088318
PAW double counting = 64038342.98815725-64037305.82849266
entropy T*S EENTRO = -0.02346943
eigenvalues EBANDS = -17456.79759084
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12245.75123420 eV
energy without entropy = 12245.77470363 energy(sigma->0) = 12245.75905734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.2957: real time 0.2956
SETDIJ: cpu time 0.0537: real time 0.0537
EDDAV: cpu time 49.1595: real time 49.2029
DOS: cpu time 0.0024: real time 0.0024
CHARGE: cpu time 0.4484: real time 0.4568
MIXING: cpu time 0.0150: real time 0.0150
--------------------------------------------
LOOP: cpu time 49.9751: real time 50.0268
eigenvalue-minimisations : 8944
total energy-change (2. order) : 0.1093406E+03 (-0.2405809E+02)
number of electron 1237.9999860 magnetization
augmentation part 55.5134914 magnetization
Broyden mixing:
rms(total) = 0.71382E+02 rms(broyden)= 0.71382E+02
rms(prec ) = 0.71411E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6424
2.0363 0.7733 0.6173 0.6173 0.3126 0.3126 0.2961 0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -432791.34741197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5154.95338955
PAW double counting = 67212242.12188320-67211212.13229872
entropy T*S EENTRO = -0.02733141
eigenvalues EBANDS = -16825.64629981
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12355.09182953 eV
energy without entropy = 12355.11916093 energy(sigma->0) = 12355.10093999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.2794: real time 0.2794
SETDIJ: cpu time 0.0552: real time 0.0551
EDDAV: cpu time 49.4240: real time 49.4766
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.6502: real time 0.6644
MIXING: cpu time 0.0211: real time 0.0211
--------------------------------------------
LOOP: cpu time 50.4343: real time 50.5010
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.1248713E+02 (-0.7173766E+01)
number of electron 1237.9999869 magnetization
augmentation part 52.4398332 magnetization
Broyden mixing:
rms(total) = 0.38355E+02 rms(broyden)= 0.38355E+02
rms(prec ) = 0.38465E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5841
2.0689 0.5936 0.5936 0.6889 0.3558 0.3249 0.3249 0.1737 0.1325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -433117.62707779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5155.97265681
PAW double counting = 72288800.40691429-72287780.40184288
entropy T*S EENTRO = -0.01354378
eigenvalues EBANDS = -16477.92804363
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12367.57896172 eV
energy without entropy = 12367.59250549 energy(sigma->0) = 12367.58347631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.3191: real time 0.3190
SETDIJ: cpu time 0.0547: real time 0.0547
EDDAV: cpu time 47.1783: real time 47.2247
DOS: cpu time 0.0021: real time 0.0021
CHARGE: cpu time 0.4390: real time 0.4472
MIXING: cpu time 0.0163: real time 0.0163
--------------------------------------------
LOOP: cpu time 48.0099: real time 48.0644
eigenvalue-minimisations : 8496
total energy-change (2. order) :-0.2799665E+01 (-0.1306605E+01)
number of electron 1237.9999875 magnetization
augmentation part 49.9227184 magnetization
Broyden mixing:
rms(total) = 0.36731E+02 rms(broyden)= 0.36731E+02
rms(prec ) = 0.36858E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5365
2.0715 0.5966 0.5966 0.6808 0.3495 0.3303 0.3303 0.1738 0.1862 0.0498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -433118.54390675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5155.94652605
PAW double counting = 72257615.76510498-72256596.01776566
entropy T*S EENTRO = -0.00200938
eigenvalues EBANDS = -16479.53855114
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12364.77929679 eV
energy without entropy = 12364.78130616 energy(sigma->0) = 12364.77996658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.2791: real time 0.2790
SETDIJ: cpu time 0.0517: real time 0.0517
EDDAV: cpu time 53.2903: real time 53.3380
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 0.4390: real time 0.4461
MIXING: cpu time 0.0166: real time 0.0166
--------------------------------------------
LOOP: cpu time 54.0798: real time 54.1345
eigenvalue-minimisations : 9880
total energy-change (2. order) : 0.4699530E+00 (-0.9553897E-01)
number of electron 1237.9999874 magnetization
augmentation part 49.6998440 magnetization
Broyden mixing:
rms(total) = 0.36914E+02 rms(broyden)= 0.36914E+02
rms(prec ) = 0.37037E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5610
2.0720 0.4652 0.7178 0.6114 0.6114 0.3651 0.2963 0.2963 0.1734 0.2811
0.2811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -433132.73780346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5156.17053772
PAW double counting = 72311462.05396986-72310435.91149798
entropy T*S EENTRO = -0.00382863
eigenvalues EBANDS = -16471.49202636
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12365.24924983 eV
energy without entropy = 12365.25307846 energy(sigma->0) = 12365.25052604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.2799: real time 0.2798
SETDIJ: cpu time 0.0524: real time 0.0524
EDDAV: cpu time 44.2614: real time 44.3006
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 0.4407: real time 0.4493
MIXING: cpu time 0.0180: real time 0.0180
--------------------------------------------
LOOP: cpu time 45.0558: real time 45.1034
eigenvalue-minimisations : 7824
total energy-change (2. order) :-0.2466688E+01 (-0.1148673E+00)
number of electron 1237.9999874 magnetization
augmentation part 49.7847176 magnetization
Broyden mixing:
rms(total) = 0.37515E+02 rms(broyden)= 0.37515E+02
rms(prec ) = 0.37639E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5510
2.0808 0.6032 0.7009 0.6148 0.6148 0.3241 0.3241 0.3637 0.3149 0.3149
0.1722 0.1835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -433180.01417743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5157.21738200
PAW double counting = 72146626.81796089-72145561.31209646
entropy T*S EENTRO = 0.00088922
eigenvalues EBANDS = -16467.09729526
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12362.78256163 eV
energy without entropy = 12362.78167242 energy(sigma->0) = 12362.78226523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.2873: real time 0.2872
SETDIJ: cpu time 0.0555: real time 0.0555
EDDAV: cpu time 45.0373: real time 45.1032
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.4463: real time 0.4548
MIXING: cpu time 0.0196: real time 0.0195
--------------------------------------------
LOOP: cpu time 45.8493: real time 45.9236
eigenvalue-minimisations : 7936
total energy-change (2. order) :-0.7570831E+00 (-0.5883625E-01)
number of electron 1237.9999873 magnetization
augmentation part 50.0170907 magnetization
Broyden mixing:
rms(total) = 0.37791E+02 rms(broyden)= 0.37791E+02
rms(prec ) = 0.37915E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7174
2.0767 1.2862 1.2862 0.6839 0.6839 0.6469 0.6469 0.4551 0.4551 0.1732
0.3653 0.2833 0.2833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -433209.79320976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5157.95817560
PAW double counting = 72219413.16745016-72218325.39954337
entropy T*S EENTRO = 0.00028783
eigenvalues EBANDS = -16461.07758064
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12362.02547851 eV
energy without entropy = 12362.02519068 energy(sigma->0) = 12362.02538257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.2921: real time 0.2920
SETDIJ: cpu time 0.0525: real time 0.0525
EDDAV: cpu time 41.7487: real time 41.7910
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 0.4367: real time 0.4456
MIXING: cpu time 0.0182: real time 0.0182
--------------------------------------------
LOOP: cpu time 42.5513: real time 42.6025
eigenvalue-minimisations : 7288
total energy-change (2. order) : 0.1561290E+01 (-0.6904823E+01)
number of electron 1237.9999879 magnetization
augmentation part 49.0501141 magnetization
Broyden mixing:
rms(total) = 0.40289E+02 rms(broyden)= 0.40289E+02
rms(prec ) = 0.40417E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7712
2.1548 1.5255 1.5255 0.8643 0.8643 0.7363 0.4662 0.4662 0.5516 0.5516
0.1732 0.2823 0.2823 0.3531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -432726.27369032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5150.22639193
PAW double counting = 72243409.47345904-72242607.80924341
entropy T*S EENTRO = -0.01335508
eigenvalues EBANDS = -16649.18669277
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12363.58676806 eV
energy without entropy = 12363.60012314 energy(sigma->0) = 12363.59121976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.2747: real time 0.2746
SETDIJ: cpu time 0.0527: real time 0.0527
EDDAV: cpu time 44.6464: real time 44.6922
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 0.3861: real time 0.3971
MIXING: cpu time 0.0204: real time 0.0204
--------------------------------------------
LOOP: cpu time 45.3835: real time 45.4401
eigenvalue-minimisations : 7952
total energy-change (2. order) :-0.1378185E+02 (-0.1621939E+02)
number of electron 1237.9999884 magnetization
augmentation part 47.6319146 magnetization
Broyden mixing:
rms(total) = 0.12506E+02 rms(broyden)= 0.12505E+02
rms(prec ) = 0.12669E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7434
2.0770 1.5762 1.5762 0.8729 0.8729 0.8911 0.4699 0.4699 0.5015 0.5015
0.1732 0.3415 0.2830 0.2830 0.2611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -432435.70927296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5145.64282610
PAW double counting = 78279387.23735856-78278859.12372817
entropy T*S EENTRO = -0.00673935
eigenvalues EBANDS = -16675.40542314
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12349.80491971 eV
energy without entropy = 12349.81165906 energy(sigma->0) = 12349.80716616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.2871: real time 0.2869
SETDIJ: cpu time 0.0538: real time 0.0538
EDDAV: cpu time 47.4584: real time 47.4985
DOS: cpu time 0.0022: real time 0.0022
CHARGE: cpu time 0.4453: real time 0.4534
MIXING: cpu time 0.0222: real time 0.0221
--------------------------------------------
LOOP: cpu time 48.2693: real time 48.3174
eigenvalue-minimisations : 8584
total energy-change (2. order) :-0.2224315E+02 (-0.3611770E+01)
number of electron 1237.9999892 magnetization
augmentation part 44.2041880 magnetization
Broyden mixing:
rms(total) = 0.10910E+02 rms(broyden)= 0.10909E+02
rms(prec ) = 0.11226E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7478
2.0298 1.5106 1.5106 1.0249 0.9609 0.9609 0.5139 0.5139 0.4620 0.4620
0.4604 0.4604 0.1732 0.3563 0.2821 0.2821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -432334.93897876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5144.67173889
PAW double counting = 78295061.30882987-78294629.22768961
entropy T*S EENTRO = -0.09478708
eigenvalues EBANDS = -16701.32724083
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12327.56177119 eV
energy without entropy = 12327.65655827 energy(sigma->0) = 12327.59336688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.2805: real time 0.2804
SETDIJ: cpu time 0.0525: real time 0.0525
EDDAV: cpu time 46.5889: real time 46.6348
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 0.4461: real time 0.4543
MIXING: cpu time 0.0236: real time 0.0235
--------------------------------------------
LOOP: cpu time 47.3947: real time 47.4486
eigenvalue-minimisations : 8344
total energy-change (2. order) : 0.5942082E+01 (-0.8387172E+00)
number of electron 1237.9999890 magnetization
augmentation part 43.7207540 magnetization
Broyden mixing:
rms(total) = 0.12524E+02 rms(broyden)= 0.12524E+02
rms(prec ) = 0.12720E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8105
2.2945 1.4639 1.4639 1.2741 1.2741 1.1863 0.6986 0.6986 0.4622 0.4622
0.4948 0.4948 0.1732 0.3859 0.3859 0.2823 0.2823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -432498.78713458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5146.19921531
PAW double counting = 79350257.50233635-79349792.78709291
entropy T*S EENTRO = -0.00296027
eigenvalues EBANDS = -16565.79040941
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12333.50385317 eV
energy without entropy = 12333.50681345 energy(sigma->0) = 12333.50483993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.2839: real time 0.2838
SETDIJ: cpu time 0.0531: real time 0.0531
EDDAV: cpu time 41.9986: real time 42.0450
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 0.4325: real time 0.4399
MIXING: cpu time 0.0219: real time 0.0219
--------------------------------------------
LOOP: cpu time 42.7931: real time 42.8467
eigenvalue-minimisations : 7320
total energy-change (2. order) : 0.4539878E+02 (-0.5253584E+01)
number of electron 1237.9999884 magnetization
augmentation part 43.9593130 magnetization
Broyden mixing:
rms(total) = 0.77850E+01 rms(broyden)= 0.77849E+01
rms(prec ) = 0.78905E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8076
2.4696 1.4886 1.4886 1.4053 1.4053 0.7696 0.7696 0.7747 0.4636 0.4636
0.5592 0.5592 0.1732 0.4111 0.4111 0.2823 0.2823 0.3606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -433015.79076155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5151.22428744
PAW double counting = 80877974.00781892-80877255.89964373
entropy T*S EENTRO = 0.03506175
eigenvalues EBANDS = -16261.84403269
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12378.90262881 eV
energy without entropy = 12378.86756707 energy(sigma->0) = 12378.89094156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.2823: real time 0.2823
SETDIJ: cpu time 0.0520: real time 0.0520
EDDAV: cpu time 43.9601: real time 43.9985
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.4375: real time 0.4431
MIXING: cpu time 0.0253: real time 0.0253
--------------------------------------------
LOOP: cpu time 44.7608: real time 44.8047
eigenvalue-minimisations : 7864
total energy-change (2. order) : 0.1711317E+02 (-0.2980927E+01)
number of electron 1237.9999881 magnetization
augmentation part 44.3830411 magnetization
Broyden mixing:
rms(total) = 0.80113E+01 rms(broyden)= 0.80112E+01
rms(prec ) = 0.80682E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8180
2.4296 1.5070 1.5070 1.5335 1.5335 0.9491 0.7853 0.7853 0.4629 0.4629
0.5568 0.5568 0.4742 0.4742 0.1732 0.2823 0.2823 0.4098 0.3769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -433366.07894972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5154.37525831
PAW double counting = 81672164.91432904-81671294.35076976
entropy T*S EENTRO = 0.00619581
eigenvalues EBANDS = -16050.02016481
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12396.01579756 eV
energy without entropy = 12396.00960175 energy(sigma->0) = 12396.01373229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.2881: real time 0.2880
SETDIJ: cpu time 0.0521: real time 0.0521
EDDAV: cpu time 49.7273: real time 49.7921
DOS: cpu time 0.0022: real time 0.0022
CHARGE: cpu time 0.4381: real time 0.4495
MIXING: cpu time 0.0257: real time 0.0257
--------------------------------------------
LOOP: cpu time 50.5340: real time 50.6100
eigenvalue-minimisations : 9136
total energy-change (2. order) : 0.4628599E+01 (-0.4492002E+00)
number of electron 1237.9999882 magnetization
augmentation part 44.7775085 magnetization
Broyden mixing:
rms(total) = 0.52340E+01 rms(broyden)= 0.52340E+01
rms(prec ) = 0.52987E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8341
2.3071 1.5174 1.5174 1.7031 1.7031 0.9108 0.9108 0.8484 0.6721 0.6721
0.4624 0.4624 0.5191 0.5191 0.1732 0.2823 0.2823 0.4271 0.4271 0.3641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -433538.45012804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5155.57951879
PAW double counting = 81812200.07955387-81811273.63004293
entropy T*S EENTRO = 0.02104732
eigenvalues EBANDS = -15930.12545108
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12400.64439662 eV
energy without entropy = 12400.62334930 energy(sigma->0) = 12400.63738085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.2826: real time 0.2826
SETDIJ: cpu time 0.0514: real time 0.0513
EDDAV: cpu time 42.9405: real time 42.9823
DOS: cpu time 0.0021: real time 0.0021
CHARGE: cpu time 0.4417: real time 0.4496
MIXING: cpu time 0.0280: real time 0.0280
--------------------------------------------
LOOP: cpu time 43.7466: real time 43.7963
eigenvalue-minimisations : 7600
total energy-change (2. order) : 0.4146958E+01 (-0.5003802E+00)
number of electron 1237.9999881 magnetization
augmentation part 45.1808856 magnetization
Broyden mixing:
rms(total) = 0.74082E+01 rms(broyden)= 0.74082E+01
rms(prec ) = 0.74454E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8843
2.3047 2.3047 1.5308 1.5308 1.8883 1.0816 1.0816 0.8517 0.7647 0.7647
0.4627 0.4627 0.5103 0.5103 0.4868 0.4868 0.1732 0.2823 0.2823 0.4405
0.3693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -433748.20795340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5156.71907804
PAW double counting = 81629426.81455845-81628439.33176139
entropy T*S EENTRO = 0.00298979
eigenvalues EBANDS = -15778.37545550
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12404.79135467 eV
energy without entropy = 12404.78836489 energy(sigma->0) = 12404.79035808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.2849: real time 0.2848
SETDIJ: cpu time 0.0529: real time 0.0529
EDDAV: cpu time 43.3512: real time 43.3952
DOS: cpu time 0.0021: real time 0.0021
CHARGE: cpu time 0.4777: real time 0.4879
MIXING: cpu time 0.0302: real time 0.0302
--------------------------------------------
LOOP: cpu time 44.1995: real time 44.2535
eigenvalue-minimisations : 7760
total energy-change (2. order) : 0.2949580E+01 (-0.3699768E+00)
number of electron 1237.9999881 magnetization
augmentation part 45.5698462 magnetization
Broyden mixing:
rms(total) = 0.46329E+01 rms(broyden)= 0.46329E+01
rms(prec ) = 0.46675E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8622
2.2559 2.2559 1.5324 1.5324 1.4460 1.1536 1.1536 1.2126 0.7655 0.7655
0.4628 0.4628 0.4957 0.4957 0.1732 0.5120 0.5120 0.2823 0.2823 0.3660
0.4246 0.4246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -434060.63168364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5158.31462670
PAW double counting = 81969753.52415615-81968716.07885538
entropy T*S EENTRO = -0.00066021
eigenvalues EBANDS = -15514.55654784
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12407.74093446 eV
energy without entropy = 12407.74159467 energy(sigma->0) = 12407.74115453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.2904: real time 0.2903
SETDIJ: cpu time 0.0532: real time 0.0532
EDDAV: cpu time 50.2773: real time 50.3317
DOS: cpu time 0.0023: real time 0.0023
CHARGE: cpu time 0.4604: real time 0.4710
MIXING: cpu time 0.0318: real time 0.0318
--------------------------------------------
LOOP: cpu time 51.1160: real time 51.1808
eigenvalue-minimisations : 9328
total energy-change (2. order) : 0.4864036E+00 (-0.5105384E-01)
number of electron 1237.9999881 magnetization
augmentation part 45.6798824 magnetization
Broyden mixing:
rms(total) = 0.46578E+01 rms(broyden)= 0.46578E+01
rms(prec ) = 0.46764E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9191
2.4303 2.4303 1.5356 1.5356 1.7717 1.7717 1.2083 1.2083 0.8054 0.8054
0.4627 0.4627 0.1732 0.5829 0.5829 0.5292 0.5292 0.2823 0.2823 0.4799
0.4799 0.3688 0.4217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -434144.83738729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5158.85225572
PAW double counting = 82077540.39045948-82076494.57927130
entropy T*S EENTRO = -0.01196169
eigenvalues EBANDS = -15438.75665558
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12408.22733802 eV
energy without entropy = 12408.23929971 energy(sigma->0) = 12408.23132525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.2859: real time 0.2858
SETDIJ: cpu time 0.0519: real time 0.0519
EDDAV: cpu time 43.1882: real time 43.2425
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 0.4571: real time 0.4679
MIXING: cpu time 0.0325: real time 0.0324
--------------------------------------------
LOOP: cpu time 44.0186: real time 44.0835
eigenvalue-minimisations : 7792
total energy-change (2. order) : 0.4147551E+00 (-0.3804142E-01)
number of electron 1237.9999881 magnetization
augmentation part 45.7130000 magnetization
Broyden mixing:
rms(total) = 0.54590E+01 rms(broyden)= 0.54590E+01
rms(prec ) = 0.54775E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9655
2.9681 2.9681 2.3468 1.5345 1.5345 1.4480 1.1945 1.1945 0.8497 0.8497
0.4627 0.4627 0.6902 0.6902 0.1732 0.5062 0.5062 0.2823 0.2823 0.3681
0.4685 0.4685 0.4616 0.4616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -434226.54674855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5159.41202901
PAW double counting = 82035736.50526868-82034679.73698479
entropy T*S EENTRO = -0.01489355
eigenvalues EBANDS = -15368.14647636
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12408.64209312 eV
energy without entropy = 12408.65698667 energy(sigma->0) = 12408.64705764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.2869: real time 0.2868
SETDIJ: cpu time 0.0540: real time 0.0539
EDDAV: cpu time 40.7511: real time 40.8056
DOS: cpu time 0.0021: real time 0.0021
CHARGE: cpu time 0.4385: real time 0.4458
MIXING: cpu time 0.0335: real time 0.0334
--------------------------------------------
LOOP: cpu time 41.5664: real time 41.6280
eigenvalue-minimisations : 7272
total energy-change (2. order) : 0.6420507E+00 (-0.1707686E+00)
number of electron 1237.9999881 magnetization
augmentation part 45.8504596 magnetization
Broyden mixing:
rms(total) = 0.35625E+01 rms(broyden)= 0.35625E+01
rms(prec ) = 0.35735E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9938
3.4219 3.4219 2.2528 1.5338 1.5338 1.5347 1.1815 1.1815 0.8974 0.8974
0.7480 0.7480 0.4627 0.4627 0.1732 0.5224 0.5224 0.5264 0.5264 0.2823
0.2823 0.4674 0.4674 0.3684 0.4278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -434417.35522729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5160.93702739
PAW double counting = 82399882.72215627-82398788.36912328
entropy T*S EENTRO = -0.03789122
eigenvalues EBANDS = -15215.78269676
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12409.28414379 eV
energy without entropy = 12409.32203501 energy(sigma->0) = 12409.29677420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.2904: real time 0.2903
SETDIJ: cpu time 0.0520: real time 0.0520
EDDAV: cpu time 36.7987: real time 36.8502
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.3343: real time 0.3442
MIXING: cpu time 0.0387: real time 0.0387
--------------------------------------------
LOOP: cpu time 37.5173: real time 37.5787
eigenvalue-minimisations : 8576
total energy-change (2. order) :-0.2962029E-01 (-0.4656284E-01)
number of electron 1237.9999881 magnetization
augmentation part 46.0510456 magnetization
Broyden mixing:
rms(total) = 0.25593E+01 rms(broyden)= 0.25593E+01
rms(prec ) = 0.25798E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9861
3.4632 3.4632 1.5336 1.5336 2.1170 1.6969 1.1866 1.1866 0.9727 0.9727
0.7714 0.7714 0.4627 0.4627 0.5956 0.5956 0.1732 0.5099 0.5099 0.2823
0.2823 0.4589 0.4589 0.4242 0.3675 0.3852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -434476.18709856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5161.44906468
PAW double counting = 82470970.54111221-82469861.76020850
entropy T*S EENTRO = -0.03908262
eigenvalues EBANDS = -15171.91916240
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12409.25452350 eV
energy without entropy = 12409.29360612 energy(sigma->0) = 12409.26755104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.3554: real time 0.3552
SETDIJ: cpu time 0.0599: real time 0.0599
EDDAV: cpu time 23.7233: real time 23.7759
DOS: cpu time 0.0022: real time 0.0022
CHARGE: cpu time 0.3328: real time 0.3458
MIXING: cpu time 0.0391: real time 0.0390
--------------------------------------------
LOOP: cpu time 24.5133: real time 24.5785
eigenvalue-minimisations : 8720
total energy-change (2. order) : 0.1384951E-01 (-0.8252107E-02)
number of electron 1237.9999881 magnetization
augmentation part 46.1421873 magnetization
Broyden mixing:
rms(total) = 0.18953E+01 rms(broyden)= 0.18953E+01
rms(prec ) = 0.19129E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9917
3.4979 3.4979 1.5337 1.5337 2.0348 1.4503 1.3274 1.3274 1.0906 1.0906
0.8214 0.8214 0.4627 0.4627 0.6685 0.6685 0.1732 0.5135 0.5135 0.2823
0.2823 0.4941 0.4941 0.4710 0.4710 0.3683 0.4240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -434501.71095806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5161.56844144
PAW double counting = 82515877.39088814-82514764.85189107
entropy T*S EENTRO = -0.04202106
eigenvalues EBANDS = -15150.25598505
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12409.26837301 eV
energy without entropy = 12409.31039407 energy(sigma->0) = 12409.28238003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.3538: real time 0.3537
SETDIJ: cpu time 0.0584: real time 0.0583
EDDAV: cpu time 21.4651: real time 21.5161
DOS: cpu time 0.0024: real time 0.0024
CHARGE: cpu time 0.3327: real time 0.3454
MIXING: cpu time 0.0459: real time 0.0458
--------------------------------------------
LOOP: cpu time 22.2587: real time 22.3223
eigenvalue-minimisations : 7640
total energy-change (2. order) : 0.1388663E-01 (-0.2292213E-02)
number of electron 1237.9999881 magnetization
augmentation part 46.1757571 magnetization
Broyden mixing:
rms(total) = 0.18066E+01 rms(broyden)= 0.18066E+01
rms(prec ) = 0.18235E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0321
3.5474 3.5474 1.5337 1.5337 2.1761 1.8246 1.8246 1.1957 1.1957 0.9438
0.9438 0.8331 0.8331 0.4627 0.4627 0.8231 0.1732 0.5145 0.5145 0.6009
0.6009 0.2823 0.2823 0.4728 0.4728 0.5116 0.3683 0.4226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -434486.73259032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5161.29045487
PAW double counting = 82509076.07991250-82507967.59404755
entropy T*S EENTRO = -0.04124564
eigenvalues EBANDS = -15160.89012290
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12409.28225964 eV
energy without entropy = 12409.32350528 energy(sigma->0) = 12409.29600819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.3520: real time 0.3519
SETDIJ: cpu time 0.0578: real time 0.0578
EDDAV: cpu time 22.9109: real time 22.9625
DOS: cpu time 0.0025: real time 0.0025
CHARGE: cpu time 0.3363: real time 0.3525
MIXING: cpu time 0.0437: real time 0.0436
--------------------------------------------
LOOP: cpu time 23.7037: real time 23.7713
eigenvalue-minimisations : 8304
total energy-change (2. order) : 0.7432386E-01 (-0.5320160E-02)
number of electron 1237.9999881 magnetization
augmentation part 46.1587841 magnetization
Broyden mixing:
rms(total) = 0.86910E+00 rms(broyden)= 0.86910E+00
rms(prec ) = 0.88168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0289
3.5707 3.5707 1.5337 1.5337 2.0832 1.9230 1.9230 1.2266 1.2266 1.0103
1.0103 0.9703 0.8200 0.8200 0.4627 0.4627 0.1732 0.6134 0.6134 0.5135
0.5135 0.2823 0.2823 0.4773 0.4773 0.4762 0.4762 0.3683 0.4229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -434500.48805665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5161.16348947
PAW double counting = 82617713.02231915-82616613.28710033
entropy T*S EENTRO = -0.04369203
eigenvalues EBANDS = -15138.18027479
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12409.35658351 eV
energy without entropy = 12409.40027553 energy(sigma->0) = 12409.37114752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.3492: real time 0.3490
SETDIJ: cpu time 0.0572: real time 0.0571
EDDAV: cpu time 22.2779: real time 22.3314
DOS: cpu time 0.0025: real time 0.0025
CHARGE: cpu time 0.3350: real time 0.3465
MIXING: cpu time 0.0643: real time 0.0643
--------------------------------------------
LOOP: cpu time 23.0868: real time 23.1514
eigenvalue-minimisations : 8056
total energy-change (2. order) : 0.2064379E-01 (-0.5315203E-02)
number of electron 1237.9999881 magnetization
augmentation part 46.1144396 magnetization
Broyden mixing:
rms(total) = 0.49818E+00 rms(broyden)= 0.49818E+00
rms(prec ) = 0.51013E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0307
3.7273 3.7273 2.2907 1.5337 1.5337 1.9540 1.9540 1.2184 1.2184 0.9725
0.9725 0.8119 0.8119 0.8526 0.4627 0.4627 0.6247 0.6247 0.1732 0.5145
0.5145 0.5812 0.5812 0.2823 0.2823 0.4723 0.4723 0.5026 0.3683 0.4220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -434496.73037139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5161.10720299
PAW double counting = 82641697.45194037-82640602.02049531
entropy T*S EENTRO = -0.04429313
eigenvalues EBANDS = -15137.55665493
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12409.37722729 eV
energy without entropy = 12409.42152042 energy(sigma->0) = 12409.39199167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.3597: real time 0.3594
SETDIJ: cpu time 0.0555: real time 0.0555
EDDAV: cpu time 23.5645: real time 23.6175
DOS: cpu time 0.0025: real time 0.0025
CHARGE: cpu time 0.3300: real time 0.3422
MIXING: cpu time 0.0476: real time 0.0476
--------------------------------------------
LOOP: cpu time 24.3604: real time 24.4253
eigenvalue-minimisations : 8688
total energy-change (2. order) : 0.7003009E-02 (-0.1456822E-02)
number of electron 1237.9999881 magnetization
augmentation part 46.0606389 magnetization
Broyden mixing:
rms(total) = 0.51466E+00 rms(broyden)= 0.51466E+00
rms(prec ) = 0.52306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0560
3.9015 3.9015 2.2902 1.5337 1.5337 1.9488 1.9488 1.2626 1.2626 1.1209
1.1209 0.8391 0.8391 0.8475 0.8475 0.4627 0.4627 0.7359 0.6801 0.6801
0.1732 0.5144 0.5144 0.2823 0.2823 0.4757 0.4757 0.5033 0.5033 0.3683
0.4216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -434489.91939239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5161.02287309
PAW double counting = 82636126.35173656-82635034.23431124
entropy T*S EENTRO = -0.04395525
eigenvalues EBANDS = -15140.96261916
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12409.38423030 eV
energy without entropy = 12409.42818555 energy(sigma->0) = 12409.39888205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.3605: real time 0.3604
SETDIJ: cpu time 0.0575: real time 0.0575
EDDAV: cpu time 22.4094: real time 22.4613
DOS: cpu time 0.0024: real time 0.0024
CHARGE: cpu time 0.3389: real time 0.3529
MIXING: cpu time 0.0674: real time 0.0673
--------------------------------------------
LOOP: cpu time 23.2366: real time 23.3022
eigenvalue-minimisations : 8192
total energy-change (2. order) : 0.8430481E-02 (-0.2475163E-02)
number of electron 1237.9999881 magnetization
augmentation part 46.0328197 magnetization
Broyden mixing:
rms(total) = 0.19328E+00 rms(broyden)= 0.19327E+00
rms(prec ) = 0.20136E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0883
4.2524 4.2524 2.4581 1.5337 1.5337 2.0716 2.0716 1.4237 1.4237 1.1657
1.1657 0.9754 0.8317 0.8317 0.8013 0.8013 0.4627 0.4627 0.6407 0.6407
0.1732 0.5147 0.5147 0.2823 0.2823 0.5129 0.5129 0.4764 0.4764 0.3683
0.4879 0.4218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -434493.49099827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5160.95556568
PAW double counting = 82662434.81157808-82661347.50268397
entropy T*S EENTRO = -0.04473176
eigenvalues EBANDS = -15132.50596766
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12409.39266078 eV
energy without entropy = 12409.43739254 energy(sigma->0) = 12409.40757137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.3472: real time 0.3470
SETDIJ: cpu time 0.0564: real time 0.0563
EDDAV: cpu time 21.3256: real time 21.3731
DOS: cpu time 0.0021: real time 0.0021
CHARGE: cpu time 0.3220: real time 0.3344
MIXING: cpu time 0.0450: real time 0.0450
--------------------------------------------
LOOP: cpu time 22.0988: real time 22.1583
eigenvalue-minimisations : 8384
total energy-change (2. order) :-0.2373084E-02 (-0.1926351E-02)
number of electron 1237.9999881 magnetization
augmentation part 45.9888659 magnetization
Broyden mixing:
rms(total) = 0.91978E-01 rms(broyden)= 0.91973E-01
rms(prec ) = 0.98810E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1034
4.2563 4.2563 2.5389 2.5389 1.5337 1.5337 1.6047 1.6047 1.5019 1.5019
1.1578 1.1578 0.8305 0.8305 0.4627 0.4627 0.7832 0.7832 0.1732 0.6463
0.6463 0.2823 0.2823 0.5144 0.5144 0.6836 0.4754 0.4754 0.5588 0.5153
0.5153 0.3683 0.4218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -434494.35227521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5160.90450345
PAW double counting = 82663928.22423041-82662844.43822737
entropy T*S EENTRO = -0.04502016
eigenvalues EBANDS = -15128.07282211
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12409.39028770 eV
energy without entropy = 12409.43530786 energy(sigma->0) = 12409.40529442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.2886: real time 0.2885
SETDIJ: cpu time 0.0537: real time 0.0537
EDDAV: cpu time 22.6913: real time 22.7373
DOS: cpu time 0.0024: real time 0.0023
CHARGE: cpu time 0.3222: real time 0.3310
MIXING: cpu time 0.0453: real time 0.0453
--------------------------------------------
LOOP: cpu time 23.4039: real time 23.4586
eigenvalue-minimisations : 9776
total energy-change (2. order) :-0.1659676E-02 (-0.3963315E-03)
number of electron 1237.9999881 magnetization
augmentation part 45.9483994 magnetization
Broyden mixing:
rms(total) = 0.10492E+00 rms(broyden)= 0.10492E+00
rms(prec ) = 0.10630E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1150
4.1744 4.1744 2.9634 1.5337 1.5337 2.1342 2.1342 1.6541 1.6541 1.6357
1.1568 1.1568 0.8347 0.8347 0.8038 0.8038 0.4627 0.4627 0.6908 0.6908
0.7242 0.1732 0.5145 0.5145 0.2823 0.2823 0.6465 0.4760 0.4760 0.5187
0.5187 0.3683 0.5028 0.4218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -434501.06928356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5160.92012169
PAW double counting = 82664063.73166040-82662980.72742619
entropy T*S EENTRO = -0.04524210
eigenvalues EBANDS = -15120.59110091
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12409.38862802 eV
energy without entropy = 12409.43387012 energy(sigma->0) = 12409.40370872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.2893: real time 0.2892
SETDIJ: cpu time 0.0540: real time 0.0540
EDDAV: cpu time 19.1264: real time 19.1780
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 0.3196: real time 0.3309
MIXING: cpu time 0.0457: real time 0.0457
--------------------------------------------
LOOP: cpu time 19.8380: real time 19.9008
eigenvalue-minimisations : 7880
total energy-change (2. order) :-0.1864538E-02 (-0.1898296E-03)
number of electron 1237.9999882 magnetization
augmentation part 45.9394804 magnetization
Broyden mixing:
rms(total) = 0.98851E-01 rms(broyden)= 0.98851E-01
rms(prec ) = 0.10015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1207
3.8433 3.7350 3.7350 2.3247 2.3247 1.5337 1.5337 1.7387 1.7387 1.4207
1.1784 1.1784 0.9613 0.9613 0.8217 0.8217 0.4627 0.4627 0.1732 0.6786
0.6786 0.7171 0.6585 0.6585 0.2823 0.2823 0.5145 0.5145 0.3683 0.4759
0.4759 0.5146 0.5146 0.5208 0.4218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -434504.51180334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5160.95127178
PAW double counting = 82659491.20733406-82658408.24569868
entropy T*S EENTRO = -0.04538232
eigenvalues EBANDS = -15117.13885670
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12409.38676348 eV
energy without entropy = 12409.43214580 energy(sigma->0) = 12409.40189092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.2617: real time 0.2616
SETDIJ: cpu time 0.0501: real time 0.0501
EDDAV: cpu time 18.4985: real time 18.5511
DOS: cpu time 0.0020: real time 0.0020
CHARGE: cpu time 0.3208: real time 0.3323
MIXING: cpu time 0.0474: real time 0.0474
--------------------------------------------
LOOP: cpu time 19.1809: real time 19.2449
eigenvalue-minimisations : 7544
total energy-change (2. order) : 0.2634197E-02 (-0.8311148E-03)
number of electron 1237.9999881 magnetization
augmentation part 45.9404329 magnetization
Broyden mixing:
rms(total) = 0.90746E-01 rms(broyden)= 0.90745E-01
rms(prec ) = 0.91372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1039
3.9908 3.5636 3.5636 2.4593 2.4593 1.5337 1.5337 1.7617 1.7617 1.1800
1.1800 1.2720 1.0092 1.0092 0.8218 0.8218 0.4627 0.4627 0.7598 0.6648
0.6648 0.1732 0.6481 0.6481 0.5144 0.5144 0.2823 0.2823 0.4765 0.4765
0.5161 0.5161 0.5173 0.3683 0.4219 0.4483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -434511.14376872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5161.06490616
PAW double counting = 82640223.53250252-82639137.54073970
entropy T*S EENTRO = -0.04519988
eigenvalues EBANDS = -15113.64820137
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12409.38939768 eV
energy without entropy = 12409.43459756 energy(sigma->0) = 12409.40446431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.2609: real time 0.2608
SETDIJ: cpu time 0.0502: real time 0.0502
EDDAV: cpu time 19.9758: real time 20.0331
DOS: cpu time 0.0023: real time 0.0023
CHARGE: cpu time 0.3220: real time 0.3310
MIXING: cpu time 0.0493: real time 0.0493
--------------------------------------------
LOOP: cpu time 20.6610: real time 20.7271
eigenvalue-minimisations : 8360
total energy-change (2. order) : 0.2760142E-03 (-0.1629587E-03)
number of electron 1237.9999881 magnetization
augmentation part 45.9614863 magnetization
Broyden mixing:
rms(total) = 0.10350E+00 rms(broyden)= 0.10350E+00
rms(prec ) = 0.10364E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1043
4.0531 3.3083 3.3083 2.6621 2.6621 1.5337 1.5337 1.8051 1.8051 1.1981
1.1981 1.2894 1.1021 1.1021 0.8226 0.8226 0.4627 0.4627 0.7269 0.7269
0.1732 0.7130 0.6729 0.6729 0.2823 0.2823 0.5146 0.5146 0.5811 0.5811
0.3683 0.4757 0.4757 0.5132 0.5132 0.5188 0.4218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -434511.92804712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5161.08959802
PAW double counting = 82640599.99824415-82639513.16874593
entropy T*S EENTRO = -0.04522906
eigenvalues EBANDS = -15113.72604505
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12409.38967370 eV
energy without entropy = 12409.43490275 energy(sigma->0) = 12409.40475005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 0.2639: real time 0.2638
SETDIJ: cpu time 0.0502: real time 0.0502
EDDAV: cpu time 18.1517: real time 18.2043
DOS: cpu time 0.0025: real time 0.0025
CHARGE: cpu time 0.3193: real time 0.3317
MIXING: cpu time 0.0504: real time 0.0504
--------------------------------------------
LOOP: cpu time 18.8385: real time 18.9034
eigenvalue-minimisations : 7344
total energy-change (2. order) :-0.6988645E-05 (-0.5031867E-04)
number of electron 1237.9999881 magnetization
augmentation part 45.9699377 magnetization
Broyden mixing:
rms(total) = 0.67944E-01 rms(broyden)= 0.67944E-01
rms(prec ) = 0.68052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1618
5.5881 3.2534 3.2534 2.7443 2.7443 1.5337 1.5337 1.9903 1.9903 1.3933
1.3933 1.1648 1.1648 0.9304 0.9304 0.8300 0.8300 0.8414 0.8414 0.4627
0.4627 0.1732 0.6836 0.6836 0.6755 0.6755 0.2823 0.2823 0.5145 0.5145
0.3683 0.4758 0.4758 0.5201 0.5201 0.4218 0.5018 0.5018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -434512.92938485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5161.10199845
PAW double counting = 82642844.72370401-82641757.39447054
entropy T*S EENTRO = -0.04525815
eigenvalues EBANDS = -15113.23682090
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12409.38966671 eV
energy without entropy = 12409.43492486 energy(sigma->0) = 12409.40475276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 0.2604: real time 0.2603
SETDIJ: cpu time 0.0500: real time 0.0500
EDDAV: cpu time 17.9043: real time 17.9640
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 0.3183: real time 0.3294
MIXING: cpu time 0.0505: real time 0.0505
--------------------------------------------
LOOP: cpu time 18.5865: real time 18.6572
eigenvalue-minimisations : 7208
total energy-change (2. order) :-0.2964586E-03 (-0.2172880E-04)
number of electron 1237.9999881 magnetization
augmentation part 45.9735955 magnetization
Broyden mixing:
rms(total) = 0.25335E-01 rms(broyden)= 0.25334E-01
rms(prec ) = 0.25915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1807
6.2786 3.3390 3.3390 1.5337 1.5337 2.5720 2.4091 2.1625 2.1625 1.4021
1.4021 1.3478 1.1764 1.1764 0.9460 0.9460 0.8262 0.8262 0.4627 0.4627
0.1732 0.7416 0.7416 0.2823 0.2823 0.6656 0.6656 0.5145 0.5145 0.6623
0.3683 0.5951 0.5951 0.4757 0.4757 0.5186 0.5186 0.5286 0.4218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -434514.20137906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5161.10099443
PAW double counting = 82644935.54565585-82643848.19417313
entropy T*S EENTRO = -0.04531797
eigenvalues EBANDS = -15111.98630856
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12409.38937025 eV
energy without entropy = 12409.43468822 energy(sigma->0) = 12409.40447624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 0.2598: real time 0.2597
SETDIJ: cpu time 0.0500: real time 0.0500
EDDAV: cpu time 16.0336: real time 16.0898
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 0.3214: real time 0.3297
MIXING: cpu time 0.0551: real time 0.0551
--------------------------------------------
LOOP: cpu time 16.7230: real time 16.7872
eigenvalue-minimisations : 6136
total energy-change (2. order) :-0.9240210E-04 (-0.8933928E-05)
number of electron 1237.9999881 magnetization
augmentation part 45.9752479 magnetization
Broyden mixing:
rms(total) = 0.91603E-02 rms(broyden)= 0.91602E-02
rms(prec ) = 0.10330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1999
6.8752 3.4624 3.4624 2.5615 2.2906 2.2906 1.5337 1.5337 1.9129 1.9129
1.3841 1.3841 1.1915 1.1915 1.0311 1.0311 0.8258 0.8258 0.4627 0.4627
0.1732 0.7418 0.7418 0.2823 0.2823 0.6567 0.6567 0.6612 0.6612 0.5145
0.5145 0.6771 0.3683 0.4758 0.4758 0.4218 0.5190 0.5190 0.5126 0.5126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -434514.49850189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5161.09972410
PAW double counting = 82646186.55347817-82645099.26606961
entropy T*S EENTRO = -0.04546291
eigenvalues EBANDS = -15111.62378869
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12409.38927785 eV
energy without entropy = 12409.43474076 energy(sigma->0) = 12409.40443215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 0.2611: real time 0.2611
SETDIJ: cpu time 0.0500: real time 0.0500
EDDAV: cpu time 15.1228: real time 15.1780
DOS: cpu time 0.0020: real time 0.0020
CHARGE: cpu time 0.3207: real time 0.3325
MIXING: cpu time 0.0543: real time 0.0543
--------------------------------------------
LOOP: cpu time 15.8115: real time 15.8784
eigenvalue-minimisations : 5616
total energy-change (2. order) :-0.3544986E-04 (-0.4269994E-05)
number of electron 1237.9999881 magnetization
augmentation part 45.9750403 magnetization
Broyden mixing:
rms(total) = 0.66377E-02 rms(broyden)= 0.66377E-02
rms(prec ) = 0.78778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2279
7.2060 3.6242 3.6242 2.6106 2.6106 2.3588 2.3588 1.5337 1.5337 1.3830
1.3830 1.3693 1.1984 1.1984 1.2335 1.2335 0.8294 0.8294 0.7985 0.7985
0.4627 0.4627 0.7397 0.7397 0.1732 0.6753 0.6753 0.2823 0.2823 0.5145
0.5145 0.6265 0.6265 0.3683 0.4758 0.4758 0.4218 0.5205 0.5205 0.5354
0.5354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -434514.92596343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5161.10143196
PAW double counting = 82645754.96567141-82644667.59226157
entropy T*S EENTRO = -0.04551631
eigenvalues EBANDS = -15111.28401834
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12409.38924240 eV
energy without entropy = 12409.43475871 energy(sigma->0) = 12409.40441450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 0.2633: real time 0.2633
SETDIJ: cpu time 0.0500: real time 0.0500
EDDAV: cpu time 14.5725: real time 14.6309
DOS: cpu time 0.0023: real time 0.0023
--------------------------------------------
LOOP: cpu time 14.8885: real time 14.9469
eigenvalue-minimisations : 5320
total energy-change (2. order) :-0.3635883E-05 (-0.3649264E-05)
number of electron 1237.9999881 magnetization
augmentation part 45.9750403 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 337934.51061296
-Hartree energ DENC = -434514.84198734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5161.09790686
PAW double counting = 82648073.32283741-82646985.87584744
entropy T*S EENTRO = -0.04563659
eigenvalues EBANDS = -15111.43793283
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12409.38923876 eV
energy without entropy = 12409.43487535 energy(sigma->0) = 12409.40445096
--------------------------------------------------------------------------------------------------------
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)
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101 -62.5255 102 -62.5678 103 -62.4766 104 -62.2585 105 -62.7731
106 -62.3523 107 -62.5678 108 -62.5628 109 -61.8597 110 -62.5673
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121 -62.7501 122 -62.8200 123 -62.5699 124 -62.5463 125 -62.5114
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131 -62.5571 132 -62.5445 133 -62.5416 134 -62.5572 135 -62.1124
136 -62.2425 137 -62.7461 138 -62.8881 139 -62.5649 140 -62.5597
141 -62.5586 142 -62.5620 143 -62.2280 144 -62.2449 145-108.0097
E-fermi : 7.0139 XC(G=0): -8.8634 alpha+bet :-12.4879
k-point 1 : 0.0000 0.0000 0.0000
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-----------------------------------------------------------------------------------------------
-.112E+01 -.323E+02 -.452E+02 -.218E-10 0.000E+00 -.291E-10 0.115E+01 0.321E+02 0.427E+02 -.282E-02 0.182E-01 0.252E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.80485 0.82021 6.14191 -0.010674 -0.004716 1.669626
2.37692 2.42398 22.16032 -7.846785 -7.581113 -0.182985
0.80485 0.82021 10.71941 -0.027413 -0.007953 0.048602
2.42324 2.43860 17.58566 0.482910 0.399929 0.935748
0.80485 0.82021 15.29691 0.017164 0.023072 -0.205887
2.42324 2.43860 13.00816 0.003309 0.017631 0.103259
0.79068 0.81511 19.87087 0.035661 0.157460 0.207917
2.42324 2.43860 8.43066 -0.027875 -0.024660 0.119489
0.80485 4.05699 6.14191 0.004266 0.019574 1.672796
2.39195 5.71316 22.13401 -8.408894 8.294554 -0.807723
0.80485 4.05699 10.71941 -0.013848 -0.002701 0.042106
2.42324 5.67538 17.58566 0.464691 -0.508362 0.924401
0.80485 4.05699 15.29691 0.030095 0.017943 -0.105818
2.42324 5.67538 13.00816 0.003253 -0.023592 0.129323
0.78795 4.05353 19.86660 1.064311 0.050892 0.162955
2.42324 5.67538 8.43066 -0.024694 0.030064 0.076596
0.80485 7.29377 6.14191 0.015275 -0.008447 1.668710
2.41714 8.91233 22.09062 0.213569 -0.059830 0.074235
0.80485 7.29377 10.71941 -0.031363 0.010053 0.044357
2.42324 8.91216 17.58566 0.085795 0.103619 0.340021
0.80485 7.29377 15.29691 0.056776 -0.074314 -0.207277
2.42324 8.91216 13.00816 -0.041436 -0.002911 0.140393
0.79504 7.31574 19.86062 -0.029128 -0.016602 0.208551
2.42324 8.91216 8.43066 0.005546 0.006760 0.032056
4.04163 0.82021 6.14191 -0.001055 -0.027582 1.678298
5.65899 1.62973 23.12892 -0.264960 3.661186 3.411867
4.04163 0.82021 10.71941 0.026593 -0.033905 -0.002111
5.66002 2.43860 17.58566 -0.345460 0.310945 0.023953
4.04163 0.82021 15.29691 0.050134 0.049644 -0.074750
5.66002 2.43860 13.00816 -0.008368 -0.002906 0.113678
4.05214 0.81222 19.89667 -0.616929 -0.529916 -0.494030
5.66002 2.43860 8.43066 0.008260 -0.031081 0.174470
4.04163 4.05699 6.14191 -0.037088 0.026930 1.611369
5.68412 5.71325 22.12259 7.951124 8.373195 0.086653
4.04163 4.05699 10.71941 0.000536 0.007755 0.174596
5.66002 5.67538 17.58566 -0.440399 -0.422832 0.839309
4.04163 4.05699 15.29691 0.045500 -0.055925 -0.227518
5.66002 5.67538 13.00816 -0.000798 -0.009920 0.058224
4.85849 3.34804 20.98602 40.715899 -33.261723 -56.942574
5.66002 5.67538 8.43066 0.017476 0.016334 0.150139
4.04163 7.29377 6.14191 -0.011754 0.027392 1.675961
5.65562 8.83767 22.06969 -0.149446 -2.213227 -0.427032
4.04163 7.29377 10.71941 0.003873 -0.017030 -0.006658
5.66002 8.91216 17.58566 -0.029410 0.059073 0.276956
4.04163 7.29377 15.29691 -0.006151 -0.005418 -0.082316
5.66002 8.91216 13.00816 0.040659 -0.047885 0.147056
4.03702 7.31674 19.85714 -0.003145 -1.158409 0.154076
5.66002 8.91216 8.43066 0.002314 0.000471 0.052889
7.27841 0.82021 6.14191 0.001493 -0.033800 1.643516
8.89235 2.45864 22.08863 0.008030 0.517727 -0.014383
7.27841 0.82021 10.71941 0.058569 -0.052911 0.093390
8.89680 2.43860 17.58566 0.018196 0.002806 0.360313
7.27841 0.82021 15.29691 -0.056904 0.029649 -0.236023
8.89680 2.43860 13.00816 0.048290 -0.032019 0.123018
7.27326 0.81635 19.90656 -0.144649 0.054796 -0.004413
8.89680 2.43860 8.43066 0.007961 -0.015112 0.093156
7.27841 4.05699 6.14191 0.030713 0.013117 1.667970
8.89213 5.67766 22.06614 0.198290 0.036696 0.120691
7.27841 4.05699 10.71941 0.047814 -0.011186 0.003357
8.89680 5.67538 17.58566 -0.018358 -0.069095 0.286262
7.27841 4.05699 15.29691 -0.040374 -0.065784 0.064068
8.89680 5.67538 13.00816 0.002875 0.030292 0.087273
7.29113 4.05859 19.85786 0.982110 0.592241 -0.583863
8.89680 5.67538 8.43066 -0.002478 -0.002530 0.077719
7.27841 7.29377 6.14191 -0.010335 0.044089 1.639699
8.90026 8.91467 22.09212 0.028330 -0.061544 -0.169377
7.27841 7.29377 10.71941 0.029607 -0.002405 0.088159
8.89680 8.91216 17.58566 -0.050651 0.083512 0.339521
7.27841 7.29377 15.29691 -0.002821 -0.016835 -0.211416
8.89680 8.91216 13.00816 0.029294 -0.042462 0.083740
7.28908 7.31379 19.85448 -0.113261 -0.122796 0.229873
8.89680 8.91216 8.43066 -0.003501 -0.002125 0.096001
0.80485 0.82021 8.43066 0.003268 0.013452 -0.898847
2.41154 2.42889 19.96983 0.174163 0.150527 -0.396189
0.80485 0.82021 13.00816 -0.021186 0.007167 -0.151584
2.42324 2.43860 15.29691 0.017518 -0.014161 0.284927
0.80485 0.82021 17.58566 0.007125 0.024796 -0.052725
2.42324 2.43860 10.71941 -0.020018 -0.020493 0.021871
0.79616 0.82806 22.26871 -0.265548 -0.261483 -0.116295
2.42324 2.43860 6.14191 -0.010140 -0.002376 -1.006143
0.80485 4.05699 8.43066 -0.003982 0.000875 -0.890589
2.40880 5.68979 19.94924 -0.260361 0.295851 -0.090564
0.80485 4.05699 13.00816 0.001586 0.010941 -0.185931
2.42324 5.67538 15.29691 0.013060 0.001069 0.226405
0.80485 4.05699 17.58566 0.046020 0.044571 -0.095988
2.42324 5.67538 10.71941 -0.016634 0.028668 0.029924
0.78934 4.06014 22.23013 -0.298235 -0.076432 -0.005400
2.42324 5.67538 6.14191 -0.005884 -0.005533 -1.033063
0.80485 7.29377 8.43066 0.011905 -0.014036 -0.882829
2.41642 8.92198 19.92434 0.080055 -0.004953 -0.054499
0.80485 7.29377 13.00816 -0.024033 0.012869 -0.146604
2.42324 8.91216 15.29691 -0.013372 0.037327 0.244822
0.80485 7.29377 17.58566 0.051267 -0.081086 -0.213076
2.42324 8.91216 10.71941 0.012865 -0.015629 0.051675
0.79962 7.31096 22.25752 -0.201768 0.234890 -0.035387
2.42324 8.91216 6.14191 -0.000626 0.000554 -1.071071
4.04163 0.82021 8.43066 -0.005978 -0.003501 -0.929820
5.66899 2.43753 19.90150 6.899075 -7.822625 -9.884632
4.04163 0.82021 13.00816 0.010998 0.032384 -0.141619
5.66002 2.43860 15.29691 -0.010330 0.003358 0.137683
4.04163 0.82021 17.58566 -0.004371 0.110853 0.095127
5.66002 2.43860 10.71941 0.001576 0.002470 0.042267
4.08632 0.82433 22.34432 -1.781829 -1.957169 -0.716825
5.66002 2.43860 6.14191 0.006141 -0.006796 -0.994408
4.04163 4.05699 8.43066 0.000236 0.007861 -1.046207
5.66788 5.69228 19.93533 -0.103046 -0.117468 -0.286157
4.04163 4.05699 13.00816 -0.004225 0.002238 -0.236004
5.66002 5.67538 15.29691 -0.006414 -0.014268 0.198569
4.04163 4.05699 17.58566 0.039101 -0.043566 -0.712697
5.66002 5.67538 10.71941 0.015803 0.021200 0.025054
4.01855 4.09318 22.16725 -46779.950531 103632.068197 210755.106741
5.66002 5.67538 6.14191 -0.000023 -0.002646 -1.005772
4.04163 7.29377 8.43066 -0.003008 0.005065 -0.885122
5.66779 8.91467 19.87763 -0.172609 -0.162527 0.096253
4.04163 7.29377 13.00816 -0.007007 -0.008900 -0.181055
5.66002 8.91216 15.29691 -0.010100 0.017725 0.234033
4.04163 7.29377 17.58566 -0.038223 -0.061586 -0.153959
5.66002 8.91216 10.71941 -0.036469 0.003600 0.025820
4.02303 7.28911 22.20111 0.003796 0.248578 0.066242
5.66002 8.91216 6.14191 0.010062 -0.001162 -1.055770
7.27841 0.82021 8.43066 -0.009812 0.028869 -0.932662
8.89174 2.43238 19.91733 0.152774 0.065803 0.111813
7.27841 0.82021 13.00816 -0.003084 0.016516 -0.131874
8.89680 2.43860 15.29691 -0.004568 -0.039721 0.210796
7.27841 0.82021 17.58566 -0.066233 0.098572 0.028115
8.89680 2.43860 10.71941 -0.004597 0.030453 0.021974
7.21733 0.83166 22.33214 2.626945 -1.620260 -1.488468
8.89680 2.43860 6.14191 -0.009199 -0.010011 -1.066569
7.27841 4.05699 8.43066 0.002295 0.003250 -0.960833
8.89781 5.68743 19.90822 0.025176 -0.078785 0.069103
7.27841 4.05699 13.00816 -0.035185 0.004736 -0.133229
8.89680 5.67538 15.29691 -0.010520 0.017757 0.208603
7.27841 4.05699 17.58566 -0.083668 0.015856 -0.186251
8.89680 5.67538 10.71941 0.007704 -0.011030 0.019283
7.30021 4.09776 22.21075 -0.258572 -0.495896 -0.207809
8.89680 5.67538 6.14191 -0.003033 0.003339 -1.054423
7.27841 7.29377 8.43066 -0.012250 -0.008467 -0.906332
8.89317 8.92099 19.91866 0.061949 0.015955 -0.057347
7.27841 7.29377 13.00816 -0.003997 0.015194 -0.142991
8.89680 8.91216 15.29691 0.006976 0.019204 0.181927
7.27841 7.29377 17.58566 -0.016348 -0.013430 -0.166805
8.89680 8.91216 10.71941 0.009875 0.008241 0.038801
7.28974 7.28017 22.23203 0.187929 0.157235 0.005963
8.89680 8.91216 6.14191 0.002397 0.002476 -1.027833
4.03122 4.06512 22.11019 46739.291226-103597.320383-210689.105742
-----------------------------------------------------------------------------------
total drift: 0.019250 -0.182015 0.095423
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 12409.3892387615 eV
energy without entropy= 12409.4348753487 energy(sigma->0) = 12409.40445096
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.3126: real time 0.3125
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 1792.4475: real time 1795.3306
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 2.113 6.001 1.988 10.102
3 2.096 6.032 1.710 9.837
4 2.093 6.023 1.665 9.781
5 2.096 6.033 1.711 9.840
6 2.096 6.032 1.716 9.844
7 2.095 6.030 1.732 9.857
8 2.096 6.033 1.724 9.853
9 2.087 5.985 1.649 9.722
10 2.117 6.014 1.940 10.071
11 2.096 6.032 1.708 9.836
12 2.094 6.025 1.663 9.782
13 2.096 6.032 1.713 9.842
14 2.096 6.032 1.715 9.844
15 2.094 6.027 1.691 9.811
16 2.096 6.033 1.726 9.854
17 2.087 5.985 1.649 9.721
18 2.094 5.993 1.687 9.774
19 2.096 6.031 1.710 9.838
20 2.094 6.027 1.712 9.833
21 2.097 6.033 1.712 9.841
22 2.096 6.032 1.718 9.846
23 2.096 6.032 1.739 9.867
24 2.095 6.033 1.727 9.855
25 2.088 5.986 1.647 9.720
26 2.178 5.961 2.064 10.203
27 2.096 6.032 1.710 9.837
28 2.095 6.026 1.691 9.812
29 2.097 6.033 1.708 9.837
30 2.096 6.033 1.712 9.840
31 2.091 6.011 1.756 9.858
32 2.096 6.033 1.723 9.852
33 2.088 5.986 1.643 9.717
34 2.120 6.006 2.013 10.140
35 2.096 6.032 1.712 9.839
36 2.094 6.026 1.673 9.792
37 2.099 6.037 1.706 9.842
38 2.096 6.032 1.715 9.843
39 2.330 6.400 3.399 12.129
40 2.096 6.033 1.724 9.852
41 2.088 5.986 1.648 9.721
42 2.104 6.008 1.786 9.897
43 2.096 6.032 1.708 9.836
44 2.096 6.032 1.709 9.837
45 2.096 6.033 1.713 9.842
46 2.096 6.032 1.718 9.846
47 2.095 6.030 1.692 9.818
48 2.096 6.033 1.726 9.854
49 2.088 5.986 1.646 9.719
50 2.094 5.993 1.673 9.759
51 2.096 6.031 1.712 9.839
52 2.094 6.027 1.711 9.833
53 2.097 6.033 1.709 9.839
54 2.096 6.032 1.717 9.845
55 2.089 6.014 1.741 9.844
56 2.096 6.033 1.726 9.855
57 2.088 5.986 1.646 9.720
58 2.098 6.005 1.693 9.796
59 2.096 6.032 1.711 9.838
60 2.095 6.028 1.713 9.836
61 2.097 6.033 1.709 9.839
62 2.096 6.032 1.717 9.845
63 2.097 6.027 1.779 9.904
64 2.095 6.033 1.727 9.855
65 2.087 5.985 1.648 9.721
66 2.092 5.993 1.676 9.761
67 2.096 6.031 1.711 9.838
68 2.094 6.028 1.717 9.840
69 2.096 6.033 1.712 9.841
70 2.096 6.032 1.715 9.843
71 2.097 6.033 1.744 9.874
72 2.096 6.032 1.728 9.856
73 1.002 2.022 0.007 3.031
74 1.008 1.985 0.006 2.999
75 1.001 2.029 0.007 3.037
76 1.001 2.030 0.007 3.038
77 1.001 2.030 0.007 3.038
78 1.001 2.031 0.007 3.039
79 1.010 1.971 0.005 2.985
80 1.008 1.987 0.006 3.000
81 1.002 2.022 0.007 3.031
82 1.011 1.984 0.006 3.001
83 1.001 2.030 0.007 3.038
84 1.001 2.030 0.007 3.038
85 1.001 2.030 0.007 3.038
86 1.001 2.031 0.007 3.039
87 1.010 1.970 0.006 2.986
88 1.008 1.986 0.006 3.000
89 1.002 2.022 0.007 3.031
90 1.004 2.031 0.008 3.043
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 1.010 1.973 0.005 2.988
96 1.008 1.987 0.006 3.000
97 1.003 2.021 0.007 3.031
98 1.048 2.153 0.023 3.225
99 1.001 2.030 0.007 3.038
100 1.001 2.029 0.007 3.038
101 1.001 2.026 0.007 3.034
102 1.001 2.031 0.007 3.039
103 1.022 2.004 0.008 3.034
104 1.008 1.987 0.006 3.001
105 1.003 2.022 0.007 3.032
106 1.008 1.991 0.006 3.005
107 1.002 2.028 0.007 3.037
108 1.001 2.030 0.007 3.038
109 1.009 1.993 0.005 3.007
110 1.001 2.031 0.007 3.039
111 0.203 7.297 0.563 8.063
112 1.008 1.987 0.006 3.001
113 1.002 2.021 0.007 3.031
114 1.004 2.033 0.008 3.045
115 1.001 2.030 0.007 3.038
116 1.001 2.031 0.007 3.039
117 1.001 2.031 0.007 3.039
118 1.001 2.031 0.007 3.039
119 1.011 1.977 0.006 2.994
120 1.008 1.987 0.006 3.000
121 1.002 2.022 0.007 3.032
122 1.004 2.029 0.008 3.041
123 1.001 2.029 0.007 3.037
124 1.001 2.031 0.007 3.039
125 1.001 2.028 0.007 3.035
126 1.001 2.031 0.007 3.039
127 1.018 2.022 0.007 3.048
128 1.008 1.987 0.006 3.000
129 1.003 2.021 0.007 3.031
130 1.004 2.033 0.008 3.044
131 1.001 2.031 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 1.016 1.939 0.005 2.960
136 1.008 1.986 0.006 3.000
137 1.002 2.022 0.007 3.032
138 1.005 2.030 0.009 3.044
139 1.001 2.029 0.007 3.037
140 1.001 2.031 0.007 3.039
141 1.001 2.031 0.007 3.040
142 1.001 2.030 0.007 3.038
143 1.011 1.978 0.005 2.994
144 1.008 1.986 0.006 3.000
145 1.018 4.450 10.568 16.036
--------------------------------------------------
tot 223.75 588.83 137.26 949.84
total amount of memory used by VASP MPI-rank0 751167. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 39803. 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): 1928.121
User time (sec): 1550.578
System time (sec): 377.543
Elapsed time (sec): 1941.108
Maximum memory used (kb): 1234552.
Average memory used (kb): 0.
Minor page faults: 624353
Major page faults: 0
Voluntary context switches: 39004