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 2021.09.27 22:04:31
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 Mo_sv 02Feb2006
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE Mo_sv 02Feb2006
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 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] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry
Optimized for a Real-space Cutoff 1.72 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 7.861 3.559 0.65E-04 0.14E-03 0.33E-07
0 8 7.861 20.730 0.74E-04 0.15E-03 0.30E-07
1 8 7.861 3.279 0.66E-04 0.55E-04 0.41E-07
1 8 7.861 4.693 0.27E-03 0.19E-03 0.35E-06
2 7 7.861 67.616 0.24E-03 0.54E-03 0.98E-07
2 7 7.861 62.420 0.24E-03 0.53E-03 0.10E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry
Optimized for a Real-space Cutoff 1.57 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 6 7.861 5.880 0.76E-04 0.23E-03 0.84E-07
2 6 7.861 7.804 0.81E-04 0.48E-03 0.11E-06
0 7 7.861 20.557 0.54E-04 0.19E-03 0.35E-07
0 7 7.861 9.400 0.71E-04 0.24E-03 0.45E-07
1 7 7.861 94.178 0.32E-03 0.49E-03 0.11E-06
1 7 7.861 56.401 0.31E-03 0.47E-03 0.11E-06
PAW_PBE Mo_sv 02Feb2006 :
energy of atom 1 EATOM=-1862.2866
kinetic energy error for atom= 0.1354 (will be added to EATOM!!)
PAW_PBE Sn_d 06Sep2000 :
energy of atom 2 EATOM=-1893.1092
kinetic energy error for atom= 0.0452 (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 0.201- 104 2.71 32 2.71 80 2.71 8 2.71
2 0.278 0.265 0.803- 55 2.56 38 2.64 19 2.83 43 2.83 14 2.89 7 2.96
3 0.083 0.084 0.527- 102 2.71 30 2.71 78 2.71 6 2.71 100 2.71 28 2.71 76 2.71 4 2.71
4 0.250 0.250 0.473- 17 2.71 53 2.71 41 2.71 5 2.71 51 2.71 15 2.71 39 2.71 3 2.71
5 0.083 0.084 0.418- 100 2.71 28 2.71 76 2.71 4 2.71 108 2.71 36 2.71 84 2.71 12 2.71
6 0.250 0.250 0.581- 15 2.71 51 2.71 39 2.71 3 2.71 23 2.71 59 2.71 11 2.71 47 2.71
7 0.083 0.084 0.748- 26 2.42 82 2.76 106 2.76 10 2.76 34 2.77 74 2.78 2 2.96 98 2.96
43 3.10 31 3.10
8 0.250 0.250 0.255- 21 2.71 57 2.71 45 2.71 9 2.71 49 2.71 13 2.71 37 2.71 1 2.71
9 0.083 0.084 0.310- 108 2.71 36 2.71 84 2.71 12 2.71 104 2.71 32 2.71 80 2.71 8 2.71
10 0.250 0.250 0.690- 23 2.71 59 2.71 47 2.71 11 2.71 7 2.76 55 2.79 19 2.80 43 2.90
11 0.083 0.084 0.636- 106 2.71 34 2.71 82 2.71 10 2.71 102 2.71 30 2.71 78 2.71 6 2.71
12 0.250 0.250 0.364- 21 2.71 57 2.71 45 2.71 9 2.71 53 2.71 17 2.71 41 2.71 5 2.71
13 0.083 0.417 0.201- 92 2.71 20 2.71 80 2.71 8 2.71
14 0.242 0.570 0.798- 19 2.53 31 2.58 55 2.70 2 2.89 109 3.02 86 3.03 22 3.12
15 0.083 0.417 0.527- 90 2.71 18 2.71 78 2.71 6 2.71 88 2.71 16 2.71 76 2.71 4 2.71
16 0.250 0.584 0.473- 17 2.71 53 2.71 29 2.71 65 2.71 15 2.71 51 2.71 63 2.71 27 2.71
17 0.083 0.417 0.418- 88 2.71 16 2.71 76 2.71 4 2.71 96 2.71 24 2.71 84 2.71 12 2.71
18 0.250 0.584 0.581- 15 2.71 51 2.71 27 2.71 63 2.71 59 2.71 23 2.71 35 2.71 71 2.71
19 0.080 0.419 0.748- 14 2.53 74 2.62 94 2.75 82 2.77 22 2.78 86 2.79 10 2.80 2 2.83
20 0.250 0.584 0.255- 21 2.71 57 2.71 33 2.71 69 2.71 13 2.71 49 2.71 61 2.71 25 2.71
21 0.083 0.417 0.310- 96 2.71 24 2.71 84 2.71 12 2.71 92 2.71 20 2.71 80 2.71 8 2.71
22 0.250 0.584 0.690- 31 2.64 23 2.71 59 2.71 35 2.71 71 2.71 19 2.78 55 2.79 14 3.12
23 0.083 0.417 0.636- 94 2.71 22 2.71 82 2.71 10 2.71 90 2.71 18 2.71 78 2.71 6 2.71
24 0.250 0.584 0.364- 21 2.71 57 2.71 33 2.71 69 2.71 17 2.71 53 2.71 65 2.71 29 2.71
25 0.083 0.750 0.201- 104 2.71 92 2.71 32 2.71 20 2.71
26 0.242 0.924 0.788- 31 2.32 43 2.32 7 2.42 34 2.82
27 0.083 0.750 0.527- 102 2.71 90 2.71 30 2.71 18 2.71 100 2.71 88 2.71 28 2.71 16 2.71
28 0.250 0.917 0.473- 5 2.71 41 2.71 29 2.71 65 2.71 3 2.71 39 2.71 63 2.71 27 2.71
29 0.083 0.750 0.418- 100 2.71 88 2.71 28 2.71 16 2.71 108 2.71 96 2.71 36 2.71 24 2.71
30 0.250 0.917 0.581- 3 2.71 39 2.71 27 2.71 63 2.71 47 2.71 11 2.71 35 2.71 71 2.71
31 0.112 0.756 0.747- 26 2.32 34 2.58 14 2.58 22 2.64 86 2.77 98 2.83 106 2.90 94 2.95
7 3.10
32 0.250 0.917 0.255- 9 2.71 45 2.71 33 2.71 69 2.71 1 2.71 37 2.71 61 2.71 25 2.71
33 0.083 0.750 0.310- 108 2.71 96 2.71 36 2.71 24 2.71 104 2.71 92 2.71 32 2.71 20 2.71
34 0.250 0.917 0.690- 43 2.58 31 2.58 11 2.71 47 2.71 35 2.71 71 2.71 7 2.77 26 2.82
35 0.083 0.750 0.636- 106 2.71 94 2.71 34 2.71 22 2.71 102 2.71 90 2.71 30 2.71 18 2.71
36 0.250 0.917 0.364- 9 2.71 45 2.71 33 2.71 69 2.71 5 2.71 41 2.71 65 2.71 29 2.71
37 0.416 0.084 0.201- 68 2.71 32 2.71 44 2.71 8 2.71
38 0.559 0.245 0.803- 55 2.62 2 2.64 43 2.77 79 2.80 91 2.80 50 2.88 62 3.03
39 0.416 0.084 0.527- 66 2.71 30 2.71 42 2.71 6 2.71 64 2.71 28 2.71 40 2.71 4 2.71
40 0.583 0.250 0.473- 53 2.71 41 2.71 89 2.71 77 2.71 51 2.71 39 2.71 87 2.71 75 2.71
41 0.416 0.084 0.418- 64 2.71 28 2.71 40 2.71 4 2.71 72 2.71 36 2.71 48 2.71 12 2.71
42 0.583 0.250 0.581- 51 2.71 39 2.71 87 2.71 75 2.71 59 2.71 47 2.71 95 2.71 83 2.71
43 0.411 0.054 0.747- 26 2.32 34 2.58 62 2.58 70 2.64 38 2.77 2 2.83 10 2.90 46 2.95
7 3.10
44 0.583 0.250 0.255- 57 2.71 45 2.71 93 2.71 81 2.71 49 2.71 37 2.71 85 2.71 73 2.71
45 0.416 0.084 0.310- 72 2.71 36 2.71 48 2.71 12 2.71 68 2.71 32 2.71 44 2.71 8 2.71
46 0.583 0.250 0.690- 55 2.70 59 2.71 47 2.71 95 2.71 83 2.71 79 2.75 91 2.87 43 2.95
47 0.416 0.084 0.636- 70 2.71 34 2.71 46 2.71 10 2.71 66 2.71 30 2.71 42 2.71 6 2.71
48 0.583 0.250 0.364- 57 2.71 45 2.71 93 2.71 81 2.71 53 2.71 41 2.71 89 2.71 77 2.71
49 0.416 0.417 0.201- 56 2.71 20 2.71 44 2.71 8 2.71
50 0.622 0.545 0.800- 91 2.14 109 2.46 55 2.70 103 2.70 38 2.88 86 2.88
51 0.416 0.417 0.527- 54 2.71 18 2.71 42 2.71 6 2.71 52 2.71 16 2.71 40 2.71 4 2.71
52 0.583 0.584 0.473- 53 2.71 89 2.71 65 2.71 101 2.71 51 2.71 87 2.71 63 2.71 99 2.71
53 0.416 0.417 0.418- 52 2.71 16 2.71 40 2.71 4 2.71 60 2.71 24 2.71 48 2.71 12 2.71
54 0.583 0.584 0.581- 51 2.71 87 2.71 63 2.71 99 2.71 59 2.71 95 2.71 71 2.71 107 2.71
55 0.425 0.417 0.746- 2 2.56 38 2.62 46 2.70 50 2.70 58 2.70 14 2.70 10 2.79 22 2.79
91 3.03
56 0.583 0.584 0.255- 57 2.71 93 2.71 69 2.71 105 2.71 49 2.71 85 2.71 61 2.71 97 2.71
57 0.416 0.417 0.310- 60 2.71 24 2.71 48 2.71 12 2.71 56 2.71 20 2.71 44 2.71 8 2.71
58 0.583 0.584 0.690- 103 2.70 55 2.70 59 2.71 95 2.71 71 2.71 107 2.71 91 2.84
59 0.416 0.417 0.636- 58 2.71 22 2.71 46 2.71 10 2.71 54 2.71 18 2.71 42 2.71 6 2.71
60 0.583 0.584 0.364- 57 2.71 93 2.71 69 2.71 105 2.71 53 2.71 89 2.71 65 2.71 101 2.71
61 0.416 0.750 0.201- 68 2.71 56 2.71 32 2.71 20 2.71
62 0.597 0.925 0.798- 79 2.52 43 2.58 103 2.70 98 2.89 38 3.03 109 3.03 70 3.11
63 0.416 0.750 0.527- 66 2.71 54 2.71 30 2.71 18 2.71 64 2.71 52 2.71 28 2.71 16 2.71
64 0.583 0.917 0.473- 41 2.71 77 2.71 65 2.71 101 2.71 39 2.71 75 2.71 63 2.71 99 2.71
65 0.416 0.750 0.418- 64 2.71 52 2.71 28 2.71 16 2.71 72 2.71 60 2.71 36 2.71 24 2.71
66 0.583 0.917 0.581- 39 2.71 75 2.71 63 2.71 99 2.71 47 2.71 83 2.71 71 2.71 107 2.71
67 0.497 0.668 0.896- 109 1.14
68 0.583 0.917 0.255- 45 2.71 81 2.71 69 2.71 105 2.71 37 2.71 73 2.71 61 2.71 97 2.71
69 0.416 0.750 0.310- 72 2.71 60 2.71 36 2.71 24 2.71 68 2.71 56 2.71 32 2.71 20 2.71
70 0.583 0.917 0.690- 43 2.64 47 2.71 83 2.71 71 2.71 107 2.71 79 2.78 103 2.79 62 3.11
71 0.416 0.750 0.636- 70 2.71 58 2.71 34 2.71 22 2.71 66 2.71 54 2.71 30 2.71 18 2.71
72 0.583 0.917 0.364- 45 2.71 81 2.71 69 2.71 105 2.71 41 2.71 77 2.71 65 2.71 101 2.71
73 0.750 0.084 0.201- 68 2.71 104 2.71 80 2.71 44 2.71
74 0.904 0.263 0.797- 91 2.44 79 2.62 19 2.62 7 2.78 82 3.09
75 0.750 0.084 0.527- 66 2.71 102 2.71 78 2.71 42 2.71 100 2.71 64 2.71 76 2.71 40 2.71
76 0.916 0.250 0.473- 17 2.71 5 2.71 89 2.71 77 2.71 15 2.71 3 2.71 87 2.71 75 2.71
77 0.750 0.084 0.418- 64 2.71 100 2.71 76 2.71 40 2.71 72 2.71 108 2.71 48 2.71 84 2.71
78 0.916 0.250 0.581- 15 2.71 3 2.71 87 2.71 75 2.71 23 2.71 11 2.71 95 2.71 83 2.71
79 0.748 0.086 0.748- 62 2.52 74 2.62 46 2.75 82 2.77 70 2.78 38 2.80 106 2.80 98 2.83
80 0.916 0.250 0.255- 21 2.71 9 2.71 93 2.71 81 2.71 13 2.71 1 2.71 85 2.71 73 2.71
81 0.750 0.084 0.310- 72 2.71 108 2.71 84 2.71 48 2.71 104 2.71 68 2.71 80 2.71 44 2.71
82 0.916 0.250 0.690- 23 2.71 11 2.71 95 2.71 83 2.71 7 2.76 79 2.77 19 2.77 91 2.90
74 3.09
83 0.750 0.084 0.636- 70 2.71 106 2.71 82 2.71 46 2.71 102 2.71 66 2.71 78 2.71 42 2.71
84 0.916 0.250 0.364- 21 2.71 9 2.71 93 2.71 81 2.71 17 2.71 5 2.71 89 2.71 77 2.71
85 0.750 0.417 0.201- 56 2.71 92 2.71 80 2.71 44 2.71
86 0.922 0.608 0.803- 103 2.61 98 2.64 31 2.77 19 2.79 91 2.80 50 2.88 14 3.03
87 0.750 0.417 0.527- 54 2.71 90 2.71 78 2.71 42 2.71 88 2.71 52 2.71 76 2.71 40 2.71
88 0.916 0.584 0.473- 17 2.71 89 2.71 29 2.71 101 2.71 15 2.71 87 2.71 27 2.71 99 2.71
89 0.750 0.417 0.418- 52 2.71 88 2.71 76 2.71 40 2.71 60 2.71 96 2.71 48 2.71 84 2.71
90 0.916 0.584 0.581- 15 2.71 87 2.71 27 2.71 99 2.71 23 2.71 95 2.71 35 2.71 107 2.71
91 0.747 0.420 0.753- 50 2.14 74 2.44 86 2.80 38 2.80 58 2.84 94 2.87 46 2.87 82 2.90
103 3.03 55 3.03
92 0.916 0.584 0.255- 21 2.71 93 2.71 33 2.71 105 2.71 13 2.71 85 2.71 25 2.71 97 2.71
93 0.750 0.417 0.310- 60 2.71 96 2.71 84 2.71 48 2.71 92 2.71 56 2.71 80 2.71 44 2.71
94 0.916 0.584 0.690- 103 2.70 23 2.71 95 2.71 35 2.71 107 2.71 19 2.75 91 2.87 31 2.95
95 0.750 0.417 0.636- 58 2.71 94 2.71 82 2.71 46 2.71 90 2.71 54 2.71 78 2.71 42 2.71
96 0.916 0.584 0.364- 21 2.71 93 2.71 33 2.71 105 2.71 17 2.71 89 2.71 29 2.71 101 2.71
97 0.750 0.750 0.201- 68 2.71 104 2.71 92 2.71 56 2.71
98 0.902 0.888 0.803- 103 2.56 86 2.64 79 2.83 31 2.83 62 2.89 7 2.96
99 0.750 0.750 0.527- 66 2.71 102 2.71 90 2.71 54 2.71 100 2.71 64 2.71 88 2.71 52 2.71
100 0.916 0.917 0.473- 5 2.71 77 2.71 29 2.71 101 2.71 3 2.71 75 2.71 27 2.71 99 2.71
101 0.750 0.750 0.418- 64 2.71 100 2.71 88 2.71 52 2.71 72 2.71 108 2.71 60 2.71 96 2.71
102 0.916 0.917 0.581- 3 2.71 75 2.71 27 2.71 99 2.71 11 2.71 83 2.71 35 2.71 107 2.71
103 0.750 0.742 0.746- 98 2.56 86 2.61 94 2.70 58 2.70 62 2.70 50 2.70 106 2.79 70 2.79
91 3.03
104 0.916 0.917 0.255- 9 2.71 81 2.71 33 2.71 105 2.71 1 2.71 73 2.71 25 2.71 97 2.71
105 0.750 0.750 0.310- 72 2.71 108 2.71 96 2.71 60 2.71 104 2.71 68 2.71 92 2.71 56 2.71
106 0.916 0.917 0.690- 11 2.71 83 2.71 35 2.71 107 2.71 7 2.76 103 2.79 79 2.80 31 2.90
107 0.750 0.750 0.636- 70 2.71 106 2.71 94 2.71 58 2.71 102 2.71 66 2.71 90 2.71 54 2.71
108 0.916 0.917 0.364- 9 2.71 81 2.71 33 2.71 105 2.71 5 2.71 77 2.71 29 2.71 101 2.71
109 0.483 0.683 0.857- 67 1.14 50 2.46 14 3.02 62 3.03
-----------------------------------------------------------------------------
| |
| 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 = 9.3966600000
C/A-ratio = 3.0642057923
Lattice vectors:
A1 = ( 9.3966600000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.3966600000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 28.7933000000)
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 : 2542.3683
direct lattice vectors reciprocal lattice vectors
9.396660000 0.000000000 0.000000000 0.106420792 0.000000000 0.000000000
0.000000000 9.396660000 0.000000000 0.000000000 0.106420792 0.000000000
0.000000000 0.000000000 28.793300000 0.000000000 0.000000000 0.034730302
length of vectors
9.396660000 9.396660000 28.793300000 0.106420792 0.106420792 0.034730302
position of ions in fractional coordinates (direct lattice)
0.083046250 0.083616580 0.200716290
0.278455160 0.264914510 0.802680200
0.083046250 0.083616580 0.527068540
0.249712920 0.250283250 0.472677120
0.083046250 0.083616580 0.418285710
0.249712920 0.250283250 0.581459950
0.082786710 0.083848930 0.747693830
0.249712920 0.250283250 0.255110830
0.083046250 0.083616580 0.309502880
0.249712920 0.250283250 0.690242780
0.083046250 0.083616580 0.635851370
0.249712920 0.250283250 0.363894290
0.083046250 0.416949920 0.200716290
0.241558170 0.569991650 0.798354820
0.083046250 0.416949920 0.527068540
0.249712920 0.583616580 0.472677120
0.083046250 0.416949920 0.418285710
0.249712920 0.583616580 0.581459950
0.080218250 0.418813320 0.748498080
0.249712920 0.583616580 0.255110830
0.083046250 0.416949920 0.309502880
0.249712920 0.583616580 0.690242780
0.083046250 0.416949920 0.635851370
0.249712920 0.583616580 0.363894290
0.083046250 0.750283250 0.200716290
0.242468570 0.924136040 0.788010070
0.083046250 0.750283250 0.527068540
0.249712920 0.916949920 0.472677120
0.083046250 0.750283250 0.418285710
0.249712920 0.916949920 0.581459950
0.112399370 0.755539470 0.747321050
0.249712920 0.916949920 0.255110830
0.083046250 0.750283250 0.309502880
0.249712920 0.916949920 0.690242780
0.083046250 0.750283250 0.635851370
0.249712920 0.916949920 0.363894290
0.416379590 0.083616580 0.200716290
0.558738210 0.244727920 0.802774380
0.416379590 0.083616580 0.527068540
0.583046250 0.250283250 0.472677120
0.416379590 0.083616580 0.418285710
0.583046250 0.250283250 0.581459950
0.410986410 0.054254600 0.747259930
0.583046250 0.250283250 0.255110830
0.416379590 0.083616580 0.309502880
0.583046250 0.250283250 0.690242780
0.416379590 0.083616580 0.635851370
0.583046250 0.250283250 0.363894290
0.416379590 0.416949920 0.200716290
0.621556320 0.544850430 0.800228640
0.416379590 0.416949920 0.527068540
0.583046250 0.583616580 0.472677120
0.416379590 0.416949920 0.418285710
0.583046250 0.583616580 0.581459950
0.424767140 0.416778420 0.746339660
0.583046250 0.583616580 0.255110830
0.416379590 0.416949920 0.309502880
0.583046250 0.583616580 0.690242780
0.416379590 0.416949920 0.635851370
0.583046250 0.583616580 0.363894290
0.416379590 0.750283250 0.200716290
0.596722170 0.925232530 0.798228690
0.416379590 0.750283250 0.527068540
0.583046250 0.916949920 0.472677120
0.416379590 0.750283250 0.418285710
0.583046250 0.916949920 0.581459950
0.496961850 0.668095340 0.895928120
0.583046250 0.916949920 0.255110830
0.416379590 0.750283250 0.309502880
0.583046250 0.916949920 0.690242780
0.416379590 0.750283250 0.635851370
0.583046250 0.916949920 0.363894290
0.749712920 0.083616580 0.200716290
0.903586450 0.263076780 0.797415230
0.749712920 0.083616580 0.527068540
0.916379590 0.250283250 0.472677120
0.749712920 0.083616580 0.418285710
0.916379590 0.250283250 0.581459950
0.747906580 0.086471380 0.748491140
0.916379590 0.250283250 0.255110830
0.749712920 0.083616580 0.309502880
0.916379590 0.250283250 0.690242780
0.749712920 0.083616580 0.635851370
0.916379590 0.250283250 0.363894290
0.749712920 0.416949920 0.200716290
0.921856450 0.607713760 0.802745080
0.749712920 0.416949920 0.527068540
0.916379590 0.583616580 0.472677120
0.749712920 0.416949920 0.418285710
0.916379590 0.583616580 0.581459950
0.746652200 0.420177290 0.753490850
0.916379590 0.583616580 0.255110830
0.749712920 0.416949920 0.309502880
0.916379590 0.583616580 0.690242780
0.749712920 0.416949920 0.635851370
0.916379590 0.583616580 0.363894290
0.749712920 0.750283250 0.200716290
0.901523770 0.888223490 0.802711730
0.749712920 0.750283250 0.527068540
0.916379590 0.916949920 0.472677120
0.749712920 0.750283250 0.418285710
0.916379590 0.916949920 0.581459950
0.749900130 0.741794350 0.746328560
0.916379590 0.916949920 0.255110830
0.749712920 0.750283250 0.309502880
0.916379590 0.916949920 0.690242780
0.749712920 0.750283250 0.635851370
0.916379590 0.916949920 0.363894290
0.482575870 0.683225030 0.857060670
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
----------------------------------------------------------------------------------------
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 0.000001 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
0.053210 0.000000 0.000000 1.000000
0.000000 0.053210 0.000000 1.000000
0.053210 0.053210 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 916
number of dos NEDOS = 301 number of ions NIONS = 109
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 145152
max r-space proj IRMAX = 1268 max aug-charges IRDMAX= 2749
dimension x,y,z NGX = 36 NGY = 36 NGZ = 112
dimension x,y,z NGXF= 72 NGYF= 72 NGZF= 224
support grid NGXF= 72 NGYF= 72 NGZF= 224
ions per type = 108 1
NGX,Y,Z is equivalent to a cutoff of 6.37, 6.37, 6.47 a.u.
NGXF,Y,Z is equivalent to a cutoff of 12.74, 12.74, 12.93 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 = 242.7 eV 17.84 Ry 4.22 a.u. 11.94 11.94 36.57*2*pi/ulx,y,z
ENINI = 242.7 initial cutoff
ENAUG = 446.0 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
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= -0.202E-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 = 95.94118.71
Ionic Valenz
ZVAL = 14.00 14.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.41
virtual crystal weights
VCA = 1.00 1.00
NELECT = 1526.0000 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 = 0.27E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 23.32 157.40
Fermi-wavevector in a.u.,A,eV,Ry = 1.380957 2.609631 25.946888 1.907043
Thomas-Fermi vector in A = 2.505786
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 153
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 : 242.68
volume of cell : 2542.37
direct lattice vectors reciprocal lattice vectors
9.396660000 0.000000000 0.000000000 0.106420792 0.000000000 0.000000000
0.000000000 9.396660000 0.000000000 0.000000000 0.106420792 0.000000000
0.000000000 0.000000000 28.793300000 0.000000000 0.000000000 0.034730302
length of vectors
9.396660000 9.396660000 28.793300000 0.106420792 0.106420792 0.034730302
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05321040 0.00000000 0.00000000 0.250
0.00000000 0.05321040 0.00000000 0.250
0.05321040 0.05321040 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)
0.08304625 0.08361658 0.20071629
0.27845516 0.26491451 0.80268020
0.08304625 0.08361658 0.52706854
0.24971292 0.25028325 0.47267712
0.08304625 0.08361658 0.41828571
0.24971292 0.25028325 0.58145995
0.08278671 0.08384893 0.74769383
0.24971292 0.25028325 0.25511083
0.08304625 0.08361658 0.30950288
0.24971292 0.25028325 0.69024278
0.08304625 0.08361658 0.63585137
0.24971292 0.25028325 0.36389429
0.08304625 0.41694992 0.20071629
0.24155817 0.56999165 0.79835482
0.08304625 0.41694992 0.52706854
0.24971292 0.58361658 0.47267712
0.08304625 0.41694992 0.41828571
0.24971292 0.58361658 0.58145995
0.08021825 0.41881332 0.74849808
0.24971292 0.58361658 0.25511083
0.08304625 0.41694992 0.30950288
0.24971292 0.58361658 0.69024278
0.08304625 0.41694992 0.63585137
0.24971292 0.58361658 0.36389429
0.08304625 0.75028325 0.20071629
0.24246857 0.92413604 0.78801007
0.08304625 0.75028325 0.52706854
0.24971292 0.91694992 0.47267712
0.08304625 0.75028325 0.41828571
0.24971292 0.91694992 0.58145995
0.11239937 0.75553947 0.74732105
0.24971292 0.91694992 0.25511083
0.08304625 0.75028325 0.30950288
0.24971292 0.91694992 0.69024278
0.08304625 0.75028325 0.63585137
0.24971292 0.91694992 0.36389429
0.41637959 0.08361658 0.20071629
0.55873821 0.24472792 0.80277438
0.41637959 0.08361658 0.52706854
0.58304625 0.25028325 0.47267712
0.41637959 0.08361658 0.41828571
0.58304625 0.25028325 0.58145995
0.41098641 0.05425460 0.74725993
0.58304625 0.25028325 0.25511083
0.41637959 0.08361658 0.30950288
0.58304625 0.25028325 0.69024278
0.41637959 0.08361658 0.63585137
0.58304625 0.25028325 0.36389429
0.41637959 0.41694992 0.20071629
0.62155632 0.54485043 0.80022864
0.41637959 0.41694992 0.52706854
0.58304625 0.58361658 0.47267712
0.41637959 0.41694992 0.41828571
0.58304625 0.58361658 0.58145995
0.42476714 0.41677842 0.74633966
0.58304625 0.58361658 0.25511083
0.41637959 0.41694992 0.30950288
0.58304625 0.58361658 0.69024278
0.41637959 0.41694992 0.63585137
0.58304625 0.58361658 0.36389429
0.41637959 0.75028325 0.20071629
0.59672217 0.92523253 0.79822869
0.41637959 0.75028325 0.52706854
0.58304625 0.91694992 0.47267712
0.41637959 0.75028325 0.41828571
0.58304625 0.91694992 0.58145995
0.49696185 0.66809534 0.89592812
0.58304625 0.91694992 0.25511083
0.41637959 0.75028325 0.30950288
0.58304625 0.91694992 0.69024278
0.41637959 0.75028325 0.63585137
0.58304625 0.91694992 0.36389429
0.74971292 0.08361658 0.20071629
0.90358645 0.26307678 0.79741523
0.74971292 0.08361658 0.52706854
0.91637959 0.25028325 0.47267712
0.74971292 0.08361658 0.41828571
0.91637959 0.25028325 0.58145995
0.74790658 0.08647138 0.74849114
0.91637959 0.25028325 0.25511083
0.74971292 0.08361658 0.30950288
0.91637959 0.25028325 0.69024278
0.74971292 0.08361658 0.63585137
0.91637959 0.25028325 0.36389429
0.74971292 0.41694992 0.20071629
0.92185645 0.60771376 0.80274508
0.74971292 0.41694992 0.52706854
0.91637959 0.58361658 0.47267712
0.74971292 0.41694992 0.41828571
0.91637959 0.58361658 0.58145995
0.74665220 0.42017729 0.75349085
0.91637959 0.58361658 0.25511083
0.74971292 0.41694992 0.30950288
0.91637959 0.58361658 0.69024278
0.74971292 0.41694992 0.63585137
0.91637959 0.58361658 0.36389429
0.74971292 0.75028325 0.20071629
0.90152377 0.88822349 0.80271173
0.74971292 0.75028325 0.52706854
0.91637959 0.91694992 0.47267712
0.74971292 0.75028325 0.41828571
0.91637959 0.91694992 0.58145995
0.74990013 0.74179435 0.74632856
0.91637959 0.91694992 0.25511083
0.74971292 0.75028325 0.30950288
0.91637959 0.91694992 0.69024278
0.74971292 0.75028325 0.63585137
0.91637959 0.91694992 0.36389429
0.48257587 0.68322503 0.85706067
position of ions in cartesian coordinates (Angst):
0.78035738 0.78571657 5.77928435
2.61654846 2.48931158 23.11181180
0.78035738 0.78571657 15.17604259
2.34646741 2.35182660 13.60993412
0.78035738 0.78571657 12.04382593
2.34646741 2.35182660 16.74215078
0.77791857 0.78789989 21.52857276
2.34646741 2.35182660 7.34548266
0.78035738 0.78571657 8.91160927
2.34646741 2.35182660 19.87436744
0.78035738 0.78571657 18.30825925
2.34646741 2.35182660 10.47771746
0.78035738 3.91793664 5.77928435
2.26983999 5.35601774 22.98726984
0.78035738 3.91793664 15.17604259
2.34646741 5.48404657 13.60993412
0.78035738 3.91793664 12.04382593
2.34646741 5.48404657 16.74215078
0.75378362 3.93544637 21.55172977
2.34646741 5.48404657 7.34548266
0.78035738 3.91793664 8.91160927
2.34646741 5.48404657 19.87436744
0.78035738 3.91793664 18.30825925
2.34646741 5.48404657 10.47771746
0.78035738 7.05015660 5.77928435
2.27839471 8.68379216 22.68941035
0.78035738 7.05015660 15.17604259
2.34646741 8.61626664 13.60993412
0.78035738 7.05015660 12.04382593
2.34646741 8.61626664 16.74215078
1.05617866 7.09954752 21.51783919
2.34646741 8.61626664 7.34548266
0.78035738 7.05015660 8.91160927
2.34646741 8.61626664 19.87436744
0.78035738 7.05015660 18.30825925
2.34646741 8.61626664 10.47771746
3.91257744 0.78571657 5.77928435
5.25027299 2.29962506 23.11452356
3.91257744 0.78571657 15.17604259
5.47868738 2.35182660 13.60993412
3.91257744 0.78571657 12.04382593
5.47868738 2.35182660 16.74215078
3.86189956 0.50981203 21.51607934
5.47868738 2.35182660 7.34548266
3.91257744 0.78571657 8.91160927
5.47868738 2.35182660 19.87436744
3.91257744 0.78571657 18.30825925
5.47868738 2.35182660 10.47771746
3.91257744 3.91793664 5.77928435
5.84055341 5.11977424 23.04122330
3.91257744 3.91793664 15.17604259
5.47868738 5.48404657 13.60993412
3.91257744 3.91793664 12.04382593
5.47868738 5.48404657 16.74215078
3.99139239 3.91632511 21.48958173
5.47868738 5.48404657 7.34548266
3.91257744 3.91793664 8.91160927
5.47868738 5.48404657 19.87436744
3.91257744 3.91793664 18.30825925
5.47868738 5.48404657 10.47771746
3.91257744 7.05015660 5.77928435
5.60719535 8.69409551 22.98363814
3.91257744 7.05015660 15.17604259
5.47868738 8.61626664 13.60993412
3.91257744 7.05015660 12.04382593
5.47868738 8.61626664 16.74215078
4.66978154 6.27786476 25.79672714
5.47868738 8.61626664 7.34548266
3.91257744 7.05015660 8.91160927
5.47868738 8.61626664 19.87436744
3.91257744 7.05015660 18.30825925
5.47868738 8.61626664 10.47771746
7.04479741 0.78571657 5.77928435
8.49069465 2.47204306 22.96021594
7.04479741 0.78571657 15.17604259
8.61090744 2.35182660 13.60993412
7.04479741 0.78571657 12.04382593
8.61090744 2.35182660 16.74215078
7.02782384 0.81254216 21.55152994
8.61090744 2.35182660 7.34548266
7.04479741 0.78571657 8.91160927
8.61090744 2.35182660 19.87436744
7.04479741 0.78571657 18.30825925
8.61090744 2.35182660 10.47771746
7.04479741 3.91793664 5.77928435
8.66237163 5.71047958 23.11367991
7.04479741 3.91793664 15.17604259
8.61090744 5.48404657 13.60993412
7.04479741 3.91793664 12.04382593
8.61090744 5.48404657 16.74215078
7.01603686 3.94826313 21.69548809
8.61090744 5.48404657 7.34548266
7.04479741 3.91793664 8.91160927
8.61090744 5.48404657 19.87436744
7.04479741 3.91793664 18.30825925
8.61090744 5.48404657 10.47771746
7.04479741 7.05015660 5.77928435
8.47131235 8.34633414 23.11271966
7.04479741 7.05015660 15.17604259
8.61090744 8.61626664 13.60993412
7.04479741 7.05015660 12.04382593
8.61090744 8.61626664 16.74215078
7.04655656 6.97038930 21.48926213
8.61090744 8.61626664 7.34548266
7.04479741 7.05015660 8.91160927
8.61090744 8.61626664 19.87436744
7.04479741 7.05015660 18.30825925
8.61090744 8.61626664 10.47771746
4.53460137 6.42003331 24.67760499
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 21741
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 21832
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 21832
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 21840
maximum and minimum number of plane-waves per node : 21840 21741
maximum number of plane-waves: 21840
maximum index in each direction:
IXMAX= 11 IYMAX= 11 IZMAX= 36
IXMIN= -12 IYMIN= -12 IZMIN= -36
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 48 to avoid them
WARNING: aliasing errors must be expected set NGY to 48 to avoid them
WARNING: aliasing errors must be expected set NGZ to 150 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 436016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22863. kBytes
fftplans : 10400. kBytes
grid : 22187. kBytes
one-center: 1695. kBytes
wavefun : 348871. kBytes
INWAV: cpu time 0.0000: real time 0.0000
Broyden mixing: mesh for mixing (old mesh)
NGX = 23 NGY = 23 NGZ = 73
(NGX = 72 NGY = 72 NGZ =224)
gives a total of 38617 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1526.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1207
Maximum index for augmentation-charges 626 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.130
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
FEWALD: cpu time 0.0464: real time 0.0465
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.2127: real time 0.2127
SETDIJ: cpu time 0.0889: real time 0.0889
EDDAV: cpu time 164.1499: real time 164.3419
DOS: cpu time 0.0043: real time 0.0043
--------------------------------------------
LOOP: cpu time 164.4584: real time 164.6503
eigenvalue-minimisations : 9752
total energy-change (2. order) : 0.1332566E+05 (-0.7053854E+05)
number of electron 1526.0000000 magnetization
augmentation part 1526.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -660352.60350604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7257.22942533
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.02412738
eigenvalues EBANDS = -12490.70087854
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 13325.66077941 eV
energy without entropy = 13325.68490678 energy(sigma->0) = 13325.66882187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 131.4930: real time 131.5712
DOS: cpu time 0.0048: real time 0.0048
--------------------------------------------
LOOP: cpu time 131.4983: real time 131.5765
eigenvalue-minimisations : 7888
total energy-change (2. order) :-0.1374768E+05 (-0.1325216E+05)
number of electron 1526.0000000 magnetization
augmentation part 1526.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -660352.60350604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7257.22942533
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = 0.02921685
eigenvalues EBANDS = -26238.43530739
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.02030521 eV
energy without entropy = -422.04952206 energy(sigma->0) = -422.03004416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 160.6756: real time 160.7511
DOS: cpu time 0.0047: real time 0.0047
--------------------------------------------
LOOP: cpu time 160.6808: real time 160.7563
eigenvalue-minimisations : 10112
total energy-change (2. order) :-0.6833221E+03 (-0.6529736E+03)
number of electron 1526.0000000 magnetization
augmentation part 1526.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -660352.60350604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7257.22942533
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.22137000
eigenvalues EBANDS = -26921.50682014
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1105.34240481 eV
energy without entropy = -1105.12103481 energy(sigma->0) = -1105.26861481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 152.3481: real time 152.4207
DOS: cpu time 0.0055: real time 0.0055
--------------------------------------------
LOOP: cpu time 152.3539: real time 152.4266
eigenvalue-minimisations : 9176
total energy-change (2. order) :-0.2820109E+02 (-0.2714713E+02)
number of electron 1526.0000000 magnetization
augmentation part 1526.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -660352.60350604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7257.22942533
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.29900314
eigenvalues EBANDS = -26949.63028021
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1133.54349803 eV
energy without entropy = -1133.24449489 energy(sigma->0) = -1133.44383031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 164.1931: real time 164.2604
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.7311: real time 0.7439
MIXING: cpu time 0.0109: real time 0.0109
--------------------------------------------
LOOP: cpu time 164.9403: real time 165.0205
eigenvalue-minimisations : 9984
total energy-change (2. order) :-0.1515504E+01 (-0.1486134E+01)
number of electron 1526.0004551 magnetization
augmentation part 256.0567263 magnetization
Broyden mixing:
rms(total) = 0.36236E+02 rms(broyden)= 0.36231E+02
rms(prec ) = 0.36390E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -660352.60350604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7257.22942533
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.28937251
eigenvalues EBANDS = -26951.15541519
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1135.05900238 eV
energy without entropy = -1134.76962986 energy(sigma->0) = -1134.96254487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.3757: real time 0.3756
SETDIJ: cpu time 0.0813: real time 0.0813
EDDAV: cpu time 175.1773: real time 175.2367
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.7420: real time 0.7516
MIXING: cpu time 0.0093: real time 0.0093
--------------------------------------------
LOOP: cpu time 176.3907: real time 176.4596
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.4610147E+03 (-0.1700635E+03)
number of electron 1526.0007078 magnetization
augmentation part 271.0586771 magnetization
Broyden mixing:
rms(total) = 0.16641E+02 rms(broyden)= 0.16635E+02
rms(prec ) = 0.28681E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9544
0.9544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -662152.68592191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7176.79551438
PAW double counting = 240357.36443401 -238661.81819798
entropy T*S EENTRO = -0.02592166
eigenvalues EBANDS = -25268.39476660
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1596.07368686 eV
energy without entropy = -1596.04776519 energy(sigma->0) = -1596.06504630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.3404: real time 0.3403
SETDIJ: cpu time 0.0833: real time 0.0833
EDDAV: cpu time 162.7737: real time 162.8490
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.6650: real time 0.6743
MIXING: cpu time 0.0085: real time 0.0085
--------------------------------------------
LOOP: cpu time 163.8756: real time 163.9602
eigenvalue-minimisations : 9976
total energy-change (2. order) :-0.8621062E+04 (-0.1049311E+05)
number of electron 1526.0007896 magnetization
augmentation part 287.9922945 magnetization
Broyden mixing:
rms(total) = 0.58400E+02 rms(broyden)= 0.58392E+02
rms(prec ) = 0.84320E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5215
0.9906 0.0523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -648321.09310872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7169.74227898
PAW double counting = 254816.04820098 -253157.23104936
entropy T*S EENTRO = 0.01491618
eigenvalues EBANDS = -47677.30792386
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10217.13551289 eV
energy without entropy = -10217.15042907 energy(sigma->0) = -10217.14048495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.1956: real time 0.1955
SETDIJ: cpu time 0.0813: real time 0.0813
EDDAV: cpu time 162.0237: real time 162.0977
DOS: cpu time 0.0101: real time 0.0101
CHARGE: cpu time 0.7621: real time 0.7722
MIXING: cpu time 0.0162: real time 0.0162
--------------------------------------------
LOOP: cpu time 163.0896: real time 163.1737
eigenvalue-minimisations : 10248
total energy-change (2. order) : 0.5433430E+04 (-0.1380067E+04)
number of electron 1526.0009012 magnetization
augmentation part 304.5899592 magnetization
Broyden mixing:
rms(total) = 0.34313E+02 rms(broyden)= 0.34301E+02
rms(prec ) = 0.53675E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4647
0.9799 0.2071 0.2071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -651805.09141305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7159.91515940
PAW double counting = 267724.70793315 -266071.99762454
entropy T*S EENTRO = 0.00751996
eigenvalues EBANDS = -38743.93846520
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4783.70571736 eV
energy without entropy = -4783.71323732 energy(sigma->0) = -4783.70822402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.2030: real time 0.2030
SETDIJ: cpu time 0.0766: real time 0.0766
EDDAV: cpu time 161.8594: real time 161.9259
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.6596: real time 0.6694
MIXING: cpu time 0.0100: real time 0.0100
--------------------------------------------
LOOP: cpu time 162.8137: real time 162.8898
eigenvalue-minimisations : 10288
total energy-change (2. order) : 0.1082209E+03 (-0.1693688E+04)
number of electron 1526.0007898 magnetization
augmentation part 294.6466827 magnetization
Broyden mixing:
rms(total) = 0.35203E+02 rms(broyden)= 0.35200E+02
rms(prec ) = 0.63527E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4829
1.2804 0.2755 0.2755 0.1002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -657026.42583237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7176.11749345
PAW double counting = 269482.16622129 -267802.25030439
entropy T*S EENTRO = -0.00066477
eigenvalues EBANDS = -33457.78286213
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4675.48477601 eV
energy without entropy = -4675.48411124 energy(sigma->0) = -4675.48455442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.1961: real time 0.1961
SETDIJ: cpu time 0.0831: real time 0.0831
EDDAV: cpu time 158.8283: real time 158.9025
DOS: cpu time 0.0225: real time 0.0225
CHARGE: cpu time 0.7641: real time 0.7671
MIXING: cpu time 0.0112: real time 0.0112
--------------------------------------------
LOOP: cpu time 159.9060: real time 159.9831
eigenvalue-minimisations : 10068
total energy-change (2. order) : 0.3137050E+04 (-0.1212043E+04)
number of electron 1526.0007360 magnetization
augmentation part 278.2387835 magnetization
Broyden mixing:
rms(total) = 0.20132E+02 rms(broyden)= 0.20127E+02
rms(prec ) = 0.24076E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5475
1.7780 0.3164 0.3164 0.2310 0.0958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -658020.09351525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7210.22864281
PAW double counting = 296071.16238945 -294346.73474151
entropy T*S EENTRO = -0.00515250
eigenvalues EBANDS = -29405.68404232
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1538.43524640 eV
energy without entropy = -1538.43009390 energy(sigma->0) = -1538.43352890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.2044: real time 0.2044
SETDIJ: cpu time 0.1145: real time 0.1145
EDDAV: cpu time 161.4864: real time 161.5750
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.8881: real time 0.8988
MIXING: cpu time 0.0118: real time 0.0118
--------------------------------------------
LOOP: cpu time 162.7112: real time 162.8105
eigenvalue-minimisations : 9664
total energy-change (2. order) : 0.4014626E+03 (-0.3860973E+03)
number of electron 1526.0005331 magnetization
augmentation part 265.8222626 magnetization
Broyden mixing:
rms(total) = 0.15474E+02 rms(broyden)= 0.15467E+02
rms(prec ) = 0.16736E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5833
2.1643 0.3421 0.3421 0.3036 0.2527 0.0949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659898.82834180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7209.98940595
PAW double counting = 335667.84572292 -333955.96872659
entropy T*S EENTRO = 0.06428503
eigenvalues EBANDS = -27112.76616764
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1136.97264920 eV
energy without entropy = -1137.03693423 energy(sigma->0) = -1136.99407755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.2178: real time 0.2178
SETDIJ: cpu time 0.2248: real time 0.2248
EDDAV: cpu time 165.5125: real time 165.5819
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.9560: real time 0.9691
MIXING: cpu time 0.0101: real time 0.0101
--------------------------------------------
LOOP: cpu time 166.9261: real time 167.0085
eigenvalue-minimisations : 9952
total energy-change (2. order) : 0.6167681E+02 (-0.1535179E+03)
number of electron 1526.0005044 magnetization
augmentation part 263.3475101 magnetization
Broyden mixing:
rms(total) = 0.12130E+02 rms(broyden)= 0.12129E+02
rms(prec ) = 0.13017E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5616
2.1953 0.4143 0.4143 0.2910 0.2910 0.2301 0.0951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -660183.94450735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7193.04204718
PAW double counting = 368806.09495660 -367142.43826820
entropy T*S EENTRO = 0.17534641
eigenvalues EBANDS = -26700.91658638
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1075.29583883 eV
energy without entropy = -1075.47118524 energy(sigma->0) = -1075.35428763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.1720: real time 0.1720
SETDIJ: cpu time 0.0744: real time 0.0744
EDDAV: cpu time 160.1887: real time 160.2547
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.7925: real time 0.8012
MIXING: cpu time 0.0125: real time 0.0125
--------------------------------------------
LOOP: cpu time 161.2450: real time 161.3196
eigenvalue-minimisations : 9920
total energy-change (2. order) :-0.3568255E+01 (-0.2601687E+02)
number of electron 1526.0004740 magnetization
augmentation part 266.2525629 magnetization
Broyden mixing:
rms(total) = 0.10234E+02 rms(broyden)= 0.10232E+02
rms(prec ) = 0.11698E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4948
2.2022 0.4139 0.4139 0.2928 0.2928 0.2310 0.0952 0.0172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659177.97495605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7176.99723434
PAW double counting = 379952.78844524 -378328.64541542
entropy T*S EENTRO = 0.03704658
eigenvalues EBANDS = -27654.75762124
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1078.86409364 eV
energy without entropy = -1078.90114022 energy(sigma->0) = -1078.87644250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.3545: real time 0.3544
SETDIJ: cpu time 0.0721: real time 0.0722
EDDAV: cpu time 147.8967: real time 147.9623
DOS: cpu time 0.0069: real time 0.0069
CHARGE: cpu time 0.7403: real time 0.7502
MIXING: cpu time 0.0153: real time 0.0153
--------------------------------------------
LOOP: cpu time 149.0866: real time 149.1621
eigenvalue-minimisations : 9360
total energy-change (2. order) : 0.8221595E+01 (-0.3725055E+01)
number of electron 1526.0004779 magnetization
augmentation part 266.7634783 magnetization
Broyden mixing:
rms(total) = 0.10199E+02 rms(broyden)= 0.10199E+02
rms(prec ) = 0.11184E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4761
2.2454 0.4152 0.4152 0.2964 0.2964 0.1726 0.2306 0.0956 0.1173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659193.00994757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7175.95940994
PAW double counting = 379353.96895317 -377732.34919160
entropy T*S EENTRO = -0.06985028
eigenvalues EBANDS = -27627.83304492
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1070.64249835 eV
energy without entropy = -1070.57264807 energy(sigma->0) = -1070.61921492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.2409: real time 0.2409
SETDIJ: cpu time 0.1835: real time 0.1835
EDDAV: cpu time 152.2709: real time 152.3295
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.7219: real time 0.7316
MIXING: cpu time 0.0154: real time 0.0154
--------------------------------------------
LOOP: cpu time 153.4376: real time 153.5059
eigenvalue-minimisations : 9968
total energy-change (2. order) :-0.5471753E+01 (-0.5518198E+00)
number of electron 1526.0004803 magnetization
augmentation part 266.6102794 magnetization
Broyden mixing:
rms(total) = 0.10385E+02 rms(broyden)= 0.10385E+02
rms(prec ) = 0.11351E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4658
2.2405 0.4087 0.4087 0.2517 0.2517 0.2991 0.2991 0.0954 0.2351 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659177.12053710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7177.62430399
PAW double counting = 383888.90954531 -382265.72082972
entropy T*S EENTRO = 0.07490379
eigenvalues EBANDS = -27652.57281074
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1076.11425155 eV
energy without entropy = -1076.18915534 energy(sigma->0) = -1076.13921948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.1781: real time 0.1780
SETDIJ: cpu time 0.0640: real time 0.0640
EDDAV: cpu time 142.8188: real time 142.8974
DOS: cpu time 0.0036: real time 0.0037
CHARGE: cpu time 0.6455: real time 0.6557
MIXING: cpu time 0.0134: real time 0.0134
--------------------------------------------
LOOP: cpu time 143.7241: real time 143.8128
eigenvalue-minimisations : 9592
total energy-change (2. order) :-0.1397203E+00 (-0.7197487E-01)
number of electron 1526.0004803 magnetization
augmentation part 266.6663231 magnetization
Broyden mixing:
rms(total) = 0.10345E+02 rms(broyden)= 0.10345E+02
rms(prec ) = 0.11328E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4825
2.2405 0.5212 0.4059 0.4059 0.3133 0.3133 0.2917 0.2917 0.0953 0.2454
0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659149.48210267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7177.27752463
PAW double counting = 383255.55928615 -381632.72798239
entropy T*S EENTRO = 0.04628835
eigenvalues EBANDS = -27679.61815887
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1076.25397188 eV
energy without entropy = -1076.30026023 energy(sigma->0) = -1076.26940133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.1556: real time 0.1556
SETDIJ: cpu time 0.0517: real time 0.0517
EDDAV: cpu time 139.9073: real time 139.9678
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 0.6912: real time 0.7003
MIXING: cpu time 0.0123: real time 0.0124
--------------------------------------------
LOOP: cpu time 140.8228: real time 140.8925
eigenvalue-minimisations : 9312
total energy-change (2. order) :-0.1867030E+01 (-0.7860710E-01)
number of electron 1526.0004802 magnetization
augmentation part 266.4662867 magnetization
Broyden mixing:
rms(total) = 0.10544E+02 rms(broyden)= 0.10544E+02
rms(prec ) = 0.11464E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5652
2.2221 1.1607 0.5972 0.5972 0.3848 0.3848 0.3281 0.3281 0.0953 0.2452
0.2452 0.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659169.24156150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7178.68277076
PAW double counting = 385528.87338871 -383903.73541456
entropy T*S EENTRO = -0.03329232
eigenvalues EBANDS = -27665.35806543
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1078.12100144 eV
energy without entropy = -1078.08770912 energy(sigma->0) = -1078.10990400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.1585: real time 0.1585
SETDIJ: cpu time 0.0627: real time 0.0627
EDDAV: cpu time 142.3469: real time 142.4018
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.6832: real time 0.6928
MIXING: cpu time 0.0147: real time 0.0147
--------------------------------------------
LOOP: cpu time 143.2709: real time 143.3353
eigenvalue-minimisations : 9464
total energy-change (2. order) :-0.7874095E+01 (-0.4938545E+00)
number of electron 1526.0004794 magnetization
augmentation part 266.1703217 magnetization
Broyden mixing:
rms(total) = 0.11445E+02 rms(broyden)= 0.11445E+02
rms(prec ) = 0.12291E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5841
2.2145 1.0332 1.0332 0.5519 0.5519 0.3716 0.3716 0.3334 0.3334 0.0953
0.2555 0.2555 0.1922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659156.09968767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7181.55469415
PAW double counting = 389467.20131855 -387837.36883782
entropy T*S EENTRO = -0.05039043
eigenvalues EBANDS = -27693.92336642
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1085.99509671 eV
energy without entropy = -1085.94470629 energy(sigma->0) = -1085.97829991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.1699: real time 0.1699
SETDIJ: cpu time 0.0681: real time 0.0681
EDDAV: cpu time 139.4905: real time 139.5472
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.6824: real time 0.6907
MIXING: cpu time 0.0133: real time 0.0133
--------------------------------------------
LOOP: cpu time 140.4294: real time 140.4943
eigenvalue-minimisations : 9256
total energy-change (2. order) : 0.2641767E+02 (-0.1556428E+01)
number of electron 1526.0004787 magnetization
augmentation part 267.2129642 magnetization
Broyden mixing:
rms(total) = 0.93574E+01 rms(broyden)= 0.93573E+01
rms(prec ) = 0.10145E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6291
2.1355 1.3310 1.3310 0.7248 0.7248 0.3819 0.3819 0.3550 0.3550 0.0953
0.2612 0.2612 0.2775 0.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659157.11445892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7171.23965341
PAW double counting = 379522.52769122 -377910.85223696
entropy T*S EENTRO = -0.17007528
eigenvalues EBANDS = -27637.89917579
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1059.57742941 eV
energy without entropy = -1059.40735413 energy(sigma->0) = -1059.52073765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.1544: real time 0.1544
SETDIJ: cpu time 0.0635: real time 0.0635
EDDAV: cpu time 147.4421: real time 147.4873
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.6832: real time 0.6918
MIXING: cpu time 0.0140: real time 0.0140
--------------------------------------------
LOOP: cpu time 148.3626: real time 148.4165
eigenvalue-minimisations : 9904
total energy-change (2. order) : 0.6953284E+01 (-0.3195569E+00)
number of electron 1526.0004808 magnetization
augmentation part 267.6172197 magnetization
Broyden mixing:
rms(total) = 0.88619E+01 rms(broyden)= 0.88618E+01
rms(prec ) = 0.95482E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7009
2.0516 1.6874 1.6874 1.0119 1.0119 0.3828 0.3828 0.3953 0.3953 0.0953
0.3461 0.3461 0.2635 0.2635 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659185.05572165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7167.93000413
PAW double counting = 377195.72349741 -375590.90095764
entropy T*S EENTRO = -0.04891311
eigenvalues EBANDS = -27592.96322774
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1052.62414568 eV
energy without entropy = -1052.57523256 energy(sigma->0) = -1052.60784131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.1551: real time 0.1551
SETDIJ: cpu time 0.0627: real time 0.0627
EDDAV: cpu time 140.6318: real time 140.6929
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.7032: real time 0.7210
MIXING: cpu time 0.0158: real time 0.0158
--------------------------------------------
LOOP: cpu time 141.5744: real time 141.6533
eigenvalue-minimisations : 9376
total energy-change (2. order) :-0.2118836E+02 (-0.2225001E+01)
number of electron 1526.0004893 magnetization
augmentation part 268.7211602 magnetization
Broyden mixing:
rms(total) = 0.99718E+01 rms(broyden)= 0.99715E+01
rms(prec ) = 0.11667E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7246
1.9201 1.9201 2.0376 1.1414 1.1414 0.4515 0.4515 0.3772 0.3772 0.3560
0.3560 0.0953 0.2596 0.2596 0.1918 0.2578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659047.82423177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7166.06157645
PAW double counting = 389800.60094626 -388205.88105275
entropy T*S EENTRO = -0.07367805
eigenvalues EBANDS = -27739.38723461
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1073.81250155 eV
energy without entropy = -1073.73882350 energy(sigma->0) = -1073.78794220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.1716: real time 0.1716
SETDIJ: cpu time 0.0721: real time 0.0721
EDDAV: cpu time 145.2900: real time 145.3762
DOS: cpu time 0.0061: real time 0.0061
CHARGE: cpu time 0.7894: real time 0.8029
MIXING: cpu time 0.0248: real time 0.0248
--------------------------------------------
LOOP: cpu time 146.3544: real time 146.4541
eigenvalue-minimisations : 9512
total energy-change (2. order) : 0.1303177E+02 (-0.9410485E+00)
number of electron 1526.0004892 magnetization
augmentation part 268.8096436 magnetization
Broyden mixing:
rms(total) = 0.95001E+01 rms(broyden)= 0.95000E+01
rms(prec ) = 0.10493E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7257
1.8582 1.8582 1.6783 1.4541 1.4541 0.5459 0.5459 0.3786 0.3786 0.0953
0.3621 0.3621 0.3243 0.3243 0.2626 0.2626 0.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659269.59225914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7162.93253798
PAW double counting = 396540.00761152 -394956.00958664
entropy T*S EENTRO = -0.20335591
eigenvalues EBANDS = -27490.60685684
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1060.78073612 eV
energy without entropy = -1060.57738021 energy(sigma->0) = -1060.71295082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.4197: real time 0.4197
SETDIJ: cpu time 0.0752: real time 0.0752
EDDAV: cpu time 155.6167: real time 155.7327
DOS: cpu time 0.0061: real time 0.0061
CHARGE: cpu time 0.7291: real time 0.7396
MIXING: cpu time 0.0484: real time 0.0484
--------------------------------------------
LOOP: cpu time 156.8957: real time 157.0221
eigenvalue-minimisations : 9672
total energy-change (2. order) : 0.3044985E+02 (-0.1154787E+02)
number of electron 1526.0005015 magnetization
augmentation part 271.5366978 magnetization
Broyden mixing:
rms(total) = 0.36956E+01 rms(broyden)= 0.36940E+01
rms(prec ) = 0.49165E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6857
1.8568 1.8568 1.6785 1.4545 1.4545 0.5453 0.5453 0.3785 0.3785 0.3620
0.3620 0.0953 0.3237 0.3237 0.2626 0.2626 0.1919 0.0106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659470.56359154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7137.57987270
PAW double counting = 385521.92312827 -383992.41686911
entropy T*S EENTRO = -0.14836342
eigenvalues EBANDS = -27179.39624094
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1030.33089112 eV
energy without entropy = -1030.18252770 energy(sigma->0) = -1030.28143665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.2292: real time 0.2292
SETDIJ: cpu time 0.0810: real time 0.0810
EDDAV: cpu time 152.8233: real time 152.8902
DOS: cpu time 0.0098: real time 0.0098
CHARGE: cpu time 0.8031: real time 0.8129
MIXING: cpu time 0.0214: real time 0.0214
--------------------------------------------
LOOP: cpu time 153.9685: real time 154.0450
eigenvalue-minimisations : 9488
total energy-change (2. order) :-0.2902386E+00 (-0.1295945E+01)
number of electron 1526.0005014 magnetization
augmentation part 271.6297753 magnetization
Broyden mixing:
rms(total) = 0.32736E+01 rms(broyden)= 0.32735E+01
rms(prec ) = 0.45286E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6715
1.8910 1.8910 1.5648 1.4604 1.4604 0.6164 0.6164 0.3796 0.3796 0.3768
0.3768 0.3454 0.3076 0.2625 0.2625 0.0953 0.1919 0.1395 0.1395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659475.95997237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7137.81483649
PAW double counting = 385942.42709310 -384412.52059994
entropy T*S EENTRO = -0.23019572
eigenvalues EBANDS = -27174.84346421
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1030.62112974 eV
energy without entropy = -1030.39093403 energy(sigma->0) = -1030.54439784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.1778: real time 0.1777
SETDIJ: cpu time 0.0735: real time 0.0735
EDDAV: cpu time 156.1626: real time 156.2391
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.6659: real time 0.6749
MIXING: cpu time 0.0300: real time 0.0300
--------------------------------------------
LOOP: cpu time 157.1157: real time 157.2011
eigenvalue-minimisations : 9848
total energy-change (2. order) : 0.2510985E+01 (-0.5060995E+00)
number of electron 1526.0004978 magnetization
augmentation part 271.5092106 magnetization
Broyden mixing:
rms(total) = 0.29824E+01 rms(broyden)= 0.29821E+01
rms(prec ) = 0.38441E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6637
1.9216 1.9216 1.5580 1.4694 1.4694 0.6690 0.6690 0.3807 0.3807 0.3735
0.3735 0.0953 0.3209 0.3209 0.2627 0.2627 0.1919 0.2791 0.2791 0.0755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659433.04168383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7138.63639512
PAW double counting = 377048.96300961 -375516.31561077
entropy T*S EENTRO = -0.15592584
eigenvalues EBANDS = -27218.88750155
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1028.11014434 eV
energy without entropy = -1027.95421850 energy(sigma->0) = -1028.05816906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.1993: real time 0.1993
SETDIJ: cpu time 0.0777: real time 0.0777
EDDAV: cpu time 150.4611: real time 150.5289
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.7164: real time 0.7258
MIXING: cpu time 0.0311: real time 0.0311
--------------------------------------------
LOOP: cpu time 151.4912: real time 151.5682
eigenvalue-minimisations : 9336
total energy-change (2. order) : 0.1822024E+01 (-0.3068770E+00)
number of electron 1526.0004985 magnetization
augmentation part 271.2272844 magnetization
Broyden mixing:
rms(total) = 0.39811E+01 rms(broyden)= 0.39809E+01
rms(prec ) = 0.44344E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6824
1.9318 1.9318 1.6884 1.6884 1.5123 0.7646 0.7646 0.4429 0.4429 0.3775
0.3775 0.3485 0.3485 0.0953 0.3127 0.3127 0.2628 0.2628 0.1917 0.1903
0.0823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659409.27061023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7140.86973306
PAW double counting = 365050.69617396 -363510.77743163
entropy T*S EENTRO = -0.23671998
eigenvalues EBANDS = -27250.26043854
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1026.28812045 eV
energy without entropy = -1026.05140047 energy(sigma->0) = -1026.20921379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.2185: real time 0.2184
SETDIJ: cpu time 0.0833: real time 0.0833
EDDAV: cpu time 149.7264: real time 149.7845
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.6984: real time 0.7069
MIXING: cpu time 0.0283: real time 0.0283
--------------------------------------------
LOOP: cpu time 150.7600: real time 150.8265
eigenvalue-minimisations : 9144
total energy-change (2. order) : 0.8545026E+00 (-0.4675573E+00)
number of electron 1526.0004929 magnetization
augmentation part 271.1357105 magnetization
Broyden mixing:
rms(total) = 0.40346E+01 rms(broyden)= 0.40344E+01
rms(prec ) = 0.45389E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7075
2.0325 2.0325 1.7995 1.7995 1.6068 0.8965 0.8965 0.5327 0.5327 0.3786
0.3786 0.3707 0.3707 0.0953 0.2948 0.2948 0.2624 0.2624 0.1919 0.2275
0.2275 0.0807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659424.52469640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7140.78444168
PAW double counting = 367085.11964048 -365550.16521913
entropy T*S EENTRO = -0.13798197
eigenvalues EBANDS = -27229.20097545
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.43361788 eV
energy without entropy = -1025.29563591 energy(sigma->0) = -1025.38762389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.2596: real time 0.2595
SETDIJ: cpu time 0.0877: real time 0.0876
EDDAV: cpu time 148.8132: real time 148.8747
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.6655: real time 0.6744
MIXING: cpu time 0.0350: real time 0.0350
--------------------------------------------
LOOP: cpu time 149.8658: real time 149.9361
eigenvalue-minimisations : 9104
total energy-change (2. order) : 0.3936982E-01 (-0.4971241E+00)
number of electron 1526.0004924 magnetization
augmentation part 271.7486016 magnetization
Broyden mixing:
rms(total) = 0.28448E+01 rms(broyden)= 0.28445E+01
rms(prec ) = 0.32561E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7068
2.0643 2.0643 1.7543 1.7543 1.7018 0.9528 0.9528 0.5745 0.5745 0.3791
0.3791 0.3856 0.3856 0.0953 0.3152 0.3152 0.2634 0.2634 0.2911 0.2911
0.1919 0.2261 0.0809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659536.46929375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7134.82308507
PAW double counting = 375309.14485926 -373796.58784389
entropy T*S EENTRO = -0.00025668
eigenvalues EBANDS = -27088.99597097
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.39424805 eV
energy without entropy = -1025.39399137 energy(sigma->0) = -1025.39416249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.1936: real time 0.1936
SETDIJ: cpu time 0.0676: real time 0.0676
EDDAV: cpu time 145.4249: real time 145.5885
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.8905: real time 0.8986
MIXING: cpu time 0.0388: real time 0.0388
--------------------------------------------
LOOP: cpu time 146.6199: real time 146.7915
eigenvalue-minimisations : 9424
total energy-change (2. order) :-0.1113748E+01 (-0.6031101E+00)
number of electron 1526.0004962 magnetization
augmentation part 272.2321990 magnetization
Broyden mixing:
rms(total) = 0.25695E+01 rms(broyden)= 0.25694E+01
rms(prec ) = 0.28544E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7118
2.2101 2.2101 1.7546 1.7546 1.8618 0.9787 0.9787 0.5721 0.5721 0.3790
0.3790 0.4166 0.4166 0.0953 0.3365 0.3365 0.3107 0.3107 0.2623 0.2623
0.1919 0.2063 0.2063 0.0808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659552.54915875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7131.06887203
PAW double counting = 375233.41308630 -373728.91764017
entropy T*S EENTRO = 0.00824056
eigenvalues EBANDS = -27062.22256895
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1026.50799606 eV
energy without entropy = -1026.51623662 energy(sigma->0) = -1026.51074291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.1649: real time 0.1649
SETDIJ: cpu time 0.0656: real time 0.0656
EDDAV: cpu time 144.9013: real time 144.9641
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.7435: real time 0.7527
MIXING: cpu time 0.0451: real time 0.0451
--------------------------------------------
LOOP: cpu time 145.9258: real time 145.9977
eigenvalue-minimisations : 9232
total energy-change (2. order) : 0.1418956E+01 (-0.1299346E+00)
number of electron 1526.0004954 magnetization
augmentation part 272.1580903 magnetization
Broyden mixing:
rms(total) = 0.26286E+01 rms(broyden)= 0.26285E+01
rms(prec ) = 0.29007E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7324
2.4426 2.4426 2.0473 1.7469 1.7469 1.0344 1.0344 0.6005 0.6005 0.4633
0.4633 0.3787 0.3787 0.3647 0.3647 0.0953 0.3021 0.3021 0.2621 0.2621
0.2444 0.2444 0.1919 0.2161 0.0809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659506.36793656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7132.13400017
PAW double counting = 375756.07036088 -374248.99941864
entropy T*S EENTRO = -0.00049077
eigenvalues EBANDS = -27110.61672825
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.08904025 eV
energy without entropy = -1025.08854948 energy(sigma->0) = -1025.08887666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.3698: real time 0.3697
SETDIJ: cpu time 0.0816: real time 0.0816
EDDAV: cpu time 152.3565: real time 152.4194
DOS: cpu time 0.0066: real time 0.0066
CHARGE: cpu time 1.0944: real time 1.1061
MIXING: cpu time 0.0331: real time 0.0331
--------------------------------------------
LOOP: cpu time 153.9427: real time 154.0172
eigenvalue-minimisations : 9544
total energy-change (2. order) : 0.1246672E+01 (-0.8831212E-01)
number of electron 1526.0004935 magnetization
augmentation part 272.0791869 magnetization
Broyden mixing:
rms(total) = 0.27234E+01 rms(broyden)= 0.27233E+01
rms(prec ) = 0.29820E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7479
2.3593 2.3593 2.2162 1.7551 1.7551 1.1689 1.1689 0.7811 0.7811 0.4984
0.4984 0.3788 0.3788 0.3863 0.3863 0.0953 0.3448 0.3448 0.2606 0.2606
0.1919 0.2606 0.2606 0.2556 0.2170 0.0809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659474.36897536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7132.74510033
PAW double counting = 378236.16300323 -376729.43085754
entropy T*S EENTRO = 0.02742771
eigenvalues EBANDS = -27141.66923937
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1023.84236810 eV
energy without entropy = -1023.86979581 energy(sigma->0) = -1023.85151067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.2044: real time 0.2043
SETDIJ: cpu time 0.0770: real time 0.0769
EDDAV: cpu time 151.4782: real time 151.5381
DOS: cpu time 0.0079: real time 0.0079
CHARGE: cpu time 0.7679: real time 0.7769
MIXING: cpu time 0.0331: real time 0.0331
--------------------------------------------
LOOP: cpu time 152.5690: real time 152.6379
eigenvalue-minimisations : 9176
total energy-change (2. order) : 0.1822851E+00 (-0.6340305E-01)
number of electron 1526.0004943 magnetization
augmentation part 272.3105054 magnetization
Broyden mixing:
rms(total) = 0.25096E+01 rms(broyden)= 0.25096E+01
rms(prec ) = 0.27226E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7554
2.3249 2.3249 2.3273 1.7547 1.7547 1.6517 1.0250 0.8433 0.8433 0.5048
0.5048 0.3789 0.3789 0.4270 0.4270 0.3740 0.3740 0.0953 0.3027 0.2585
0.2585 0.2565 0.2565 0.2622 0.1919 0.2149 0.0809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659504.79675043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7130.46727237
PAW double counting = 382400.89556711 -380901.57951647
entropy T*S EENTRO = 0.07516299
eigenvalues EBANDS = -27101.41299151
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1023.66008302 eV
energy without entropy = -1023.73524601 energy(sigma->0) = -1023.68513735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.1957: real time 0.1956
SETDIJ: cpu time 0.1033: real time 0.1033
EDDAV: cpu time 156.5025: real time 156.5840
DOS: cpu time 0.0104: real time 0.0104
CHARGE: cpu time 0.7104: real time 0.7193
MIXING: cpu time 0.0361: real time 0.0361
--------------------------------------------
LOOP: cpu time 157.5588: real time 157.6491
eigenvalue-minimisations : 9496
total energy-change (2. order) : 0.5611827E+00 (-0.3443133E-01)
number of electron 1526.0004950 magnetization
augmentation part 272.3054584 magnetization
Broyden mixing:
rms(total) = 0.23031E+01 rms(broyden)= 0.23031E+01
rms(prec ) = 0.24907E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7649
2.4377 2.4377 2.3665 1.7537 1.7537 1.9814 0.8816 0.8816 0.8937 0.5425
0.5425 0.4794 0.4794 0.3788 0.3788 0.3784 0.3784 0.0953 0.2924 0.2924
0.2606 0.2606 0.1919 0.2777 0.2524 0.2524 0.2148 0.0809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659516.83573087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7130.28461789
PAW double counting = 386200.54390259 -384702.51787089
entropy T*S EENTRO = 0.07550727
eigenvalues EBANDS = -27087.34049923
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1023.09890032 eV
energy without entropy = -1023.17440759 energy(sigma->0) = -1023.12406941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2177
SETDIJ: cpu time 0.0796: real time 0.0795
EDDAV: cpu time 161.3214: real time 161.3809
DOS: cpu time 0.0075: real time 0.0074
CHARGE: cpu time 0.8887: real time 0.8985
MIXING: cpu time 0.0550: real time 0.0549
--------------------------------------------
LOOP: cpu time 162.5704: real time 162.6396
eigenvalue-minimisations : 9768
total energy-change (2. order) : 0.6055983E+00 (-0.3004060E-01)
number of electron 1526.0004966 magnetization
augmentation part 272.2949585 magnetization
Broyden mixing:
rms(total) = 0.21488E+01 rms(broyden)= 0.21487E+01
rms(prec ) = 0.22508E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7414
2.4514 2.4514 2.3525 1.7536 1.7536 1.9647 0.8836 0.8836 0.8880 0.5498
0.5498 0.4798 0.4798 0.3788 0.3788 0.3768 0.3768 0.0953 0.2972 0.2972
0.2607 0.2607 0.2760 0.1919 0.2507 0.2507 0.2149 0.0729 0.0809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659513.95899735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7130.47984236
PAW double counting = 388709.69797921 -387211.20546197
entropy T*S EENTRO = 0.01886063
eigenvalues EBANDS = -27090.21669786
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1022.49330206 eV
energy without entropy = -1022.51216269 energy(sigma->0) = -1022.49958894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.4018: real time 0.4017
SETDIJ: cpu time 0.0995: real time 0.0994
EDDAV: cpu time 148.9698: real time 149.0585
DOS: cpu time 0.0070: real time 0.0070
CHARGE: cpu time 0.7953: real time 0.8067
MIXING: cpu time 0.0391: real time 0.0391
--------------------------------------------
LOOP: cpu time 150.3130: real time 150.4129
eigenvalue-minimisations : 8688
total energy-change (2. order) : 0.3276549E-02 (-0.2586310E-02)
number of electron 1526.0004965 magnetization
augmentation part 272.2878488 magnetization
Broyden mixing:
rms(total) = 0.21889E+01 rms(broyden)= 0.21889E+01
rms(prec ) = 0.22859E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7413
2.4056 2.4056 2.1352 2.1352 1.7552 1.7552 0.9220 0.8894 0.8894 0.5432
0.5828 0.5828 0.4844 0.4844 0.3788 0.3788 0.3817 0.3817 0.0953 0.3241
0.3241 0.2600 0.2600 0.1919 0.2522 0.2522 0.2692 0.2143 0.2245 0.0809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659511.94110478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7130.49992647
PAW double counting = 388920.27826714 -387421.62577677
entropy T*S EENTRO = 0.01890933
eigenvalues EBANDS = -27092.41141981
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1022.49002552 eV
energy without entropy = -1022.50893484 energy(sigma->0) = -1022.49632862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2174
SETDIJ: cpu time 0.0870: real time 0.0870
EDDAV: cpu time 150.9226: real time 150.9869
DOS: cpu time 0.0056: real time 0.0056
CHARGE: cpu time 0.7670: real time 0.7761
MIXING: cpu time 0.0400: real time 0.0400
--------------------------------------------
LOOP: cpu time 152.0402: real time 152.1134
eigenvalue-minimisations : 9416
total energy-change (2. order) :-0.6774971E-01 (-0.4219299E-02)
number of electron 1526.0004970 magnetization
augmentation part 272.3305987 magnetization
Broyden mixing:
rms(total) = 0.23237E+01 rms(broyden)= 0.23237E+01
rms(prec ) = 0.24051E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7494
2.4321 2.4321 2.1610 2.1610 1.7551 1.7551 0.7683 0.7683 0.8798 0.8798
0.8779 0.5491 0.5491 0.4846 0.4846 0.3788 0.3788 0.3851 0.3851 0.0953
0.3269 0.3269 0.2596 0.2596 0.1919 0.2561 0.2561 0.2635 0.2345 0.2145
0.0809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659512.94691115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7130.21382308
PAW double counting = 387093.33901741 -385595.03420924
entropy T*S EENTRO = 0.01185632
eigenvalues EBANDS = -27090.83252456
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1022.55777522 eV
energy without entropy = -1022.56963155 energy(sigma->0) = -1022.56172733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.1582: real time 0.1582
SETDIJ: cpu time 0.0715: real time 0.0715
EDDAV: cpu time 143.3177: real time 143.3980
DOS: cpu time 0.0074: real time 0.0074
CHARGE: cpu time 0.6782: real time 0.6960
MIXING: cpu time 0.0380: real time 0.0380
--------------------------------------------
LOOP: cpu time 144.2715: real time 144.3695
eigenvalue-minimisations : 9344
total energy-change (2. order) : 0.9686919E-01 (-0.3804236E-02)
number of electron 1526.0004972 magnetization
augmentation part 272.2999830 magnetization
Broyden mixing:
rms(total) = 0.22039E+01 rms(broyden)= 0.22039E+01
rms(prec ) = 0.22803E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7834
2.5329 2.5329 2.2958 1.7520 1.7520 1.7731 1.5788 1.5788 0.8549 0.8549
0.8793 0.5588 0.5588 0.4886 0.4886 0.3788 0.3788 0.3879 0.3879 0.0953
0.3545 0.3545 0.2592 0.2592 0.2560 0.2560 0.1919 0.2647 0.2409 0.2143
0.2262 0.0809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659517.10389819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7130.44633774
PAW double counting = 388744.33323759 -387245.66525838
entropy T*S EENTRO = 0.00823720
eigenvalues EBANDS = -27087.17073491
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1022.46090603 eV
energy without entropy = -1022.46914323 energy(sigma->0) = -1022.46365177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.3326: real time 0.3326
SETDIJ: cpu time 0.0649: real time 0.0649
EDDAV: cpu time 149.9388: real time 150.0160
DOS: cpu time 0.0068: real time 0.0068
CHARGE: cpu time 0.7462: real time 0.7573
MIXING: cpu time 0.0467: real time 0.0467
--------------------------------------------
LOOP: cpu time 151.1365: real time 151.2248
eigenvalue-minimisations : 9128
total energy-change (2. order) : 0.1881516E+00 (-0.1484381E-01)
number of electron 1526.0004966 magnetization
augmentation part 272.2146567 magnetization
Broyden mixing:
rms(total) = 0.18308E+01 rms(broyden)= 0.18308E+01
rms(prec ) = 0.19191E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7903
2.7285 2.7285 2.5653 1.7519 1.7519 1.6962 1.6962 1.6639 0.8460 0.8460
0.7839 0.5827 0.5827 0.4897 0.4897 0.3788 0.3788 0.3876 0.3876 0.0953
0.3496 0.3496 0.1919 0.2600 0.2600 0.2647 0.2647 0.2657 0.2570 0.2570
0.2144 0.2321 0.0809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659523.43267674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7130.94269820
PAW double counting = 394148.04913854 -392648.28863838
entropy T*S EENTRO = 0.01554001
eigenvalues EBANDS = -27082.24998900
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1022.27275445 eV
energy without entropy = -1022.28829446 energy(sigma->0) = -1022.27793446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.2062: real time 0.2061
SETDIJ: cpu time 0.1186: real time 0.1186
EDDAV: cpu time 159.6417: real time 159.7054
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 0.7655: real time 0.7757
MIXING: cpu time 0.0450: real time 0.0449
--------------------------------------------
LOOP: cpu time 160.7821: real time 160.8560
eigenvalue-minimisations : 9592
total energy-change (2. order) : 0.2129640E+00 (-0.1141203E-01)
number of electron 1526.0004969 magnetization
augmentation part 272.1564347 magnetization
Broyden mixing:
rms(total) = 0.14852E+01 rms(broyden)= 0.14852E+01
rms(prec ) = 0.15655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7950
2.9013 2.9013 2.2484 2.2484 1.7515 1.7515 1.6562 1.6562 0.8477 0.8477
0.6854 0.5040 0.5040 0.4895 0.4895 0.4990 0.4990 0.3788 0.3788 0.3876
0.3876 0.0953 0.3375 0.3375 0.2593 0.2593 0.2568 0.2568 0.1919 0.2615
0.2444 0.2143 0.2223 0.0809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659528.22867360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7131.30773182
PAW double counting = 398704.44762154 -397204.04118732
entropy T*S EENTRO = 0.00436255
eigenvalues EBANDS = -27078.24081831
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1022.05979041 eV
energy without entropy = -1022.06415296 energy(sigma->0) = -1022.06124459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.4230: real time 0.4229
SETDIJ: cpu time 0.0870: real time 0.0870
EDDAV: cpu time 153.6796: real time 153.7759
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.6869: real time 0.7098
MIXING: cpu time 0.0476: real time 0.0477
--------------------------------------------
LOOP: cpu time 154.9295: real time 155.0485
eigenvalue-minimisations : 9584
total energy-change (2. order) : 0.6931787E-01 (-0.3969308E-02)
number of electron 1526.0004972 magnetization
augmentation part 272.1560966 magnetization
Broyden mixing:
rms(total) = 0.13095E+01 rms(broyden)= 0.13095E+01
rms(prec ) = 0.13868E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7995
3.0029 3.0029 2.2656 2.2656 1.7514 1.7514 1.6713 1.6713 0.8468 0.8468
0.6793 0.6793 0.7291 0.4887 0.4887 0.3788 0.3788 0.5032 0.5032 0.3891
0.3891 0.0953 0.3567 0.3567 0.2591 0.2591 0.2565 0.2565 0.1919 0.2648
0.2382 0.2382 0.2143 0.2299 0.0809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659535.82663199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7131.27117354
PAW double counting = 401261.04702615 -399760.55069062
entropy T*S EENTRO = -0.00095569
eigenvalues EBANDS = -27070.62156683
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1021.99047254 eV
energy without entropy = -1021.98951684 energy(sigma->0) = -1021.99015397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.2041: real time 0.2040
SETDIJ: cpu time 0.1146: real time 0.1146
EDDAV: cpu time 127.7918: real time 127.8903
DOS: cpu time 0.0093: real time 0.0093
CHARGE: cpu time 0.7254: real time 0.7287
MIXING: cpu time 0.0907: real time 0.0907
--------------------------------------------
LOOP: cpu time 128.9364: real time 129.0382
eigenvalue-minimisations : 9544
total energy-change (2. order) : 0.7816879E-01 (-0.2776578E-02)
number of electron 1526.0004977 magnetization
augmentation part 272.1601212 magnetization
Broyden mixing:
rms(total) = 0.11808E+01 rms(broyden)= 0.11807E+01
rms(prec ) = 0.12425E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7959
3.0796 3.0796 1.7515 1.7515 2.1272 2.1272 1.7763 1.7763 0.8538 0.8538
0.7856 0.7856 0.7866 0.4889 0.4889 0.5106 0.5106 0.3788 0.3788 0.3890
0.3890 0.0953 0.3552 0.3552 0.2679 0.2679 0.2599 0.2599 0.1919 0.2561
0.2561 0.2639 0.2371 0.2143 0.2198 0.0809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659541.09406400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7131.26845378
PAW double counting = 402543.36664623 -401042.64276874
entropy T*S EENTRO = -0.00858278
eigenvalues EBANDS = -27065.49316116
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1021.91230375 eV
energy without entropy = -1021.90372097 energy(sigma->0) = -1021.90944282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.4966: real time 0.4965
SETDIJ: cpu time 0.1021: real time 0.1021
EDDAV: cpu time 117.6267: real time 117.6951
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.6296: real time 0.6373
MIXING: cpu time 0.0473: real time 0.0473
--------------------------------------------
LOOP: cpu time 118.9076: real time 118.9837
eigenvalue-minimisations : 9528
total energy-change (2. order) : 0.9028544E-01 (-0.3993547E-02)
number of electron 1526.0004982 magnetization
augmentation part 272.1499401 magnetization
Broyden mixing:
rms(total) = 0.10812E+01 rms(broyden)= 0.10812E+01
rms(prec ) = 0.11181E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7882
3.1310 3.1310 1.7515 1.7515 2.1280 2.1280 1.7938 1.7938 0.8292 0.8292
0.8584 0.8584 0.7870 0.4896 0.4896 0.5083 0.5083 0.3788 0.3788 0.3876
0.3876 0.0953 0.3478 0.3478 0.3066 0.3066 0.2593 0.2593 0.2558 0.2558
0.2643 0.1919 0.2336 0.2143 0.2229 0.2229 0.0809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659540.97307596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7131.45753842
PAW double counting = 403470.44926776 -401969.00669385
entropy T*S EENTRO = -0.01244089
eigenvalues EBANDS = -27066.42778670
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1021.82201830 eV
energy without entropy = -1021.80957741 energy(sigma->0) = -1021.81787134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 0.3389: real time 0.3388
SETDIJ: cpu time 0.0793: real time 0.0793
EDDAV: cpu time 114.1824: real time 114.2449
DOS: cpu time 0.0285: real time 0.0285
CHARGE: cpu time 0.6497: real time 0.6534
MIXING: cpu time 0.0821: real time 0.0821
--------------------------------------------
LOOP: cpu time 115.3613: real time 115.4275
eigenvalue-minimisations : 9360
total energy-change (2. order) : 0.1456992E-02 (-0.7785946E-03)
number of electron 1526.0004980 magnetization
augmentation part 272.1515171 magnetization
Broyden mixing:
rms(total) = 0.10453E+01 rms(broyden)= 0.10453E+01
rms(prec ) = 0.10887E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8259
3.3558 3.3558 2.5993 1.7520 1.7520 1.9754 1.8145 1.8145 1.1092 1.1092
0.8747 0.8747 0.7410 0.6035 0.6035 0.4869 0.4869 0.3788 0.3788 0.4814
0.4814 0.3900 0.3900 0.0953 0.3578 0.3578 0.2591 0.2591 0.1919 0.2576
0.2576 0.2659 0.2600 0.2600 0.2365 0.2143 0.2231 0.0809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659544.17445234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7131.41512308
PAW double counting = 404113.01876562 -402611.55648751
entropy T*S EENTRO = -0.01265890
eigenvalues EBANDS = -27063.20202417
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1021.82056131 eV
energy without entropy = -1021.80790241 energy(sigma->0) = -1021.81634168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 0.2003: real time 0.2002
SETDIJ: cpu time 0.0774: real time 0.0774
EDDAV: cpu time 114.2985: real time 114.3618
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.5829: real time 0.5908
MIXING: cpu time 0.0573: real time 0.0573
--------------------------------------------
LOOP: cpu time 115.2221: real time 115.2933
eigenvalue-minimisations : 9272
total energy-change (2. order) : 0.1017398E+00 (-0.5397457E-02)
number of electron 1526.0004987 magnetization
augmentation part 272.1578407 magnetization
Broyden mixing:
rms(total) = 0.79944E+00 rms(broyden)= 0.79940E+00
rms(prec ) = 0.82755E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8422
3.5655 3.5655 2.7177 2.0736 1.7526 1.7526 1.7756 1.7756 1.2564 1.2564
0.9016 0.9016 0.7383 0.7383 0.7304 0.4878 0.4878 0.3788 0.3788 0.4757
0.4757 0.3903 0.3903 0.3639 0.3639 0.0953 0.2887 0.2887 0.2592 0.2592
0.2572 0.2572 0.1919 0.2639 0.2143 0.2354 0.2312 0.2266 0.0809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659552.71246370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7131.45454910
PAW double counting = 407166.69767900 -405664.93822373
entropy T*S EENTRO = -0.01268847
eigenvalues EBANDS = -27054.89884663
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1021.71882153 eV
energy without entropy = -1021.70613305 energy(sigma->0) = -1021.71459204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 0.2208: real time 0.2207
SETDIJ: cpu time 0.0817: real time 0.0817
EDDAV: cpu time 124.2146: real time 124.3063
DOS: cpu time 0.0058: real time 0.0058
CHARGE: cpu time 0.6272: real time 0.6361
MIXING: cpu time 0.0638: real time 0.0638
--------------------------------------------
LOOP: cpu time 125.2145: real time 125.3150
eigenvalue-minimisations : 9640
total energy-change (2. order) : 0.2734674E-01 (-0.2569204E-02)
number of electron 1526.0004989 magnetization
augmentation part 272.1736979 magnetization
Broyden mixing:
rms(total) = 0.65484E+00 rms(broyden)= 0.65483E+00
rms(prec ) = 0.67979E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8785
4.0198 4.0198 2.8001 2.1882 2.0635 2.0635 1.7530 1.7530 1.0848 1.0848
1.1041 1.1041 0.8003 0.8003 0.7618 0.4881 0.4881 0.3788 0.3788 0.4879
0.4879 0.3909 0.3909 0.3860 0.3860 0.0953 0.3248 0.3248 0.0809 0.2592
0.2592 0.1919 0.2572 0.2572 0.2617 0.2466 0.2466 0.2143 0.2310 0.2233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659558.77356372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7131.36904234
PAW double counting = 409327.15862447 -407825.16969767
entropy T*S EENTRO = -0.01564331
eigenvalues EBANDS = -27048.95140980
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1021.69147478 eV
energy without entropy = -1021.67583148 energy(sigma->0) = -1021.68626035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 0.5507: real time 0.5505
SETDIJ: cpu time 0.1050: real time 0.1049
EDDAV: cpu time 123.0355: real time 123.0951
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.6933: real time 0.7034
MIXING: cpu time 0.0548: real time 0.0548
--------------------------------------------
LOOP: cpu time 124.4446: real time 124.5141
eigenvalue-minimisations : 9448
total energy-change (2. order) : 0.4588136E-01 (-0.4080350E-02)
number of electron 1526.0004993 magnetization
augmentation part 272.1818814 magnetization
Broyden mixing:
rms(total) = 0.46592E+00 rms(broyden)= 0.46588E+00
rms(prec ) = 0.48421E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9139
4.6638 4.6638 2.9770 2.2747 2.2747 2.1672 1.7529 1.7529 1.1235 1.1235
1.0565 1.0565 0.8295 0.8295 0.7536 0.4879 0.4879 0.3788 0.3788 0.5220
0.5220 0.3913 0.3913 0.4141 0.4141 0.0953 0.3467 0.3467 0.0809 0.2592
0.2592 0.1919 0.2574 0.2574 0.2693 0.2553 0.2553 0.2143 0.2344 0.2344
0.2239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659565.10933804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7131.41897328
PAW double counting = 411745.08628113 -410242.28566324
entropy T*S EENTRO = -0.01661561
eigenvalues EBANDS = -27043.43040386
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1021.64559342 eV
energy without entropy = -1021.62897781 energy(sigma->0) = -1021.64005488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 0.1874: real time 0.1874
SETDIJ: cpu time 0.0809: real time 0.0808
EDDAV: cpu time 117.9341: real time 117.9945
DOS: cpu time 0.0058: real time 0.0058
CHARGE: cpu time 0.5293: real time 0.5376
MIXING: cpu time 0.0626: real time 0.0626
--------------------------------------------
LOOP: cpu time 118.8006: real time 118.8692
eigenvalue-minimisations : 9648
total energy-change (2. order) : 0.2825826E-01 (-0.2889598E-02)
number of electron 1526.0004995 magnetization
augmentation part 272.1735694 magnetization
Broyden mixing:
rms(total) = 0.35137E+00 rms(broyden)= 0.35135E+00
rms(prec ) = 0.36748E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9375
5.1682 5.1682 3.1753 2.3546 2.3546 2.1928 1.7528 1.7528 1.1274 1.1274
1.0583 1.0583 0.8553 0.8553 0.6782 0.6006 0.6006 0.4875 0.4875 0.3788
0.3788 0.4395 0.4395 0.3909 0.3909 0.0953 0.3560 0.3560 0.0809 0.2592
0.2592 0.2889 0.2889 0.1919 0.2572 0.2572 0.2663 0.2430 0.2430 0.2143
0.2227 0.2227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659572.96180939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7131.53044758
PAW double counting = 412935.94288073 -411432.46126193
entropy T*S EENTRO = -0.01423511
eigenvalues EBANDS = -27036.34452994
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1021.61733516 eV
energy without entropy = -1021.60310005 energy(sigma->0) = -1021.61259013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
POTLOK: cpu time 0.2661: real time 0.2661
SETDIJ: cpu time 0.0726: real time 0.0726
EDDAV: cpu time 102.0411: real time 102.1258
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.5545: real time 0.5674
MIXING: cpu time 0.0715: real time 0.0715
--------------------------------------------
LOOP: cpu time 103.0115: real time 103.1089
eigenvalue-minimisations : 9472
total energy-change (2. order) : 0.1855490E-01 (-0.2284089E-02)
number of electron 1526.0004996 magnetization
augmentation part 272.1604596 magnetization
Broyden mixing:
rms(total) = 0.23195E+00 rms(broyden)= 0.23194E+00
rms(prec ) = 0.24812E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9371
5.2196 5.2196 3.1959 2.3883 2.3883 2.2509 1.7528 1.7528 1.1649 1.1649
1.0493 1.0493 0.9059 0.9059 0.6946 0.6946 0.6499 0.4877 0.4877 0.3788
0.3788 0.4589 0.4589 0.3907 0.3907 0.0953 0.3667 0.3667 0.0809 0.3136
0.3136 0.2592 0.2592 0.2573 0.2573 0.1919 0.2696 0.2476 0.2476 0.2143
0.2271 0.2271 0.2224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659581.78595215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7131.64241336
PAW double counting = 414528.26754002 -413024.18864280
entropy T*S EENTRO = -0.01328181
eigenvalues EBANDS = -27028.21202979
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1021.59878026 eV
energy without entropy = -1021.58549845 energy(sigma->0) = -1021.59435299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
POTLOK: cpu time 0.2338: real time 0.2338
SETDIJ: cpu time 0.1755: real time 0.1755
EDDAV: cpu time 87.9616: real time 88.0440
DOS: cpu time 0.0057: real time 0.0057
CHARGE: cpu time 0.5158: real time 0.5268
MIXING: cpu time 0.0551: real time 0.0551
--------------------------------------------
LOOP: cpu time 88.9482: real time 89.0414
eigenvalue-minimisations : 9512
total energy-change (2. order) : 0.1744514E-01 (-0.2083516E-02)
number of electron 1526.0004997 magnetization
augmentation part 272.1382241 magnetization
Broyden mixing:
rms(total) = 0.12890E+00 rms(broyden)= 0.12886E+00
rms(prec ) = 0.14017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9417
4.8214 4.8214 3.9827 2.3658 2.3658 2.2940 1.7528 1.7528 1.3500 1.3500
1.0196 1.0196 0.9753 0.9753 0.7726 0.7726 0.6867 0.4879 0.4879 0.3788
0.3788 0.4921 0.4921 0.3909 0.3909 0.4075 0.4075 0.0953 0.3445 0.3445
0.0809 0.2592 0.2592 0.1919 0.2572 0.2572 0.2889 0.2631 0.2631 0.2404
0.2404 0.2143 0.2233 0.2186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659585.74165267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7131.84773616
PAW double counting = 416115.51153112 -414610.75747493
entropy T*S EENTRO = -0.01111946
eigenvalues EBANDS = -27025.12152826
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1021.58133512 eV
energy without entropy = -1021.57021566 energy(sigma->0) = -1021.57762864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
POTLOK: cpu time 0.1854: real time 0.1854
SETDIJ: cpu time 0.0613: real time 0.0613
EDDAV: cpu time 87.3074: real time 87.3637
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.4706: real time 0.4764
MIXING: cpu time 0.0530: real time 0.0530
--------------------------------------------
LOOP: cpu time 88.0817: real time 88.1438
eigenvalue-minimisations : 9520
total energy-change (2. order) : 0.6573236E-02 (-0.1802949E-02)
number of electron 1526.0004998 magnetization
augmentation part 272.1136407 magnetization
Broyden mixing:
rms(total) = 0.94701E-01 rms(broyden)= 0.94669E-01
rms(prec ) = 0.10304E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8537
2.8104 2.8104 2.7367 2.7367 2.5999 2.0957 1.6705 1.6705 1.6720 0.9963
0.9963 0.9302 0.9302 0.7482 0.7482 0.5404 0.5404 0.4763 0.4763 0.4961
0.4961 0.1043 0.1043 0.1428 0.1428 0.3741 0.3741 0.3867 0.3867 0.3618
0.3618 0.2854 0.2854 0.2622 0.2622 0.2497 0.2315 0.2147 0.2194 0.2194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659589.87510785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7132.03493935
PAW double counting = 417567.46033739 -416062.21849383
entropy T*S EENTRO = -0.01012503
eigenvalues EBANDS = -27021.65748482
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1021.57476189 eV
energy without entropy = -1021.56463686 energy(sigma->0) = -1021.57138688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
POTLOK: cpu time 0.1501: real time 0.1500
SETDIJ: cpu time 0.0471: real time 0.0471
EDDAV: cpu time 87.3013: real time 87.3533
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.5789: real time 0.5860
MIXING: cpu time 0.1846: real time 0.1845
--------------------------------------------
LOOP: cpu time 88.2657: real time 88.3247
eigenvalue-minimisations : 9504
total energy-change (2. order) :-0.3264107E-02 (-0.2516284E-02)
number of electron 1526.0004997 magnetization
augmentation part 272.0822920 magnetization
Broyden mixing:
rms(total) = 0.10027E+00 rms(broyden)= 0.10023E+00
rms(prec ) = 0.10914E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8594
2.7590 2.7590 2.9147 2.9147 2.5977 2.0738 1.7590 1.7590 1.6564 1.1322
1.1322 0.8905 0.8905 0.6474 0.6474 0.7262 0.7262 0.4758 0.4758 0.4789
0.4789 0.1024 0.1024 0.3773 0.3773 0.1606 0.1606 0.4039 0.4039 0.3645
0.3645 0.1675 0.3107 0.3107 0.2970 0.2815 0.2591 0.2146 0.2243 0.2211
0.2370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659593.56587053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7132.32251101
PAW double counting = 417582.14198189 -416075.87826926
entropy T*S EENTRO = -0.00654387
eigenvalues EBANDS = -27019.28300814
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1021.57802600 eV
energy without entropy = -1021.57148212 energy(sigma->0) = -1021.57584470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
POTLOK: cpu time 0.1757: real time 0.1756
SETDIJ: cpu time 0.0465: real time 0.0465
EDDAV: cpu time 82.0936: real time 82.1378
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.4905: real time 0.4997
MIXING: cpu time 0.0522: real time 0.0522
--------------------------------------------
LOOP: cpu time 82.8624: real time 82.9157
eigenvalue-minimisations : 8832
total energy-change (2. order) : 0.2119967E-02 (-0.5202743E-03)
number of electron 1526.0004997 magnetization
augmentation part 272.0902081 magnetization
Broyden mixing:
rms(total) = 0.69663E-01 rms(broyden)= 0.69661E-01
rms(prec ) = 0.79019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8761
2.8877 2.8877 2.9706 2.9706 2.5677 2.0822 1.9013 1.9013 1.8601 1.1134
1.1134 0.9221 0.9221 0.8484 0.8484 0.6969 0.6969 0.4811 0.4811 0.5448
0.3917 0.3917 0.0920 0.0920 0.1320 0.4368 0.4087 0.4087 0.3672 0.3672
0.1905 0.1905 0.3454 0.2985 0.2985 0.2804 0.2605 0.2496 0.2146 0.2355
0.2247 0.2213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659591.22395738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7132.24327466
PAW double counting = 417259.19443979 -415753.30716011
entropy T*S EENTRO = -0.00721757
eigenvalues EBANDS = -27021.16645834
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1021.57590603 eV
energy without entropy = -1021.56868845 energy(sigma->0) = -1021.57350017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
POTLOK: cpu time 0.1530: real time 0.1530
SETDIJ: cpu time 0.0504: real time 0.0504
EDDAV: cpu time 85.8985: real time 85.9667
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.5110: real time 0.5218
MIXING: cpu time 0.0567: real time 0.0566
--------------------------------------------
LOOP: cpu time 86.6733: real time 86.7522
eigenvalue-minimisations : 9432
total energy-change (2. order) : 0.2053289E-02 (-0.3266700E-03)
number of electron 1526.0004995 magnetization
augmentation part 272.0974875 magnetization
Broyden mixing:
rms(total) = 0.38426E-01 rms(broyden)= 0.38392E-01
rms(prec ) = 0.42312E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8748
2.9013 2.9013 3.0222 3.0222 2.5321 2.4371 2.0730 1.7493 1.7493 0.9746
0.9746 1.0576 1.0576 0.8746 0.8746 0.6786 0.6786 0.4875 0.4875 0.3926
0.3926 0.5653 0.5035 0.0977 0.0977 0.1104 0.1944 0.1944 0.4085 0.4085
0.3645 0.3645 0.3570 0.3570 0.2976 0.2976 0.2733 0.2619 0.2476 0.2146
0.2362 0.2241 0.2213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659588.68611130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7132.17158200
PAW double counting = 416913.41723229 -415407.92554647
entropy T*S EENTRO = -0.00946975
eigenvalues EBANDS = -27023.23271242
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1021.57385274 eV
energy without entropy = -1021.56438299 energy(sigma->0) = -1021.57069616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
POTLOK: cpu time 0.1555: real time 0.1554
SETDIJ: cpu time 0.0503: real time 0.0503
EDDAV: cpu time 85.4939: real time 85.5387
DOS: cpu time 0.0066: real time 0.0066
CHARGE: cpu time 0.4961: real time 0.5046
MIXING: cpu time 0.0558: real time 0.0558
--------------------------------------------
LOOP: cpu time 86.2588: real time 86.3120
eigenvalue-minimisations : 9296
total energy-change (2. order) : 0.2070750E-03 (-0.1980053E-03)
number of electron 1526.0004994 magnetization
augmentation part 272.0982223 magnetization
Broyden mixing:
rms(total) = 0.40689E-01 rms(broyden)= 0.40642E-01
rms(prec ) = 0.44574E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8700
2.8656 2.8656 2.9798 2.9798 2.6951 2.4909 2.0691 1.7011 1.7011 1.0063
1.0063 1.0377 1.0377 0.8389 0.8389 0.8004 0.6999 0.6999 0.5122 0.5122
0.4729 0.4729 0.5008 0.0850 0.0850 0.1207 0.4045 0.4045 0.3655 0.3655
0.3655 0.3655 0.1914 0.1914 0.3083 0.3083 0.2740 0.2740 0.2147 0.2204
0.2246 0.2312 0.2359 0.2589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659588.99335438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7132.15646859
PAW double counting = 416916.04188563 -415410.61229364
entropy T*S EENTRO = -0.01225439
eigenvalues EBANDS = -27022.84527039
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1021.57364566 eV
energy without entropy = -1021.56139127 energy(sigma->0) = -1021.56956087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
POTLOK: cpu time 0.1490: real time 0.1490
SETDIJ: cpu time 0.0472: real time 0.0472
EDDAV: cpu time 84.3753: real time 84.4252
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 0.5512: real time 0.5571
MIXING: cpu time 0.0564: real time 0.0564
--------------------------------------------
LOOP: cpu time 85.1828: real time 85.2385
eigenvalue-minimisations : 9144
total energy-change (2. order) : 0.1274239E-03 (-0.5490339E-04)
number of electron 1526.0004994 magnetization
augmentation part 272.1001670 magnetization
Broyden mixing:
rms(total) = 0.42038E-01 rms(broyden)= 0.42031E-01
rms(prec ) = 0.46933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8186
3.0445 2.5864 2.5864 2.6720 2.1229 2.1229 1.7972 1.5863 1.0881 1.0881
1.0415 1.0415 0.9728 0.7842 0.7842 0.5897 0.5897 0.0172 0.0911 0.4849
0.2400 0.2400 0.1531 0.1531 0.4113 0.3967 0.3967 0.3657 0.3657 0.3501
0.3301 0.2968 0.2968 0.2703 0.2584 0.2142 0.2211 0.2230 0.2345 0.2367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659588.69295616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7132.15061270
PAW double counting = 416872.64340184 -415367.21589731
entropy T*S EENTRO = -0.01314855
eigenvalues EBANDS = -27023.13670368
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1021.57351824 eV
energy without entropy = -1021.56036969 energy(sigma->0) = -1021.56913539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
POTLOK: cpu time 0.1505: real time 0.1504
SETDIJ: cpu time 0.0478: real time 0.0478
EDDAV: cpu time 85.0279: real time 85.0731
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.4878: real time 0.4945
MIXING: cpu time 0.0543: real time 0.0542
--------------------------------------------
LOOP: cpu time 85.7723: real time 85.8241
eigenvalue-minimisations : 9336
total energy-change (2. order) : 0.2015640E-03 (-0.4515796E-04)
number of electron 1526.0004994 magnetization
augmentation part 272.1005869 magnetization
Broyden mixing:
rms(total) = 0.40906E-01 rms(broyden)= 0.40906E-01
rms(prec ) = 0.44647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8376
2.8231 2.8231 2.8500 2.6315 2.1162 2.1162 1.6984 1.6551 1.4778 1.4778
1.0896 1.0896 0.9721 0.7654 0.7654 0.5733 0.5733 0.5821 0.0191 0.4863
0.1058 0.1058 0.3894 0.3894 0.4014 0.4014 0.2517 0.2517 0.3378 0.3378
0.3462 0.3236 0.2224 0.2224 0.2702 0.2624 0.2441 0.2347 0.2157 0.2205
0.2228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659589.05448210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7132.14912737
PAW double counting = 416875.08966271 -415369.62674005
entropy T*S EENTRO = -0.01328692
eigenvalues EBANDS = -27022.80877059
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1021.57331668 eV
energy without entropy = -1021.56002975 energy(sigma->0) = -1021.56888770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
POTLOK: cpu time 0.1712: real time 0.1711
SETDIJ: cpu time 0.0488: real time 0.0488
EDDAV: cpu time 81.5169: real time 81.5746
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.4924: real time 0.5015
MIXING: cpu time 0.0526: real time 0.0526
--------------------------------------------
LOOP: cpu time 82.2858: real time 82.3526
eigenvalue-minimisations : 8952
total energy-change (2. order) : 0.3291630E-03 (-0.8364311E-04)
number of electron 1526.0004995 magnetization
augmentation part 272.1039799 magnetization
Broyden mixing:
rms(total) = 0.15115E-01 rms(broyden)= 0.15090E-01
rms(prec ) = 0.17290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8387
2.9280 2.9280 2.6811 2.6811 2.0976 2.0976 1.6899 1.6899 1.6805 1.5811
1.0861 1.0861 0.9644 0.7438 0.7438 0.6480 0.5884 0.5884 0.0253 0.5417
0.1036 0.1036 0.4061 0.4061 0.4305 0.4305 0.3553 0.3553 0.2294 0.2294
0.3510 0.3308 0.3175 0.2712 0.2622 0.2154 0.2154 0.2447 0.2319 0.2254
0.2213 0.2192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659587.72853742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7132.13515543
PAW double counting = 416627.26247934 -415121.90262324
entropy T*S EENTRO = -0.01199188
eigenvalues EBANDS = -27024.01864265
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1021.57298751 eV
energy without entropy = -1021.56099563 energy(sigma->0) = -1021.56899022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
POTLOK: cpu time 0.1530: real time 0.1530
SETDIJ: cpu time 0.0540: real time 0.0540
EDDAV: cpu time 79.4720: real time 79.5374
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.4263: real time 0.4364
MIXING: cpu time 0.0575: real time 0.0575
--------------------------------------------
LOOP: cpu time 80.1668: real time 80.2422
eigenvalue-minimisations : 8888
total energy-change (2. order) :-0.2196128E-04 (-0.2681039E-04)
number of electron 1526.0004995 magnetization
augmentation part 272.1055303 magnetization
Broyden mixing:
rms(total) = 0.12623E-01 rms(broyden)= 0.12615E-01
rms(prec ) = 0.14015E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8295
2.8357 2.8357 2.6744 2.6744 2.1690 2.1690 1.8506 1.8101 1.8101 1.0855
1.0855 1.0891 0.8614 0.8614 0.7512 0.7512 0.6279 0.6279 0.6348 0.0287
0.0981 0.1245 0.4454 0.4454 0.4027 0.4027 0.1983 0.1983 0.3629 0.3629
0.3484 0.3312 0.3042 0.3042 0.2700 0.2603 0.2211 0.2211 0.2399 0.2324
0.2168 0.2253 0.2209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659587.69543437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7132.12690206
PAW double counting = 416603.62987413 -415098.31869617
entropy T*S EENTRO = -0.01145754
eigenvalues EBANDS = -27023.99537050
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1021.57300947 eV
energy without entropy = -1021.56155194 energy(sigma->0) = -1021.56919029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
POTLOK: cpu time 0.1913: real time 0.1912
SETDIJ: cpu time 0.0692: real time 0.0692
EDDAV: cpu time 49.0935: real time 49.1591
DOS: cpu time 0.0036: real time 0.0036
--------------------------------------------
LOOP: cpu time 49.3580: real time 49.4235
eigenvalue-minimisations : 6880
total energy-change (2. order) :-0.7183407E-05 (-0.4257210E-05)
number of electron 1526.0004995 magnetization
augmentation part 272.1055303 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 465366.21916237
-Hartree energ DENC = -659588.18009676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7132.12573899
PAW double counting = 416662.18988054 -415156.87601976
entropy T*S EENTRO = -0.01156334
eigenvalues EBANDS = -27023.51212924
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1021.57301666 eV
energy without entropy = -1021.56145331 energy(sigma->0) = -1021.56916221
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0818 1.0894
(the norm of the test charge is 1.0000)
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101 -74.6472 102 -74.6260 103 -74.5171 104 -74.5094 105 -74.6087
106 -74.5692 107 -74.5652 108 -74.5736 109-108.4147
E-fermi : 7.1528 XC(G=0): -9.7709 alpha+bet :-13.4148
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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-----------------------------------------------------------------------------------------------
0.197E+02 -.207E+02 0.142E+03 0.358E-11 0.000E+00 0.155E-10 -.198E+02 0.207E+02 -.157E+03 0.884E-01 -.465E-01 0.156E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.78036 0.78572 5.77928 -0.000893 0.000878 0.975508
2.61655 2.48931 23.11181 0.191774 -0.045181 -0.937529
0.78036 0.78572 15.17604 0.025581 -0.025553 0.151925
2.34647 2.35183 13.60993 -0.025873 -0.004895 -0.101893
0.78036 0.78572 12.04383 0.011410 -0.011676 0.137585
2.34647 2.35183 16.74215 0.001757 0.042527 -0.014250
0.77792 0.78790 21.52857 -0.688068 0.686256 -0.216679
2.34647 2.35183 7.34548 -0.011181 -0.000157 -1.322046
0.78036 0.78572 8.91161 0.003393 -0.003372 -0.002291
2.34647 2.35183 19.87437 0.213410 0.048670 0.852796
0.78036 0.78572 18.30826 -0.059744 0.060123 0.432958
2.34647 2.35183 10.47772 -0.009794 0.003608 -0.108086
0.78036 3.91794 5.77928 -0.012380 0.000073 0.962344
2.26984 5.35602 22.98727 0.147215 0.006213 0.139381
0.78036 3.91794 15.17604 0.040144 -0.008595 0.164259
2.34647 5.48405 13.60993 -0.033405 -0.013817 -0.113315
0.78036 3.91794 12.04383 0.007817 -0.009624 0.107379
2.34647 5.48405 16.74215 -0.009241 -0.039370 -0.187674
0.75378 3.93545 21.55173 -0.041562 -0.511748 -0.059798
2.34647 5.48405 7.34548 -0.004588 0.002923 -1.373583
0.78036 3.91794 8.91161 0.011114 -0.001105 0.012296
2.34647 5.48405 19.87437 0.456414 -0.226462 0.330204
0.78036 3.91794 18.30826 -0.021875 -0.075918 0.511891
2.34647 5.48405 10.47772 -0.022136 -0.001198 -0.147328
0.78036 7.05016 5.77928 0.005869 -0.013614 0.960985
2.27839 8.68379 22.68941 0.659130 -0.648437 4.007635
0.78036 7.05016 15.17604 -0.002667 -0.021746 0.143227
2.34647 8.61627 13.60993 -0.041957 0.042434 -0.168324
0.78036 7.05016 12.04383 -0.032154 0.004857 0.132840
2.34647 8.61627 16.74215 -0.043625 0.044376 -0.296296
1.05618 7.09955 21.51784 -2.831109 -1.289877 -0.862960
2.34647 8.61627 7.34548 0.004244 -0.004550 -1.363604
0.78036 7.05016 8.91161 0.018484 -0.002012 0.031464
2.34647 8.61627 19.87437 0.329220 -0.339533 -1.056697
0.78036 7.05016 18.30826 0.090641 -0.012710 0.351791
2.34647 8.61627 10.47772 -0.015212 0.015157 -0.154017
3.91258 0.78572 5.77928 0.012972 -0.005956 0.960588
5.25027 2.29963 23.11452 -0.308938 -0.822687 -0.271732
3.91258 0.78572 15.17604 0.021334 0.002269 0.142802
5.47869 2.35183 13.60993 -0.017336 -0.015615 -0.097282
3.91258 0.78572 12.04383 -0.005203 0.032067 0.132767
5.47869 2.35183 16.74215 -0.071858 0.024863 -0.058337
3.86190 0.50981 21.51608 1.293966 2.831684 -0.850891
5.47869 2.35183 7.34548 -0.011297 -0.000695 -1.350292
3.91258 0.78572 8.91161 0.001901 -0.018620 0.031321
5.47869 2.35183 19.87437 -0.118564 -0.340902 0.750963
3.91258 0.78572 18.30826 0.012634 -0.091495 0.348329
5.47869 2.35183 10.47772 0.010256 0.017034 -0.090963
3.91258 3.91794 5.77928 0.010268 0.011037 0.957989
5.84055 5.11977 23.04122 -1.138276 1.142569 1.479698
3.91258 3.91794 15.17604 -0.004216 -0.009772 0.074197
5.47869 5.48405 13.60993 -0.013658 0.013540 -0.104449
3.91258 3.91794 12.04383 -0.003757 -0.042769 0.101349
5.47869 5.48405 16.74215 -0.046577 0.046798 -0.164997
3.99139 3.91633 21.48958 -0.936766 0.118213 -0.321620
5.47869 5.48405 7.34548 -0.007663 0.007574 -1.384308
3.91258 3.91794 8.91161 0.009982 -0.010062 0.021597
5.47869 5.48405 19.87437 -0.122371 0.118734 0.047615
3.91258 3.91794 18.30826 0.085517 0.189737 0.397143
5.47869 5.48405 10.47772 0.003341 -0.003237 -0.124769
3.91258 7.05016 5.77928 0.002229 -0.002917 0.965827
5.60720 8.69410 22.98364 -0.018543 -0.159897 0.162373
3.91258 7.05016 15.17604 0.037384 -0.037662 0.263879
5.47869 8.61627 13.60993 0.013948 0.033732 -0.112967
3.91258 7.05016 12.04383 0.005397 -0.005546 0.168821
5.47869 8.61627 16.74215 0.039566 0.009734 -0.188169
4.66978 6.27786 25.79673 56.821915 -59.746487 466.501018
5.47869 8.61627 7.34548 -0.002968 0.004377 -1.374048
3.91258 7.05016 8.91161 -0.005545 0.005421 -0.028990
5.47869 8.61627 19.87437 0.227779 -0.456755 0.327341
3.91258 7.05016 18.30826 0.107564 -0.107675 0.592704
5.47869 8.61627 10.47772 0.001326 0.022141 -0.147998
7.04480 0.78572 5.77928 0.000417 0.012508 0.962722
8.49069 2.47204 22.96022 0.767516 -0.765277 0.452843
7.04480 0.78572 15.17604 0.008185 -0.040562 0.164233
8.61091 2.35183 13.60993 -0.016630 0.017143 -0.160408
7.04480 0.78572 12.04383 0.009522 -0.007969 0.107333
8.61091 2.35183 16.74215 -0.002587 0.002675 -0.169282
7.02782 0.81254 21.55153 0.505241 0.041198 -0.063183
8.61091 2.35183 7.34548 -0.006088 0.006605 -1.395846
7.04480 0.78572 8.91161 0.001173 -0.011072 0.012533
8.61091 2.35183 19.87437 -0.497958 0.504999 0.387245
7.04480 0.78572 18.30826 0.076521 0.021941 0.511881
8.61091 2.35183 10.47772 -0.011625 0.011617 -0.091969
7.04480 3.91794 5.77928 0.021927 -0.021559 0.954317
8.66237 5.71048 23.11368 0.826733 0.312507 -0.264917
7.04480 3.91794 15.17604 0.001222 -0.001499 0.222973
8.61091 5.48405 13.60993 0.015696 0.017867 -0.097164
7.04480 3.91794 12.04383 0.018537 -0.018705 0.082392
8.61091 5.48405 16.74215 -0.024172 0.071814 -0.058482
7.01604 3.94826 21.69549 3.009234 -3.022607 -5.246109
8.61091 5.48405 7.34548 0.001560 0.011168 -1.350918
7.04480 3.91794 8.91161 0.007533 -0.007745 -0.018883
8.61091 5.48405 19.87437 0.345015 0.118625 0.749470
7.04480 3.91794 18.30826 0.054357 -0.054674 0.600295
8.61091 5.48405 10.47772 -0.016810 -0.010064 -0.091061
7.04480 7.05016 5.77928 -0.010591 -0.010949 0.957766
8.47131 8.34633 23.11272 0.045392 -0.193304 -0.947040
7.04480 7.05016 15.17604 0.009731 0.003779 0.074216
8.61091 8.61627 13.60993 0.004833 0.026475 -0.102017
7.04480 7.05016 12.04383 0.043078 0.003615 0.101232
8.61091 8.61627 16.74215 -0.043120 -0.001906 -0.014488
7.04656 6.97039 21.48926 -0.115927 0.948975 -0.319593
8.61091 8.61627 7.34548 0.000879 0.010917 -1.321864
7.04480 7.05016 8.91161 0.009791 -0.010204 0.021621
8.61091 8.61627 19.87437 -0.048577 -0.215606 0.851612
7.04480 7.05016 18.30826 -0.189521 -0.085908 0.397267
8.61091 8.61627 10.47772 -0.003385 0.009762 -0.108021
4.53460 6.42003 24.67760 -58.992997 61.925702 -465.467312
-----------------------------------------------------------------------------------
total drift: -0.000660 -0.001168 0.392902
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1021.5730166579 eV
energy without entropy= -1021.5614533141 energy(sigma->0) = -1021.56916221
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2312: real time 0.2312
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 8033.3510: real time 8038.1392
4ORBIT: cpu time 0.0000: real time 0.0000
volume of typ 1: 39.1 %
volume of typ 2: 0.5 %
total charge
# of ion s p d tot
------------------------------------------
1 2.143 5.872 3.406 11.420
2 2.149 5.877 3.399 11.425
3 2.174 5.996 3.358 11.528
4 2.174 5.997 3.356 11.527
5 2.174 5.997 3.352 11.523
6 2.174 5.997 3.353 11.524
7 2.165 5.971 3.364 11.501
8 2.173 5.987 3.348 11.509
9 2.172 5.992 3.360 11.524
10 2.162 5.977 3.336 11.475
11 2.172 5.993 3.364 11.530
12 2.173 5.995 3.363 11.531
13 2.143 5.872 3.407 11.421
14 2.148 5.889 3.404 11.441
15 2.174 5.996 3.358 11.528
16 2.174 5.996 3.356 11.527
17 2.174 5.997 3.351 11.523
18 2.174 5.996 3.355 11.525
19 2.172 5.974 3.351 11.497
20 2.173 5.987 3.349 11.509
21 2.172 5.992 3.360 11.525
22 2.164 5.969 3.347 11.480
23 2.172 5.994 3.358 11.524
24 2.173 5.996 3.363 11.531
25 2.143 5.872 3.407 11.421
26 2.183 5.890 3.662 11.735
27 2.174 5.996 3.357 11.527
28 2.174 5.996 3.357 11.527
29 2.174 5.998 3.350 11.522
30 2.175 5.996 3.356 11.526
31 2.189 5.979 3.459 11.627
32 2.173 5.987 3.349 11.509
33 2.172 5.993 3.359 11.524
34 2.175 5.984 3.395 11.554
35 2.172 5.993 3.359 11.524
36 2.173 5.995 3.363 11.531
37 2.143 5.872 3.406 11.420
38 2.151 5.896 3.395 11.442
39 2.174 5.996 3.357 11.527
40 2.174 5.996 3.357 11.528
41 2.174 5.998 3.350 11.522
42 2.174 5.997 3.354 11.525
43 2.190 5.979 3.459 11.628
44 2.173 5.987 3.348 11.509
45 2.172 5.993 3.359 11.524
46 2.162 5.975 3.345 11.483
47 2.172 5.993 3.359 11.524
48 2.173 5.996 3.362 11.531
49 2.143 5.871 3.407 11.421
50 2.163 5.934 3.649 11.747
51 2.174 5.996 3.358 11.528
52 2.174 5.996 3.356 11.526
53 2.174 5.998 3.351 11.522
54 2.174 5.994 3.356 11.525
55 2.184 5.984 3.367 11.535
56 2.173 5.987 3.349 11.509
57 2.172 5.992 3.360 11.525
58 2.161 5.961 3.360 11.483
59 2.173 5.992 3.357 11.522
60 2.173 5.996 3.362 11.531
61 2.142 5.872 3.407 11.421
62 2.148 5.889 3.406 11.443
63 2.174 5.995 3.359 11.529
64 2.174 5.996 3.356 11.527
65 2.174 5.997 3.352 11.523
66 2.174 5.996 3.355 11.525
67 2.248 6.094 5.490 13.832
68 2.173 5.987 3.349 11.509
69 2.172 5.992 3.360 11.524
70 2.164 5.970 3.347 11.481
71 2.177 5.989 3.364 11.529
72 2.173 5.996 3.363 11.531
73 2.143 5.872 3.406 11.420
74 2.160 5.868 3.492 11.519
75 2.174 5.996 3.358 11.528
76 2.174 5.997 3.356 11.527
77 2.174 5.997 3.351 11.523
78 2.174 5.994 3.354 11.523
79 2.173 5.974 3.351 11.498
80 2.173 5.987 3.349 11.509
81 2.172 5.992 3.361 11.525
82 2.163 5.976 3.339 11.477
83 2.172 5.994 3.358 11.524
84 2.173 5.995 3.364 11.531
85 2.143 5.872 3.406 11.420
86 2.151 5.896 3.395 11.442
87 2.174 5.996 3.360 11.529
88 2.174 5.996 3.357 11.528
89 2.174 5.997 3.351 11.522
90 2.174 5.997 3.354 11.525
91 2.186 5.991 3.566 11.743
92 2.173 5.987 3.348 11.509
93 2.172 5.992 3.360 11.524
94 2.162 5.975 3.345 11.483
95 2.173 5.993 3.360 11.526
96 2.173 5.996 3.362 11.531
97 2.143 5.871 3.407 11.421
98 2.149 5.876 3.398 11.423
99 2.174 5.996 3.358 11.528
100 2.174 5.997 3.356 11.527
101 2.174 5.998 3.350 11.522
102 2.174 5.997 3.353 11.524
103 2.184 5.984 3.368 11.535
104 2.173 5.987 3.348 11.508
105 2.172 5.992 3.360 11.525
106 2.162 5.977 3.336 11.475
107 2.173 5.992 3.357 11.522
108 2.173 5.995 3.363 11.531
109 1.140 2.481 10.828 14.449
--------------------------------------------------
tot 235.48 647.61 377.27 1260.36
total amount of memory used by VASP MPI-rank0 436016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22863. kBytes
fftplans : 10400. kBytes
grid : 22187. kBytes
one-center: 1695. kBytes
wavefun : 348871. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 8148.062
User time (sec): 6918.355
System time (sec): 1229.706
Elapsed time (sec): 8174.191
Maximum memory used (kb): 910112.
Average memory used (kb): 0.
Minor page faults: 914930
Major page faults: 0
Voluntary context switches: 104698