vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.08.16 00:17:28
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = H atom within Rh surface Rh/RuNB (2+1.5)nm
PREC = Normal
ENCUT = 293.235
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.25 1.25 1.34 0.32
NPAR = 2
POTCAR: PAW_PBE Rh_pv 25Jan2005
POTCAR: PAW_PBE Ru_pv 28Jan2005
POTCAR: PAW_PBE Nb_sv 25May2007
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Rh_pv 25Jan2005
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= 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
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
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 Ru_pv 28Jan2005
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= 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
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
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 Nb_sv 25May2007
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 H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.68
optimisation between [QCUT,QGAM] = [ 8.63, 17.41] = [ 20.84, 84.88] Ry
Optimized for a Real-space Cutoff 1.66 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
1 8 8.627 3.143 0.13E-03 0.12E-03 0.11E-06
1 8 8.627 5.034 0.36E-03 0.28E-03 0.33E-06
2 8 8.627 64.180 0.41E-03 0.16E-03 0.30E-06
2 8 8.627 61.342 0.41E-03 0.16E-03 0.30E-06
0 9 8.627 55.593 0.12E-03 0.51E-05 0.13E-06
0 9 8.627 26.178 0.10E-03 0.54E-05 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 8.77, 17.54] = [ 21.53, 86.12] Ry
Optimized for a Real-space Cutoff 1.66 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
1 8 8.768 3.180 0.63E-04 0.87E-04 0.53E-07
1 8 8.768 5.351 0.32E-03 0.40E-03 0.26E-06
2 8 8.768 66.565 0.35E-03 0.31E-03 0.21E-06
2 8 8.768 63.466 0.36E-03 0.31E-03 0.21E-06
0 9 8.768 85.644 0.13E-03 0.74E-04 0.10E-06
0 9 8.768 44.119 0.12E-03 0.69E-04 0.94E-07
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.68
optimisation between [QCUT,QGAM] = [ 8.63, 17.41] = [ 20.84, 84.88] Ry
Optimized for a Real-space Cutoff 1.76 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 8.627 10.201 0.18E-04 0.13E-04 0.45E-07
0 9 8.627 8.174 0.31E-04 0.26E-04 0.91E-07
1 9 8.627 3.488 0.42E-04 0.58E-04 0.47E-07
1 9 8.627 4.917 0.36E-03 0.31E-03 0.36E-06
2 8 8.627 153.744 0.41E-03 0.11E-03 0.10E-05
2 8 8.627 126.342 0.41E-03 0.11E-03 0.99E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 8.55, 17.44] = [ 20.48, 85.21] Ry
Optimized for a Real-space Cutoff 1.66 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 8.551 19.232 0.13E-03 0.41E-03 0.75E-06
0 9 8.551 12.169 0.12E-03 0.38E-03 0.72E-06
1 8 8.551 4.465 0.43E-03 0.10E-02 0.72E-06
PAW_PBE Rh_pv 25Jan2005 :
energy of atom 1 EATOM=-2226.4782
kinetic energy error for atom= 0.0954 (will be added to EATOM!!)
PAW_PBE Ru_pv 28Jan2005 :
energy of atom 2 EATOM=-1873.4746
kinetic energy error for atom= 0.0831 (will be added to EATOM!!)
PAW_PBE Nb_sv 25May2007 :
energy of atom 3 EATOM=-1555.1913
kinetic energy error for atom= 0.0711 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0464 (will be added to EATOM!!)
POSCAR: H atom within Rh surface Rh/RuNB (2+1.5)
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 0.143 0.788 0.598- 7 2.67 72 2.67 117 2.67 17 2.67 84 2.68 32 2.68 12 2.68 22 2.68
85 2.68 14 2.68 34 2.68 24 2.68
2 0.143 0.788 0.531- 9 2.67 74 2.67 119 2.67 19 2.67 84 2.68 32 2.68 12 2.68 22 2.68
83 2.68 30 2.68 10 2.68 20 2.68
3 0.143 0.788 0.463- 11 2.67 76 2.67 121 2.67 21 2.67 83 2.68 82 2.68 10 2.68 30 2.68
28 2.68 8 2.68 20 2.68 18 2.68
4 0.143 0.788 0.396- 13 2.67 78 2.67 123 2.67 23 2.67 81 2.68 26 2.68 6 2.68 16 2.68
82 2.68 8 2.68 28 2.68 18 2.68
5 0.143 0.788 0.329- 15 2.67 80 2.67 125 2.67 25 2.67 81 2.68 26 2.68 6 2.68 16 2.68
131 2.75
6 0.182 0.981 0.362- 26 2.67 86 2.67 81 2.67 126 2.67 15 2.68 5 2.68 50 2.68 13 2.68
49 2.68 4 2.68 125 2.68 123 2.68
7 0.374 0.942 0.598- 1 2.67 27 2.67 46 2.67 87 2.67 42 2.68 12 2.68 32 2.68 92 2.68
34 2.68 14 2.68 44 2.68 94 2.68
8 0.182 0.981 0.430- 28 2.67 88 2.67 82 2.67 127 2.67 11 2.68 3 2.68 48 2.68 121 2.68
13 2.68 49 2.68 4 2.68 123 2.68
9 0.374 0.942 0.531- 2 2.67 29 2.67 47 2.67 89 2.67 42 2.68 12 2.68 32 2.68 92 2.68
10 2.68 40 2.68 90 2.68 30 2.68
10 0.182 0.981 0.497- 30 2.67 90 2.67 83 2.67 128 2.67 11 2.68 3 2.68 48 2.68 121 2.68
47 2.68 2 2.68 9 2.68 119 2.68
11 0.374 0.942 0.463- 3 2.67 31 2.67 48 2.67 91 2.67 40 2.68 30 2.68 90 2.68 10 2.68
28 2.68 88 2.68 38 2.68 8 2.68
12 0.182 0.981 0.565- 32 2.67 92 2.67 84 2.67 129 2.67 7 2.68 1 2.68 46 2.68 2 2.68
9 2.68 47 2.68 117 2.68 119 2.68
13 0.374 0.942 0.396- 4 2.67 33 2.67 49 2.67 93 2.67 36 2.68 26 2.68 86 2.68 6 2.68
8 2.68 28 2.68 88 2.68 38 2.68
14 0.182 0.981 0.632- 34 2.67 94 2.67 85 2.67 130 2.67 7 2.68 1 2.68 46 2.68 117 2.68
15 0.374 0.942 0.329- 5 2.67 35 2.67 50 2.67 95 2.67 36 2.68 26 2.68 86 2.68 6 2.68
131 2.95
16 0.105 0.596 0.362- 51 2.67 81 2.67 106 2.67 26 2.67 25 2.68 80 2.68 115 2.68 23 2.68
113 2.68 78 2.68 5 2.68 4 2.68
17 0.297 0.558 0.598- 107 2.67 52 2.67 27 2.67 1 2.67 67 2.68 22 2.68 57 2.68 32 2.68
69 2.68 59 2.68 24 2.68 34 2.68
18 0.105 0.596 0.430- 53 2.67 82 2.67 108 2.67 28 2.67 21 2.68 76 2.68 111 2.68 3 2.68
78 2.68 23 2.68 113 2.68 4 2.68
19 0.297 0.558 0.531- 109 2.67 54 2.67 29 2.67 2 2.67 67 2.68 22 2.68 57 2.68 32 2.68
65 2.68 20 2.68 55 2.68 30 2.68
20 0.105 0.596 0.497- 55 2.67 83 2.67 110 2.67 30 2.67 21 2.68 76 2.68 111 2.68 3 2.68
109 2.68 19 2.68 74 2.68 2 2.68
21 0.297 0.558 0.463- 111 2.67 56 2.67 31 2.67 3 2.67 65 2.68 63 2.68 20 2.68 55 2.68
53 2.68 18 2.68 30 2.68 28 2.68
22 0.105 0.596 0.565- 57 2.67 84 2.67 112 2.67 32 2.67 17 2.68 107 2.68 72 2.68 74 2.68
109 2.68 19 2.68 1 2.68 2 2.68
23 0.297 0.558 0.396- 113 2.67 58 2.67 33 2.67 4 2.67 61 2.68 51 2.68 16 2.68 26 2.68
63 2.68 18 2.68 53 2.68 28 2.68
24 0.105 0.596 0.632- 59 2.67 85 2.67 114 2.67 34 2.67 17 2.68 107 2.68 72 2.68 1 2.68
25 0.297 0.558 0.329- 146 2.60 115 2.67 35 2.67 60 2.67 5 2.67 61 2.68 16 2.68 51 2.68
26 2.68
26 0.335 0.750 0.362- 6 2.67 36 2.67 61 2.67 16 2.67 35 2.68 15 2.68 5 2.68 4 2.68
13 2.68 33 2.68 25 2.68 23 2.68
27 0.528 0.712 0.598- 7 2.67 37 2.67 17 2.67 62 2.67 42 2.68 32 2.68 67 2.68 77 2.68
44 2.68 69 2.68 34 2.68 79 2.68
28 0.335 0.750 0.430- 8 2.67 38 2.67 63 2.67 18 2.67 31 2.68 11 2.68 3 2.68 21 2.68
33 2.68 13 2.68 4 2.68 23 2.68
29 0.528 0.712 0.531- 9 2.67 39 2.67 19 2.67 64 2.67 42 2.68 32 2.68 67 2.68 77 2.68
65 2.68 30 2.68 40 2.68 75 2.68
30 0.335 0.750 0.497- 10 2.67 40 2.67 65 2.67 20 2.67 31 2.68 11 2.68 3 2.68 21 2.68
2 2.68 9 2.68 29 2.68 19 2.68
31 0.528 0.712 0.463- 11 2.67 41 2.67 21 2.67 66 2.67 30 2.68 65 2.68 40 2.68 63 2.68
28 2.68 38 2.68 75 2.68 73 2.68
32 0.335 0.750 0.565- 12 2.67 42 2.67 67 2.67 22 2.67 27 2.68 1 2.68 7 2.68 29 2.68
9 2.68 2 2.68 17 2.68 19 2.68
33 0.528 0.712 0.396- 13 2.67 43 2.67 23 2.67 68 2.67 26 2.68 61 2.68 36 2.68 71 2.68
63 2.68 28 2.68 38 2.68 73 2.68
34 0.335 0.750 0.632- 14 2.67 44 2.67 69 2.67 24 2.67 27 2.68 1 2.68 7 2.68 17 2.68
35 0.528 0.712 0.329- 15 2.67 45 2.67 25 2.67 70 2.67 26 2.68 61 2.68 36 2.68 71 2.68
136 2.82
36 0.566 0.904 0.362- 26 2.67 86 2.67 116 2.67 71 2.67 15 2.68 35 2.68 95 2.68 45 2.68
43 2.68 93 2.68 33 2.68 13 2.68
37 0.759 0.865 0.598- 27 2.67 87 2.67 72 2.67 117 2.67 77 2.68 42 2.68 122 2.68 84 2.68
79 2.68 44 2.68 124 2.68 85 2.68
38 0.566 0.904 0.430- 28 2.67 88 2.67 118 2.67 73 2.67 11 2.68 31 2.68 91 2.68 41 2.68
13 2.68 43 2.68 93 2.68 33 2.68
39 0.759 0.865 0.531- 29 2.67 89 2.67 74 2.67 119 2.67 77 2.68 42 2.68 122 2.68 84 2.68
75 2.68 120 2.68 40 2.68 83 2.68
40 0.566 0.904 0.497- 30 2.67 90 2.67 120 2.67 75 2.67 11 2.68 31 2.68 91 2.68 41 2.68
89 2.68 39 2.68 9 2.68 29 2.68
41 0.759 0.865 0.463- 31 2.67 91 2.67 76 2.67 121 2.67 75 2.68 73 2.68 120 2.68 40 2.68
38 2.68 118 2.68 83 2.68 82 2.68
42 0.566 0.904 0.565- 32 2.67 92 2.67 122 2.67 77 2.67 27 2.68 87 2.68 7 2.68 37 2.68
29 2.68 89 2.68 39 2.68 9 2.68
43 0.759 0.865 0.396- 33 2.67 93 2.67 78 2.67 123 2.67 71 2.68 116 2.68 36 2.68 81 2.68
73 2.68 118 2.68 38 2.68 82 2.68
44 0.566 0.904 0.632- 34 2.67 94 2.67 124 2.67 79 2.67 27 2.68 87 2.68 7 2.68 37 2.68
45 0.759 0.865 0.329- 35 2.67 95 2.67 80 2.67 125 2.67 71 2.68 116 2.68 36 2.68 81 2.68
141 2.95
46 0.220 0.173 0.598- 7 2.67 52 2.67 107 2.67 117 2.67 57 2.68 12 2.68 92 2.68 129 2.68
59 2.68 94 2.68 14 2.68 130 2.68
47 0.220 0.173 0.531- 9 2.67 54 2.67 109 2.67 119 2.67 57 2.68 12 2.68 92 2.68 129 2.68
55 2.68 10 2.68 90 2.68 128 2.68
48 0.220 0.173 0.463- 11 2.67 56 2.67 111 2.67 121 2.67 55 2.68 53 2.68 10 2.68 90 2.68
88 2.68 8 2.68 128 2.68 127 2.68
49 0.220 0.173 0.396- 13 2.67 58 2.67 113 2.67 123 2.67 51 2.68 6 2.68 86 2.68 126 2.68
53 2.68 88 2.68 8 2.68 127 2.68
50 0.220 0.173 0.329- 161 2.52 60 2.67 15 2.67 115 2.67 125 2.67 51 2.68 86 2.68 6 2.68
126 2.68
51 0.259 0.365 0.362- 16 2.67 126 2.67 86 2.67 61 2.67 50 2.68 49 2.68 115 2.68 25 2.68
23 2.68 113 2.68 60 2.68 58 2.68
52 0.451 0.327 0.598- 46 2.67 87 2.67 62 2.67 17 2.67 102 2.68 92 2.68 67 2.68 57 2.68
104 2.68 94 2.68 69 2.68 59 2.68
53 0.259 0.365 0.430- 18 2.67 127 2.67 88 2.67 63 2.67 48 2.68 111 2.68 21 2.68 56 2.68
49 2.68 113 2.68 23 2.68 58 2.68
54 0.451 0.327 0.531- 47 2.67 89 2.67 64 2.67 19 2.67 102 2.68 92 2.68 67 2.68 57 2.68
100 2.68 90 2.68 65 2.68 55 2.68
55 0.259 0.365 0.497- 20 2.67 128 2.67 90 2.67 65 2.67 48 2.68 111 2.68 21 2.68 56 2.68
47 2.68 19 2.68 109 2.68 54 2.68
56 0.451 0.327 0.463- 48 2.67 91 2.67 66 2.67 21 2.67 100 2.68 98 2.68 90 2.68 88 2.68
65 2.68 63 2.68 55 2.68 53 2.68
57 0.259 0.365 0.565- 22 2.67 129 2.67 92 2.67 67 2.67 46 2.68 47 2.68 107 2.68 17 2.68
109 2.68 19 2.68 52 2.68 54 2.68
58 0.451 0.327 0.396- 49 2.67 93 2.67 68 2.67 23 2.67 96 2.68 86 2.68 61 2.68 51 2.68
98 2.68 88 2.68 63 2.68 53 2.68
59 0.259 0.365 0.632- 24 2.67 130 2.67 94 2.67 69 2.67 46 2.68 107 2.68 17 2.68 52 2.68
60 0.451 0.327 0.329- 50 2.67 95 2.67 70 2.67 25 2.67 96 2.68 86 2.68 61 2.68 51 2.68
61 0.489 0.519 0.362- 26 2.67 51 2.67 96 2.67 71 2.67 25 2.68 23 2.68 35 2.68 33 2.68
60 2.68 58 2.68 70 2.68 68 2.68
62 0.682 0.481 0.598- 72 2.67 97 2.67 27 2.67 52 2.67 77 2.68 102 2.68 112 2.68 67 2.68
104 2.68 79 2.68 114 2.68 69 2.68
63 0.489 0.519 0.430- 28 2.67 53 2.67 98 2.67 73 2.67 21 2.68 31 2.68 56 2.68 66 2.68
23 2.68 33 2.68 58 2.68 68 2.68
64 0.682 0.481 0.531- 74 2.67 99 2.67 29 2.67 54 2.67 77 2.68 102 2.68 112 2.68 67 2.68
75 2.68 110 2.68 100 2.68 65 2.68
65 0.489 0.519 0.497- 221 0.95 30 2.67 100 2.67 55 2.67 75 2.67 21 2.68 31 2.68 56 2.68
66 2.68 19 2.68 29 2.68 54 2.68 64 2.68
66 0.682 0.481 0.463- 221 1.82 101 2.67 76 2.67 56 2.67 31 2.67 75 2.68 110 2.68 100 2.68
108 2.68 73 2.68 98 2.68 65 2.68 63 2.68
67 0.489 0.519 0.565- 32 2.67 57 2.67 102 2.67 77 2.67 17 2.68 19 2.68 27 2.68 29 2.68
52 2.68 54 2.68 62 2.68 64 2.68
68 0.682 0.481 0.396- 78 2.67 103 2.67 33 2.67 58 2.67 96 2.68 71 2.68 106 2.68 61 2.68
73 2.68 98 2.68 108 2.68 63 2.68
69 0.489 0.519 0.632- 34 2.67 59 2.67 104 2.67 79 2.67 17 2.68 27 2.68 52 2.68 62 2.68
70 0.682 0.481 0.329- 80 2.67 105 2.67 35 2.67 60 2.67 151 2.67 71 2.68 106 2.68 96 2.68
61 2.68
71 0.720 0.673 0.362- 81 2.67 106 2.67 36 2.67 61 2.67 45 2.68 43 2.68 70 2.68 80 2.68
78 2.68 68 2.68 35 2.68 33 2.68
72 0.912 0.635 0.598- 62 2.67 107 2.67 1 2.67 37 2.67 77 2.68 84 2.68 22 2.68 112 2.68
85 2.68 79 2.68 24 2.68 114 2.68
73 0.720 0.673 0.430- 82 2.67 108 2.67 38 2.67 63 2.67 41 2.68 66 2.68 76 2.68 31 2.68
43 2.68 68 2.68 78 2.68 33 2.68
74 0.912 0.635 0.531- 64 2.67 109 2.67 2 2.67 39 2.67 77 2.68 84 2.68 22 2.68 112 2.68
75 2.68 20 2.68 110 2.68 83 2.68
75 0.720 0.673 0.497- 83 2.67 110 2.67 40 2.67 65 2.67 41 2.68 66 2.68 76 2.68 31 2.68
39 2.68 74 2.68 64 2.68 29 2.68
76 0.912 0.635 0.463- 66 2.67 111 2.67 3 2.67 41 2.67 75 2.68 83 2.68 110 2.68 20 2.68
73 2.68 108 2.68 18 2.68 82 2.68
77 0.720 0.673 0.565- 84 2.67 112 2.67 42 2.67 67 2.67 37 2.68 39 2.68 62 2.68 72 2.68
64 2.68 74 2.68 27 2.68 29 2.68
78 0.912 0.635 0.396- 68 2.67 113 2.67 4 2.67 43 2.67 71 2.68 81 2.68 106 2.68 16 2.68
82 2.68 73 2.68 108 2.68 18 2.68
79 0.720 0.673 0.632- 85 2.67 114 2.67 44 2.67 69 2.67 37 2.68 62 2.68 72 2.68 27 2.68
80 0.912 0.635 0.329- 70 2.67 115 2.67 5 2.67 45 2.67 71 2.68 81 2.68 106 2.68 16 2.68
156 2.82
81 0.951 0.827 0.362- 16 2.67 71 2.67 6 2.67 116 2.67 5 2.68 4 2.68 80 2.68 78 2.68
125 2.68 123 2.68 45 2.68 43 2.68
82 0.951 0.827 0.430- 18 2.67 73 2.67 8 2.67 118 2.67 3 2.68 76 2.68 121 2.68 41 2.68
4 2.68 78 2.68 123 2.68 43 2.68
83 0.951 0.827 0.497- 20 2.67 75 2.67 10 2.67 120 2.67 3 2.68 76 2.68 121 2.68 41 2.68
2 2.68 74 2.68 119 2.68 39 2.68
84 0.951 0.827 0.565- 22 2.67 77 2.67 12 2.67 122 2.67 1 2.68 2 2.68 72 2.68 74 2.68
117 2.68 119 2.68 37 2.68 39 2.68
85 0.951 0.827 0.632- 24 2.67 79 2.67 14 2.67 124 2.67 1 2.68 72 2.68 117 2.68 37 2.68
86 0.412 0.135 0.362- 6 2.67 36 2.67 51 2.67 96 2.67 15 2.68 60 2.68 95 2.68 50 2.68
13 2.68 93 2.68 49 2.68 58 2.68
87 0.605 0.096 0.598- 7 2.67 37 2.67 52 2.67 97 2.67 92 2.68 42 2.68 122 2.68 102 2.68
94 2.68 44 2.68 124 2.68 104 2.68
88 0.412 0.135 0.430- 8 2.67 38 2.67 53 2.67 98 2.67 11 2.68 56 2.68 91 2.68 48 2.68
58 2.68 13 2.68 93 2.68 49 2.68
89 0.605 0.096 0.531- 9 2.67 39 2.67 54 2.67 99 2.67 92 2.68 42 2.68 122 2.68 102 2.68
40 2.68 120 2.68 90 2.68 100 2.68
90 0.412 0.135 0.497- 10 2.67 40 2.67 55 2.67 100 2.67 11 2.68 56 2.68 91 2.68 48 2.68
9 2.68 89 2.68 54 2.68 47 2.68
91 0.605 0.096 0.463- 11 2.67 41 2.67 56 2.67 101 2.67 90 2.68 40 2.68 120 2.68 88 2.68
118 2.68 38 2.68 100 2.68 98 2.68
92 0.412 0.135 0.565- 12 2.67 42 2.67 57 2.67 102 2.67 52 2.68 7 2.68 87 2.68 46 2.68
47 2.68 9 2.68 89 2.68 54 2.68
93 0.605 0.096 0.396- 13 2.67 43 2.67 58 2.67 103 2.67 86 2.68 36 2.68 116 2.68 96 2.68
88 2.68 38 2.68 118 2.68 98 2.68
94 0.412 0.135 0.632- 14 2.67 44 2.67 59 2.67 104 2.67 52 2.68 7 2.68 87 2.68 46 2.68
95 0.605 0.096 0.329- 166 2.60 45 2.67 60 2.67 15 2.67 105 2.67 36 2.68 116 2.68 86 2.68
96 2.68
96 0.643 0.288 0.362- 106 2.67 86 2.67 61 2.67 116 2.67 60 2.68 58 2.68 70 2.68 105 2.68
103 2.68 68 2.68 95 2.68 93 2.68
97 0.835 0.250 0.598- 62 2.67 107 2.67 117 2.67 87 2.67 112 2.68 102 2.68 129 2.68 122 2.68
114 2.68 104 2.68 130 2.68 124 2.68
98 0.643 0.288 0.430- 108 2.67 88 2.67 63 2.67 118 2.67 56 2.68 66 2.68 101 2.68 91 2.68
58 2.68 68 2.68 103 2.68 93 2.68
99 0.835 0.250 0.531- 64 2.67 109 2.67 119 2.67 89 2.67 112 2.68 102 2.68 129 2.68 122 2.68
100 2.68 128 2.68 110 2.68 120 2.68
100 0.643 0.288 0.497- 110 2.67 90 2.67 65 2.67 120 2.67 56 2.68 66 2.68 101 2.68 91 2.68
54 2.68 99 2.68 64 2.68 89 2.68
101 0.835 0.250 0.463- 66 2.67 111 2.67 121 2.67 91 2.67 100 2.68 110 2.68 128 2.68 98 2.68
127 2.68 108 2.68 120 2.68 118 2.68
102 0.643 0.288 0.565- 112 2.67 92 2.67 67 2.67 122 2.67 52 2.68 54 2.68 62 2.68 97 2.68
64 2.68 99 2.68 87 2.68 89 2.68
103 0.835 0.250 0.396- 68 2.67 113 2.67 123 2.67 93 2.67 96 2.68 106 2.68 126 2.68 116 2.68
98 2.68 108 2.68 127 2.68 118 2.68
104 0.643 0.288 0.632- 114 2.67 94 2.67 69 2.67 124 2.67 52 2.68 62 2.68 97 2.68 87 2.68
105 0.835 0.250 0.329- 70 2.67 115 2.67 125 2.67 95 2.67 96 2.68 106 2.68 126 2.68 116 2.68
171 2.75
106 0.874 0.442 0.362- 16 2.67 71 2.67 96 2.67 126 2.67 70 2.68 105 2.68 115 2.68 80 2.68
68 2.68 113 2.68 78 2.68 103 2.68
107 0.066 0.404 0.598- 17 2.67 72 2.67 97 2.67 46 2.67 22 2.68 57 2.68 112 2.68 129 2.68
24 2.68 114 2.68 59 2.68 130 2.68
108 0.874 0.442 0.430- 18 2.67 73 2.67 98 2.67 127 2.67 66 2.68 101 2.68 111 2.68 76 2.68
103 2.68 68 2.68 113 2.68 78 2.68
109 0.066 0.404 0.531- 19 2.67 74 2.67 99 2.67 47 2.67 22 2.68 57 2.68 112 2.68 129 2.68
110 2.68 55 2.68 128 2.68 20 2.68
110 0.874 0.442 0.497- 20 2.67 75 2.67 100 2.67 128 2.67 66 2.68 101 2.68 111 2.68 76 2.68
74 2.68 109 2.68 99 2.68 64 2.68
111 0.066 0.404 0.463- 21 2.67 76 2.67 101 2.67 48 2.67 20 2.68 55 2.68 110 2.68 128 2.68
108 2.68 53 2.68 127 2.68 18 2.68
112 0.874 0.442 0.565- 22 2.67 77 2.67 102 2.67 129 2.67 97 2.68 72 2.68 107 2.68 62 2.68
64 2.68 74 2.68 109 2.68 99 2.68
113 0.066 0.404 0.396- 23 2.67 78 2.67 103 2.67 49 2.67 16 2.68 51 2.68 106 2.68 126 2.68
18 2.68 108 2.68 53 2.68 127 2.68
114 0.874 0.442 0.632- 24 2.67 79 2.67 104 2.67 130 2.67 97 2.68 72 2.68 107 2.68 62 2.68
115 0.066 0.404 0.329- 25 2.67 80 2.67 105 2.67 50 2.67 16 2.68 51 2.68 106 2.68 126 2.68
116 0.797 0.058 0.362- 36 2.67 81 2.67 126 2.67 96 2.67 125 2.68 123 2.68 45 2.68 95 2.68
93 2.68 43 2.68 105 2.68 103 2.68
117 0.989 0.019 0.598- 97 2.67 37 2.67 1 2.67 46 2.67 122 2.68 129 2.68 84 2.68 12 2.68
124 2.68 130 2.68 85 2.68 14 2.68
118 0.797 0.058 0.430- 38 2.67 82 2.67 127 2.67 98 2.67 121 2.68 91 2.68 41 2.68 101 2.68
123 2.68 93 2.68 43 2.68 103 2.68
119 0.989 0.019 0.531- 99 2.67 39 2.67 2 2.67 47 2.67 122 2.68 129 2.68 84 2.68 12 2.68
120 2.68 128 2.68 83 2.68 10 2.68
120 0.797 0.058 0.497- 40 2.67 83 2.67 128 2.67 100 2.67 121 2.68 91 2.68 41 2.68 101 2.68
119 2.68 39 2.68 89 2.68 99 2.68
121 0.989 0.019 0.463- 101 2.67 41 2.67 3 2.67 48 2.67 120 2.68 118 2.68 128 2.68 127 2.68
83 2.68 82 2.68 10 2.68 8 2.68
122 0.797 0.058 0.565- 42 2.67 84 2.67 129 2.67 102 2.67 117 2.68 119 2.68 37 2.68 87 2.68
39 2.68 89 2.68 97 2.68 99 2.68
123 0.989 0.019 0.396- 103 2.67 43 2.67 4 2.67 49 2.67 116 2.68 126 2.68 81 2.68 6 2.68
118 2.68 127 2.68 82 2.68 8 2.68
124 0.797 0.058 0.632- 44 2.67 85 2.67 130 2.67 104 2.67 117 2.68 87 2.68 37 2.68 97 2.68
125 0.989 0.019 0.329- 105 2.67 45 2.67 5 2.67 50 2.67 116 2.68 126 2.68 81 2.68 6 2.68
171 2.95
126 0.028 0.212 0.362- 51 2.67 106 2.67 6 2.67 116 2.67 115 2.68 105 2.68 125 2.68 113 2.68
123 2.68 103 2.68 50 2.68 49 2.68
127 0.028 0.212 0.430- 53 2.67 108 2.67 8 2.67 118 2.67 111 2.68 101 2.68 121 2.68 48 2.68
103 2.68 113 2.68 123 2.68 49 2.68
128 0.028 0.212 0.497- 55 2.67 110 2.67 10 2.67 120 2.67 111 2.68 101 2.68 121 2.68 48 2.68
119 2.68 99 2.68 109 2.68 47 2.68
129 0.028 0.212 0.565- 57 2.67 112 2.67 12 2.67 122 2.67 97 2.68 117 2.68 107 2.68 109 2.68
119 2.68 99 2.68 46 2.68 47 2.68
130 0.028 0.212 0.632- 59 2.67 114 2.67 14 2.67 124 2.67 97 2.68 117 2.68 107 2.68 46 2.68
131 0.252 0.833 0.284- 5 2.75 211 2.77 181 2.77 206 2.77 176 2.77 15 2.95
132 0.252 0.833 0.228- 211 2.77 181 2.77 206 2.77 176 2.77 212 2.77 182 2.77 207 2.77 177 2.77
133 0.252 0.833 0.172- 212 2.77 182 2.77 207 2.77 177 2.77 213 2.77 183 2.77 208 2.77 178 2.77
134 0.252 0.833 0.115- 213 2.77 183 2.77 208 2.77 178 2.77 214 2.77 184 2.77 209 2.77 179 2.77
135 0.252 0.833 0.059- 215 2.77 185 2.77 214 2.77 184 2.77 210 2.77 180 2.77 209 2.77 179 2.77
136 0.585 0.833 0.284- 211 2.77 216 2.77 181 2.77 186 2.77 35 2.82
137 0.585 0.833 0.228- 211 2.77 216 2.77 181 2.77 186 2.77 212 2.77 217 2.77 182 2.77 187 2.77
138 0.585 0.833 0.172- 212 2.77 217 2.77 182 2.77 187 2.77 213 2.77 218 2.77 183 2.77 188 2.77
139 0.585 0.833 0.115- 213 2.77 218 2.77 183 2.77 188 2.77 214 2.77 219 2.77 184 2.77 189 2.77
140 0.585 0.833 0.059- 215 2.77 220 2.77 185 2.77 190 2.77 219 2.77 214 2.77 189 2.77 184 2.77
141 0.919 0.833 0.284- 216 2.77 186 2.77 206 2.77 176 2.77 45 2.95
142 0.919 0.833 0.228- 216 2.77 186 2.77 206 2.77 176 2.77 217 2.77 187 2.77 207 2.77 177 2.77
143 0.919 0.833 0.172- 217 2.77 187 2.77 207 2.77 177 2.77 218 2.77 188 2.77 208 2.77 178 2.77
144 0.919 0.833 0.115- 218 2.77 188 2.77 208 2.77 178 2.77 219 2.77 189 2.77 209 2.77 179 2.77
145 0.919 0.833 0.059- 220 2.77 190 2.77 219 2.77 189 2.77 210 2.77 180 2.77 209 2.77 179 2.77
146 0.252 0.500 0.284- 25 2.60 181 2.77 176 2.77 196 2.77 191 2.77
147 0.252 0.500 0.228- 181 2.77 176 2.77 196 2.77 191 2.77 182 2.77 177 2.77 197 2.77 192 2.77
148 0.252 0.500 0.172- 182 2.77 177 2.77 197 2.77 192 2.77 183 2.77 178 2.77 198 2.77 193 2.77
149 0.252 0.500 0.115- 183 2.77 178 2.77 198 2.77 193 2.77 184 2.77 179 2.77 199 2.77 194 2.77
150 0.252 0.500 0.059- 185 2.77 184 2.77 180 2.77 200 2.77 179 2.77 199 2.77 195 2.77 194 2.77
151 0.585 0.500 0.284- 70 2.67 181 2.77 186 2.77 196 2.77 201 2.77
152 0.585 0.500 0.228- 181 2.77 186 2.77 196 2.77 201 2.77 182 2.77 187 2.77 197 2.77 202 2.77
153 0.585 0.500 0.172- 182 2.77 187 2.77 197 2.77 202 2.77 183 2.77 188 2.77 198 2.77 203 2.77
154 0.585 0.500 0.115- 183 2.77 188 2.77 198 2.77 203 2.77 184 2.77 189 2.77 199 2.77 204 2.77
155 0.585 0.500 0.059- 185 2.77 190 2.77 189 2.77 184 2.77 200 2.77 205 2.77 204 2.77 199 2.77
156 0.919 0.500 0.284- 186 2.77 201 2.77 176 2.77 191 2.77 80 2.82
157 0.919 0.500 0.228- 186 2.77 201 2.77 176 2.77 191 2.77 187 2.77 202 2.77 177 2.77 192 2.77
158 0.919 0.500 0.172- 187 2.77 202 2.77 177 2.77 192 2.77 188 2.77 203 2.77 178 2.77 193 2.77
159 0.919 0.500 0.115- 188 2.77 203 2.77 178 2.77 193 2.77 189 2.77 204 2.77 179 2.77 194 2.77
160 0.919 0.500 0.059- 190 2.77 189 2.77 205 2.77 180 2.77 204 2.77 179 2.77 195 2.77 194 2.77
161 0.252 0.167 0.284- 50 2.52 211 2.77 206 2.77 196 2.77 191 2.77
162 0.252 0.167 0.228- 211 2.77 206 2.77 196 2.77 191 2.77 212 2.77 207 2.77 197 2.77 192 2.77
163 0.252 0.167 0.172- 212 2.77 207 2.77 197 2.77 192 2.77 213 2.77 208 2.77 198 2.77 193 2.77
164 0.252 0.167 0.115- 213 2.77 208 2.77 198 2.77 193 2.77 214 2.77 209 2.77 199 2.77 194 2.77
165 0.252 0.167 0.059- 215 2.77 214 2.77 210 2.77 200 2.77 209 2.77 199 2.77 195 2.77 194 2.77
166 0.585 0.167 0.284- 95 2.60 211 2.77 216 2.77 196 2.77 201 2.77
167 0.585 0.167 0.228- 211 2.77 216 2.77 196 2.77 201 2.77 212 2.77 217 2.77 197 2.77 202 2.77
168 0.585 0.167 0.172- 212 2.77 217 2.77 197 2.77 202 2.77 213 2.77 218 2.77 198 2.77 203 2.77
169 0.585 0.167 0.115- 213 2.77 218 2.77 198 2.77 203 2.77 214 2.77 219 2.77 199 2.77 204 2.77
170 0.585 0.167 0.059- 215 2.77 220 2.77 219 2.77 214 2.77 200 2.77 205 2.77 204 2.77 199 2.77
171 0.919 0.167 0.284- 105 2.75 216 2.77 206 2.77 201 2.77 191 2.77 125 2.95
172 0.919 0.167 0.228- 216 2.77 206 2.77 201 2.77 191 2.77 217 2.77 202 2.77 207 2.77 192 2.77
173 0.919 0.167 0.172- 217 2.77 207 2.77 202 2.77 192 2.77 218 2.77 203 2.77 208 2.77 193 2.77
174 0.919 0.167 0.115- 218 2.77 208 2.77 203 2.77 193 2.77 219 2.77 204 2.77 209 2.77 194 2.77
175 0.919 0.167 0.059- 220 2.77 219 2.77 205 2.77 210 2.77 209 2.77 204 2.77 195 2.77 194 2.77
176 0.085 0.667 0.256- 147 2.77 157 2.77 132 2.77 142 2.77 146 2.77 156 2.77 131 2.77 141 2.77
177 3.18 191 3.21 186 3.21 181 3.21 206 3.21
177 0.085 0.667 0.200- 148 2.77 158 2.77 133 2.77 143 2.77 147 2.77 157 2.77 132 2.77 142 2.77
176 3.18 178 3.18 192 3.21 187 3.21 182 3.21 207 3.21
178 0.085 0.667 0.143- 149 2.77 159 2.77 134 2.77 144 2.77 148 2.77 158 2.77 133 2.77 143 2.77
177 3.18 179 3.18 193 3.21 188 3.21 183 3.21 208 3.21
179 0.085 0.667 0.087- 150 2.77 160 2.77 135 2.77 145 2.77 149 2.77 159 2.77 134 2.77 144 2.77
180 3.18 178 3.18 194 3.21 189 3.21 184 3.21 209 3.21
180 0.085 0.667 0.031- 150 2.77 160 2.77 135 2.77 145 2.77 179 3.18 195 3.21 190 3.21 185 3.21
210 3.21
181 0.419 0.667 0.256- 147 2.77 152 2.77 132 2.77 137 2.77 146 2.77 151 2.77 131 2.77 136 2.77
182 3.18 196 3.21 176 3.21 186 3.21 211 3.21
182 0.419 0.667 0.200- 148 2.77 153 2.77 133 2.77 138 2.77 147 2.77 152 2.77 132 2.77 137 2.77
181 3.18 183 3.18 197 3.21 177 3.21 187 3.21 212 3.21
183 0.419 0.667 0.143- 149 2.77 154 2.77 134 2.77 139 2.77 148 2.77 153 2.77 133 2.77 138 2.77
182 3.18 184 3.18 198 3.21 178 3.21 188 3.21 213 3.21
184 0.419 0.667 0.087- 150 2.77 155 2.77 135 2.77 140 2.77 149 2.77 154 2.77 134 2.77 139 2.77
185 3.18 183 3.18 199 3.21 179 3.21 189 3.21 214 3.21
185 0.419 0.667 0.031- 150 2.77 155 2.77 135 2.77 140 2.77 184 3.18 200 3.21 180 3.21 190 3.21
215 3.21
186 0.752 0.667 0.256- 157 2.77 152 2.77 142 2.77 137 2.77 156 2.77 151 2.77 141 2.77 136 2.77
187 3.18 201 3.21 176 3.21 181 3.21 216 3.21
187 0.752 0.667 0.200- 158 2.77 153 2.77 143 2.77 138 2.77 157 2.77 152 2.77 142 2.77 137 2.77
186 3.18 188 3.18 202 3.21 177 3.21 182 3.21 217 3.21
188 0.752 0.667 0.143- 159 2.77 154 2.77 144 2.77 139 2.77 158 2.77 153 2.77 143 2.77 138 2.77
187 3.18 189 3.18 203 3.21 178 3.21 183 3.21 218 3.21
189 0.752 0.667 0.087- 160 2.77 155 2.77 145 2.77 140 2.77 159 2.77 154 2.77 144 2.77 139 2.77
190 3.18 188 3.18 204 3.21 179 3.21 184 3.21 219 3.21
190 0.752 0.667 0.031- 160 2.77 155 2.77 145 2.77 140 2.77 189 3.18 205 3.21 180 3.21 185 3.21
220 3.21
191 0.085 0.333 0.256- 147 2.77 157 2.77 162 2.77 172 2.77 146 2.77 156 2.77 161 2.77 171 2.77
192 3.18 176 3.21 196 3.21 201 3.21 206 3.21
192 0.085 0.333 0.200- 148 2.77 158 2.77 163 2.77 173 2.77 147 2.77 157 2.77 162 2.77 172 2.77
191 3.18 193 3.18 177 3.21 197 3.21 202 3.21 207 3.21
193 0.085 0.333 0.143- 149 2.77 159 2.77 164 2.77 174 2.77 148 2.77 158 2.77 163 2.77 173 2.77
192 3.18 194 3.18 178 3.21 198 3.21 203 3.21 208 3.21
194 0.085 0.333 0.087- 150 2.77 160 2.77 165 2.77 175 2.77 149 2.77 159 2.77 164 2.77 174 2.77
195 3.18 193 3.18 179 3.21 199 3.21 204 3.21 209 3.21
195 0.085 0.333 0.031- 150 2.77 160 2.77 165 2.77 175 2.77 194 3.18 180 3.21 200 3.21 205 3.21
210 3.21
196 0.419 0.333 0.256- 147 2.77 162 2.77 152 2.77 167 2.77 146 2.77 161 2.77 151 2.77 166 2.77
197 3.18 181 3.21 191 3.21 211 3.21 201 3.21
197 0.419 0.333 0.200- 148 2.77 163 2.77 153 2.77 168 2.77 147 2.77 162 2.77 152 2.77 167 2.77
196 3.18 198 3.18 182 3.21 192 3.21 212 3.21 202 3.21
198 0.419 0.333 0.143- 149 2.77 164 2.77 154 2.77 169 2.77 148 2.77 163 2.77 153 2.77 168 2.77
197 3.18 199 3.18 183 3.21 193 3.21 213 3.21 203 3.21
199 0.419 0.333 0.087- 150 2.77 165 2.77 155 2.77 170 2.77 149 2.77 164 2.77 154 2.77 169 2.77
200 3.18 198 3.18 184 3.21 194 3.21 214 3.21 204 3.21
200 0.419 0.333 0.031- 150 2.77 165 2.77 155 2.77 170 2.77 199 3.18 185 3.21 195 3.21 215 3.21
205 3.21
201 0.752 0.333 0.256- 157 2.77 172 2.77 152 2.77 167 2.77 156 2.77 171 2.77 151 2.77 166 2.77
202 3.18 186 3.21 191 3.21 216 3.21 196 3.21
202 0.752 0.333 0.200- 158 2.77 173 2.77 153 2.77 168 2.77 157 2.77 172 2.77 152 2.77 167 2.77
201 3.18 203 3.18 187 3.21 192 3.21 217 3.21 197 3.21
203 0.752 0.333 0.143- 159 2.77 174 2.77 154 2.77 169 2.77 158 2.77 173 2.77 153 2.77 168 2.77
202 3.18 204 3.18 188 3.21 193 3.21 218 3.21 198 3.21
204 0.752 0.333 0.087- 160 2.77 175 2.77 155 2.77 170 2.77 159 2.77 174 2.77 154 2.77 169 2.77
205 3.18 203 3.18 189 3.21 194 3.21 219 3.21 199 3.21
205 0.752 0.333 0.031- 160 2.77 175 2.77 155 2.77 170 2.77 204 3.18 190 3.21 195 3.21 220 3.21
200 3.21
206 0.085 0.000 0.256- 162 2.77 172 2.77 132 2.77 142 2.77 161 2.77 171 2.77 131 2.77 141 2.77
207 3.18 191 3.21 211 3.21 216 3.21 176 3.21
207 0.085 0.000 0.200- 163 2.77 173 2.77 133 2.77 143 2.77 162 2.77 172 2.77 132 2.77 142 2.77
206 3.18 208 3.18 192 3.21 212 3.21 217 3.21 177 3.21
208 0.085 0.000 0.143- 164 2.77 174 2.77 134 2.77 144 2.77 163 2.77 173 2.77 133 2.77 143 2.77
207 3.18 209 3.18 193 3.21 213 3.21 218 3.21 178 3.21
209 0.085 0.000 0.087- 165 2.77 175 2.77 135 2.77 145 2.77 164 2.77 174 2.77 134 2.77 144 2.77
210 3.18 208 3.18 194 3.21 214 3.21 219 3.21 179 3.21
210 0.085 0.000 0.031- 165 2.77 175 2.77 135 2.77 145 2.77 209 3.18 195 3.21 215 3.21 220 3.21
180 3.21
211 0.419 0.000 0.256- 162 2.77 167 2.77 132 2.77 137 2.77 161 2.77 166 2.77 131 2.77 136 2.77
212 3.18 206 3.21 196 3.21 216 3.21 181 3.21
212 0.419 0.000 0.200- 163 2.77 168 2.77 133 2.77 138 2.77 162 2.77 167 2.77 132 2.77 137 2.77
211 3.18 213 3.18 197 3.21 207 3.21 217 3.21 182 3.21
213 0.419 0.000 0.143- 164 2.77 169 2.77 134 2.77 139 2.77 163 2.77 168 2.77 133 2.77 138 2.77
212 3.18 214 3.18 198 3.21 208 3.21 218 3.21 183 3.21
214 0.419 0.000 0.087- 165 2.77 170 2.77 135 2.77 140 2.77 164 2.77 169 2.77 134 2.77 139 2.77
215 3.18 213 3.18 199 3.21 209 3.21 219 3.21 184 3.21
215 0.419 0.000 0.031- 165 2.77 170 2.77 135 2.77 140 2.77 214 3.18 210 3.21 200 3.21 220 3.21
185 3.21
216 0.752 0.000 0.256- 172 2.77 167 2.77 142 2.77 137 2.77 171 2.77 166 2.77 141 2.77 136 2.77
217 3.18 206 3.21 201 3.21 211 3.21 186 3.21
217 0.752 0.000 0.200- 173 2.77 168 2.77 143 2.77 138 2.77 172 2.77 167 2.77 142 2.77 137 2.77
216 3.18 218 3.18 202 3.21 207 3.21 212 3.21 187 3.21
218 0.752 0.000 0.143- 174 2.77 169 2.77 144 2.77 139 2.77 173 2.77 168 2.77 143 2.77 138 2.77
217 3.18 219 3.18 203 3.21 208 3.21 213 3.21 188 3.21
219 0.752 0.000 0.087- 175 2.77 170 2.77 145 2.77 140 2.77 174 2.77 169 2.77 144 2.77 139 2.77
220 3.18 218 3.18 204 3.21 209 3.21 214 3.21 189 3.21
220 0.752 0.000 0.031- 175 2.77 170 2.77 145 2.77 140 2.77 219 3.18 210 3.21 205 3.21 215 3.21
190 3.21
221 0.528 0.500 0.482- 65 0.95 66 1.82
LATTYP: Found a simple tetragonal cell.
ALAT = 9.6240200000
C/A-ratio = 5.8647010293
Lattice vectors:
A1 = ( 9.6240200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.6240200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 56.4420000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 5227.7574
direct lattice vectors reciprocal lattice vectors
9.624020000 0.000000000 0.000000000 0.103906683 0.000000000 0.000000000
0.000000000 9.624020000 0.000000000 0.000000000 0.103906683 0.000000000
0.000000000 0.000000000 56.442000000 0.000000000 0.000000000 0.017717303
length of vectors
9.624020000 9.624020000 56.442000000 0.103906683 0.103906683 0.017717303
position of ions in fractional coordinates (direct lattice)
0.143138100 0.788461540 0.598234790
0.143138100 0.788461540 0.530854030
0.143138100 0.788461540 0.463473260
0.143138100 0.788461540 0.396092490
0.143138100 0.788461540 0.328711730
0.181599640 0.980769230 0.362402110
0.373907330 0.942307690 0.598234790
0.181599640 0.980769230 0.429782880
0.373907330 0.942307690 0.530854030
0.181599640 0.980769230 0.497163640
0.373907330 0.942307690 0.463473260
0.181599640 0.980769230 0.564544410
0.373907330 0.942307690 0.396092490
0.181599640 0.980769230 0.631925180
0.373907330 0.942307690 0.328711730
0.104676560 0.596153840 0.362402110
0.296984250 0.557692300 0.598234790
0.104676560 0.596153840 0.429782880
0.296984250 0.557692300 0.530854030
0.104676560 0.596153840 0.497163640
0.296984250 0.557692300 0.463473260
0.104676560 0.596153840 0.564544410
0.296984250 0.557692300 0.396092490
0.104676560 0.596153840 0.631925180
0.296984250 0.557692300 0.328711730
0.335445790 0.750000000 0.362402110
0.527753480 0.711538460 0.598234790
0.335445790 0.750000000 0.429782880
0.527753480 0.711538460 0.530854030
0.335445790 0.750000000 0.497163640
0.527753480 0.711538460 0.463473260
0.335445790 0.750000000 0.564544410
0.527753480 0.711538460 0.396092490
0.335445790 0.750000000 0.631925180
0.527753480 0.711538460 0.328711730
0.566215020 0.903846150 0.362402110
0.758522710 0.865384610 0.598234790
0.566215020 0.903846150 0.429782880
0.758522710 0.865384610 0.530854030
0.566215020 0.903846150 0.497163640
0.758522710 0.865384610 0.463473260
0.566215020 0.903846150 0.564544410
0.758522710 0.865384610 0.396092490
0.566215020 0.903846150 0.631925180
0.758522710 0.865384610 0.328711730
0.220061180 0.173076920 0.598234790
0.220061180 0.173076920 0.530854030
0.220061180 0.173076920 0.463473260
0.220061180 0.173076920 0.396092490
0.220061180 0.173076920 0.328711730
0.258522710 0.365384610 0.362402110
0.450830410 0.326923070 0.598234790
0.258522710 0.365384610 0.429782880
0.450830410 0.326923070 0.530854030
0.258522710 0.365384610 0.497163640
0.450830410 0.326923070 0.463473260
0.258522710 0.365384610 0.564544410
0.450830410 0.326923070 0.396092490
0.258522710 0.365384610 0.631925180
0.450830410 0.326923070 0.328711730
0.489291940 0.519230770 0.362402110
0.681599640 0.480769230 0.598234790
0.489291940 0.519230770 0.429782880
0.681599640 0.480769230 0.530854030
0.489291940 0.519230770 0.497163640
0.681599640 0.480769230 0.463473260
0.489291940 0.519230770 0.564544410
0.681599640 0.480769230 0.396092490
0.489291940 0.519230770 0.631925180
0.681599640 0.480769230 0.328711730
0.720061180 0.673076920 0.362402110
0.912368870 0.634615380 0.598234790
0.720061180 0.673076920 0.429782880
0.912368870 0.634615380 0.530854030
0.720061180 0.673076920 0.497163640
0.912368870 0.634615380 0.463473260
0.720061180 0.673076920 0.564544410
0.912368870 0.634615380 0.396092490
0.720061180 0.673076920 0.631925180
0.912368870 0.634615380 0.328711730
0.950830410 0.826923070 0.362402110
0.950830410 0.826923070 0.429782880
0.950830410 0.826923070 0.497163640
0.950830410 0.826923070 0.564544410
0.950830410 0.826923070 0.631925180
0.412368870 0.134615380 0.362402110
0.604676560 0.096153840 0.598234790
0.412368870 0.134615380 0.429782880
0.604676560 0.096153840 0.530854030
0.412368870 0.134615380 0.497163640
0.604676560 0.096153840 0.463473260
0.412368870 0.134615380 0.564544410
0.604676560 0.096153840 0.396092490
0.412368870 0.134615380 0.631925180
0.604676560 0.096153840 0.328711730
0.643138100 0.288461540 0.362402110
0.835445790 0.250000000 0.598234790
0.643138100 0.288461540 0.429782880
0.835445790 0.250000000 0.530854030
0.643138100 0.288461540 0.497163640
0.835445790 0.250000000 0.463473260
0.643138100 0.288461540 0.564544410
0.835445790 0.250000000 0.396092490
0.643138100 0.288461540 0.631925180
0.835445790 0.250000000 0.328711730
0.873907330 0.442307690 0.362402110
0.066215020 0.403846150 0.598234790
0.873907330 0.442307690 0.429782880
0.066215020 0.403846150 0.530854030
0.873907330 0.442307690 0.497163640
0.066215020 0.403846150 0.463473260
0.873907330 0.442307690 0.564544410
0.066215020 0.403846150 0.396092490
0.873907330 0.442307690 0.631925180
0.066215020 0.403846150 0.328711730
0.796984250 0.057692300 0.362402110
0.989291940 0.019230770 0.598234790
0.796984250 0.057692300 0.429782880
0.989291940 0.019230770 0.530854030
0.796984250 0.057692300 0.497163640
0.989291940 0.019230770 0.463473260
0.796984250 0.057692300 0.564544410
0.989291940 0.019230770 0.396092490
0.796984250 0.057692300 0.631925180
0.989291940 0.019230770 0.328711730
0.027753480 0.211538460 0.362402110
0.027753480 0.211538460 0.429782880
0.027753480 0.211538460 0.497163640
0.027753480 0.211538460 0.564544410
0.027753480 0.211538460 0.631925180
0.252112460 0.833333330 0.284418430
0.252112460 0.833333330 0.228006460
0.252112460 0.833333330 0.171594490
0.252112460 0.833333330 0.115182520
0.252112460 0.833333330 0.058770550
0.585445790 0.833333330 0.284418430
0.585445790 0.833333330 0.228006460
0.585445790 0.833333330 0.171594490
0.585445790 0.833333330 0.115182520
0.585445790 0.833333330 0.058770550
0.918779120 0.833333330 0.284418430
0.918779120 0.833333330 0.228006460
0.918779120 0.833333330 0.171594490
0.918779120 0.833333330 0.115182520
0.918779120 0.833333330 0.058770550
0.252112460 0.500000000 0.284418430
0.252112460 0.500000000 0.228006460
0.252112460 0.500000000 0.171594490
0.252112460 0.500000000 0.115182520
0.252112460 0.500000000 0.058770550
0.585445790 0.500000000 0.284418430
0.585445790 0.500000000 0.228006460
0.585445790 0.500000000 0.171594490
0.585445790 0.500000000 0.115182520
0.585445790 0.500000000 0.058770550
0.918779120 0.500000000 0.284418430
0.918779120 0.500000000 0.228006460
0.918779120 0.500000000 0.171594490
0.918779120 0.500000000 0.115182520
0.918779120 0.500000000 0.058770550
0.252112460 0.166666660 0.284418430
0.252112460 0.166666660 0.228006460
0.252112460 0.166666660 0.171594490
0.252112460 0.166666660 0.115182520
0.252112460 0.166666660 0.058770550
0.585445790 0.166666660 0.284418430
0.585445790 0.166666660 0.228006460
0.585445790 0.166666660 0.171594490
0.585445790 0.166666660 0.115182520
0.585445790 0.166666660 0.058770550
0.918779120 0.166666660 0.284418430
0.918779120 0.166666660 0.228006460
0.918779120 0.166666660 0.171594490
0.918779120 0.166666660 0.115182520
0.918779120 0.166666660 0.058770550
0.085445790 0.666666660 0.256212440
0.085445790 0.666666660 0.199800470
0.085445790 0.666666660 0.143388500
0.085445790 0.666666660 0.086976530
0.085445790 0.666666660 0.030564570
0.418779120 0.666666660 0.256212440
0.418779120 0.666666660 0.199800470
0.418779120 0.666666660 0.143388500
0.418779120 0.666666660 0.086976530
0.418779120 0.666666660 0.030564570
0.752112460 0.666666660 0.256212440
0.752112460 0.666666660 0.199800470
0.752112460 0.666666660 0.143388500
0.752112460 0.666666660 0.086976530
0.752112460 0.666666660 0.030564570
0.085445790 0.333333330 0.256212440
0.085445790 0.333333330 0.199800470
0.085445790 0.333333330 0.143388500
0.085445790 0.333333330 0.086976530
0.085445790 0.333333330 0.030564570
0.418779120 0.333333330 0.256212440
0.418779120 0.333333330 0.199800470
0.418779120 0.333333330 0.143388500
0.418779120 0.333333330 0.086976530
0.418779120 0.333333330 0.030564570
0.752112460 0.333333330 0.256212440
0.752112460 0.333333330 0.199800470
0.752112460 0.333333330 0.143388500
0.752112460 0.333333330 0.086976530
0.752112460 0.333333330 0.030564570
0.085445790 0.000000000 0.256212440
0.085445790 0.000000000 0.199800470
0.085445790 0.000000000 0.143388500
0.085445790 0.000000000 0.086976530
0.085445790 0.000000000 0.030564570
0.418779120 0.000000000 0.256212440
0.418779120 0.000000000 0.199800470
0.418779120 0.000000000 0.143388500
0.418779120 0.000000000 0.086976530
0.418779120 0.000000000 0.030564570
0.752112460 0.000000000 0.256212440
0.752112460 0.000000000 0.199800470
0.752112460 0.000000000 0.143388500
0.752112460 0.000000000 0.086976530
0.752112460 0.000000000 0.030564570
0.528387500 0.499999930 0.482118790
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.051953342 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.051953342 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.017717303 0.000000000 0.000000000 1.000000000
Length of vectors
0.051953342 0.051953342 0.017717303
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.051953 0.000000 0.000000 1.000000
0.000000 0.051953 0.000000 1.000000
0.051953 0.051953 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 1900
number of dos NEDOS = 301 number of ions NIONS = 221
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 384000
max r-space proj IRMAX = 1732 max aug-charges IRDMAX= 3645
dimension x,y,z NGX = 40 NGY = 40 NGZ = 240
dimension x,y,z NGXF= 80 NGYF= 80 NGZF= 480
support grid NGXF= 80 NGYF= 80 NGZF= 480
ions per type = 130 45 45 1
NGX,Y,Z is equivalent to a cutoff of 6.91, 6.91, 7.07 a.u.
NGXF,Y,Z is equivalent to a cutoff of 13.82, 13.82, 14.14 a.u.
SYSTEM = H atom within Rh surface Rh/RuNB (2+1.5)
POSCAR = H atom within Rh surface Rh/RuNB (2+1.5)
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 293.2 eV 21.55 Ry 4.64 a.u. 13.44 13.44 78.81*2*pi/ulx,y,z
ENINI = 293.2 initial cutoff
ENAUG = 455.7 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 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= -0.212E-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 = 102.91101.07 92.91 1.00
Ionic Valenz
ZVAL = 15.00 14.00 13.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.25 1.25 1.34 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 3166.0000 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.13E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 23.66 159.63
Fermi-wavevector in a.u.,A,eV,Ry = 1.385075 2.617412 26.101866 1.918433
Thomas-Fermi vector in A = 2.509519
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
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| One of the lattice vectors is very long (>50 A), but AMIN is rather |
| large. This can spoil convergence since charge sloshing might occur |
| along the long lattice vector. If problems with convergence are |
| observed, try to decrease AMIN to a smaller value (e.g. 0.01). |
| Note: This warning only applies if the self-consistency cycle is |
| used. |
| |
-----------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
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 317
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 : 293.24
volume of cell : 5227.76
direct lattice vectors reciprocal lattice vectors
9.624020000 0.000000000 0.000000000 0.103906683 0.000000000 0.000000000
0.000000000 9.624020000 0.000000000 0.000000000 0.103906683 0.000000000
0.000000000 0.000000000 56.442000000 0.000000000 0.000000000 0.017717303
length of vectors
9.624020000 9.624020000 56.442000000 0.103906683 0.103906683 0.017717303
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05195334 0.00000000 0.00000000 0.250
0.00000000 0.05195334 0.00000000 0.250
0.05195334 0.05195334 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)
0.14313810 0.78846154 0.59823479
0.14313810 0.78846154 0.53085403
0.14313810 0.78846154 0.46347326
0.14313810 0.78846154 0.39609249
0.14313810 0.78846154 0.32871173
0.18159964 0.98076923 0.36240211
0.37390733 0.94230769 0.59823479
0.18159964 0.98076923 0.42978288
0.37390733 0.94230769 0.53085403
0.18159964 0.98076923 0.49716364
0.37390733 0.94230769 0.46347326
0.18159964 0.98076923 0.56454441
0.37390733 0.94230769 0.39609249
0.18159964 0.98076923 0.63192518
0.37390733 0.94230769 0.32871173
0.10467656 0.59615384 0.36240211
0.29698425 0.55769230 0.59823479
0.10467656 0.59615384 0.42978288
0.29698425 0.55769230 0.53085403
0.10467656 0.59615384 0.49716364
0.29698425 0.55769230 0.46347326
0.10467656 0.59615384 0.56454441
0.29698425 0.55769230 0.39609249
0.10467656 0.59615384 0.63192518
0.29698425 0.55769230 0.32871173
0.33544579 0.75000000 0.36240211
0.52775348 0.71153846 0.59823479
0.33544579 0.75000000 0.42978288
0.52775348 0.71153846 0.53085403
0.33544579 0.75000000 0.49716364
0.52775348 0.71153846 0.46347326
0.33544579 0.75000000 0.56454441
0.52775348 0.71153846 0.39609249
0.33544579 0.75000000 0.63192518
0.52775348 0.71153846 0.32871173
0.56621502 0.90384615 0.36240211
0.75852271 0.86538461 0.59823479
0.56621502 0.90384615 0.42978288
0.75852271 0.86538461 0.53085403
0.56621502 0.90384615 0.49716364
0.75852271 0.86538461 0.46347326
0.56621502 0.90384615 0.56454441
0.75852271 0.86538461 0.39609249
0.56621502 0.90384615 0.63192518
0.75852271 0.86538461 0.32871173
0.22006118 0.17307692 0.59823479
0.22006118 0.17307692 0.53085403
0.22006118 0.17307692 0.46347326
0.22006118 0.17307692 0.39609249
0.22006118 0.17307692 0.32871173
0.25852271 0.36538461 0.36240211
0.45083041 0.32692307 0.59823479
0.25852271 0.36538461 0.42978288
0.45083041 0.32692307 0.53085403
0.25852271 0.36538461 0.49716364
0.45083041 0.32692307 0.46347326
0.25852271 0.36538461 0.56454441
0.45083041 0.32692307 0.39609249
0.25852271 0.36538461 0.63192518
0.45083041 0.32692307 0.32871173
0.48929194 0.51923077 0.36240211
0.68159964 0.48076923 0.59823479
0.48929194 0.51923077 0.42978288
0.68159964 0.48076923 0.53085403
0.48929194 0.51923077 0.49716364
0.68159964 0.48076923 0.46347326
0.48929194 0.51923077 0.56454441
0.68159964 0.48076923 0.39609249
0.48929194 0.51923077 0.63192518
0.68159964 0.48076923 0.32871173
0.72006118 0.67307692 0.36240211
0.91236887 0.63461538 0.59823479
0.72006118 0.67307692 0.42978288
0.91236887 0.63461538 0.53085403
0.72006118 0.67307692 0.49716364
0.91236887 0.63461538 0.46347326
0.72006118 0.67307692 0.56454441
0.91236887 0.63461538 0.39609249
0.72006118 0.67307692 0.63192518
0.91236887 0.63461538 0.32871173
0.95083041 0.82692307 0.36240211
0.95083041 0.82692307 0.42978288
0.95083041 0.82692307 0.49716364
0.95083041 0.82692307 0.56454441
0.95083041 0.82692307 0.63192518
0.41236887 0.13461538 0.36240211
0.60467656 0.09615384 0.59823479
0.41236887 0.13461538 0.42978288
0.60467656 0.09615384 0.53085403
0.41236887 0.13461538 0.49716364
0.60467656 0.09615384 0.46347326
0.41236887 0.13461538 0.56454441
0.60467656 0.09615384 0.39609249
0.41236887 0.13461538 0.63192518
0.60467656 0.09615384 0.32871173
0.64313810 0.28846154 0.36240211
0.83544579 0.25000000 0.59823479
0.64313810 0.28846154 0.42978288
0.83544579 0.25000000 0.53085403
0.64313810 0.28846154 0.49716364
0.83544579 0.25000000 0.46347326
0.64313810 0.28846154 0.56454441
0.83544579 0.25000000 0.39609249
0.64313810 0.28846154 0.63192518
0.83544579 0.25000000 0.32871173
0.87390733 0.44230769 0.36240211
0.06621502 0.40384615 0.59823479
0.87390733 0.44230769 0.42978288
0.06621502 0.40384615 0.53085403
0.87390733 0.44230769 0.49716364
0.06621502 0.40384615 0.46347326
0.87390733 0.44230769 0.56454441
0.06621502 0.40384615 0.39609249
0.87390733 0.44230769 0.63192518
0.06621502 0.40384615 0.32871173
0.79698425 0.05769230 0.36240211
0.98929194 0.01923077 0.59823479
0.79698425 0.05769230 0.42978288
0.98929194 0.01923077 0.53085403
0.79698425 0.05769230 0.49716364
0.98929194 0.01923077 0.46347326
0.79698425 0.05769230 0.56454441
0.98929194 0.01923077 0.39609249
0.79698425 0.05769230 0.63192518
0.98929194 0.01923077 0.32871173
0.02775348 0.21153846 0.36240211
0.02775348 0.21153846 0.42978288
0.02775348 0.21153846 0.49716364
0.02775348 0.21153846 0.56454441
0.02775348 0.21153846 0.63192518
0.25211246 0.83333333 0.28441843
0.25211246 0.83333333 0.22800646
0.25211246 0.83333333 0.17159449
0.25211246 0.83333333 0.11518252
0.25211246 0.83333333 0.05877055
0.58544579 0.83333333 0.28441843
0.58544579 0.83333333 0.22800646
0.58544579 0.83333333 0.17159449
0.58544579 0.83333333 0.11518252
0.58544579 0.83333333 0.05877055
0.91877912 0.83333333 0.28441843
0.91877912 0.83333333 0.22800646
0.91877912 0.83333333 0.17159449
0.91877912 0.83333333 0.11518252
0.91877912 0.83333333 0.05877055
0.25211246 0.50000000 0.28441843
0.25211246 0.50000000 0.22800646
0.25211246 0.50000000 0.17159449
0.25211246 0.50000000 0.11518252
0.25211246 0.50000000 0.05877055
0.58544579 0.50000000 0.28441843
0.58544579 0.50000000 0.22800646
0.58544579 0.50000000 0.17159449
0.58544579 0.50000000 0.11518252
0.58544579 0.50000000 0.05877055
0.91877912 0.50000000 0.28441843
0.91877912 0.50000000 0.22800646
0.91877912 0.50000000 0.17159449
0.91877912 0.50000000 0.11518252
0.91877912 0.50000000 0.05877055
0.25211246 0.16666666 0.28441843
0.25211246 0.16666666 0.22800646
0.25211246 0.16666666 0.17159449
0.25211246 0.16666666 0.11518252
0.25211246 0.16666666 0.05877055
0.58544579 0.16666666 0.28441843
0.58544579 0.16666666 0.22800646
0.58544579 0.16666666 0.17159449
0.58544579 0.16666666 0.11518252
0.58544579 0.16666666 0.05877055
0.91877912 0.16666666 0.28441843
0.91877912 0.16666666 0.22800646
0.91877912 0.16666666 0.17159449
0.91877912 0.16666666 0.11518252
0.91877912 0.16666666 0.05877055
0.08544579 0.66666666 0.25621244
0.08544579 0.66666666 0.19980047
0.08544579 0.66666666 0.14338850
0.08544579 0.66666666 0.08697653
0.08544579 0.66666666 0.03056457
0.41877912 0.66666666 0.25621244
0.41877912 0.66666666 0.19980047
0.41877912 0.66666666 0.14338850
0.41877912 0.66666666 0.08697653
0.41877912 0.66666666 0.03056457
0.75211246 0.66666666 0.25621244
0.75211246 0.66666666 0.19980047
0.75211246 0.66666666 0.14338850
0.75211246 0.66666666 0.08697653
0.75211246 0.66666666 0.03056457
0.08544579 0.33333333 0.25621244
0.08544579 0.33333333 0.19980047
0.08544579 0.33333333 0.14338850
0.08544579 0.33333333 0.08697653
0.08544579 0.33333333 0.03056457
0.41877912 0.33333333 0.25621244
0.41877912 0.33333333 0.19980047
0.41877912 0.33333333 0.14338850
0.41877912 0.33333333 0.08697653
0.41877912 0.33333333 0.03056457
0.75211246 0.33333333 0.25621244
0.75211246 0.33333333 0.19980047
0.75211246 0.33333333 0.14338850
0.75211246 0.33333333 0.08697653
0.75211246 0.33333333 0.03056457
0.08544579 0.00000000 0.25621244
0.08544579 0.00000000 0.19980047
0.08544579 0.00000000 0.14338850
0.08544579 0.00000000 0.08697653
0.08544579 0.00000000 0.03056457
0.41877912 0.00000000 0.25621244
0.41877912 0.00000000 0.19980047
0.41877912 0.00000000 0.14338850
0.41877912 0.00000000 0.08697653
0.41877912 0.00000000 0.03056457
0.75211246 0.00000000 0.25621244
0.75211246 0.00000000 0.19980047
0.75211246 0.00000000 0.14338850
0.75211246 0.00000000 0.08697653
0.75211246 0.00000000 0.03056457
0.52838750 0.49999993 0.48211879
position of ions in cartesian coordinates (Angst):
1.37756394 7.58816963 33.76556802
1.37756394 7.58816963 29.96246316
1.37756394 7.58816963 26.15935774
1.37756394 7.58816963 22.35625232
1.37756394 7.58816963 18.55314746
1.74771857 9.43894268 20.45469989
3.59849162 9.06878805 33.76556802
1.74771857 9.43894268 24.25780531
3.59849162 9.06878805 29.96246316
1.74771857 9.43894268 28.06091017
3.59849162 9.06878805 26.15935774
1.74771857 9.43894268 31.86401559
3.59849162 9.06878805 22.35625232
1.74771857 9.43894268 35.66712101
3.59849162 9.06878805 18.55314746
1.00740931 5.73739648 20.45469989
2.85818236 5.36724185 33.76556802
1.00740931 5.73739648 24.25780531
2.85818236 5.36724185 29.96246316
1.00740931 5.73739648 28.06091017
2.85818236 5.36724185 26.15935774
1.00740931 5.73739648 31.86401559
2.85818236 5.36724185 22.35625232
1.00740931 5.73739648 35.66712101
2.85818236 5.36724185 18.55314746
3.22833699 7.21801500 20.45469989
5.07911005 6.84786037 33.76556802
3.22833699 7.21801500 24.25780531
5.07911005 6.84786037 29.96246316
3.22833699 7.21801500 28.06091017
5.07911005 6.84786037 26.15935774
3.22833699 7.21801500 31.86401559
5.07911005 6.84786037 22.35625232
3.22833699 7.21801500 35.66712101
5.07911005 6.84786037 18.55314746
5.44926468 8.69863342 20.45469989
7.30003773 8.32847879 33.76556802
5.44926468 8.69863342 24.25780531
7.30003773 8.32847879 29.96246316
5.44926468 8.69863342 28.06091017
7.30003773 8.32847879 26.15935774
5.44926468 8.69863342 31.86401559
7.30003773 8.32847879 22.35625232
5.44926468 8.69863342 35.66712101
7.30003773 8.32847879 18.55314746
2.11787320 1.66569574 33.76556802
2.11787320 1.66569574 29.96246316
2.11787320 1.66569574 26.15935774
2.11787320 1.66569574 22.35625232
2.11787320 1.66569574 18.55314746
2.48802773 3.51646879 20.45469989
4.33880088 3.14631416 33.76556802
2.48802773 3.51646879 24.25780531
4.33880088 3.14631416 29.96246316
2.48802773 3.51646879 28.06091017
4.33880088 3.14631416 26.15935774
2.48802773 3.51646879 31.86401559
4.33880088 3.14631416 22.35625232
2.48802773 3.51646879 35.66712101
4.33880088 3.14631416 18.55314746
4.70895542 4.99708732 20.45469989
6.55972857 4.62693268 33.76556802
4.70895542 4.99708732 24.25780531
6.55972857 4.62693268 29.96246316
4.70895542 4.99708732 28.06091017
6.55972857 4.62693268 26.15935774
4.70895542 4.99708732 31.86401559
6.55972857 4.62693268 22.35625232
4.70895542 4.99708732 35.66712101
6.55972857 4.62693268 18.55314746
6.92988320 6.47770574 20.45469989
8.78065625 6.10755111 33.76556802
6.92988320 6.47770574 24.25780531
8.78065625 6.10755111 29.96246316
6.92988320 6.47770574 28.06091017
8.78065625 6.10755111 26.15935774
6.92988320 6.47770574 31.86401559
8.78065625 6.10755111 22.35625232
6.92988320 6.47770574 35.66712101
8.78065625 6.10755111 18.55314746
9.15081088 7.95832416 20.45469989
9.15081088 7.95832416 24.25780531
9.15081088 7.95832416 28.06091017
9.15081088 7.95832416 31.86401559
9.15081088 7.95832416 35.66712101
3.96864625 1.29554111 20.45469989
5.81941931 0.92538648 33.76556802
3.96864625 1.29554111 24.25780531
5.81941931 0.92538648 29.96246316
3.96864625 1.29554111 28.06091017
5.81941931 0.92538648 26.15935774
3.96864625 1.29554111 31.86401559
5.81941931 0.92538648 22.35625232
3.96864625 1.29554111 35.66712101
5.81941931 0.92538648 18.55314746
6.18957394 2.77615963 20.45469989
8.04034699 2.40600500 33.76556802
6.18957394 2.77615963 24.25780531
8.04034699 2.40600500 29.96246316
6.18957394 2.77615963 28.06091017
8.04034699 2.40600500 26.15935774
6.18957394 2.77615963 31.86401559
8.04034699 2.40600500 22.35625232
6.18957394 2.77615963 35.66712101
8.04034699 2.40600500 18.55314746
8.41050162 4.25677805 20.45469989
0.63725468 3.88662342 33.76556802
8.41050162 4.25677805 24.25780531
0.63725468 3.88662342 29.96246316
8.41050162 4.25677805 28.06091017
0.63725468 3.88662342 26.15935774
8.41050162 4.25677805 31.86401559
0.63725468 3.88662342 22.35625232
8.41050162 4.25677805 35.66712101
0.63725468 3.88662342 18.55314746
7.67019236 0.55523185 20.45469989
9.52096542 0.18507732 33.76556802
7.67019236 0.55523185 24.25780531
9.52096542 0.18507732 29.96246316
7.67019236 0.55523185 28.06091017
9.52096542 0.18507732 26.15935774
7.67019236 0.55523185 31.86401559
9.52096542 0.18507732 22.35625232
7.67019236 0.55523185 35.66712101
9.52096542 0.18507732 18.55314746
0.26710005 2.03585037 20.45469989
0.26710005 2.03585037 24.25780531
0.26710005 2.03585037 28.06091017
0.26710005 2.03585037 31.86401559
0.26710005 2.03585037 35.66712101
2.42633536 8.02001663 16.05314503
2.42633536 8.02001663 12.86914062
2.42633536 8.02001663 9.68513620
2.42633536 8.02001663 6.50113179
2.42633536 8.02001663 3.31712738
5.63434199 8.02001663 16.05314503
5.63434199 8.02001663 12.86914062
5.63434199 8.02001663 9.68513620
5.63434199 8.02001663 6.50113179
5.63434199 8.02001663 3.31712738
8.84234863 8.02001663 16.05314503
8.84234863 8.02001663 12.86914062
8.84234863 8.02001663 9.68513620
8.84234863 8.02001663 6.50113179
8.84234863 8.02001663 3.31712738
2.42633536 4.81201000 16.05314503
2.42633536 4.81201000 12.86914062
2.42633536 4.81201000 9.68513620
2.42633536 4.81201000 6.50113179
2.42633536 4.81201000 3.31712738
5.63434199 4.81201000 16.05314503
5.63434199 4.81201000 12.86914062
5.63434199 4.81201000 9.68513620
5.63434199 4.81201000 6.50113179
5.63434199 4.81201000 3.31712738
8.84234863 4.81201000 16.05314503
8.84234863 4.81201000 12.86914062
8.84234863 4.81201000 9.68513620
8.84234863 4.81201000 6.50113179
8.84234863 4.81201000 3.31712738
2.42633536 1.60400327 16.05314503
2.42633536 1.60400327 12.86914062
2.42633536 1.60400327 9.68513620
2.42633536 1.60400327 6.50113179
2.42633536 1.60400327 3.31712738
5.63434199 1.60400327 16.05314503
5.63434199 1.60400327 12.86914062
5.63434199 1.60400327 9.68513620
5.63434199 1.60400327 6.50113179
5.63434199 1.60400327 3.31712738
8.84234863 1.60400327 16.05314503
8.84234863 1.60400327 12.86914062
8.84234863 1.60400327 9.68513620
8.84234863 1.60400327 6.50113179
8.84234863 1.60400327 3.31712738
0.82233199 6.41601327 14.46114254
0.82233199 6.41601327 11.27713813
0.82233199 6.41601327 8.09313372
0.82233199 6.41601327 4.90912931
0.82233199 6.41601327 1.72512546
4.03033863 6.41601327 14.46114254
4.03033863 6.41601327 11.27713813
4.03033863 6.41601327 8.09313372
4.03033863 6.41601327 4.90912931
4.03033863 6.41601327 1.72512546
7.23834536 6.41601327 14.46114254
7.23834536 6.41601327 11.27713813
7.23834536 6.41601327 8.09313372
7.23834536 6.41601327 4.90912931
7.23834536 6.41601327 1.72512546
0.82233199 3.20800663 14.46114254
0.82233199 3.20800663 11.27713813
0.82233199 3.20800663 8.09313372
0.82233199 3.20800663 4.90912931
0.82233199 3.20800663 1.72512546
4.03033863 3.20800663 14.46114254
4.03033863 3.20800663 11.27713813
4.03033863 3.20800663 8.09313372
4.03033863 3.20800663 4.90912931
4.03033863 3.20800663 1.72512546
7.23834536 3.20800663 14.46114254
7.23834536 3.20800663 11.27713813
7.23834536 3.20800663 8.09313372
7.23834536 3.20800663 4.90912931
7.23834536 3.20800663 1.72512546
0.82233199 0.00000000 14.46114254
0.82233199 0.00000000 11.27713813
0.82233199 0.00000000 8.09313372
0.82233199 0.00000000 4.90912931
0.82233199 0.00000000 1.72512546
4.03033863 0.00000000 14.46114254
4.03033863 0.00000000 11.27713813
4.03033863 0.00000000 8.09313372
4.03033863 0.00000000 4.90912931
4.03033863 0.00000000 1.72512546
7.23834536 0.00000000 14.46114254
7.23834536 0.00000000 11.27713813
7.23834536 0.00000000 8.09313372
7.23834536 0.00000000 4.90912931
7.23834536 0.00000000 1.72512546
5.08521187 4.81200933 27.21174875
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 59637
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 59546
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 59546
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 59424
maximum and minimum number of plane-waves per node : 59637 59424
maximum number of plane-waves: 59637
maximum index in each direction:
IXMAX= 13 IYMAX= 13 IZMAX= 78
IXMIN= -13 IYMIN= -13 IZMIN= -78
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 54 to avoid them
WARNING: aliasing errors must be expected set NGY to 54 to avoid them
WARNING: aliasing errors must be expected set NGZ to 320 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 4136122. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 56005. kBytes
fftplans : 53222. kBytes
grid : 126336. kBytes
one-center: 3436. kBytes
wavefun : 3867123. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 27 NGY = 27 NGZ =157
(NGX = 80 NGY = 80 NGZ =480)
gives a total of 114453 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 3166.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1646
Maximum index for augmentation-charges 1701 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.102
Maximum number of real-space cells 5x 5x 1
Maximum number of reciprocal cells 2x 2x 8
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 17816
total energy-change (2. order) : 0.3078130E+05 (-0.1534502E+06)
number of electron 3166.0000000 magnetization
augmentation part 3166.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16623.48710773
Ewald energy TEWEN = 6169062.02896325
-Hartree energ DENC = -6598651.89649643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 13278.60986543
PAW double counting = 369616.06401224 -367872.60848294
entropy T*S EENTRO = -0.02451622
eigenvalues EBANDS = -14999.58326292
atomic energy EATOM = 443725.22518132
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 30781.30237147 eV
energy without entropy = 30781.32688769 energy(sigma->0) = 30781.31054354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 16032
total energy-change (2. order) :-0.3074430E+05 (-0.2975617E+05)
number of electron 3166.0000000 magnetization
augmentation part 3166.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16623.48710773
Ewald energy TEWEN = 6169062.02896325
-Hartree energ DENC = -6598651.89649643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 13278.60986543
PAW double counting = 369616.06401224 -367872.60848294
entropy T*S EENTRO = -0.05080696
eigenvalues EBANDS = -45743.85365532
atomic energy EATOM = 443725.22518132
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 37.00568832 eV
energy without entropy = 37.05649529 energy(sigma->0) = 37.02262398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 20648
total energy-change (2. order) :-0.1777218E+04 (-0.1646644E+04)
number of electron 3166.0000000 magnetization
augmentation part 3166.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16623.48710773
Ewald energy TEWEN = 6169062.02896325
-Hartree energ DENC = -6598651.89649643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 13278.60986543
PAW double counting = 369616.06401224 -367872.60848294
entropy T*S EENTRO = 0.14673575
eigenvalues EBANDS = -47521.26907543
atomic energy EATOM = 443725.22518132
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1740.21218908 eV
energy without entropy = -1740.35892483 energy(sigma->0) = -1740.26110100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 24128
total energy-change (2. order) :-0.1572610E+03 (-0.1531359E+03)
number of electron 3166.0000000 magnetization
augmentation part 3166.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16623.48710773
Ewald energy TEWEN = 6169062.02896325
-Hartree energ DENC = -6598651.89649643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 13278.60986543
PAW double counting = 369616.06401224 -367872.60848294
entropy T*S EENTRO = 0.12211540
eigenvalues EBANDS = -47678.50545234
atomic energy EATOM = 443725.22518132
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1897.47318633 eV
energy without entropy = -1897.59530173 energy(sigma->0) = -1897.51389146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 26624
total energy-change (2. order) :-0.1357714E+02 (-0.1346395E+02)
number of electron 3165.9999982 magnetization
augmentation part 1064.7682642 magnetization
Broyden mixing:
rms(total) = 0.13513E+02 rms(broyden)= 0.13508E+02
rms(prec ) = 0.13674E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16623.48710773
Ewald energy TEWEN = 6169062.02896325
-Hartree energ DENC = -6598651.89649643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 13278.60986543
PAW double counting = 369616.06401224 -367872.60848294
entropy T*S EENTRO = 0.10895131
eigenvalues EBANDS = -47692.06942769
atomic energy EATOM = 443725.22518132
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1911.05032578 eV
energy without entropy = -1911.15927709 energy(sigma->0) = -1911.08664288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 21272
total energy-change (2. order) :-0.2813463E+04 (-0.2220232E+03)
number of electron 3166.0000276 magnetization
augmentation part 1110.9157046 magnetization
Broyden mixing:
rms(total) = 0.31608E+02 rms(broyden)= 0.31606E+02
rms(prec ) = 0.52601E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0109
0.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16623.48710773
Ewald energy TEWEN = 6169062.02896325
-Hartree energ DENC = -6605900.74358653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 13118.23262598
PAW double counting = 386465.03438200 -385066.16106057
entropy T*S EENTRO = -0.00871034
eigenvalues EBANDS = -42751.60852426
atomic energy EATOM = 443725.22518132
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4724.51362143 eV
energy without entropy = -4724.50491109 energy(sigma->0) = -4724.51071798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 21960
total energy-change (2. order) : 0.2355460E+04 (-0.1952292E+03)
number of electron 3166.0000368 magnetization
augmentation part 1070.9231728 magnetization
Broyden mixing:
rms(total) = 0.13869E+02 rms(broyden)= 0.13863E+02
rms(prec ) = 0.23684E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2703
0.5068 0.0338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16623.48710773
Ewald energy TEWEN = 6169062.02896325
-Hartree energ DENC = -6602279.04126573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 13117.49783619
PAW double counting = 387308.71249216 -385919.84120142
entropy T*S EENTRO = 0.12467549
eigenvalues EBANDS = -44007.24766638
atomic energy EATOM = 443725.22518132
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2369.05387739 eV
energy without entropy = -2369.17855288 energy(sigma->0) = -2369.09543589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 21408
total energy-change (2. order) :-0.1290033E+05 (-0.9315974E+04)
number of electron 3166.0000193 magnetization
augmentation part 1189.4980809 magnetization
Broyden mixing:
rms(total) = 0.10145E+03 rms(broyden)= 0.10145E+03
rms(prec ) = 0.12298E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1559
0.4216 0.0313 0.0147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16623.48710773
Ewald energy TEWEN = 6169062.02896325
-Hartree energ DENC = -6573957.49499284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 13100.88328765
PAW double counting = 388729.12190106 -387383.40162622
entropy T*S EENTRO = 0.14354859
eigenvalues EBANDS = -85169.37274951
atomic energy EATOM = 443725.22518132
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15269.37937898 eV
energy without entropy = -15269.52292757 energy(sigma->0) = -15269.42722851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 17592
total energy-change (2. order) :-0.5988670E+03 (-0.8898155E+03)
number of electron 3166.0000131 magnetization
augmentation part 1189.8807219 magnetization
Broyden mixing:
rms(total) = 0.92579E+02 rms(broyden)= 0.92578E+02
rms(prec ) = 0.11986E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1420
0.4411 0.0660 0.0387 0.0222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16623.48710773
Ewald energy TEWEN = 6169062.02896325
-Hartree energ DENC = -6575431.38158983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 13105.92870193
PAW double counting = 383731.27883576 -382345.93110462
entropy T*S EENTRO = 0.04974982
eigenvalues EBANDS = -84338.93227066
atomic energy EATOM = 443725.22518132
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15868.24642530 eV
energy without entropy = -15868.29617512 energy(sigma->0) = -15868.26300857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 19492
total energy-change (2. order) : 0.8468566E+04 (-0.9345061E+02)
number of electron 3166.0000042 magnetization
augmentation part 1186.1409713 magnetization
Broyden mixing:
rms(total) = 0.44311E+02 rms(broyden)= 0.44310E+02
rms(prec ) = 0.69902E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1937
0.5832 0.1454 0.1439 0.0256 0.0705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16623.48710773
Ewald energy TEWEN = 6169062.02896325
-Hartree energ DENC = -6581501.22389606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 13097.63272899
PAW double counting = 377581.63271938 -376235.15814592
entropy T*S EENTRO = -0.14293055
eigenvalues EBANDS = -69753.16190863
atomic energy EATOM = 443725.22518132
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7399.68018049 eV
energy without entropy = -7399.53724994 energy(sigma->0) = -7399.63253698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 24368
total energy-change (2. order) : 0.4150825E+04 (-0.3526865E+04)
number of electron 3165.9999728 magnetization
augmentation part 1114.1050025 magnetization
Broyden mixing:
rms(total) = 0.46176E+02 rms(broyden)= 0.46174E+02
rms(prec ) = 0.51933E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1931
0.7390 0.1484 0.1312 0.0256 0.0635 0.0510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16623.48710773
Ewald energy TEWEN = 6169062.02896325
-Hartree energ DENC = -6592506.17040629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 13101.98062032
PAW double counting = 381369.64144070 -380074.23301843
entropy T*S EENTRO = -0.00841751
eigenvalues EBANDS = -54550.80711107
atomic energy EATOM = 443725.22518132
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3248.85563998 eV
energy without entropy = -3248.84722248 energy(sigma->0) = -3248.85283415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------