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 2025.01.18 14:37:56
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
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 = 1.11 0.73 0.32 0.75 0.77
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 5 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
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 0.997 0.368 0.269- 23 2.28 3 2.37 51 2.37 14 2.37 2 2.37
2 0.997 0.436 0.186- 4 2.37 52 2.37 13 2.37 1 2.37 28 2.58
3 0.247 0.368 0.352- 32 2.37 1 2.37 49 2.37 20 2.37
4 0.247 0.436 0.102- 55 1.75 76 1.80 47 2.37 2 2.37 50 2.37 35 2.37
5 0.771 0.119 0.265- 70 2.52
6 0.620 0.229 0.007- 108 0.70 149 0.99 89 1.39 8 1.52 91 2.14 41 2.39 56 2.64
7 0.269 0.583 0.868- 87 1.12 90 1.77
8 0.435 0.216 0.028- 89 0.38 125 1.32 6 1.52 149 1.64 102 2.00 108 2.12 43 2.54 54 2.55
9 0.847 0.251 0.381- 109 1.34 133 1.59 80 1.83 23 1.85 72 1.94 27 2.21
10 0.082 0.902 0.734-
11 0.103 0.204 0.289- 22 1.26 98 1.42 72 1.55 57 2.49
12 0.915 0.607 0.707- 60 2.37
13 0.997 0.504 0.269- 15 2.37 63 2.37 2 2.37
14 0.997 0.301 0.186- 26 2.20 16 2.37 64 2.37 1 2.37
15 0.247 0.504 0.352- 20 2.37 13 2.37 61 2.37
16 0.247 0.301 0.102- 141 0.56 69 1.33 35 2.37 14 2.37 62 2.37 26 2.54
17 0.997 0.368 0.602- 30 2.37 19 2.37 67 2.37 18 2.37
18 0.997 0.436 0.519- 71 2.17 29 2.37 68 2.37 20 2.37 17 2.37
19 0.247 0.368 0.686- 17 2.37 65 2.37 48 2.37 36 2.37
20 0.247 0.436 0.436- 15 2.37 18 2.37 66 2.37 3 2.37
21 0.471 0.454 0.668- 148 1.47 77 1.80 31 2.26 36 2.44 66 2.51 79 2.59
22 0.233 0.181 0.313- 11 1.26 98 2.08 57 2.14 72 2.30 24 2.34
23 0.924 0.312 0.361- 9 1.85 80 1.86 51 2.12 1 2.28
24 0.523 0.179 0.354- 59 1.34 137 1.62 22 2.34 57 2.37 70 2.50
25 0.724 0.205 0.680- 106 1.03 86 1.05 92 1.29 40 1.70 105 2.19
26 0.993 0.357 0.093- 143 0.53 14 2.20 69 2.22 83 2.28 35 2.34 64 2.49 16 2.54 33 2.61
27 0.906 0.239 0.511- 105 1.85 30 1.89 9 2.21 80 2.47
28 0.908 0.496 0.074- 95 1.56 52 2.14 45 2.39 2 2.58
29 0.997 0.504 0.602- 18 2.37 31 2.37 79 2.37 71 2.45
30 0.997 0.301 0.519- 27 1.89 17 2.37 32 2.37 80 2.37
31 0.247 0.504 0.686- 21 2.26 29 2.37 77 2.37 36 2.37
32 0.247 0.301 0.436- 127 1.63 57 2.09 3 2.37 78 2.37 30 2.37
33 0.997 0.368 0.936- 46 2.37 35 2.37 83 2.37 34 2.37 26 2.61 69 2.65
34 0.997 0.436 0.852- 45 2.37 36 2.37 84 2.37 33 2.37
35 0.247 0.368 0.019- 69 1.41 26 2.34 16 2.37 33 2.37 81 2.37 4 2.37
36 0.247 0.436 0.769- 148 1.02 82 2.37 34 2.37 31 2.37 19 2.37 21 2.44
37 0.810 0.772 0.348- 164 1.51 114 1.87
38 0.260 0.167 0.663- 88 1.90 73 2.15 100 2.16
39 0.928 0.601 0.190- 117 2.13
40 0.605 0.176 0.751- 106 1.64 132 1.64 25 1.70 86 2.09 92 2.40
41 0.925 0.217 0.000- 56 0.67 54 1.44 108 1.86 102 2.19 110 2.20 91 2.37 6 2.39
42 0.296 0.613 0.438-
43 0.269 0.257 0.915- 101 1.13 152 1.34 102 1.96 54 2.25 94 2.39 89 2.40 8 2.54 46 2.65
44 0.618 0.747 0.923- 112 1.94
45 0.997 0.504 0.936- 74 2.19 34 2.37 47 2.37 95 2.37 28 2.39
46 0.997 0.301 0.852- 150 0.97 107 1.54 91 2.35 33 2.37 48 2.37 96 2.37 43 2.65
47 0.247 0.504 0.019- 76 1.77 4 2.37 45 2.37 93 2.37
48 0.247 0.301 0.769- 123 1.04 162 1.38 73 2.14 46 2.37 94 2.37 19 2.37
49 0.497 0.368 0.269- 55 2.17 51 2.37 3 2.37 62 2.37 50 2.37
50 0.497 0.436 0.186- 55 1.18 76 2.29 4 2.37 52 2.37 61 2.37 49 2.37
51 0.747 0.368 0.352- 113 1.88 23 2.12 80 2.37 1 2.37 49 2.37 68 2.37
52 0.747 0.436 0.102- 28 2.14 95 2.37 50 2.37 2 2.37 83 2.37
53 0.889 0.790 0.726-
54 0.109 0.220 0.010- 102 0.86 56 1.36 41 1.44 110 2.08 43 2.25 8 2.55 89 2.66
55 0.395 0.408 0.167- 50 1.18 4 1.75 49 2.17 76 2.59
56 0.947 0.211 0.038- 41 0.67 54 1.36 131 1.55 110 1.69 108 2.05 102 2.06 6 2.64
57 0.337 0.244 0.366- 127 1.51 103 1.94 32 2.09 22 2.14 98 2.16 24 2.37 11 2.49 59 2.50
58 0.290 0.735 0.450-
59 0.575 0.204 0.290- 104 1.19 24 1.34 70 1.38 158 1.67 109 2.18 57 2.50
60 0.626 0.599 0.753- 12 2.37
61 0.497 0.504 0.269- 15 2.37 63 2.37 50 2.37
62 0.497 0.301 0.186- 103 1.99 64 2.37 16 2.37 49 2.37
63 0.747 0.504 0.352- 165 2.19 71 2.36 68 2.37 61 2.37 13 2.37
64 0.747 0.301 0.102- 83 2.37 62 2.37 14 2.37 26 2.49
65 0.497 0.368 0.602- 78 2.37 67 2.37 19 2.37 66 2.37
66 0.497 0.436 0.519- 77 2.37 68 2.37 20 2.37 65 2.37 21 2.51
67 0.747 0.368 0.686- 17 2.37 65 2.37 96 2.37 84 2.37
68 0.747 0.436 0.436- 71 1.74 63 2.37 66 2.37 18 2.37 51 2.37
69 0.210 0.320 0.031- 16 1.33 141 1.38 35 1.41 26 2.22 33 2.65
70 0.728 0.206 0.246- 104 0.97 59 1.38 109 1.51 72 2.36 24 2.50 5 2.52
71 0.797 0.487 0.491- 68 1.74 18 2.17 63 2.36 29 2.45
72 0.946 0.193 0.344- 11 1.55 109 1.62 9 1.94 22 2.30 70 2.36
73 0.243 0.227 0.741- 100 1.01 162 1.88 48 2.14 38 2.15 161 2.21 88 2.56
74 0.718 0.515 0.931- 95 1.49 93 1.73 45 2.19
75 0.482 0.237 0.525- 78 1.81 99 1.94
76 0.351 0.492 0.113- 47 1.77 4 1.80 50 2.29 55 2.59
77 0.497 0.504 0.602- 21 1.80 66 2.37 31 2.37 79 2.37
78 0.497 0.301 0.519- 75 1.81 65 2.37 32 2.37 80 2.37
79 0.747 0.504 0.686- 29 2.37 77 2.37 84 2.37 21 2.59
80 0.747 0.301 0.436- 9 1.83 23 1.86 113 2.09 51 2.37 78 2.37 30 2.37 27 2.47
81 0.497 0.368 0.936- 94 2.37 83 2.37 35 2.37 82 2.37
82 0.497 0.436 0.852- 93 2.37 84 2.37 36 2.37 81 2.37
83 0.747 0.368 0.019- 26 2.28 64 2.37 33 2.37 81 2.37 52 2.37
84 0.747 0.436 0.769- 34 2.37 82 2.37 79 2.37 67 2.37
85 0.132 0.930 0.099-
86 0.783 0.175 0.655- 92 0.69 25 1.05 106 2.06 40 2.09
87 0.262 0.598 0.931- 7 1.12 90 1.66
88 0.077 0.149 0.735- 161 1.17 38 1.90 92 2.15 100 2.16 73 2.56
89 0.451 0.213 0.006- 8 0.38 6 1.39 149 1.50 125 1.68 108 2.05 101 2.12 102 2.16 43 2.40
54 2.66
90 0.454 0.616 0.897- 87 1.66 7 1.77
91 0.756 0.262 0.908- 107 1.56 150 1.64 108 2.08 6 2.14 46 2.35 41 2.37 94 2.46 96 2.54
92 0.863 0.181 0.671- 86 0.69 25 1.29 161 1.80 88 2.15 40 2.40
93 0.497 0.504 0.936- 74 1.73 82 2.37 47 2.37 95 2.37
94 0.497 0.301 0.852- 101 1.69 162 2.22 81 2.37 48 2.37 96 2.37 43 2.39 91 2.46
95 0.747 0.504 0.019- 74 1.49 28 1.56 52 2.37 45 2.37 93 2.37
96 0.747 0.301 0.769- 129 1.15 94 2.37 46 2.37 67 2.37 91 2.54
97 0.722 0.615 0.520- 120 0.62
98 0.180 0.245 0.257- 11 1.42 22 2.08 57 2.16
99 0.352 0.262 0.617- 75 1.94
100 0.121 0.224 0.720- 73 1.01 161 1.56 38 2.16 88 2.16
101 0.401 0.271 0.929- 43 1.13 94 1.69 89 2.12
102 0.191 0.239 0.024- 54 0.86 43 1.96 8 2.00 56 2.06 89 2.16 41 2.19
103 0.341 0.291 0.280- 57 1.94 62 1.99
104 0.674 0.234 0.268- 70 0.97 59 1.19 158 1.25 109 1.36
105 0.841 0.263 0.611- 27 1.85 25 2.19
106 0.657 0.228 0.716- 25 1.03 40 1.64 86 2.06
107 0.919 0.290 0.936- 46 1.54 91 1.56
108 0.700 0.235 0.023- 6 0.70 41 1.86 89 2.05 56 2.05 91 2.08 8 2.12
109 0.831 0.235 0.305- 9 1.34 104 1.36 70 1.51 72 1.62 59 2.18
110 0.038 0.162 0.078- 56 1.69 54 2.08 41 2.20
111 0.252 0.119 0.094-
112 0.373 0.758 0.938- 44 1.94
113 0.545 0.346 0.403- 51 1.88 80 2.09
114 0.816 0.758 0.459- 157 1.09 37 1.87
115 0.821 0.690 0.632-
116 0.578 0.840 0.624-
117 0.113 0.628 0.105- 39 2.13
118 0.407 0.121 0.980-
119 0.856 0.572 0.427- 165 0.25
120 0.648 0.623 0.523- 97 0.62
121 0.686 0.687 0.234- 151 0.78
122 0.075 0.230 0.140-
123 0.370 0.288 0.755- 162 0.47 48 1.04
124 0.955 0.173 0.502-
125 0.334 0.234 0.084- 8 1.32 89 1.68
126 0.143 0.202 0.843-
127 0.230 0.244 0.443- 57 1.51 32 1.63
128 0.584 0.222 0.142-
129 0.883 0.286 0.754- 96 1.15
130 0.473 0.175 0.477-
131 0.821 0.245 0.082- 56 1.55
132 0.641 0.197 0.843- 40 1.64
133 0.718 0.217 0.428- 9 1.59
134 0.760 0.972 0.887-
135 0.441 0.965 0.327-
136 0.994 0.784 0.157-
137 0.474 0.133 0.408- 24 1.62
138 0.425 0.636 0.285-
139 0.552 0.970 0.111-
140 0.990 0.855 0.585-
141 0.228 0.318 0.115- 16 0.56 69 1.38
142 0.832 0.660 0.896-
143 0.971 0.365 0.121- 26 0.53
144 0.581 0.067 0.247-
145 0.508 0.851 0.856-
146 0.812 0.995 0.800-
147 0.911 0.845 0.836-
148 0.320 0.450 0.723- 36 1.02 21 1.47
149 0.554 0.255 0.980- 6 0.99 89 1.50 8 1.64
150 0.944 0.271 0.865- 46 0.97 91 1.64
151 0.651 0.689 0.278- 121 0.78
152 0.315 0.212 0.904- 43 1.34
153 0.620 0.799 0.246-
154 0.953 0.859 0.498-
155 0.965 0.920 0.993-
156 0.709 0.998 0.599-
157 0.698 0.737 0.457- 114 1.09
158 0.578 0.262 0.305- 104 1.25 59 1.67
159 0.194 0.813 0.712-
160 0.207 0.601 0.694-
161 0.008 0.184 0.757- 88 1.17 100 1.56 92 1.80 73 2.21
162 0.389 0.279 0.732- 123 0.47 48 1.38 73 1.88 94 2.22
163 0.022 0.940 0.594-
164 0.944 0.734 0.354- 37 1.51
165 0.847 0.563 0.424- 119 0.25 63 2.19
-----------------------------------------------------------------------------
| |
| 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 orthorhombic cell.
ALAT = 7.7338600000
B/A-ratio = 2.1213223410
C/A-ratio = 3.6809200063
Lattice vectors:
A1 = ( -7.7338600000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 16.4060100000)
A3 = ( 0.0000000000, 28.4677200000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 : 3612.0351
direct lattice vectors reciprocal lattice vectors
7.733860000 0.000000000 0.000000000 0.129301539 0.000000000 0.000000000
0.000000000 28.467720000 0.000000000 0.000000000 0.035127506 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
7.733860000 28.467720000 16.406010000 0.129301539 0.035127506 0.060953273
position of ions in fractional coordinates (direct lattice)
0.997486840 0.368459530 0.268916460
0.997486840 0.436377340 0.185583120
0.247486840 0.368459530 0.352249790
0.247486840 0.436377340 0.102249790
0.770887640 0.118700090 0.265214690
0.620179920 0.229341960 0.006542390
0.268857460 0.583392230 0.867503440
0.435378730 0.215746670 0.027899900
0.846843190 0.251364290 0.381017920
0.081734780 0.901752210 0.734457060
0.103412650 0.203679280 0.288534330
0.914881450 0.607188480 0.706846720
0.997486840 0.504295140 0.268916460
0.997486840 0.300541730 0.185583120
0.247486840 0.504295140 0.352249790
0.247486840 0.300541730 0.102249790
0.997486840 0.368459530 0.602249790
0.997486840 0.436377340 0.518916460
0.247486840 0.368459530 0.685583120
0.247486840 0.436377340 0.435583120
0.470898290 0.454121290 0.668268890
0.233274160 0.181312150 0.313266690
0.923690970 0.311637180 0.360506850
0.523396070 0.178611780 0.354059040
0.724164240 0.204942180 0.679523720
0.993229780 0.356876710 0.093443990
0.906249990 0.239041210 0.511188240
0.907821430 0.495627110 0.074378690
0.997486840 0.504295140 0.602249790
0.997486840 0.300541730 0.518916460
0.247486840 0.504295140 0.685583120
0.247486840 0.300541730 0.435583120
0.997486840 0.368459530 0.935583120
0.997486840 0.436377340 0.852249790
0.247486840 0.368459530 0.018916460
0.247486840 0.436377340 0.768916460
0.809977880 0.772221540 0.347831790
0.259879500 0.166740300 0.663119150
0.927927340 0.601397940 0.189817730
0.604695300 0.176223040 0.751077700
0.924978900 0.216763280 0.000044180
0.296493390 0.613317750 0.438340470
0.269339710 0.256643300 0.914667010
0.617968020 0.747158200 0.923448870
0.997486840 0.504295140 0.935583120
0.997486840 0.300541730 0.852249790
0.247486840 0.504295140 0.018916460
0.247486840 0.300541730 0.768916460
0.497486840 0.368459530 0.268916460
0.497486840 0.436377340 0.185583120
0.747486840 0.368459530 0.352249790
0.747486840 0.436377340 0.102249790
0.889095350 0.790312960 0.726140840
0.108928560 0.220185470 0.009877730
0.394810190 0.407798160 0.166627760
0.947346620 0.210736210 0.038059730
0.336891370 0.244117890 0.365645730
0.289567120 0.735282240 0.449961920
0.575133720 0.203884610 0.289619330
0.626176750 0.598913520 0.752554750
0.497486840 0.504295140 0.268916460
0.497486840 0.300541730 0.185583120
0.747486840 0.504295140 0.352249790
0.747486840 0.300541730 0.102249790
0.497486840 0.368459530 0.602249790
0.497486840 0.436377340 0.518916460
0.747486840 0.368459530 0.685583120
0.747486840 0.436377340 0.435583120
0.210070070 0.320368220 0.031179720
0.727514750 0.205634930 0.245589750
0.796955290 0.486984680 0.490701690
0.945691410 0.192686400 0.343766330
0.242634730 0.227080450 0.741338300
0.717914140 0.515161610 0.931020050
0.482239240 0.237029290 0.525021180
0.351156720 0.492496680 0.112739230
0.497486840 0.504295140 0.602249790
0.497486840 0.300541730 0.518916460
0.747486840 0.504295140 0.685583120
0.747486840 0.300541730 0.435583120
0.497486840 0.368459530 0.935583120
0.497486840 0.436377340 0.852249790
0.747486840 0.368459530 0.018916460
0.747486840 0.436377340 0.768916460
0.131675780 0.930119450 0.099319070
0.782991740 0.174823700 0.655009450
0.262230470 0.597936020 0.930920010
0.077311950 0.149280680 0.734639400
0.451247480 0.212983860 0.006262390
0.453955190 0.615651180 0.896650350
0.756343640 0.261809730 0.908227050
0.863283450 0.180572440 0.670904810
0.497486840 0.504295140 0.935583120
0.497486840 0.300541730 0.852249790
0.747486840 0.504295140 0.018916460
0.747486840 0.300541730 0.768916460
0.722386810 0.614793410 0.519688470
0.179861240 0.244965700 0.256752700
0.352404330 0.261837550 0.616819770
0.120691250 0.223931280 0.720098070
0.401162350 0.271093390 0.929414680
0.191310170 0.238781540 0.024159200
0.340504210 0.291450250 0.280371320
0.673540980 0.233520250 0.268489810
0.841220630 0.262952520 0.611135660
0.656892140 0.228002360 0.715622430
0.918932150 0.289946010 0.936243920
0.700185710 0.235463190 0.023205540
0.831104570 0.234918330 0.304892310
0.038398980 0.161923660 0.078264400
0.252326570 0.119032970 0.093949190
0.372646390 0.758113610 0.938370680
0.545471990 0.345697200 0.402740020
0.816002290 0.758072170 0.459167930
0.821376020 0.689547210 0.631665480
0.577813760 0.839883790 0.623621250
0.112696070 0.627656370 0.105133600
0.407425340 0.121223770 0.980444130
0.856215040 0.571599790 0.426796120
0.647832550 0.622854850 0.522850020
0.686301510 0.686913090 0.233646940
0.075454080 0.229750180 0.140144320
0.370408400 0.287526150 0.755327860
0.955386550 0.172508670 0.502104880
0.333519520 0.233919350 0.084134480
0.142723740 0.202199510 0.843104140
0.229931700 0.243703520 0.442919050
0.584337210 0.221609730 0.142128160
0.883077750 0.286451820 0.753950860
0.473075510 0.174950330 0.477140450
0.820551380 0.244816450 0.081515670
0.640652710 0.197120600 0.842873530
0.717526200 0.217220680 0.427766210
0.759929580 0.972107540 0.886739300
0.440952150 0.964603180 0.327359880
0.994454120 0.783509730 0.156514080
0.473570560 0.132747350 0.407500250
0.425485230 0.635988310 0.284883500
0.552119630 0.970238000 0.110532120
0.990176720 0.854587080 0.584876940
0.227874470 0.318154560 0.114961140
0.831564570 0.660275910 0.895862780
0.970873200 0.364656960 0.120872640
0.580753500 0.066995170 0.247360110
0.507951260 0.850774820 0.856433700
0.811883140 0.994973990 0.799621750
0.911426260 0.844722840 0.835630950
0.319655140 0.450035340 0.722538280
0.554241400 0.254925520 0.980411570
0.944412830 0.270698650 0.864778370
0.650638360 0.688808510 0.277803280
0.314549120 0.211789680 0.903862050
0.620247360 0.799177800 0.246244180
0.952798900 0.859158410 0.498394000
0.964538870 0.920244310 0.993050410
0.708526640 0.997824530 0.599321260
0.698159610 0.737128690 0.456782650
0.577568830 0.261943400 0.304704600
0.193649040 0.813126630 0.712111430
0.206987580 0.600925580 0.693594440
0.007926620 0.183552450 0.756651240
0.388675120 0.279475940 0.732161810
0.022212250 0.940296740 0.593645360
0.944140680 0.734008800 0.353512470
0.847216310 0.563301120 0.424066610
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.064650769 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.035127506 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.060953273 0.000000000 0.000000000 1.000000000
Length of vectors
0.064650769 0.035127506 0.060953273
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 2 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.064651 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 2 k-points in BZ NKDIM = 2 number of bands NBANDS= 381
number of dos NEDOS = 301 number of ions NIONS = 165
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 448000
max r-space proj IRMAX = 2377 max aug-charges IRDMAX= 4346
dimension x,y,z NGX = 40 NGY = 140 NGZ = 80
dimension x,y,z NGXF= 80 NGYF= 280 NGZF= 160
support grid NGXF= 80 NGYF= 280 NGZF= 160
ions per type = 97 24 38 2 4
NGX,Y,Z is equivalent to a cutoff of 8.60, 8.18, 8.11 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.20, 16.35, 16.21 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.61 46.42 26.75*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 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
ROPT = -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= -0.137E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 14.00 12.01
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 596.0000 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 = 0.66E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 21.89 147.73
Fermi-wavevector in a.u.,A,eV,Ry = 0.897924 1.696830 10.969936 0.806268
Thomas-Fermi vector in A = 2.020569
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 83
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3612.04
direct lattice vectors reciprocal lattice vectors
7.733860000 0.000000000 0.000000000 0.129301539 0.000000000 0.000000000
0.000000000 28.467720000 0.000000000 0.000000000 0.035127506 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
7.733860000 28.467720000 16.406010000 0.129301539 0.035127506 0.060953273
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.06465077 0.00000000 0.00000000 0.500
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.50000000 0.00000000 0.00000000 0.500
position of ions in fractional coordinates (direct lattice)
0.99748684 0.36845953 0.26891646
0.99748684 0.43637734 0.18558312
0.24748684 0.36845953 0.35224979
0.24748684 0.43637734 0.10224979
0.77088764 0.11870009 0.26521469
0.62017992 0.22934196 0.00654239
0.26885746 0.58339223 0.86750344
0.43537873 0.21574667 0.02789990
0.84684319 0.25136429 0.38101792
0.08173478 0.90175221 0.73445706
0.10341265 0.20367928 0.28853433
0.91488145 0.60718848 0.70684672
0.99748684 0.50429514 0.26891646
0.99748684 0.30054173 0.18558312
0.24748684 0.50429514 0.35224979
0.24748684 0.30054173 0.10224979
0.99748684 0.36845953 0.60224979
0.99748684 0.43637734 0.51891646
0.24748684 0.36845953 0.68558312
0.24748684 0.43637734 0.43558312
0.47089829 0.45412129 0.66826889
0.23327416 0.18131215 0.31326669
0.92369097 0.31163718 0.36050685
0.52339607 0.17861178 0.35405904
0.72416424 0.20494218 0.67952372
0.99322978 0.35687671 0.09344399
0.90624999 0.23904121 0.51118824
0.90782143 0.49562711 0.07437869
0.99748684 0.50429514 0.60224979
0.99748684 0.30054173 0.51891646
0.24748684 0.50429514 0.68558312
0.24748684 0.30054173 0.43558312
0.99748684 0.36845953 0.93558312
0.99748684 0.43637734 0.85224979
0.24748684 0.36845953 0.01891646
0.24748684 0.43637734 0.76891646
0.80997788 0.77222154 0.34783179
0.25987950 0.16674030 0.66311915
0.92792734 0.60139794 0.18981773
0.60469530 0.17622304 0.75107770
0.92497890 0.21676328 0.00004418
0.29649339 0.61331775 0.43834047
0.26933971 0.25664330 0.91466701
0.61796802 0.74715820 0.92344887
0.99748684 0.50429514 0.93558312
0.99748684 0.30054173 0.85224979
0.24748684 0.50429514 0.01891646
0.24748684 0.30054173 0.76891646
0.49748684 0.36845953 0.26891646
0.49748684 0.43637734 0.18558312
0.74748684 0.36845953 0.35224979
0.74748684 0.43637734 0.10224979
0.88909535 0.79031296 0.72614084
0.10892856 0.22018547 0.00987773
0.39481019 0.40779816 0.16662776
0.94734662 0.21073621 0.03805973
0.33689137 0.24411789 0.36564573
0.28956712 0.73528224 0.44996192
0.57513372 0.20388461 0.28961933
0.62617675 0.59891352 0.75255475
0.49748684 0.50429514 0.26891646
0.49748684 0.30054173 0.18558312
0.74748684 0.50429514 0.35224979
0.74748684 0.30054173 0.10224979
0.49748684 0.36845953 0.60224979
0.49748684 0.43637734 0.51891646
0.74748684 0.36845953 0.68558312
0.74748684 0.43637734 0.43558312
0.21007007 0.32036822 0.03117972
0.72751475 0.20563493 0.24558975
0.79695529 0.48698468 0.49070169
0.94569141 0.19268640 0.34376633
0.24263473 0.22708045 0.74133830
0.71791414 0.51516161 0.93102005
0.48223924 0.23702929 0.52502118
0.35115672 0.49249668 0.11273923
0.49748684 0.50429514 0.60224979
0.49748684 0.30054173 0.51891646
0.74748684 0.50429514 0.68558312
0.74748684 0.30054173 0.43558312
0.49748684 0.36845953 0.93558312
0.49748684 0.43637734 0.85224979
0.74748684 0.36845953 0.01891646
0.74748684 0.43637734 0.76891646
0.13167578 0.93011945 0.09931907
0.78299174 0.17482370 0.65500945
0.26223047 0.59793602 0.93092001
0.07731195 0.14928068 0.73463940
0.45124748 0.21298386 0.00626239
0.45395519 0.61565118 0.89665035
0.75634364 0.26180973 0.90822705
0.86328345 0.18057244 0.67090481
0.49748684 0.50429514 0.93558312
0.49748684 0.30054173 0.85224979
0.74748684 0.50429514 0.01891646
0.74748684 0.30054173 0.76891646
0.72238681 0.61479341 0.51968847
0.17986124 0.24496570 0.25675270
0.35240433 0.26183755 0.61681977
0.12069125 0.22393128 0.72009807
0.40116235 0.27109339 0.92941468
0.19131017 0.23878154 0.02415920
0.34050421 0.29145025 0.28037132
0.67354098 0.23352025 0.26848981
0.84122063 0.26295252 0.61113566
0.65689214 0.22800236 0.71562243
0.91893215 0.28994601 0.93624392
0.70018571 0.23546319 0.02320554
0.83110457 0.23491833 0.30489231
0.03839898 0.16192366 0.07826440
0.25232657 0.11903297 0.09394919
0.37264639 0.75811361 0.93837068
0.54547199 0.34569720 0.40274002
0.81600229 0.75807217 0.45916793
0.82137602 0.68954721 0.63166548
0.57781376 0.83988379 0.62362125
0.11269607 0.62765637 0.10513360
0.40742534 0.12122377 0.98044413
0.85621504 0.57159979 0.42679612
0.64783255 0.62285485 0.52285002
0.68630151 0.68691309 0.23364694
0.07545408 0.22975018 0.14014432
0.37040840 0.28752615 0.75532786
0.95538655 0.17250867 0.50210488
0.33351952 0.23391935 0.08413448
0.14272374 0.20219951 0.84310414
0.22993170 0.24370352 0.44291905
0.58433721 0.22160973 0.14212816
0.88307775 0.28645182 0.75395086
0.47307551 0.17495033 0.47714045
0.82055138 0.24481645 0.08151567
0.64065271 0.19712060 0.84287353
0.71752620 0.21722068 0.42776621
0.75992958 0.97210754 0.88673930
0.44095215 0.96460318 0.32735988
0.99445412 0.78350973 0.15651408
0.47357056 0.13274735 0.40750025
0.42548523 0.63598831 0.28488350
0.55211963 0.97023800 0.11053212
0.99017672 0.85458708 0.58487694
0.22787447 0.31815456 0.11496114
0.83156457 0.66027591 0.89586278
0.97087320 0.36465696 0.12087264
0.58075350 0.06699517 0.24736011
0.50795126 0.85077482 0.85643370
0.81188314 0.99497399 0.79962175
0.91142626 0.84472284 0.83563095
0.31965514 0.45003534 0.72253828
0.55424140 0.25492552 0.98041157
0.94441283 0.27069865 0.86477837
0.65063836 0.68880851 0.27780328
0.31454912 0.21178968 0.90386205
0.62024736 0.79917780 0.24624418
0.95279890 0.85915841 0.49839400
0.96453887 0.92024431 0.99305041
0.70852664 0.99782453 0.59932126
0.69815961 0.73712869 0.45678265
0.57756883 0.26194340 0.30470460
0.19364904 0.81312663 0.71211143
0.20698758 0.60092558 0.69359444
0.00792662 0.18355245 0.75665124
0.38867512 0.27947594 0.73216181
0.02221225 0.94029674 0.59364536
0.94414068 0.73400880 0.35351247
0.84721631 0.56330112 0.42406661
position of ions in cartesian coordinates (Angst):
7.71442357 10.48920273 4.41184613
7.71442357 12.42266793 3.04467852
1.91402857 10.48920273 5.77901358
1.91402857 12.42266793 1.67751108
5.96193708 3.37912093 4.35111486
4.79638468 6.52884270 0.10733452
2.07930596 16.60784665 14.23227011
3.36715814 6.14181579 0.45772604
6.54936667 7.15576823 6.25098381
0.63212535 25.67082942 12.04950987
0.79977896 5.79828471 4.73369710
7.07556505 17.28527164 11.59653436
7.71442357 14.35613284 4.41184613
7.71442357 8.55573782 3.04467852
1.91402857 14.35613284 5.77901358
1.91402857 8.55573782 1.67751108
7.71442357 10.48920273 9.88051608
7.71442357 12.42266793 8.51334863
1.91402857 10.48920273 11.24768352
1.91402857 12.42266793 7.14618102
3.64186145 12.92779773 10.96362609
1.80410970 5.16154352 5.13945645
7.14369665 8.87159998 5.91447899
4.04787193 5.08467014 5.80869615
5.60058485 5.83423660 11.14827295
7.68150007 10.15946625 1.53304303
7.00881055 6.80495823 8.38655938
7.02096384 14.10937379 1.22025753
7.71442357 14.35613284 9.88051608
7.71442357 8.55573782 8.51334863
1.91402857 14.35613284 11.24768352
1.91402857 8.55573782 7.14618102
7.71442357 10.48920273 15.34918602
7.71442357 12.42266793 13.98201858
1.91402857 10.48920273 0.31034363
1.91402857 12.42266793 12.61485113
6.26425553 21.98338658 5.70653183
2.00987167 4.74671617 10.87913941
7.17646014 17.12042816 3.11415158
4.67662879 5.01666816 12.32218826
7.15365732 6.17075636 0.00072482
2.29303837 17.45975798 7.19141813
2.08303561 7.30604960 15.00603611
4.77927815 21.26989043 15.15011140
7.71442357 14.35613284 15.34918602
7.71442357 8.55573782 13.98201858
1.91402857 14.35613284 0.31034363
1.91402857 8.55573782 12.61485113
3.84749357 10.48920273 4.41184613
3.84749357 12.42266793 3.04467852
5.78095857 10.48920273 5.77901358
5.78095857 12.42266793 1.67751108
6.87613896 22.49840806 11.91307388
0.84243823 6.26817831 0.16205414
3.05340674 11.60908384 2.73369670
7.32664613 5.99917942 0.62440831
2.60547069 6.94947974 5.99878750
2.23947157 20.93180893 7.38207976
4.44800367 5.80412999 4.75149762
4.84276332 17.04970239 12.34642075
3.84749357 14.35613284 4.41184613
3.84749357 8.55573782 3.04467852
5.78095857 14.35613284 5.77901358
5.78095857 8.55573782 1.67751108
3.84749357 10.48920273 9.88051608
3.84749357 12.42266793 8.51334863
5.78095857 10.48920273 11.24768352
5.78095857 12.42266793 7.14618102
1.62465251 9.12015278 0.51153480
5.62649722 5.85395761 4.02914789
6.16354064 13.86334351 8.05045683
7.31384497 5.48534248 5.63983385
1.87650303 6.46446267 12.16240356
5.55224745 14.66547647 15.27432425
3.72957077 6.74768346 8.61350273
2.71579691 14.02025759 1.84960093
3.84749357 14.35613284 9.88051608
3.84749357 8.55573782 8.51334863
5.78095857 14.35613284 11.24768352
5.78095857 8.55573782 7.14618102
3.84749357 10.48920273 15.34918602
3.84749357 12.42266793 13.98201858
5.78095857 10.48920273 0.31034363
5.78095857 12.42266793 12.61485113
1.01836205 26.47838007 1.62942966
6.05554850 4.97683214 10.74609159
2.02805374 17.02187520 15.27268299
0.59791980 4.24968060 12.05250134
3.48988484 6.06316489 0.10274083
3.51082589 17.52618541 14.71045461
5.84945582 7.45312609 14.90038206
6.67651334 5.14048566 11.00687102
3.84749357 14.35613284 15.34918602
3.84749357 8.55573782 13.98201858
5.78095857 14.35613284 0.31034363
5.78095857 8.55573782 12.61485113
5.58683845 17.50176665 8.52601424
1.39102165 6.97361496 4.21228736
2.72544575 7.45391806 10.11955131
0.93340923 6.37481298 11.81393614
3.10253345 7.71741072 15.24798653
1.47956607 6.79756602 0.39635608
2.63341189 8.29692411 4.59977468
5.20907164 6.64778909 4.40484651
6.50588258 7.48565871 10.02629775
5.08031185 6.49070734 11.74050874
7.10689260 8.25410183 15.36002711
5.41513826 6.70310016 0.38071032
6.42764639 6.68758924 5.00206629
0.29697234 4.60959741 1.28400653
1.95145837 3.38859726 1.54133135
2.88199501 21.58176598 15.39491876
4.21860400 9.84121109 6.60735680
6.31084747 21.58058628 7.53311365
6.35240715 19.62983690 10.36311018
4.46873073 23.90957657 10.23113646
0.87157563 17.86794580 1.72482289
3.15097054 3.45096434 16.08517620
6.62184725 16.27214277 7.00202141
5.01024625 17.73125747 8.57788266
5.30775980 19.55484951 3.83321403
0.58355129 6.54046379 2.29920912
2.86468671 8.18521393 12.39191642
7.38882582 4.91092852 8.23753768
2.57939327 6.65915056 1.38031112
1.10380542 5.75615903 13.83197495
1.77825958 6.93768357 7.26653436
4.51918217 6.30872374 2.33175601
6.82959969 8.15463021 12.36932535
3.65869976 4.98043701 7.82797099
6.34602950 6.96936615 1.33734690
4.95471837 5.61157405 13.82819156
5.54924718 6.18377750 7.01793672
5.87718898 27.67368526 14.54785382
3.41026219 27.46005324 5.37066946
7.69096894 22.30473561 2.56777156
3.66252841 3.77901439 6.68545318
3.29064320 18.10513713 4.67380155
4.27001592 27.62046372 1.81339107
7.65788813 24.32814571 9.59549693
1.76234925 9.05713493 1.88605361
6.43120397 18.79654973 14.69753373
7.50859741 10.38095223 1.98303774
4.49146626 1.90719974 4.05819244
3.92842393 24.21961936 14.05065985
6.27899054 28.32464095 13.11860243
7.04884310 24.04733329 13.70936972
2.47216810 12.81148005 11.85397025
4.28642539 7.25714832 16.08464202
7.30395661 7.70617337 14.18756259
5.03194599 19.60880780 4.55764339
2.43267886 6.02916931 14.82876983
4.79690625 22.75076984 4.03988448
7.36881330 24.45828105 8.17665695
7.45960859 26.19725735 16.29199496
5.47964584 28.40578933 9.83247058
5.39946868 20.98437315 7.49398072
4.46683647 7.45693137 4.99898671
1.49765456 23.14786123 11.68290724
1.60081297 17.10698115 11.37911732
0.06130337 5.22531975 12.41362781
3.00595896 7.95604281 12.01185398
0.17178643 26.76810431 9.73935171
7.30185184 20.89555700 5.79972912
6.55225233 16.03589856 6.95724104
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 65669
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 65546
maximum and minimum number of plane-waves per node : 65669 65546
maximum number of plane-waves: 65669
maximum index in each direction:
IXMAX= 12 IYMAX= 46 IZMAX= 26
IXMIN= -13 IYMIN= -46 IZMIN= -26
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 192 to avoid them
WARNING: aliasing errors must be expected set NGZ to 108 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 478326. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 17495. kBytes
fftplans : 42796. kBytes
grid : 115745. kBytes
one-center: 506. kBytes
wavefun : 271784. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 93 NGZ = 53
(NGX = 80 NGY =280 NGZ =160)
gives a total of 123225 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 596.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2263
Maximum index for augmentation-charges 1447 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.116
Maximum number of real-space cells 5x 2x 3
Maximum number of reciprocal cells 2x 5x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1569
total energy-change (2. order) : 0.6158679E+04 (-0.2115731E+05)
number of electron 596.0000000 magnetization
augmentation part 596.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -92554.50942811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -23.27795526
PAW double counting = 17790.24269933 -16131.85940550
entropy T*S EENTRO = 0.03027949
eigenvalues EBANDS = -794.38683742
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6158.67921011 eV
energy without entropy = 6158.64893062 energy(sigma->0) = 6158.66911695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2106
total energy-change (2. order) :-0.4068200E+04 (-0.3861516E+04)
number of electron 596.0000000 magnetization
augmentation part 596.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -92554.50942811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -23.27795526
PAW double counting = 17790.24269933 -16131.85940550
entropy T*S EENTRO = -0.05390245
eigenvalues EBANDS = -4862.50313788
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2090.47872771 eV
energy without entropy = 2090.53263016 energy(sigma->0) = 2090.49669519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2337
total energy-change (2. order) :-0.7379088E+03 (-0.7041174E+03)
number of electron 596.0000000 magnetization
augmentation part 596.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -92554.50942811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -23.27795526
PAW double counting = 17790.24269933 -16131.85940550
entropy T*S EENTRO = 0.01438668
eigenvalues EBANDS = -5600.48020597
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1352.56994875 eV
energy without entropy = 1352.55556207 energy(sigma->0) = 1352.56515319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2238
total energy-change (2. order) :-0.4765088E+02 (-0.4515236E+02)
number of electron 596.0000000 magnetization
augmentation part 596.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -92554.50942811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -23.27795526
PAW double counting = 17790.24269933 -16131.85940550
entropy T*S EENTRO = 0.01844643
eigenvalues EBANDS = -5648.13514321
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1304.91907125 eV
energy without entropy = 1304.90062483 energy(sigma->0) = 1304.91292245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2274
total energy-change (2. order) :-0.2300368E+01 (-0.2269956E+01)
number of electron 596.0000005 magnetization
augmentation part -4.5055162 magnetization
Broyden mixing:
rms(total) = 0.30774E+03 rms(broyden)= 0.30774E+03
rms(prec ) = 0.30781E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -92554.50942811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -23.27795526
PAW double counting = 17790.24269933 -16131.85940550
entropy T*S EENTRO = 0.01769841
eigenvalues EBANDS = -5650.43476355
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1302.61870290 eV
energy without entropy = 1302.60100449 energy(sigma->0) = 1302.61280343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2718
total energy-change (2. order) :-0.6798331E+03 (-0.8468218E+03)
number of electron 596.0000013 magnetization
augmentation part -12.0241907 magnetization
Broyden mixing:
rms(total) = 0.11682E+03 rms(broyden)= 0.11682E+03
rms(prec ) = 0.11897E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9607
0.9607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -95852.51847914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.26249581
PAW double counting = 7758008.28488874 -7756392.81785690
entropy T*S EENTRO = -0.02983276
eigenvalues EBANDS = -3061.83546299
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 622.78561034 eV
energy without entropy = 622.81544309 energy(sigma->0) = 622.79555459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2856
total energy-change (2. order) :-0.8066188E+04 (-0.1350631E+05)
number of electron 596.0000005 magnetization
augmentation part -4.0211831 magnetization
Broyden mixing:
rms(total) = 0.16277E+03 rms(broyden)= 0.16277E+03
rms(prec ) = 0.16803E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7190
1.0556 0.3824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -88400.06097365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 23.54418999
PAW double counting = 9762597.70057933 -9760979.72429237
entropy T*S EENTRO = 0.02462862
eigenvalues EBANDS = -18557.32686901
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7443.40287952 eV
energy without entropy = -7443.42750813 energy(sigma->0) = -7443.41108905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2316
total energy-change (2. order) : 0.8987580E+04 (-0.3155213E+04)
number of electron 595.9999977 magnetization
augmentation part -5.9779679 magnetization
Broyden mixing:
rms(total) = 0.95778E+02 rms(broyden)= 0.95778E+02
rms(prec ) = 0.97321E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5173
1.0892 0.3316 0.1311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -91325.31246219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -12.16215156
PAW double counting = 9060492.65055020 -9058870.30441083
entropy T*S EENTRO = 0.00019315
eigenvalues EBANDS = -6613.13422017
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1544.17735618 eV
energy without entropy = 1544.17716303 energy(sigma->0) = 1544.17729180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2202
total energy-change (2. order) :-0.1391868E+03 (-0.5274742E+03)
number of electron 596.0000008 magnetization
augmentation part -3.7592246 magnetization
Broyden mixing:
rms(total) = 0.93580E+02 rms(broyden)= 0.93579E+02
rms(prec ) = 0.94218E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4097
1.0694 0.2851 0.2141 0.0702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -92076.02148403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -9.38315605
PAW double counting = 9428113.96447485 -9426493.99343769
entropy T*S EENTRO = -0.00578165
eigenvalues EBANDS = -6002.00991488
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1404.99055812 eV
energy without entropy = 1404.99633978 energy(sigma->0) = 1404.99248534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2103
total energy-change (2. order) :-0.2280573E+03 (-0.1117845E+03)
number of electron 596.0000014 magnetization
augmentation part -1.5087782 magnetization
Broyden mixing:
rms(total) = 0.10878E+03 rms(broyden)= 0.10878E+03
rms(prec ) = 0.10945E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4591
1.2255 0.2794 0.3213 0.2346 0.2346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -91941.65222402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -11.40105793
PAW double counting = 9131957.49759229 -9130336.45450654
entropy T*S EENTRO = 0.00892650
eigenvalues EBANDS = -6363.50534771
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1176.93324018 eV
energy without entropy = 1176.92431368 energy(sigma->0) = 1176.93026468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) : 0.5145996E+02 (-0.2261408E+02)
number of electron 595.9999948 magnetization
augmentation part -7.0764855 magnetization
Broyden mixing:
rms(total) = 0.11606E+03 rms(broyden)= 0.11606E+03
rms(prec ) = 0.11668E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4219
1.1650 0.2683 0.2683 0.2777 0.2777 0.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -92034.90409717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3.25146613
PAW double counting = 10266320.99114077-10264705.80214898
entropy T*S EENTRO = 0.01738241
eigenvalues EBANDS = -6227.60039893
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1228.39320180 eV
energy without entropy = 1228.37581939 energy(sigma->0) = 1228.38740766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1885915E+03 (-0.6875322E+01)
number of electron 595.9999951 magnetization
augmentation part -7.3130418 magnetization
Broyden mixing:
rms(total) = 0.11976E+03 rms(broyden)= 0.11976E+03
rms(prec ) = 0.12051E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4519
1.1590 0.4561 0.3271 0.3271 0.3271 0.3271 0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -91762.34092072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4.86531018
PAW double counting = 9608808.47087223 -9607192.37878270
entropy T*S EENTRO = 0.00521923
eigenvalues EBANDS = -6691.25986733
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1039.80168847 eV
energy without entropy = 1039.79646924 energy(sigma->0) = 1039.79994872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) :-0.1430255E+03 (-0.4993081E+01)
number of electron 595.9999952 magnetization
augmentation part -8.8509489 magnetization
Broyden mixing:
rms(total) = 0.11462E+03 rms(broyden)= 0.11462E+03
rms(prec ) = 0.11576E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4188
1.1611 0.5073 0.3593 0.3593 0.3261 0.3261 0.2412 0.0702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -91591.04614102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6.76517604
PAW double counting = 10096910.32874984-10095295.05506872
entropy T*S EENTRO = -0.05983091
eigenvalues EBANDS = -7006.59658759
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 896.77615522 eV
energy without entropy = 896.83598613 energy(sigma->0) = 896.79609886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1842
total energy-change (2. order) : 0.6647147E+02 (-0.1116482E+01)
number of electron 595.9999970 magnetization
augmentation part -7.7558508 magnetization
Broyden mixing:
rms(total) = 0.11347E+03 rms(broyden)= 0.11347E+03
rms(prec ) = 0.11448E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4079
1.1608 0.5708 0.3997 0.3997 0.3214 0.3214 0.2421 0.1276 0.1276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -91677.32490802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6.33452903
PAW double counting = 10325934.26523530-10324319.21858711
entropy T*S EENTRO = 0.08084343
eigenvalues EBANDS = -6853.32934931
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 963.24762090 eV
energy without entropy = 963.16677747 energy(sigma->0) = 963.22067309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.3449233E+02 (-0.5247279E+00)
number of electron 595.9999948 magnetization
augmentation part -8.7024167 magnetization
Broyden mixing:
rms(total) = 0.11205E+03 rms(broyden)= 0.11205E+03
rms(prec ) = 0.11310E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3879
1.1598 0.4549 0.3942 0.3942 0.2885 0.3251 0.3251 0.2429 0.1473 0.1473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -91729.68080649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.52402198
PAW double counting = 10551307.06001288-10549692.51521248
entropy T*S EENTRO = -0.02680176
eigenvalues EBANDS = -6767.06111938
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 997.73995234 eV
energy without entropy = 997.76675410 energy(sigma->0) = 997.74888626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1878
total energy-change (2. order) :-0.5906777E+01 (-0.1437530E+00)
number of electron 595.9999950 magnetization
augmentation part -9.0628077 magnetization
Broyden mixing:
rms(total) = 0.11235E+03 rms(broyden)= 0.11235E+03
rms(prec ) = 0.11342E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3959
1.1630 0.4919 0.4919 0.4242 0.4242 0.3200 0.3200 0.2430 0.1847 0.1847
0.1074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -91712.82475388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.31802958
PAW double counting = 10498626.91151350-10497012.25525545
entropy T*S EENTRO = -0.07142709
eigenvalues EBANDS = -6789.68478926
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 991.83317498 eV
energy without entropy = 991.90460208 energy(sigma->0) = 991.85698401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) : 0.1842666E+02 (-0.2530972E+01)
number of electron 595.9999945 magnetization
augmentation part -8.6865757 magnetization
Broyden mixing:
rms(total) = 0.11212E+03 rms(broyden)= 0.11212E+03
rms(prec ) = 0.11313E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5128
1.1690 0.9278 0.9278 0.6423 0.6423 0.3285 0.3285 0.2969 0.2969 0.2607
0.2004 0.1322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -91740.24840031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6.61713583
PAW double counting = 10505927.75860030-10504313.00650732
entropy T*S EENTRO = -0.00651820
eigenvalues EBANDS = -6743.29433192
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1010.25983597 eV
energy without entropy = 1010.26635417 energy(sigma->0) = 1010.26200870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.4217626E+02 (-0.1118926E+02)
number of electron 595.9999934 magnetization
augmentation part -7.6843564 magnetization
Broyden mixing:
rms(total) = 0.11106E+03 rms(broyden)= 0.11106E+03
rms(prec ) = 0.11203E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5606
1.1684 1.1684 1.1324 0.7977 0.7977 0.3490 0.3490 0.3352 0.3352 0.2703
0.2274 0.2274 0.1301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -91623.37976038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4.69013489
PAW double counting = 10464585.73705268-10462970.71627269
entropy T*S EENTRO = -0.01380205
eigenvalues EBANDS = -6900.67363468
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 968.08357535 eV
energy without entropy = 968.09737740 energy(sigma->0) = 968.08817604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2325
total energy-change (2. order) :-0.1066301E+03 (-0.3223376E+02)
number of electron 595.9999924 magnetization
augmentation part -7.8694628 magnetization
Broyden mixing:
rms(total) = 0.11495E+03 rms(broyden)= 0.11495E+03
rms(prec ) = 0.11571E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5904
1.3650 1.3650 1.1242 0.8999 0.8999 0.3754 0.3754 0.3467 0.3467 0.2927
0.2927 0.2308 0.2215 0.1304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -91611.26480389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3.13083067
PAW double counting = 9424642.04526040 -9423026.75223731
entropy T*S EENTRO = 0.00417469
eigenvalues EBANDS = -7018.14959728
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 861.45348486 eV
energy without entropy = 861.44931017 energy(sigma->0) = 861.45209329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2301
total energy-change (2. order) :-0.5064773E+05 (-0.1239645E+05)
number of electron 595.9999922 magnetization
augmentation part -6.9380291 magnetization
Broyden mixing:
rms(total) = 0.12095E+03 rms(broyden)= 0.12095E+03
rms(prec ) = 0.12189E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5624
1.3775 1.3775 1.1242 0.8721 0.8721 0.3663 0.3663 0.3151 0.3151 0.3062
0.3062 0.2446 0.2315 0.2315 0.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -91289.64982502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12.90456530
PAW double counting = 7477074.93477202 -7475474.34864048
entropy T*S EENTRO = -0.05121080
eigenvalues EBANDS = -57982.50173875
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49786.27222014 eV
energy without entropy = -49786.22100935 energy(sigma->0) = -49786.25514988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2658
total energy-change (2. order) : 0.4637011E+05 (-0.1350269E+05)
number of electron 595.9999922 magnetization
augmentation part -6.5906812 magnetization
Broyden mixing:
rms(total) = 0.13399E+03 rms(broyden)= 0.13399E+03
rms(prec ) = 0.13476E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5258
1.3627 1.3627 1.1378 0.8547 0.8547 0.3421 0.3421 0.2890 0.2890 0.3084
0.3084 0.2379 0.2294 0.2294 0.1322 0.1322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -91370.25685047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 10.56339840
PAW double counting = 6909859.17000053 -6908231.49708102
entropy T*S EENTRO = 0.02169083
eigenvalues EBANDS = -11556.60192682
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3416.16091098 eV
energy without entropy = -3416.18260180 energy(sigma->0) = -3416.16814125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2736
total energy-change (2. order) : 0.4249010E+04 (-0.1250466E+04)
number of electron 595.9999931 magnetization
augmentation part -7.1020693 magnetization
Broyden mixing:
rms(total) = 0.14058E+03 rms(broyden)= 0.14058E+03
rms(prec ) = 0.14122E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5437
1.4257 1.4257 1.2826 0.8145 0.8145 0.4468 0.4468 0.3576 0.3576 0.3474
0.3474 0.2559 0.2559 0.1966 0.1302 0.1684 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -91415.11313277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 11.11693126
PAW double counting = 7134261.97943820 -7132640.03966663
entropy T*S EENTRO = -0.00192342
eigenvalues EBANDS = -7257.53219089
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 832.84931332 eV
energy without entropy = 832.85123675 energy(sigma->0) = 832.84995446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2340
total energy-change (2. order) :-0.8866907E+03 (-0.6313562E+03)
number of electron 595.9999865 magnetization
augmentation part -4.7969426 magnetization
Broyden mixing:
rms(total) = 0.16619E+03 rms(broyden)= 0.16619E+03
rms(prec ) = 0.16674E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5178
1.4094 1.4094 1.2187 0.7956 0.7956 0.5075 0.5075 0.3628 0.3628 0.3427
0.3427 0.2564 0.2564 0.2048 0.1483 0.1483 0.1292 0.1225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -91585.59245182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 23.79017846
PAW double counting = 6201655.43787693 -6200032.66856687
entropy T*S EENTRO = 0.03474637
eigenvalues EBANDS = -7987.28306576
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.84142510 eV
energy without entropy = -53.87617147 energy(sigma->0) = -53.85300722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1869
total energy-change (2. order) : 0.2255766E+04 (-0.9805125E+04)
number of electron 595.9999901 magnetization
augmentation part -7.4426120 magnetization
Broyden mixing:
rms(total) = 0.15921E+03 rms(broyden)= 0.15921E+03
rms(prec ) = 0.15979E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5166
1.4416 1.4416 1.1846 0.9192 0.9192 0.4288 0.4288 0.3736 0.3736 0.3555
0.3555 0.2798 0.2798 0.2339 0.2339 0.1302 0.1460 0.1449 0.1449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -91728.83867618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 19.57385599
PAW double counting = 6403473.87713018 -6400354.05804326
entropy T*S EENTRO = 0.01338015
eigenvalues EBANDS = -7081.08323261
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2201.92427185 eV
energy without entropy = 2201.91089171 energy(sigma->0) = 2201.91981180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2421
total energy-change (2. order) :-0.2347305E+04 (-0.5069273E+03)
number of electron 595.9999858 magnetization
augmentation part -5.7387215 magnetization
Broyden mixing:
rms(total) = 0.15937E+03 rms(broyden)= 0.15937E+03
rms(prec ) = 0.15998E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5226
1.4228 1.4228 1.2538 0.9580 0.9580 0.5125 0.5125 0.4014 0.4014 0.3575
0.3575 0.2962 0.2962 0.2501 0.2501 0.2251 0.1545 0.1545 0.1302 0.1375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -91733.67255100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.36578014
PAW double counting = 6215102.77501424 -6213489.13244355
entropy T*S EENTRO = -0.05085559
eigenvalues EBANDS = -7925.10506653
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.38026471 eV
energy without entropy = -145.32940912 energy(sigma->0) = -145.36331285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2397
total energy-change (2. order) :-0.2464440E+03 (-0.1067423E+03)
number of electron 595.9999851 magnetization
augmentation part -6.4631244 magnetization
Broyden mixing:
rms(total) = 0.14031E+03 rms(broyden)= 0.14031E+03
rms(prec ) = 0.14083E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5250
1.3979 1.3979 1.2193 0.9891 0.9891 0.6136 0.6136 0.4354 0.4354 0.3512
0.3512 0.3006 0.3006 0.2929 0.2929 0.2327 0.2327 0.1532 0.1532 0.1302
0.1425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -92366.33785278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.90130397
PAW double counting = 6121899.70229678 -6120287.55068900
entropy T*S EENTRO = -0.01664385
eigenvalues EBANDS = -7549.96252599
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.82425328 eV
energy without entropy = -391.80760942 energy(sigma->0) = -391.81870533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2175
total energy-change (2. order) : 0.7904733E+02 (-0.3712301E+02)
number of electron 595.9999853 magnetization
augmentation part -6.1851810 magnetization
Broyden mixing:
rms(total) = 0.15945E+03 rms(broyden)= 0.15945E+03
rms(prec ) = 0.15995E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5157
1.3706 1.3706 1.1603 1.0236 1.0236 0.6763 0.6763 0.4526 0.4526 0.3542
0.3542 0.3080 0.3080 0.2944 0.2944 0.2312 0.2312 0.1536 0.1536 0.1858
0.1302 0.1408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -92410.61740871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.07174530
PAW double counting = 5840898.15228987 -5839274.70534649
entropy T*S EENTRO = -0.02114107
eigenvalues EBANDS = -7443.09692410
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -312.77692763 eV
energy without entropy = -312.75578656 energy(sigma->0) = -312.76988060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) : 0.1605080E+03 (-0.1359707E+02)
number of electron 595.9999857 magnetization
augmentation part -5.2976247 magnetization
Broyden mixing:
rms(total) = 0.16157E+03 rms(broyden)= 0.16157E+03
rms(prec ) = 0.16206E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5215
1.2766 1.2766 1.0583 1.0583 1.0920 0.8173 0.8173 0.4780 0.4780 0.3691
0.3691 0.3318 0.3318 0.3089 0.3089 0.2831 0.2831 0.2359 0.2359 0.1556
0.1556 0.1302 0.1420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -92450.06900317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.60575910
PAW double counting = 5706564.18631859 -5704952.80699666
entropy T*S EENTRO = 0.02019974
eigenvalues EBANDS = -7229.64501613
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.26888094 eV
energy without entropy = -152.28908068 energy(sigma->0) = -152.27561419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1899
total energy-change (2. order) : 0.7113298E+03 (-0.5122933E+02)
number of electron 595.9999865 magnetization
augmentation part -8.6406575 magnetization
Broyden mixing:
rms(total) = 0.14585E+03 rms(broyden)= 0.14585E+03
rms(prec ) = 0.14624E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5163
1.2412 1.2412 1.0832 1.0832 1.0873 0.8798 0.8798 0.5095 0.5095 0.3933
0.3933 0.3447 0.3447 0.3030 0.3030 0.2898 0.2898 0.2347 0.2347 0.1548
0.1548 0.1302 0.1638 0.1430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -92826.54016152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.71453367
PAW double counting = 5690956.54894811 -5689345.30679729
entropy T*S EENTRO = 0.04147736
eigenvalues EBANDS = -6141.83695637
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 559.06090154 eV
energy without entropy = 559.01942419 energy(sigma->0) = 559.04707576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) : 0.1790050E+03 (-0.1918096E+02)
number of electron 595.9999865 magnetization
augmentation part -7.9534833 magnetization
Broyden mixing:
rms(total) = 0.13538E+03 rms(broyden)= 0.13538E+03
rms(prec ) = 0.13567E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5085
1.2308 1.2308 1.0825 1.0825 1.0859 0.9239 0.9239 0.5069 0.5069 0.4102
0.4102 0.3482 0.3482 0.2835 0.2835 0.2857 0.2857 0.2366 0.2366 0.2137
0.2137 0.1554 0.1554 0.1302 0.1422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -93035.49868971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.45210745
PAW double counting = 5637015.21267551 -5635401.34304714
entropy T*S EENTRO = -0.04629689
eigenvalues EBANDS = -5758.15068758
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 738.06591923 eV
energy without entropy = 738.11221612 energy(sigma->0) = 738.08135153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2310523E+02 (-0.6613874E+01)
number of electron 595.9999888 magnetization
augmentation part -7.8552018 magnetization
Broyden mixing:
rms(total) = 0.13444E+03 rms(broyden)= 0.13444E+03
rms(prec ) = 0.13477E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5006
1.2197 1.2197 1.0812 1.0812 1.0694 0.9563 0.9563 0.5190 0.5190 0.4169
0.4169 0.3478 0.3478 0.2965 0.2965 0.2412 0.2412 0.2881 0.2881 0.2352
0.2352 0.1553 0.1553 0.1302 0.1428 0.1594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -93018.21572805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.14714642
PAW double counting = 5601447.41283602 -5599836.65909841
entropy T*S EENTRO = -0.02409784
eigenvalues EBANDS = -5795.14022803
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 714.96068769 eV
energy without entropy = 714.98478553 energy(sigma->0) = 714.96872030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.1484894E+07 (-0.1433222E+07)
number of electron 595.9979186 magnetization
augmentation part -10.0027507 magnetization
Broyden mixing:
rms(total) = 0.12860E+03 rms(broyden)= 0.12857E+03
rms(prec ) = 0.12881E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4879
1.2109 1.2109 1.1189 1.1189 1.0883 0.9626 0.9626 0.5279 0.5279 0.4132
0.4132 0.3510 0.3510 0.2872 0.2872 0.2208 0.2208 0.2818 0.2818 0.2399
0.2399 0.1558 0.1558 0.1302 0.1470 0.1333 0.1333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -93181.99430832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 42.76356798
PAW double counting = 5712392.29893204 -5710783.48607546
entropy T*S EENTRO = 0.02740129
eigenvalues EBANDS = -1490521.57448048
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1484179.52510537 eV
energy without entropy = -1484179.55250666 energy(sigma->0) = -1484179.53423914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1662
total energy-change (2. order) : 0.1485749E+07 (-0.1844615E+04)
number of electron 596.0030055 magnetization
augmentation part -8.2533604 magnetization
Broyden mixing:
rms(total) = 0.11796E+03 rms(broyden)= 0.11794E+03
rms(prec ) = 0.11817E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4868
1.2038 1.2038 1.1220 1.1220 0.9958 0.9958 1.0861 0.5488 0.5488 0.4237
0.4237 0.3520 0.3520 0.2796 0.2796 0.3011 0.3011 0.3104 0.2478 0.2478
0.2311 0.1832 0.1832 0.1553 0.1553 0.1302 0.1419 0.1049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -93445.93365639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.29482679
PAW double counting = 5699911.42250179 -5698294.19169843
entropy T*S EENTRO = -0.05289862
eigenvalues EBANDS = -4526.91123691
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1569.06769580 eV
energy without entropy = 1569.12059443 energy(sigma->0) = 1569.08532868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.4041861E+03 (-0.2922818E+03)
number of electron 595.9999841 magnetization
augmentation part -8.5693020 magnetization
Broyden mixing:
rms(total) = 0.11264E+03 rms(broyden)= 0.11264E+03
rms(prec ) = 0.11283E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4943
1.1975 1.1975 1.1964 1.1964 1.0486 1.0486 1.0751 0.5682 0.5682 0.4425
0.4425 0.3946 0.3946 0.3454 0.3454 0.3254 0.2959 0.2959 0.2711 0.2393
0.2393 0.2039 0.1536 0.1536 0.1500 0.1500 0.1416 0.1302 0.1232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -93596.55240828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.00702900
PAW double counting = 5992616.35109407 -5990977.41237612
entropy T*S EENTRO = -0.00397714
eigenvalues EBANDS = -4798.94764753
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1164.88157158 eV
energy without entropy = 1164.88554872 energy(sigma->0) = 1164.88289729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1818
total energy-change (2. order) : 0.2647618E+03 (-0.1707721E+04)
number of electron 596.0003209 magnetization
augmentation part -10.1758225 magnetization
Broyden mixing:
rms(total) = 0.11223E+03 rms(broyden)= 0.11223E+03
rms(prec ) = 0.11240E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5010
1.1909 1.1909 1.3025 1.3025 1.1144 1.1144 1.0116 0.6010 0.6010 0.4588
0.4588 0.4208 0.4208 0.3553 0.3553 0.2697 0.2697 0.2872 0.2872 0.2669
0.2669 0.2616 0.2297 0.1544 0.1544 0.1302 0.1419 0.1498 0.1498 0.1124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -93477.90639300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.52577851
PAW double counting = 6208961.02589451 -6207350.62802580
entropy T*S EENTRO = 0.04277370
eigenvalues EBANDS = -4624.85653938
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1429.64334614 eV
energy without entropy = 1429.60057244 energy(sigma->0) = 1429.62908824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2601
total energy-change (2. order) :-0.5628987E+03 (-0.4375212E+03)
number of electron 596.0115478 magnetization
augmentation part -6.6842787 magnetization
Broyden mixing:
rms(total) = 0.12263E+03 rms(broyden)= 0.12263E+03
rms(prec ) = 0.12290E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4859
1.1904 1.1904 1.3008 1.3008 1.1212 1.1212 1.0146 0.6025 0.6025 0.4589
0.4589 0.4207 0.4207 0.3552 0.3552 0.2689 0.2689 0.2836 0.2836 0.2712
0.2712 0.2594 0.2302 0.1544 0.1544 0.1302 0.1419 0.1498 0.1498 0.0184
0.1122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -93477.52435262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.41458362
PAW double counting = 6244303.25116534 -6242696.93431280
entropy T*S EENTRO = -0.03047890
eigenvalues EBANDS = -5184.87180797
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 866.74465424 eV
energy without entropy = 866.77513315 energy(sigma->0) = 866.75481388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2382
total energy-change (2. order) :-0.1414206E+03 (-0.2058776E+03)
number of electron 595.9998833 magnetization
augmentation part -6.1646088 magnetization
Broyden mixing:
rms(total) = 0.12096E+03 rms(broyden)= 0.12096E+03
rms(prec ) = 0.12126E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4777
1.1899 1.1899 1.3033 1.3033 1.1545 1.1545 1.0104 0.6075 0.6075 0.4543
0.4543 0.4272 0.4272 0.3545 0.3545 0.2496 0.2496 0.2829 0.2829 0.2722
0.2722 0.2559 0.2297 0.1547 0.1547 0.1510 0.1510 0.1302 0.1421 0.1055
0.1055 0.1036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -93456.14704950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.61239621
PAW double counting = 6268364.64758351 -6266757.39851219
entropy T*S EENTRO = -0.07582900
eigenvalues EBANDS = -5348.75441665
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 725.32402997 eV
energy without entropy = 725.39985896 energy(sigma->0) = 725.34930630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.2125369E+02 (-0.1565537E+02)
number of electron 596.0005208 magnetization
augmentation part -6.8489114 magnetization
Broyden mixing:
rms(total) = 0.12083E+03 rms(broyden)= 0.12083E+03
rms(prec ) = 0.12114E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4824
1.1949 1.1949 1.3596 1.3596 1.2135 1.2135 0.9795 0.6232 0.6232 0.4182
0.4182 0.4401 0.4401 0.3509 0.3509 0.2864 0.2864 0.2996 0.2996 0.2601
0.2601 0.2452 0.2452 0.2356 0.2356 0.1544 0.1544 0.1562 0.1562 0.1302
0.1415 0.1182 0.0746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -93440.74557384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.27007693
PAW double counting = 6328161.96295793 -6326555.80072372
entropy T*S EENTRO = -0.06956592
eigenvalues EBANDS = -5383.98668497
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 704.07034399 eV
energy without entropy = 704.13990991 energy(sigma->0) = 704.09353263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2672252E+00 (-0.1651404E+02)
number of electron 596.0057282 magnetization
augmentation part -4.8837139 magnetization
Broyden mixing:
rms(total) = 0.10830E+03 rms(broyden)= 0.10830E+03
rms(prec ) = 0.10864E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4814
1.3825 1.3825 1.1992 1.1992 1.2458 1.2458 0.9548 0.6318 0.6318 0.4379
0.4379 0.4562 0.4562 0.3440 0.3440 0.3448 0.3448 0.2935 0.2935 0.2764
0.2764 0.2369 0.2369 0.2314 0.2314 0.1546 0.1546 0.1579 0.1579 0.1302
0.1411 0.1561 0.1223 0.0784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -93558.97455418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.10700427
PAW double counting = 6793764.34167606 -6792159.00768203
entropy T*S EENTRO = 0.05425463
eigenvalues EBANDS = -5264.15743754
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 703.80311880 eV
energy without entropy = 703.74886417 energy(sigma->0) = 703.78503392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2046
total energy-change (2. order) : 0.1908811E+03 (-0.9530664E+01)
number of electron 596.0031587 magnetization
augmentation part -4.5224795 magnetization
Broyden mixing:
rms(total) = 0.78336E+02 rms(broyden)= 0.78336E+02
rms(prec ) = 0.78753E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4882
1.4764 1.4764 1.2021 1.2021 1.2219 1.2219 0.9249 0.6542 0.6542 0.4762
0.4762 0.4392 0.4392 0.4123 0.4123 0.3624 0.3624 0.3227 0.3227 0.2487
0.2487 0.2388 0.2388 0.2442 0.2442 0.2331 0.2331 0.1602 0.1602 0.1545
0.1545 0.1302 0.1415 0.1197 0.0772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -93735.75724847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.11363140
PAW double counting = 7202286.61637724 -7200682.16228892
entropy T*S EENTRO = -0.03667743
eigenvalues EBANDS = -4895.52941149
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 894.68423992 eV
energy without entropy = 894.72091735 energy(sigma->0) = 894.69646573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.1243131E+02 (-0.3977805E+01)
number of electron 596.0014939 magnetization
augmentation part -4.9167218 magnetization
Broyden mixing:
rms(total) = 0.67507E+02 rms(broyden)= 0.67507E+02
rms(prec ) = 0.68057E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4920
1.5788 1.5788 1.2038 1.2038 1.1852 1.1852 0.9108 0.6890 0.6890 0.5213
0.5213 0.4582 0.4582 0.4356 0.4356 0.3619 0.3619 0.2776 0.2776 0.3020
0.3020 0.2642 0.2642 0.2264 0.2264 0.2486 0.2318 0.2161 0.1545 0.1545
0.1590 0.1590 0.1302 0.1415 0.1198 0.0773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -93822.79723668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.89400098
PAW double counting = 6920496.32924013 -6918890.06708844
entropy T*S EENTRO = -0.00852224
eigenvalues EBANDS = -4828.53731741
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 882.25293392 eV
energy without entropy = 882.26145616 energy(sigma->0) = 882.25577467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3354598E+04 (-0.4948521E+03)
number of electron 596.0206495 magnetization
augmentation part -4.0275466 magnetization
Broyden mixing:
rms(total) = 0.10814E+03 rms(broyden)= 0.10814E+03
rms(prec ) = 0.10857E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4788
1.5787 1.5787 1.2037 1.2037 1.1856 1.1856 0.9099 0.6882 0.6882 0.5197
0.5197 0.4593 0.4593 0.4355 0.4355 0.3620 0.3620 0.2777 0.2777 0.3015
0.3015 0.2644 0.2644 0.2268 0.2268 0.2499 0.2315 0.2167 0.1545 0.1545
0.1590 0.1590 0.0057 0.1302 0.1415 0.1198 0.0773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -94020.71068510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.15591118
PAW double counting = 6707641.31475791 -6706041.56731977
entropy T*S EENTRO = 0.00786786
eigenvalues EBANDS = -7984.98522915
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2472.34483949 eV
energy without entropy = -2472.35270735 energy(sigma->0) = -2472.34746211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1602
total energy-change (2. order) : 0.3591820E+04 (-0.7012192E+03)
number of electron 596.0203064 magnetization
augmentation part -3.6326045 magnetization
Broyden mixing:
rms(total) = 0.93341E+02 rms(broyden)= 0.93341E+02
rms(prec ) = 0.93772E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4800
1.5050 1.5050 1.2063 1.2063 1.2575 1.2575 0.9394 0.7336 0.7336 0.5485
0.5485 0.4407 0.4407 0.4549 0.4549 0.3583 0.3583 0.3546 0.3015 0.3015
0.2856 0.2856 0.2830 0.2375 0.2375 0.2343 0.2343 0.2199 0.2199 0.1545
0.1545 0.1592 0.1592 0.1302 0.1415 0.0017 0.1198 0.0773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -94020.55783663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.78918457
PAW double counting = 6703223.05864452 -6701623.02819714
entropy T*S EENTRO = 0.03497407
eigenvalues EBANDS = -4394.26114602
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1119.47548095 eV
energy without entropy = 1119.44050688 energy(sigma->0) = 1119.46382293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1962867E+03 (-0.1982216E+03)
number of electron 596.0092841 magnetization
augmentation part -5.0704912 magnetization
Broyden mixing:
rms(total) = 0.98721E+02 rms(broyden)= 0.98720E+02
rms(prec ) = 0.99018E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4972
1.5662 1.5662 1.2149 1.2149 1.2429 1.2429 0.8959 0.8959 0.9258 0.5907
0.5907 0.5731 0.5731 0.4475 0.4475 0.3652 0.3652 0.3477 0.3477 0.2967
0.2967 0.2877 0.2877 0.2685 0.2560 0.2560 0.2355 0.2355 0.2300 0.2300
0.1545 0.1545 0.1593 0.1593 0.1302 0.1415 0.0017 0.1197 0.0773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -93956.93520224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.79550255
PAW double counting = 7058086.65056131 -7056487.89900043
entropy T*S EENTRO = -0.03126211
eigenvalues EBANDS = -4653.83163208
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 923.18882457 eV
energy without entropy = 923.22008668 energy(sigma->0) = 923.19924528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) : 0.2620668E+03 (-0.7266750E+02)
number of electron 596.0643686 magnetization
augmentation part -3.8883260 magnetization
Broyden mixing:
rms(total) = 0.48195E+02 rms(broyden)= 0.48194E+02
rms(prec ) = 0.48853E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5002
1.6394 1.6394 1.2157 1.2157 1.3529 1.3529 0.8915 0.8915 0.5878 0.5878
0.7216 0.6284 0.6284 0.4551 0.4551 0.3691 0.3691 0.3936 0.3578 0.3578
0.2885 0.2885 0.2888 0.2888 0.2284 0.2284 0.2430 0.2430 0.2365 0.2336
0.2336 0.1592 0.1592 0.1545 0.1545 0.0017 0.1302 0.1415 0.1198 0.0773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -94585.98391349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.29029169
PAW double counting = 9167141.62881036 -9165548.89734567
entropy T*S EENTRO = -0.01878024
eigenvalues EBANDS = -3761.20332034
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1185.25559989 eV
energy without entropy = 1185.27438013 energy(sigma->0) = 1185.26185997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) : 0.1771191E+03 (-0.3321364E+03)
number of electron 596.0252456 magnetization
augmentation part -5.1124628 magnetization
Broyden mixing:
rms(total) = 0.40982E+02 rms(broyden)= 0.40979E+02
rms(prec ) = 0.41482E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4995
1.7895 1.7895 1.3574 1.3574 1.2156 1.2156 0.8811 0.8811 0.5835 0.5835
0.6611 0.5939 0.5939 0.4650 0.4650 0.3808 0.3808 0.3575 0.3575 0.2918
0.2918 0.3316 0.3316 0.2347 0.2347 0.2673 0.2673 0.2501 0.2501 0.2614
0.2306 0.2306 0.1593 0.1593 0.1545 0.1545 0.0017 0.1302 0.1415 0.1198
0.0773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -94497.32370277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.40502378
PAW double counting = 10259696.71415048-10258088.26050058
entropy T*S EENTRO = 0.03401508
eigenvalues EBANDS = -3688.63411424
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1362.37472933 eV
energy without entropy = 1362.34071425 energy(sigma->0) = 1362.36339097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1749
total energy-change (2. order) : 0.1955025E+03 (-0.1003472E+03)
number of electron 595.9900488 magnetization
augmentation part -5.4567811 magnetization
Broyden mixing:
rms(total) = 0.33035E+02 rms(broyden)= 0.33035E+02
rms(prec ) = 0.33708E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4985
1.8249 1.8249 1.3814 1.3814 1.2155 1.2155 0.8794 0.8794 0.5795 0.5795
0.6507 0.5632 0.5632 0.5028 0.5028 0.3825 0.3825 0.3634 0.3634 0.2993
0.2993 0.3192 0.3192 0.3047 0.3047 0.2352 0.2352 0.2838 0.2595 0.2595
0.2284 0.2275 0.2275 0.1593 0.1593 0.1545 0.1545 0.0017 0.1302 0.1415
0.1198 0.0773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -94529.46693041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.39659389
PAW double counting = 10052121.66918081-10050531.08551252
entropy T*S EENTRO = -0.00338403
eigenvalues EBANDS = -3444.07262151
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1557.87718382 eV
energy without entropy = 1557.88056785 energy(sigma->0) = 1557.87831183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2178
total energy-change (2. order) :-0.4842111E+04 (-0.1077150E+04)
number of electron 613.1615981 magnetization
augmentation part 3.6020233 magnetization
Broyden mixing:
rms(total) = 0.49672E+02 rms(broyden)= 0.49564E+02
rms(prec ) = 0.51637E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4873
1.7442 1.7442 1.4044 1.4044 1.2158 1.2158 0.8834 0.8834 0.5811 0.5811
0.6728 0.5688 0.5688 0.4886 0.4886 0.3902 0.3902 0.3659 0.3659 0.3272
0.3272 0.2967 0.2967 0.2983 0.2983 0.2734 0.2734 0.2338 0.2338 0.2611
0.2289 0.2281 0.2281 0.1593 0.1593 0.1545 0.1545 0.0017 0.1302 0.1415
0.1198 0.0773 0.0930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -94478.12316981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.47764223
PAW double counting = 9975331.05335798 -9973741.30018773
entropy T*S EENTRO = -0.02582964
eigenvalues EBANDS = -8336.75544132
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3284.23377071 eV
energy without entropy = -3284.20794107 energy(sigma->0) = -3284.22516083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1833
total energy-change (2. order) : 0.1256044E+04 (-0.6999813E+03)
number of electron 611.2293986 magnetization
augmentation part -2.9308649 magnetization
Broyden mixing:
rms(total) = 0.45359E+02 rms(broyden)= 0.45307E+02
rms(prec ) = 0.47146E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4774
1.7286 1.7286 1.4067 1.4067 1.2158 1.2158 0.8874 0.8874 0.5807 0.5807
0.6624 0.5619 0.5619 0.5077 0.5077 0.3805 0.3805 0.3671 0.3671 0.3350
0.3350 0.2927 0.2927 0.2910 0.2910 0.2321 0.2321 0.2823 0.2737 0.2737
0.2272 0.2278 0.2278 0.1593 0.1593 0.1545 0.1545 0.0017 0.1415 0.1302
0.1198 0.0786 0.0786 0.0773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -94542.48202947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.09281780
PAW double counting = 10315890.29542866-10314292.24696177
entropy T*S EENTRO = 0.04335508
eigenvalues EBANDS = -7068.33194437
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2028.18947649 eV
energy without entropy = -2028.23283157 energy(sigma->0) = -2028.20392818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2391
total energy-change (2. order) :-0.3634704E+10 (-0.2114978E+10)
number of electron 609.4782781 magnetization
augmentation part -11.6948991 magnetization
Broyden mixing:
rms(total) = 0.13554E+04 rms(broyden)= 0.13554E+04
rms(prec ) = 0.13557E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4405
2.2569 1.3270 1.3270 1.3475 0.9201 0.9201 0.6391 0.6391 0.5911 0.5911
0.4845 0.4845 0.4231 0.4231 0.3929 0.3929 0.3664 0.3664 0.3172 0.3172
0.2538 0.2538 0.1497 0.1497 0.2424 0.2424 0.2516 0.2516 0.2217 0.2217
0.0534 0.0534 0.0015 0.0017 0.2241 0.0878 0.0878 0.0694 0.1482 0.1275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -94595.57053362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 100.57550271
PAW double counting = 10401995.73697168-10400406.15905305
entropy T*S EENTRO = 0.01530448
eigenvalues EBANDS = ******************
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1929
total energy-change (2. order) : 0.3627086E+10 (-0.7186588E+07)
number of electron 615.2622699 magnetization
augmentation part -29.2022224 magnetization
Broyden mixing:
rms(total) = 0.73971E+04 rms(broyden)= 0.73971E+04
rms(prec ) = 0.73971E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4298
2.2688 1.3068 1.3068 1.3639 0.9197 0.9197 0.6209 0.6209 0.5965 0.5965
0.5010 0.5010 0.3684 0.3684 0.4130 0.4130 0.3908 0.3908 0.3231 0.3231
0.2542 0.2542 0.1500 0.1500 0.2430 0.2430 0.2539 0.2539 0.2248 0.2248
0.2251 0.0544 0.0544 0.0015 0.0021 0.0021 0.0852 0.0852 0.0675 0.1518
0.1279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.35100947
Ewald energy TEWEN = 75646.74781752
-Hartree energ DENC = -94925.62162031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.97540078
PAW double counting = 13627776.26698177-13626191.09697685
entropy T*S EENTRO = -0.01635543
eigenvalues EBANDS = -7624245.70448670
atomic energy EATOM = 21963.34103058
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7619595.75719916 eV
energy without entropy = -7619595.74084372 energy(sigma->0) = -7619595.75174735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 18 2 18 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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