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 2025.05.19 17:02:30
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 0.77
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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 1.30 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 C 08Apr2002 :
energy of atom 4 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 0.921 0.340 0.141- 3 2.37 99 2.37 2 2.37 14 2.37
2 0.921 0.404 0.058- 1 2.37 13 2.37 4 2.37 100 2.37
3 0.087 0.340 0.224- 49 2.37 1 2.37 20 2.37 32 2.37
4 0.087 0.404 0.974- 50 2.37 35 2.37 47 2.37 2 2.37
5 0.923 0.595 0.138- 148 1.70 7 2.37 10 2.37 103 2.37
6 0.917 0.148 0.058- 149 1.70 104 2.38 8 2.38 9 2.39
7 0.089 0.596 0.222- 150 1.66 5 2.37 53 2.37 28 2.41
8 0.084 0.148 0.974- 151 1.70 54 2.38 6 2.38 43 2.39
9 0.920 0.213 0.140- 14 2.37 11 2.38 107 2.38 6 2.39
10 0.920 0.530 0.058- 13 2.36 5 2.37 12 2.37 108 2.37
11 0.087 0.213 0.225- 32 2.37 9 2.38 57 2.38 24 2.39
12 0.087 0.530 0.974- 47 2.36 10 2.37 39 2.38 58 2.38
13 0.921 0.467 0.141- 10 2.36 15 2.37 111 2.37 2 2.37
14 0.921 0.277 0.058- 9 2.37 1 2.37 16 2.37 112 2.37
15 0.087 0.467 0.224- 61 2.37 13 2.37 20 2.37 28 2.38
16 0.087 0.277 0.974- 43 2.37 62 2.37 35 2.37 14 2.37
17 0.921 0.340 0.474- 18 2.37 30 2.37 19 2.37 115 2.37
18 0.921 0.404 0.391- 20 2.37 116 2.37 17 2.37 29 2.37
19 0.087 0.340 0.558- 65 2.37 36 2.37 48 2.37 17 2.37
20 0.087 0.404 0.308- 66 2.37 18 2.37 3 2.37 15 2.37
21 0.927 0.595 0.474- 152 1.69 23 2.38 119 2.38 26 2.39
22 0.917 0.148 0.392- 153 1.70 120 2.38 24 2.38 25 2.39
23 0.093 0.594 0.559- 154 1.70 44 2.38 21 2.38 69 2.39
24 0.084 0.148 0.307- 155 1.69 70 2.38 22 2.38 11 2.39
25 0.920 0.213 0.474- 30 2.37 123 2.38 27 2.38 22 2.39
26 0.923 0.531 0.391- 29 2.37 28 2.38 124 2.39 21 2.39
27 0.087 0.213 0.559- 48 2.37 73 2.38 25 2.38 40 2.39
28 0.089 0.532 0.306- 15 2.38 74 2.38 26 2.38 7 2.41
29 0.921 0.467 0.474- 26 2.37 18 2.37 31 2.37 127 2.37
30 0.921 0.277 0.391- 25 2.37 32 2.37 128 2.37 17 2.37
31 0.087 0.467 0.558- 77 2.37 36 2.37 29 2.37 44 2.37
32 0.087 0.277 0.308- 11 2.37 78 2.37 30 2.37 3 2.37
33 0.921 0.340 0.808- 35 2.37 131 2.37 34 2.37 46 2.37
34 0.921 0.404 0.724- 36 2.37 132 2.37 33 2.37 45 2.37
35 0.087 0.340 0.891- 81 2.37 33 2.37 4 2.37 16 2.37
36 0.087 0.404 0.641- 82 2.37 34 2.37 19 2.37 31 2.37
37 0.924 0.595 0.807- 156 1.70 39 2.38 135 2.38 42 2.39
38 0.917 0.148 0.725- 157 1.70 40 2.38 136 2.38 41 2.39
39 0.090 0.595 0.893- 158 1.69 85 2.37 37 2.38 12 2.38
40 0.084 0.148 0.640- 159 1.70 38 2.38 86 2.38 27 2.39
41 0.920 0.213 0.807- 46 2.37 43 2.38 139 2.38 38 2.39
42 0.922 0.531 0.725- 45 2.36 44 2.38 140 2.38 37 2.39
43 0.087 0.213 0.892- 16 2.37 89 2.38 41 2.38 8 2.39
44 0.089 0.530 0.642- 31 2.37 23 2.38 42 2.38 90 2.39
45 0.921 0.467 0.808- 42 2.36 47 2.37 143 2.37 34 2.37
46 0.921 0.277 0.724- 41 2.37 48 2.37 144 2.37 33 2.37
47 0.087 0.467 0.891- 12 2.36 93 2.37 45 2.37 4 2.37
48 0.087 0.277 0.641- 27 2.37 94 2.37 46 2.37 19 2.37
49 0.254 0.340 0.141- 3 2.37 51 2.37 50 2.37 62 2.37
50 0.254 0.404 0.058- 4 2.37 49 2.37 61 2.37 52 2.37
51 0.421 0.340 0.224- 97 2.37 49 2.37 68 2.37 80 2.37
52 0.421 0.404 0.974- 83 2.37 95 2.37 98 2.37 50 2.37
53 0.256 0.595 0.139- 160 1.70 7 2.37 55 2.38 58 2.38
54 0.251 0.148 0.058- 161 1.69 8 2.38 56 2.38 57 2.39
55 0.421 0.596 0.224- 162 1.70 53 2.38 101 2.38 76 2.39
56 0.417 0.148 0.974- 163 1.70 102 2.38 54 2.38 91 2.39
57 0.253 0.213 0.140- 62 2.37 59 2.38 11 2.38 54 2.39
58 0.254 0.530 0.058- 61 2.36 60 2.37 53 2.38 12 2.38
59 0.420 0.213 0.225- 80 2.37 57 2.38 105 2.38 72 2.39
60 0.421 0.530 0.975- 95 2.36 87 2.37 58 2.37 106 2.38
61 0.254 0.467 0.141- 58 2.36 15 2.37 63 2.37 50 2.37
62 0.254 0.277 0.058- 57 2.37 16 2.37 49 2.37 64 2.37
63 0.421 0.467 0.224- 76 2.36 109 2.37 61 2.37 68 2.37
64 0.421 0.277 0.974- 91 2.37 83 2.37 110 2.37 62 2.37
65 0.254 0.340 0.474- 19 2.37 66 2.37 78 2.37 67 2.37
66 0.254 0.404 0.391- 20 2.37 68 2.37 65 2.37 77 2.37
67 0.421 0.340 0.558- 84 2.37 96 2.37 113 2.37 65 2.37
68 0.421 0.404 0.308- 114 2.37 66 2.37 51 2.37 63 2.37
69 0.262 0.595 0.476- 164 1.72 71 2.37 74 2.38 23 2.39
70 0.251 0.148 0.392- 165 1.70 24 2.38 72 2.38 73 2.39
71 0.430 0.600 0.557- 166 1.64 117 2.37 69 2.37 92 2.46
72 0.417 0.148 0.307- 167 1.70 118 2.38 70 2.38 59 2.39
73 0.253 0.213 0.474- 78 2.37 27 2.38 75 2.38 70 2.39
74 0.255 0.531 0.391- 69 2.38 28 2.38 77 2.38 76 2.39
75 0.420 0.213 0.559- 96 2.37 121 2.38 73 2.38 88 2.39
76 0.422 0.531 0.306- 63 2.36 122 2.38 74 2.39 55 2.39
77 0.254 0.467 0.474- 31 2.37 66 2.37 79 2.37 74 2.38
78 0.254 0.277 0.391- 73 2.37 32 2.37 80 2.37 65 2.37
79 0.421 0.467 0.558- 84 2.37 125 2.37 77 2.37 92 2.42
80 0.421 0.277 0.308- 59 2.37 126 2.37 78 2.37 51 2.37
81 0.254 0.340 0.808- 35 2.37 83 2.37 82 2.37 94 2.37
82 0.254 0.404 0.724- 36 2.37 84 2.37 81 2.37 93 2.37
83 0.421 0.340 0.891- 129 2.37 81 2.37 52 2.37 64 2.37
84 0.421 0.404 0.641- 130 2.37 82 2.37 67 2.37 79 2.37
85 0.257 0.596 0.810- 168 1.66 87 2.37 39 2.37 90 2.40
86 0.251 0.148 0.725- 169 1.70 88 2.38 40 2.38 89 2.39
87 0.423 0.595 0.894- 170 1.70 85 2.37 60 2.37 133 2.38
88 0.417 0.148 0.640- 171 1.70 86 2.38 134 2.38 75 2.39
89 0.254 0.213 0.807- 94 2.37 43 2.38 91 2.38 86 2.39
90 0.257 0.531 0.726- 93 2.37 44 2.39 92 2.39 85 2.40
91 0.420 0.213 0.892- 64 2.37 89 2.38 137 2.38 56 2.39
92 0.423 0.533 0.640- 138 2.38 90 2.39 79 2.42 71 2.46
93 0.254 0.467 0.808- 47 2.37 95 2.37 82 2.37 90 2.37
94 0.254 0.277 0.724- 89 2.37 48 2.37 96 2.37 81 2.37
95 0.421 0.467 0.891- 60 2.36 141 2.37 93 2.37 52 2.37
96 0.421 0.277 0.641- 75 2.37 142 2.37 94 2.37 67 2.37
97 0.587 0.340 0.141- 99 2.37 51 2.37 98 2.37 110 2.37
98 0.587 0.404 0.058- 100 2.37 97 2.37 109 2.37 52 2.37
99 0.754 0.340 0.224- 97 2.37 1 2.37 116 2.37 128 2.37
100 0.754 0.404 0.974- 98 2.37 131 2.37 143 2.37 2 2.37
101 0.590 0.596 0.141- 172 1.70 103 2.38 55 2.38 106 2.40
102 0.584 0.148 0.058- 173 1.70 56 2.38 104 2.38 105 2.39
103 0.758 0.595 0.224- 174 1.69 5 2.37 101 2.38 124 2.39
104 0.751 0.148 0.974- 175 1.70 6 2.38 102 2.38 139 2.39
105 0.587 0.213 0.140- 110 2.37 107 2.38 59 2.38 102 2.39
106 0.588 0.531 0.059- 109 2.36 60 2.38 108 2.39 101 2.40
107 0.753 0.213 0.225- 128 2.37 105 2.38 9 2.38 120 2.39
108 0.754 0.531 0.973- 143 2.36 10 2.37 106 2.39 135 2.39
109 0.587 0.467 0.141- 106 2.36 111 2.37 63 2.37 98 2.37
110 0.587 0.277 0.058- 105 2.37 112 2.37 97 2.37 64 2.37
111 0.754 0.467 0.224- 124 2.35 109 2.37 13 2.37 116 2.37
112 0.754 0.277 0.974- 139 2.37 110 2.37 131 2.37 14 2.37
113 0.587 0.340 0.474- 115 2.37 114 2.37 126 2.37 67 2.37
114 0.587 0.404 0.391- 116 2.37 68 2.37 113 2.37 125 2.37
115 0.754 0.340 0.558- 113 2.37 132 2.37 144 2.37 17 2.37
116 0.754 0.404 0.308- 114 2.37 18 2.37 99 2.37 111 2.37
117 0.593 0.594 0.470- 176 1.71 122 2.36 71 2.37 119 2.39
118 0.584 0.148 0.392- 177 1.70 72 2.38 120 2.38 121 2.39
119 0.759 0.594 0.557- 178 1.71 21 2.38 140 2.38 117 2.39
120 0.751 0.148 0.307- 179 1.70 22 2.38 118 2.38 107 2.39
121 0.587 0.213 0.474- 126 2.37 75 2.38 123 2.38 118 2.39
122 0.590 0.530 0.389- 125 2.36 117 2.36 124 2.37 76 2.38
123 0.753 0.213 0.559- 144 2.37 25 2.38 121 2.38 136 2.39
124 0.756 0.530 0.306- 111 2.35 122 2.37 26 2.39 103 2.39
125 0.587 0.467 0.474- 122 2.36 127 2.37 114 2.37 79 2.37
126 0.587 0.277 0.391- 121 2.37 128 2.37 80 2.37 113 2.37
127 0.754 0.467 0.558- 140 2.36 125 2.37 132 2.37 29 2.37
128 0.754 0.277 0.308- 107 2.37 126 2.37 30 2.37 99 2.37
129 0.587 0.340 0.808- 131 2.37 83 2.37 130 2.37 142 2.37
130 0.587 0.404 0.724- 132 2.37 84 2.37 129 2.37 141 2.37
131 0.754 0.340 0.891- 129 2.37 33 2.37 100 2.37 112 2.37
132 0.754 0.404 0.641- 130 2.37 34 2.37 115 2.37 127 2.37
133 0.588 0.595 0.809- 180 1.70 87 2.38 135 2.38 138 2.39
134 0.584 0.148 0.725- 181 1.70 136 2.38 88 2.38 137 2.39
135 0.756 0.596 0.891- 182 1.70 133 2.38 37 2.38 108 2.39
136 0.751 0.148 0.640- 183 1.70 134 2.38 38 2.38 123 2.39
137 0.587 0.213 0.807- 142 2.37 139 2.38 91 2.38 134 2.39
138 0.588 0.530 0.725- 141 2.36 92 2.38 133 2.39 140 2.39
139 0.754 0.213 0.892- 112 2.37 137 2.38 41 2.38 104 2.39
140 0.755 0.530 0.640- 127 2.36 42 2.38 119 2.38 138 2.39
141 0.587 0.467 0.808- 138 2.36 143 2.37 95 2.37 130 2.37
142 0.587 0.277 0.724- 137 2.37 144 2.37 96 2.37 129 2.37
143 0.754 0.467 0.891- 108 2.36 141 2.37 45 2.37 100 2.37
144 0.754 0.277 0.641- 123 2.37 142 2.37 46 2.37 115 2.37
145 0.725 0.771 0.571- 186 1.62 189 1.64 266 1.84 268 1.88
146 0.612 0.773 0.397- 188 1.64 184 1.67 266 1.86 267 1.92
147 0.471 0.738 0.551- 185 1.61 268 1.82 267 1.87
148 0.928 0.638 0.073- 190 1.00 5 1.70
149 0.911 0.105 0.124- 191 1.00 6 1.70
150 0.093 0.642 0.278- 192 0.99 7 1.66
151 0.077 0.105 0.908- 193 1.00 8 1.70
152 0.935 0.638 0.409- 194 1.00 21 1.69
153 0.911 0.105 0.458- 195 1.00 22 1.70
154 0.101 0.638 0.624- 196 1.00 23 1.70
155 0.077 0.105 0.241- 197 1.00 24 1.69
156 0.932 0.638 0.741- 198 1.00 37 1.70
157 0.911 0.105 0.791- 199 1.00 38 1.70
158 0.095 0.638 0.958- 200 1.01 39 1.69
159 0.077 0.105 0.575- 201 1.00 40 1.70
160 0.264 0.638 0.073- 202 1.00 53 1.70
161 0.244 0.105 0.124- 203 1.00 54 1.69
162 0.424 0.639 0.290- 204 1.00 55 1.70
163 0.411 0.105 0.908- 205 1.00 56 1.70
164 0.266 0.639 0.412- 206 0.97 69 1.72
165 0.244 0.105 0.458- 207 1.00 70 1.70
166 0.438 0.649 0.600- 71 1.64
167 0.411 0.105 0.241- 209 1.00 72 1.70
168 0.267 0.640 0.752- 210 0.99 85 1.66
169 0.244 0.105 0.791- 211 1.00 86 1.70
170 0.432 0.638 0.959- 212 1.01 87 1.70
171 0.411 0.105 0.575- 213 1.00 88 1.70
172 0.597 0.639 0.075- 214 1.01 101 1.70
173 0.577 0.105 0.124- 215 1.00 102 1.70
174 0.769 0.638 0.289- 216 1.00 103 1.69
175 0.744 0.105 0.908- 217 1.00 104 1.70
176 0.599 0.637 0.404- 218 1.00 117 1.71
177 0.577 0.105 0.458- 219 1.00 118 1.70
178 0.762 0.636 0.625- 220 1.00 119 1.71
179 0.744 0.105 0.241- 221 1.00 120 1.70
180 0.592 0.638 0.743- 222 0.99 133 1.70
181 0.577 0.105 0.791- 223 1.00 134 1.70
182 0.762 0.639 0.957- 224 1.00 135 1.70
183 0.744 0.105 0.575- 225 1.00 136 1.70
184 0.590 0.826 0.379- 279 1.45 146 1.67
185 0.405 0.768 0.617- 271 1.43 147 1.61
186 0.705 0.821 0.601- 281 1.43 145 1.62
187 0.261 0.706 0.516- 208 1.06 277 1.47
188 0.643 0.746 0.313- 275 1.43 146 1.64
189 0.849 0.758 0.614- 269 1.44 145 1.64
190 0.863 0.640 0.033- 148 1.00
191 0.976 0.103 0.164- 149 1.00
192 0.046 0.642 0.328- 150 0.99
193 0.143 0.103 0.868- 151 1.00
194 0.873 0.640 0.367- 152 1.00
195 0.976 0.103 0.498- 153 1.00
196 0.038 0.640 0.665- 154 1.00
197 0.143 0.103 0.201- 155 1.00
198 0.867 0.640 0.701- 156 1.00
199 0.976 0.103 0.831- 157 1.00
200 0.030 0.640 0.998- 158 1.01
201 0.143 0.103 0.535- 159 1.00
202 0.198 0.641 0.033- 160 1.00
203 0.309 0.103 0.164- 161 1.00
204 0.356 0.641 0.327- 162 1.00
205 0.476 0.103 0.868- 163 1.00
206 0.256 0.667 0.440- 164 0.97
207 0.309 0.103 0.498- 165 1.00
208 0.271 0.681 0.560- 187 1.06
209 0.476 0.103 0.201- 167 1.00
210 0.216 0.642 0.704- 168 0.99
211 0.309 0.103 0.831- 169 1.00
212 0.366 0.640 0.999- 170 1.01
213 0.476 0.103 0.535- 171 1.00
214 0.532 0.640 0.035- 172 1.01
215 0.643 0.103 0.164- 173 1.00
216 0.703 0.642 0.328- 174 1.00
217 0.809 0.103 0.868- 175 1.00
218 0.532 0.639 0.366- 176 1.00
219 0.643 0.103 0.498- 177 1.00
220 0.695 0.637 0.664- 178 1.00
221 0.809 0.103 0.201- 179 1.00
222 0.522 0.644 0.711- 180 0.99
223 0.643 0.103 0.831- 181 1.00
224 0.698 0.641 0.997- 182 1.00
225 0.809 0.103 0.535- 183 1.00
226 0.794 0.763 0.736- 269 1.11
227 0.927 0.736 0.717- 269 1.10
228 0.962 0.809 0.779- 270 1.10
229 0.883 0.835 0.698- 270 1.10
230 0.016 0.808 0.676- 270 1.10
231 0.292 0.815 0.572- 271 1.11
232 0.230 0.768 0.623- 271 1.10
233 0.214 0.833 0.713- 272 1.10
234 0.369 0.839 0.709- 272 1.10
235 0.304 0.791 0.757- 272 1.11
236 0.293 0.779 0.459- 273 1.09
237 0.397 0.821 0.451- 273 1.10
238 0.266 0.819 0.331- 274 1.10
239 0.309 0.764 0.309- 274 1.10
240 0.410 0.808 0.301- 274 1.10
241 0.528 0.724 0.226- 275 1.10
242 0.541 0.782 0.232- 275 1.11
243 0.642 0.751 0.109- 276 1.10
244 0.733 0.719 0.173- 276 1.10
245 0.742 0.777 0.176- 276 1.10
246 0.086 0.699 0.546- 277 1.10
247 0.146 0.752 0.567- 277 1.09
248 0.011 0.753 0.455- 278 1.11
249 0.098 0.716 0.397- 278 1.09
250 0.151 0.771 0.422- 278 1.11
251 0.760 0.849 0.383- 279 1.11
252 0.703 0.841 0.282- 279 1.11
253 0.716 0.920 0.314- 280 1.10
254 0.629 0.912 0.403- 280 1.10
255 0.569 0.904 0.302- 280 1.10
256 0.582 0.852 0.526- 281 1.11
257 0.540 0.843 0.631- 281 1.11
258 0.695 0.896 0.676- 282 1.10
259 0.594 0.921 0.606- 282 1.10
260 0.735 0.904 0.572- 282 1.11
261 0.773 0.731 0.450- 266 1.10
262 0.810 0.787 0.438- 266 1.10
263 0.447 0.725 0.406- 267 1.10
264 0.648 0.700 0.589- 268 1.09
265 0.590 0.733 0.669- 268 1.10
266 0.743 0.765 0.460- 262 1.10 261 1.10 145 1.84 146 1.86
267 0.466 0.755 0.441- 263 1.10 273 1.56 147 1.87 146 1.92
268 0.609 0.732 0.603- 264 1.09 265 1.10 147 1.82 145 1.88
269 0.874 0.764 0.699- 227 1.10 226 1.11 189 1.44 270 1.52
270 0.937 0.806 0.714- 229 1.10 230 1.10 228 1.10 269 1.52
271 0.300 0.792 0.625- 232 1.10 231 1.11 185 1.43 272 1.50
272 0.297 0.815 0.706- 233 1.10 234 1.10 235 1.11 271 1.50
273 0.370 0.789 0.426- 236 1.09 237 1.10 274 1.53 267 1.56
274 0.337 0.795 0.336- 240 1.10 239 1.10 238 1.10 273 1.53
275 0.590 0.751 0.235- 241 1.10 242 1.11 188 1.43 276 1.52
276 0.682 0.749 0.169- 243 1.10 244 1.10 245 1.10 275 1.52
277 0.145 0.725 0.524- 247 1.09 246 1.10 187 1.47 278 1.52
278 0.101 0.742 0.443- 249 1.09 250 1.11 248 1.11 277 1.52
279 0.682 0.852 0.344- 252 1.11 251 1.11 184 1.45 280 1.51
280 0.647 0.900 0.341- 253 1.10 254 1.10 255 1.10 279 1.51
281 0.613 0.852 0.590- 257 1.11 256 1.11 186 1.43 282 1.51
282 0.662 0.896 0.613- 259 1.10 258 1.10 260 1.11 281 1.51
LATTYP: Found a simple orthorhombic cell.
ALAT = 11.6007900000
B/A-ratio = 1.4142148940
C/A-ratio = 2.6263487228
Lattice vectors:
A1 = ( -11.6007900000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 16.4060100000)
A3 = ( 0.0000000000, 30.4677200000, 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 : 5798.6980
direct lattice vectors reciprocal lattice vectors
11.600790000 0.000000000 0.000000000 0.086201026 0.000000000 0.000000000
0.000000000 30.467720000 0.000000000 0.000000000 0.032821622 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
11.600790000 30.467720000 16.406010000 0.086201026 0.032821622 0.060953273
position of ions in fractional coordinates (direct lattice)
0.920608790 0.340130760 0.141067560
0.920608790 0.403590220 0.057734230
0.087275460 0.340130760 0.224400890
0.087275460 0.403590220 0.974400890
0.922663940 0.594768590 0.137977040
0.917472040 0.148022180 0.058432480
0.088864800 0.596271750 0.221863550
0.084141280 0.147995370 0.973746880
0.919931990 0.212969430 0.140245200
0.919878260 0.530031170 0.057547170
0.086587730 0.212947630 0.225316480
0.086844480 0.530283210 0.973859220
0.920608790 0.467049680 0.141067560
0.920608790 0.276671300 0.057734230
0.087275460 0.467049680 0.224400890
0.087275460 0.276671300 0.974400890
0.920608790 0.340130760 0.474400890
0.920608790 0.403590220 0.391067560
0.087275460 0.340130760 0.557734230
0.087275460 0.403590220 0.307734230
0.927002030 0.595055150 0.473949340
0.917369430 0.147979680 0.391783090
0.093232530 0.594456470 0.558852330
0.084031270 0.147965650 0.307129570
0.920012190 0.212971660 0.473534850
0.922646660 0.530512360 0.391382190
0.086659530 0.212991430 0.558589790
0.088793990 0.531547250 0.305844780
0.920608790 0.467049680 0.474400890
0.920608790 0.276671300 0.391067560
0.087275460 0.467049680 0.557734230
0.087275460 0.276671300 0.307734230
0.920608790 0.340130760 0.807734230
0.920608790 0.403590220 0.724400890
0.087275460 0.340130760 0.891067560
0.087275460 0.403590220 0.641067560
0.924194400 0.595415670 0.807248030
0.917285120 0.148019720 0.725086040
0.089775150 0.595180370 0.892982810
0.083947280 0.148059260 0.640436660
0.920330660 0.212963050 0.806874720
0.921605070 0.530578580 0.725280650
0.086989290 0.212964230 0.891975320
0.089347410 0.530347380 0.641550970
0.920608790 0.467049680 0.807734230
0.920608790 0.276671300 0.724400890
0.087275460 0.467049680 0.891067560
0.087275460 0.276671300 0.641067560
0.253942120 0.340130760 0.141067560
0.253942120 0.403590220 0.057734230
0.420608790 0.340130760 0.224400890
0.420608790 0.403590220 0.974400890
0.255986140 0.595225750 0.138609450
0.250796720 0.148004420 0.058433570
0.421486860 0.595672340 0.224118420
0.417471310 0.147987140 0.973753950
0.253257640 0.212962150 0.140230340
0.254005620 0.530243730 0.058124100
0.419894280 0.212956980 0.225309530
0.421336070 0.530003160 0.974831050
0.253942120 0.467049680 0.141067560
0.253942120 0.276671300 0.057734230
0.420608790 0.467049680 0.224400890
0.420608790 0.276671300 0.974400890
0.253942120 0.340130760 0.474400890
0.253942120 0.403590220 0.391067560
0.420608790 0.340130760 0.557734230
0.420608790 0.403590220 0.307734230
0.262107260 0.594634990 0.475799090
0.250686580 0.147994210 0.391759450
0.430408820 0.600395500 0.557108930
0.417379620 0.147988660 0.307119990
0.253305480 0.212979550 0.473542280
0.254919530 0.531296160 0.391350740
0.420036660 0.213023640 0.558520360
0.421555100 0.530771200 0.306172390
0.253942120 0.467049680 0.474400890
0.253942120 0.276671300 0.391067560
0.420608790 0.467049680 0.557734230
0.420608790 0.276671300 0.307734230
0.253942120 0.340130760 0.807734230
0.253942120 0.403590220 0.724400890
0.420608790 0.340130760 0.891067560
0.420608790 0.403590220 0.641067560
0.257136300 0.595747020 0.810059710
0.250619530 0.148025880 0.725086870
0.423182430 0.594680780 0.894230170
0.417284250 0.148113050 0.640431930
0.253653810 0.212962100 0.806882350
0.256661860 0.531335970 0.726036010
0.420316620 0.212957480 0.891984080
0.422785380 0.533224650 0.639652640
0.253942120 0.467049680 0.807734230
0.253942120 0.276671300 0.724400890
0.420608790 0.467049680 0.891067560
0.420608790 0.276671300 0.641067560
0.587275460 0.340130760 0.141067560
0.587275460 0.403590220 0.057734230
0.753942120 0.340130760 0.224400890
0.753942120 0.403590220 0.974400890
0.589977440 0.595881050 0.141103460
0.584132980 0.148027450 0.058433160
0.758283320 0.595374240 0.224213210
0.750805800 0.148011390 0.973749620
0.586595880 0.212974680 0.140260430
0.587881810 0.530756880 0.059338400
0.753261600 0.212958220 0.225326130
0.753592300 0.530606280 0.973168850
0.587275460 0.467049680 0.141067560
0.587275460 0.276671300 0.057734230
0.753942120 0.467049680 0.224400890
0.753942120 0.276671300 0.974400890
0.587275460 0.340130760 0.474400890
0.587275460 0.403590220 0.391067560
0.753942120 0.340130760 0.557734230
0.753942120 0.403590220 0.307734230
0.592902940 0.593827420 0.470419210
0.584025180 0.147997870 0.391771310
0.758515100 0.594100230 0.556720630
0.750722280 0.147991520 0.307139210
0.586705810 0.212978270 0.473511500
0.589730500 0.529669590 0.389446740
0.753355480 0.213007890 0.558570280
0.756219580 0.530467580 0.305983740
0.587275460 0.467049680 0.474400890
0.587275460 0.276671300 0.391067560
0.753942120 0.467049680 0.557734230
0.753942120 0.276671300 0.307734230
0.587275460 0.340130760 0.807734230
0.587275460 0.403590220 0.724400890
0.753942120 0.340130760 0.891067560
0.753942120 0.403590220 0.641067560
0.588229390 0.594610430 0.808565090
0.583966250 0.148025050 0.725080320
0.756417530 0.595555150 0.891140450
0.750620940 0.148086220 0.640420100
0.586970970 0.212958430 0.806869410
0.587896210 0.530398560 0.725392590
0.753643610 0.212972300 0.891954570
0.754945690 0.530217740 0.640460420
0.587275460 0.467049680 0.807734230
0.587275460 0.276671300 0.724400890
0.753942120 0.467049680 0.891067560
0.753942120 0.276671300 0.641067560
0.725339190 0.770854830 0.571262000
0.611854970 0.773133170 0.396973060
0.470802050 0.737632380 0.550934560
0.928327100 0.637930280 0.072738090
0.910772210 0.105221280 0.124273600
0.093259590 0.641756570 0.277647840
0.077356990 0.105179040 0.907945750
0.935239800 0.637989340 0.408675130
0.910751210 0.105182870 0.457649340
0.101124170 0.637984590 0.623697450
0.077468290 0.105193300 0.241236670
0.932242460 0.638122530 0.740798780
0.910681780 0.105155940 0.790793070
0.095460770 0.638215220 0.958330780
0.077368080 0.105256040 0.574564960
0.263871770 0.638162050 0.072917440
0.244103230 0.105212280 0.124282480
0.424470570 0.638611180 0.289893390
0.410723520 0.105169380 0.907952590
0.266244640 0.639345020 0.412140950
0.244078560 0.105219180 0.457666190
0.438077340 0.648703810 0.600198010
0.410822470 0.105211140 0.241227950
0.266521570 0.640491080 0.752188510
0.244067280 0.105148510 0.790771440
0.431619700 0.637816720 0.959374280
0.410712260 0.105325500 0.574509890
0.597183570 0.638535280 0.074850900
0.577474340 0.105239350 0.124301850
0.769074440 0.638342920 0.289244480
0.744012200 0.105195620 0.907949410
0.599378520 0.637321120 0.404466530
0.577424170 0.105210660 0.457669440
0.761709760 0.636118270 0.625352890
0.744181770 0.105220590 0.241213970
0.592355400 0.637744170 0.743027900
0.577371760 0.105141190 0.790747290
0.762446070 0.638637620 0.956526500
0.744027790 0.105287860 0.574518610
0.590162580 0.826299130 0.378798590
0.405450910 0.767750310 0.617104060
0.704690020 0.821050720 0.601310510
0.261228800 0.706018550 0.515508990
0.642720260 0.746039960 0.313201950
0.848609120 0.757647770 0.613983200
0.863179330 0.640255690 0.032743420
0.976121720 0.102985730 0.164076790
0.045517540 0.642280810 0.327681140
0.142663190 0.102898840 0.868137120
0.872751540 0.639677840 0.366564610
0.976059750 0.103008910 0.497523900
0.037962540 0.639992700 0.665355720
0.142778500 0.103005610 0.201374100
0.866802420 0.639945840 0.701026150
0.975973480 0.102920630 0.830633500
0.030071820 0.640331060 0.998331460
0.142708780 0.103063570 0.534732140
0.198043660 0.640641270 0.033398440
0.309444980 0.102978460 0.164091630
0.355686360 0.641217270 0.326795570
0.476019990 0.102900780 0.868131200
0.256101900 0.667177970 0.440275360
0.309396940 0.103072280 0.497542780
0.270574850 0.681017420 0.559994170
0.476125440 0.103046370 0.201352010
0.215510920 0.641592740 0.703941900
0.309341800 0.102926280 0.830628220
0.365601700 0.640308050 0.998874020
0.476072110 0.103142300 0.534678270
0.531896270 0.640303700 0.034602360
0.642817330 0.103034760 0.164122880
0.703246430 0.641781430 0.328283610
0.809316130 0.102919440 0.868131730
0.532165820 0.639363820 0.366293560
0.642735340 0.103086440 0.497563760
0.694890730 0.636948930 0.664160820
0.809486680 0.103076480 0.201330800
0.521630800 0.644125190 0.710830480
0.642643280 0.102912870 0.830604790
0.697552960 0.640636680 0.996736880
0.809395790 0.103090360 0.534703190
0.794200500 0.762802800 0.736085430
0.927032300 0.735509620 0.717238840
0.962240190 0.808710810 0.778724940
0.882873490 0.834735490 0.698357340
0.015996700 0.807891400 0.676466360
0.292164080 0.814602880 0.572244640
0.229641550 0.767847960 0.622570340
0.214339870 0.832852030 0.712665700
0.368768540 0.838755210 0.708849950
0.303543190 0.791291770 0.756570500
0.292969810 0.779409390 0.458993710
0.396977400 0.821186130 0.450608680
0.266159520 0.818762730 0.330563120
0.308874870 0.763809740 0.309015320
0.409863980 0.807868950 0.300603020
0.527583710 0.723753610 0.226452420
0.541410050 0.782034080 0.231641380
0.642244240 0.751046310 0.108821460
0.732525980 0.718839330 0.173486360
0.742091090 0.777319760 0.176228480
0.086377080 0.699110380 0.545676160
0.145930730 0.752035930 0.566564990
0.011403220 0.753425580 0.455459660
0.098395690 0.715833160 0.397386060
0.151285870 0.770581830 0.422248070
0.760142150 0.848660360 0.382966200
0.702795440 0.840622170 0.281909860
0.716336100 0.920259890 0.313636370
0.628618660 0.912218310 0.402831540
0.569283260 0.904161200 0.302245450
0.581658890 0.851569310 0.526261750
0.540298770 0.843428510 0.630698550
0.694846980 0.895879920 0.676006970
0.593976210 0.920961210 0.606220260
0.735237230 0.904046880 0.571704870
0.772562410 0.730835840 0.450256810
0.810262920 0.786694610 0.437580590
0.446938630 0.724566770 0.406022280
0.647552860 0.699857160 0.588703870
0.589735100 0.733286570 0.668726190
0.742610500 0.764618200 0.460268180
0.466347800 0.754535670 0.441176080
0.608606580 0.731509330 0.603121480
0.873800750 0.763729670 0.699095520
0.937448390 0.806497850 0.714000120
0.300075720 0.791921570 0.624994940
0.296651180 0.815128760 0.705741900
0.370422290 0.789217610 0.425757010
0.337331580 0.795006170 0.336222750
0.589798210 0.750802410 0.234655680
0.682492990 0.749424380 0.169405780
0.145116340 0.724825320 0.523710720
0.100538320 0.741906550 0.442873810
0.682285730 0.852438100 0.344236180
0.646854380 0.900242480 0.340627010
0.613367590 0.851863380 0.590071440
0.662285910 0.896276470 0.612716050
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
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----------------------------------------------------------------------------------------
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)
0.043100513 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.032821622 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.060953273 0.000000000 0.000000000 1.000000000
Length of vectors
0.043100513 0.032821622 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
0.043101 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 2 k-points in BZ NKDIM = 2 number of bands NBANDS= 636
number of dos NEDOS = 301 number of ions NIONS = 282
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 720000
max r-space proj IRMAX = 1418 max aug-charges IRDMAX= 4350
dimension x,y,z NGX = 60 NGY = 150 NGZ = 80
dimension x,y,z NGXF= 120 NGYF= 300 NGZF= 160
support grid NGXF= 120 NGYF= 300 NGZF= 160
ions per type = 147 42 76 17
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, 16.37, 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. 18.92 49.69 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
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= -0.308E-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 12.01
Ionic Valenz
ZVAL = 4.00 6.00 1.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 984.0000 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 = 0.39E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 20.56 138.76
Fermi-wavevector in a.u.,A,eV,Ry = 0.906351 1.712755 11.176804 0.821472
Thomas-Fermi vector in A = 2.030028
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 144
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 : 5798.70
direct lattice vectors reciprocal lattice vectors
11.600790000 0.000000000 0.000000000 0.086201026 0.000000000 0.000000000
0.000000000 30.467720000 0.000000000 0.000000000 0.032821622 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
11.600790000 30.467720000 16.406010000 0.086201026 0.032821622 0.060953273
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.04310051 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)
0.92060879 0.34013076 0.14106756
0.92060879 0.40359022 0.05773423
0.08727546 0.34013076 0.22440089
0.08727546 0.40359022 0.97440089
0.92266394 0.59476859 0.13797704
0.91747204 0.14802218 0.05843248
0.08886480 0.59627175 0.22186355
0.08414128 0.14799537 0.97374688
0.91993199 0.21296943 0.14024520
0.91987826 0.53003117 0.05754717
0.08658773 0.21294763 0.22531648
0.08684448 0.53028321 0.97385922
0.92060879 0.46704968 0.14106756
0.92060879 0.27667130 0.05773423
0.08727546 0.46704968 0.22440089
0.08727546 0.27667130 0.97440089
0.92060879 0.34013076 0.47440089
0.92060879 0.40359022 0.39106756
0.08727546 0.34013076 0.55773423
0.08727546 0.40359022 0.30773423
0.92700203 0.59505515 0.47394934
0.91736943 0.14797968 0.39178309
0.09323253 0.59445647 0.55885233
0.08403127 0.14796565 0.30712957
0.92001219 0.21297166 0.47353485
0.92264666 0.53051236 0.39138219
0.08665953 0.21299143 0.55858979
0.08879399 0.53154725 0.30584478
0.92060879 0.46704968 0.47440089
0.92060879 0.27667130 0.39106756
0.08727546 0.46704968 0.55773423
0.08727546 0.27667130 0.30773423
0.92060879 0.34013076 0.80773423
0.92060879 0.40359022 0.72440089
0.08727546 0.34013076 0.89106756
0.08727546 0.40359022 0.64106756
0.92419440 0.59541567 0.80724803
0.91728512 0.14801972 0.72508604
0.08977515 0.59518037 0.89298281
0.08394728 0.14805926 0.64043666
0.92033066 0.21296305 0.80687472
0.92160507 0.53057858 0.72528065
0.08698929 0.21296423 0.89197532
0.08934741 0.53034738 0.64155097
0.92060879 0.46704968 0.80773423
0.92060879 0.27667130 0.72440089
0.08727546 0.46704968 0.89106756
0.08727546 0.27667130 0.64106756
0.25394212 0.34013076 0.14106756
0.25394212 0.40359022 0.05773423
0.42060879 0.34013076 0.22440089
0.42060879 0.40359022 0.97440089
0.25598614 0.59522575 0.13860945
0.25079672 0.14800442 0.05843357
0.42148686 0.59567234 0.22411842
0.41747131 0.14798714 0.97375395
0.25325764 0.21296215 0.14023034
0.25400562 0.53024373 0.05812410
0.41989428 0.21295698 0.22530953
0.42133607 0.53000316 0.97483105
0.25394212 0.46704968 0.14106756
0.25394212 0.27667130 0.05773423
0.42060879 0.46704968 0.22440089
0.42060879 0.27667130 0.97440089
0.25394212 0.34013076 0.47440089
0.25394212 0.40359022 0.39106756
0.42060879 0.34013076 0.55773423
0.42060879 0.40359022 0.30773423
0.26210726 0.59463499 0.47579909
0.25068658 0.14799421 0.39175945
0.43040882 0.60039550 0.55710893
0.41737962 0.14798866 0.30711999
0.25330548 0.21297955 0.47354228
0.25491953 0.53129616 0.39135074
0.42003666 0.21302364 0.55852036
0.42155510 0.53077120 0.30617239
0.25394212 0.46704968 0.47440089
0.25394212 0.27667130 0.39106756
0.42060879 0.46704968 0.55773423
0.42060879 0.27667130 0.30773423
0.25394212 0.34013076 0.80773423
0.25394212 0.40359022 0.72440089
0.42060879 0.34013076 0.89106756
0.42060879 0.40359022 0.64106756
0.25713630 0.59574702 0.81005971
0.25061953 0.14802588 0.72508687
0.42318243 0.59468078 0.89423017
0.41728425 0.14811305 0.64043193
0.25365381 0.21296210 0.80688235
0.25666186 0.53133597 0.72603601
0.42031662 0.21295748 0.89198408
0.42278538 0.53322465 0.63965264
0.25394212 0.46704968 0.80773423
0.25394212 0.27667130 0.72440089
0.42060879 0.46704968 0.89106756
0.42060879 0.27667130 0.64106756
0.58727546 0.34013076 0.14106756
0.58727546 0.40359022 0.05773423
0.75394212 0.34013076 0.22440089
0.75394212 0.40359022 0.97440089
0.58997744 0.59588105 0.14110346
0.58413298 0.14802745 0.05843316
0.75828332 0.59537424 0.22421321
0.75080580 0.14801139 0.97374962
0.58659588 0.21297468 0.14026043
0.58788181 0.53075688 0.05933840
0.75326160 0.21295822 0.22532613
0.75359230 0.53060628 0.97316885
0.58727546 0.46704968 0.14106756
0.58727546 0.27667130 0.05773423
0.75394212 0.46704968 0.22440089
0.75394212 0.27667130 0.97440089
0.58727546 0.34013076 0.47440089
0.58727546 0.40359022 0.39106756
0.75394212 0.34013076 0.55773423
0.75394212 0.40359022 0.30773423
0.59290294 0.59382742 0.47041921
0.58402518 0.14799787 0.39177131
0.75851510 0.59410023 0.55672063
0.75072228 0.14799152 0.30713921
0.58670581 0.21297827 0.47351150
0.58973050 0.52966959 0.38944674
0.75335548 0.21300789 0.55857028
0.75621958 0.53046758 0.30598374
0.58727546 0.46704968 0.47440089
0.58727546 0.27667130 0.39106756
0.75394212 0.46704968 0.55773423
0.75394212 0.27667130 0.30773423
0.58727546 0.34013076 0.80773423
0.58727546 0.40359022 0.72440089
0.75394212 0.34013076 0.89106756
0.75394212 0.40359022 0.64106756
0.58822939 0.59461043 0.80856509
0.58396625 0.14802505 0.72508032
0.75641753 0.59555515 0.89114045
0.75062094 0.14808622 0.64042010
0.58697097 0.21295843 0.80686941
0.58789621 0.53039856 0.72539259
0.75364361 0.21297230 0.89195457
0.75494569 0.53021774 0.64046042
0.58727546 0.46704968 0.80773423
0.58727546 0.27667130 0.72440089
0.75394212 0.46704968 0.89106756
0.75394212 0.27667130 0.64106756
0.72533919 0.77085483 0.57126200
0.61185497 0.77313317 0.39697306
0.47080205 0.73763238 0.55093456
0.92832710 0.63793028 0.07273809
0.91077221 0.10522128 0.12427360
0.09325959 0.64175657 0.27764784
0.07735699 0.10517904 0.90794575
0.93523980 0.63798934 0.40867513
0.91075121 0.10518287 0.45764934
0.10112417 0.63798459 0.62369745
0.07746829 0.10519330 0.24123667
0.93224246 0.63812253 0.74079878
0.91068178 0.10515594 0.79079307
0.09546077 0.63821522 0.95833078
0.07736808 0.10525604 0.57456496
0.26387177 0.63816205 0.07291744
0.24410323 0.10521228 0.12428248
0.42447057 0.63861118 0.28989339
0.41072352 0.10516938 0.90795259
0.26624464 0.63934502 0.41214095
0.24407856 0.10521918 0.45766619
0.43807734 0.64870381 0.60019801
0.41082247 0.10521114 0.24122795
0.26652157 0.64049108 0.75218851
0.24406728 0.10514851 0.79077144
0.43161970 0.63781672 0.95937428
0.41071226 0.10532550 0.57450989
0.59718357 0.63853528 0.07485090
0.57747434 0.10523935 0.12430185
0.76907444 0.63834292 0.28924448
0.74401220 0.10519562 0.90794941
0.59937852 0.63732112 0.40446653
0.57742417 0.10521066 0.45766944
0.76170976 0.63611827 0.62535289
0.74418177 0.10522059 0.24121397
0.59235540 0.63774417 0.74302790
0.57737176 0.10514119 0.79074729
0.76244607 0.63863762 0.95652650
0.74402779 0.10528786 0.57451861
0.59016258 0.82629913 0.37879859
0.40545091 0.76775031 0.61710406
0.70469002 0.82105072 0.60131051
0.26122880 0.70601855 0.51550899
0.64272026 0.74603996 0.31320195
0.84860912 0.75764777 0.61398320
0.86317933 0.64025569 0.03274342
0.97612172 0.10298573 0.16407679
0.04551754 0.64228081 0.32768114
0.14266319 0.10289884 0.86813712
0.87275154 0.63967784 0.36656461
0.97605975 0.10300891 0.49752390
0.03796254 0.63999270 0.66535572
0.14277850 0.10300561 0.20137410
0.86680242 0.63994584 0.70102615
0.97597348 0.10292063 0.83063350
0.03007182 0.64033106 0.99833146
0.14270878 0.10306357 0.53473214
0.19804366 0.64064127 0.03339844
0.30944498 0.10297846 0.16409163
0.35568636 0.64121727 0.32679557
0.47601999 0.10290078 0.86813120
0.25610190 0.66717797 0.44027536
0.30939694 0.10307228 0.49754278
0.27057485 0.68101742 0.55999417
0.47612544 0.10304637 0.20135201
0.21551092 0.64159274 0.70394190
0.30934180 0.10292628 0.83062822
0.36560170 0.64030805 0.99887402
0.47607211 0.10314230 0.53467827
0.53189627 0.64030370 0.03460236
0.64281733 0.10303476 0.16412288
0.70324643 0.64178143 0.32828361
0.80931613 0.10291944 0.86813173
0.53216582 0.63936382 0.36629356
0.64273534 0.10308644 0.49756376
0.69489073 0.63694893 0.66416082
0.80948668 0.10307648 0.20133080
0.52163080 0.64412519 0.71083048
0.64264328 0.10291287 0.83060479
0.69755296 0.64063668 0.99673688
0.80939579 0.10309036 0.53470319
0.79420050 0.76280280 0.73608543
0.92703230 0.73550962 0.71723884
0.96224019 0.80871081 0.77872494
0.88287349 0.83473549 0.69835734
0.01599670 0.80789140 0.67646636
0.29216408 0.81460288 0.57224464
0.22964155 0.76784796 0.62257034
0.21433987 0.83285203 0.71266570
0.36876854 0.83875521 0.70884995
0.30354319 0.79129177 0.75657050
0.29296981 0.77940939 0.45899371
0.39697740 0.82118613 0.45060868
0.26615952 0.81876273 0.33056312
0.30887487 0.76380974 0.30901532
0.40986398 0.80786895 0.30060302
0.52758371 0.72375361 0.22645242
0.54141005 0.78203408 0.23164138
0.64224424 0.75104631 0.10882146
0.73252598 0.71883933 0.17348636
0.74209109 0.77731976 0.17622848
0.08637708 0.69911038 0.54567616
0.14593073 0.75203593 0.56656499
0.01140322 0.75342558 0.45545966
0.09839569 0.71583316 0.39738606
0.15128587 0.77058183 0.42224807
0.76014215 0.84866036 0.38296620
0.70279544 0.84062217 0.28190986
0.71633610 0.92025989 0.31363637
0.62861866 0.91221831 0.40283154
0.56928326 0.90416120 0.30224545
0.58165889 0.85156931 0.52626175
0.54029877 0.84342851 0.63069855
0.69484698 0.89587992 0.67600697
0.59397621 0.92096121 0.60622026
0.73523723 0.90404688 0.57170487
0.77256241 0.73083584 0.45025681
0.81026292 0.78669461 0.43758059
0.44693863 0.72456677 0.40602228
0.64755286 0.69985716 0.58870387
0.58973510 0.73328657 0.66872619
0.74261050 0.76461820 0.46026818
0.46634780 0.75453567 0.44117608
0.60860658 0.73150933 0.60312148
0.87380075 0.76372967 0.69909552
0.93744839 0.80649785 0.71400012
0.30007572 0.79192157 0.62499494
0.29665118 0.81512876 0.70574190
0.37042229 0.78921761 0.42575701
0.33733158 0.79500617 0.33622275
0.58979821 0.75080241 0.23465568
0.68249299 0.74942438 0.16940578
0.14511634 0.72482532 0.52371072
0.10053832 0.74190655 0.44287381
0.68228573 0.85243810 0.34423618
0.64685438 0.90024248 0.34062701
0.61336759 0.85186338 0.59007144
0.66228591 0.89627647 0.61271605
position of ions in cartesian coordinates (Angst):
10.67978924 10.36300876 2.31435580
10.67978924 12.29647382 0.94718835
1.01246428 10.36300876 3.68152325
1.01246428 12.29647382 15.98603075
10.70363061 18.12124286 2.26365270
10.64340047 4.50989833 0.95864385
1.03090188 18.16704072 3.63989562
0.97610532 4.50908149 15.97530105
10.67193783 6.48869296 2.30086415
10.67131452 16.14884128 0.94411945
1.00448607 6.48802877 3.69654442
1.00746458 16.15652036 15.97714410
10.67978924 14.22993888 2.31435580
10.67978924 8.42954370 0.94718835
1.01246428 14.22993888 3.68152325
1.01246428 8.42954370 15.98603075
10.67978924 10.36300876 7.78302575
10.67978924 12.29647382 6.41585830
1.01246428 10.36300876 9.15019335
1.01246428 12.29647382 5.04869085
10.75395588 18.12997369 7.77561761
10.64221011 4.50860346 6.42759729
1.08157100 18.11173328 9.16853691
0.97482912 4.50817599 5.03877080
10.67286821 6.48876090 7.76881748
10.70343015 16.16350204 6.42102012
1.00531901 6.48936325 9.16422968
1.03008043 16.19503278 5.01769252
10.67978924 14.22993888 7.78302575
10.67978924 8.42954370 6.41585830
1.01246428 14.22993888 9.15019335
1.01246428 8.42954370 5.04869085
10.67978924 10.36300876 13.25169585
10.67978924 12.29647382 11.88452825
1.01246428 10.36300876 14.61886330
1.01246428 12.29647382 10.51736080
10.72138515 18.14095792 13.24371925
10.64123205 4.50982338 11.89576882
1.04146266 18.13378886 14.65028491
0.97385477 4.51102808 10.50701025
10.67656272 6.48849858 13.23759473
10.69134688 16.16551961 11.89896160
1.00914449 6.48853453 14.63375602
1.03650054 16.15847548 10.52529163
10.67978924 14.22993888 13.25169585
10.67978924 8.42954370 11.88452825
1.01246428 14.22993888 14.61886330
1.01246428 8.42954370 10.51736080
2.94592921 10.36300876 2.31435580
2.94592921 12.29647382 0.94718835
4.87939424 10.36300876 3.68152325
4.87939424 12.29647382 15.98603075
2.96964145 18.13517149 2.27402802
2.90944008 4.50935723 0.95866173
4.88958055 18.14877807 3.67688904
4.84299700 4.50883075 15.97541704
2.93798870 6.48847116 2.30062036
2.94666586 16.15531750 0.95358457
4.87110536 6.48831364 3.69643040
4.88783127 16.14798788 15.99308795
2.94592921 14.22993888 2.31435580
2.94592921 8.42954370 0.94718835
4.87939424 14.22993888 3.68152325
4.87939424 8.42954370 15.98603075
2.94592921 10.36300876 7.78302575
2.94592921 12.29647382 6.41585830
4.87939424 10.36300876 9.15019335
4.87939424 12.29647382 5.04869085
3.04065128 18.11717238 7.80596463
2.90816237 4.50904615 6.42720945
4.99308233 18.29268198 9.13993468
4.84193332 4.50887706 5.03861363
2.93854368 6.48900130 7.76893938
2.95726793 16.18738264 6.42050415
4.87275708 6.49034462 9.16309061
4.89037219 16.17138831 5.02306729
2.94592921 14.22993888 7.78302575
2.94592921 8.42954370 6.41585830
4.87939424 14.22993888 9.15019335
4.87939424 8.42954370 5.04869085
2.94592921 10.36300876 13.25169585
2.94592921 12.29647382 11.88452825
4.87939424 10.36300876 14.61886330
4.87939424 12.29647382 10.51736080
2.98298422 18.15105340 13.28984770
2.90738454 4.51001106 11.89578244
4.90925050 18.11856749 14.67074911
4.84082695 4.51266694 10.50693265
2.94258458 6.48846963 13.23771990
2.97748034 16.18859556 11.91135404
4.87600484 6.48832887 14.63389974
4.90464441 16.24613933 10.49414761
2.94592921 14.22993888 13.25169585
2.94592921 8.42954370 11.88452825
4.87939424 14.22993888 14.61886330
4.87939424 8.42954370 10.51736080
6.81285928 10.36300876 2.31435580
6.81285928 12.29647382 0.94718835
8.74632421 10.36300876 3.68152325
8.74632421 12.29647382 15.98603075
6.84420439 18.15513698 2.31494478
6.77640403 4.51005890 0.95865501
8.79668556 18.13969564 3.67844417
8.70994042 4.50956959 15.97534600
6.80497562 6.48885292 2.30111402
6.81989342 16.17095201 0.97350638
8.73842964 6.48835142 3.69670274
8.74226602 16.16636357 15.96581788
6.81285928 14.22993888 2.31435580
6.81285928 8.42954370 0.94718835
8.74632421 14.22993888 3.68152325
8.74632421 8.42954370 15.98603075
6.81285928 10.36300876 7.78302575
6.81285928 12.29647382 6.41585830
8.74632421 10.36300876 9.15019335
8.74632421 12.29647382 5.04869085
6.87814250 18.09256756 7.71770226
6.77515347 4.50915766 6.42740403
8.79937439 18.10087946 9.13356422
8.70897152 4.50896419 5.03892895
6.80625089 6.48896230 7.76843440
6.84133969 16.13782476 6.38926711
8.73951872 6.48986475 9.16390960
8.77274454 16.16213770 5.01997230
6.81285928 14.22993888 7.78302575
6.81285928 8.42954370 6.41585830
8.74632421 14.22993888 9.15019335
8.74632421 8.42954370 5.04869085
6.81285928 10.36300876 13.25169585
6.81285928 12.29647382 11.88452825
8.74632421 10.36300876 14.61886330
8.74632421 12.29647382 10.51736080
6.82392563 18.11642409 13.26532695
6.77446983 4.50998578 11.89567498
8.77504092 18.14520755 14.62005913
8.70779589 4.51184949 10.50673856
6.80932696 6.48835782 13.23750761
6.82006047 16.16003481 11.90079809
8.74286125 6.48878040 14.63341559
8.75796641 16.15452564 10.50740006
6.81285928 14.22993888 13.25169585
6.81285928 8.42954370 11.88452825
8.74632421 14.22993888 14.61886330
8.74632421 8.42954370 10.51736080
8.41450762 23.48618912 9.37213008
7.09800102 23.55560495 6.51274399
5.46167571 22.47397682 9.03863790
10.76932774 19.43628115 1.19334183
10.56567715 3.20585250 2.03883392
1.08188492 19.55285948 4.55509324
0.89740220 3.20456554 14.89576705
10.84952052 19.43808057 6.70472827
10.56543353 3.20468223 7.50819965
1.17312026 19.43793585 10.23238660
0.89869336 3.20500001 3.95773122
10.81474901 19.44213857 12.15355219
10.56462809 3.20386174 12.97375901
1.10742035 19.44496262 15.72238436
0.89753085 3.20691156 9.42631848
3.06112099 19.44334265 1.19628425
2.83179031 3.20557829 2.03897961
4.92419394 19.45702662 4.75599386
4.76471730 3.20427122 14.89587927
3.08864816 19.47938505 6.76158855
2.83150412 3.20578851 7.50847609
5.08204323 19.76452605 9.84685455
4.76586520 3.20554355 3.95758816
3.09186076 19.51430289 12.34041222
2.83137326 3.20363536 12.97340415
5.00712950 19.43282124 15.73950403
4.76458668 3.20902784 9.42541500
6.92780119 19.45471412 1.22800461
6.69915855 3.20640305 2.03929739
8.92187107 19.44885335 4.74534783
8.63112929 3.20507070 14.89582710
6.95326434 19.41772143 6.63568194
6.69857654 3.20552893 7.50852941
8.83643497 19.38107334 10.25954577
8.63309644 3.20583147 3.95735880
6.87179060 19.43061080 12.19012316
6.69796854 3.20341234 12.97300795
8.84497674 19.45783219 15.69278332
8.63131015 3.20788104 9.42555806
6.84635216 25.17545053 6.21457346
4.70355086 23.39160147 10.12421538
8.17496094 25.01554344 9.86510624
3.03046045 21.51077550 8.45744565
7.45606277 22.73013661 5.13839432
9.84453619 23.08380011 10.07301452
10.01356214 19.50713109 0.53718888
11.32378309 3.13774039 2.69184546
0.52803942 19.56883188 5.37594006
1.65500571 3.13509305 14.24266627
10.12460734 19.48952532 6.01386266
11.32306419 3.13844663 8.16238208
0.44039545 19.49911839 10.91583260
1.65634340 3.13834608 3.30374550
10.05559285 19.49769067 11.50104203
11.32206339 3.13575694 13.62738151
0.34885687 19.50942744 16.37863592
1.65553459 3.14011199 8.77282084
2.29746291 19.51887883 0.54793514
3.58980623 3.13751889 2.69208892
4.12624277 19.53642824 5.36141139
5.52220794 3.13515215 14.24256915
2.97098436 20.32739158 7.22316196
3.58924893 3.14037737 8.16269182
3.13888201 20.74904807 9.18726995
5.52343124 3.13958795 3.30338309
2.50009693 19.54786796 11.54887785
3.58860926 3.13592908 13.62729488
4.24126855 19.50872638 16.38753716
5.52281257 3.14251072 8.77193704
6.17041693 19.50859385 0.56768666
7.45718885 3.13923422 2.69260161
8.15821415 19.55361691 5.38582419
9.38870647 3.13572068 14.24257784
6.17354392 19.47995785 6.00941581
7.45623770 3.14080879 8.16303602
8.06128143 19.40638165 10.89622905
9.39068498 3.14050533 3.30303512
6.05132937 19.62502593 11.66189196
7.45516974 3.13552051 13.62691049
8.09216540 19.51873899 16.35247522
9.38963059 3.14092822 8.77234588
9.21335322 23.24086213 12.07622493
10.75430704 22.40930116 11.76702758
11.16274637 24.63957452 12.77576915
10.24202995 25.43248718 11.45725750
0.18557436 24.61460897 11.09811387
3.38933414 24.81909246 9.38825129
2.66402340 23.39457665 10.21389522
2.48651182 25.37510245 11.69200060
4.27800639 25.55495889 11.62939937
3.52134080 24.10885609 12.41230319
3.39868124 23.74682706 7.53025540
4.60525145 25.01966908 7.39269051
3.08766070 24.94583360 5.42322185
3.58319250 23.27154129 5.06970843
4.75474596 24.61392497 4.93169615
6.12038783 22.05112234 3.71518067
6.28078429 23.82679538 3.80031080
7.45054056 22.88266868 1.78532596
8.49788006 21.90139543 2.84621896
8.60884290 23.68316080 2.89120621
1.00204237 21.30029931 8.95236854
1.69291175 22.91282015 9.29507089
0.13228636 22.95515961 7.47227574
1.14146774 21.80980429 6.51951967
1.75503561 23.47787143 6.92740606
8.81824945 25.85674622 6.28294731
8.15298231 25.61184090 4.62501598
8.31006467 28.03822066 5.14552142
7.29247306 27.79321205 6.60885827
6.60413555 27.54773028 4.95864188
6.74770263 25.94537530 8.63385553
6.26789257 25.69734368 10.34724672
8.06077390 27.29541856 11.09057711
6.89059328 28.05958828 9.94565565
8.52933271 27.54424721 9.37939581
8.96233428 22.26690174 7.38691773
9.39968998 23.96879110 7.17895154
5.18484119 22.07589747 6.66120559
7.51212474 21.32305199 9.65828158
6.84139305 22.34156989 10.97112856
8.61486846 23.29617322 7.55116436
5.41000289 22.98898152 7.23793918
7.06031713 22.28742144 9.89481703
10.13677900 23.26910174 11.46936809
10.87514191 24.57215067 11.71389311
3.48111541 24.12804466 10.25367324
3.44138804 24.83511482 11.57840867
4.29719120 24.04566116 6.98497376
3.91331282 24.22202539 5.51607380
6.84212518 22.87523760 3.84976343
7.91745785 22.83325217 2.77927292
1.68346419 22.08377490 8.59200331
1.16632394 22.60420103 7.26579216
7.91505347 25.97184535 5.64754221
7.50402182 27.42833581 5.58833013
7.11554860 25.95433494 9.68071795
7.68303976 27.30750053 10.05222564
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 105347
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 105306
maximum and minimum number of plane-waves per node : 105347 105306
maximum number of plane-waves: 105347
maximum index in each direction:
IXMAX= 18 IYMAX= 49 IZMAX= 26
IXMIN= -19 IYMIN= -49 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 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 200 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 1020882. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 24938. kBytes
fftplans : 68112. kBytes
grid : 168528. kBytes
one-center: 866. kBytes
wavefun : 728438. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 99 NGZ = 53
(NGX =120 NGY =300 NGZ =160)
gives a total of 194139 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 984.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 1363 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.099
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2580
total energy-change (2. order) : 0.4710159E+04 (-0.3418386E+05)
number of electron 984.0000000 magnetization
augmentation part 984.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29136.33861246
-Hartree energ DENC = -63784.91407291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.88968747
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = -0.00692249
eigenvalues EBANDS = -565.37074261
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4710.15882435 eV
energy without entropy = 4710.16574685 energy(sigma->0) = 4710.16113185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3171
total energy-change (2. order) :-0.5598452E+04 (-0.5344951E+04)
number of electron 984.0000000 magnetization
augmentation part 984.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29136.33861246
-Hartree energ DENC = -63784.91407291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.88968747
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = 0.01428863
eigenvalues EBANDS = -6163.84422479
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -888.29344671 eV
energy without entropy = -888.30773533 energy(sigma->0) = -888.29820958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3018
total energy-change (2. order) :-0.7317814E+03 (-0.7235279E+03)
number of electron 984.0000000 magnetization
augmentation part 984.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29136.33861246
-Hartree energ DENC = -63784.91407291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.88968747
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = 0.01311000
eigenvalues EBANDS = -6895.62447081
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1620.07487135 eV
energy without entropy = -1620.08798135 energy(sigma->0) = -1620.07924135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3126
total energy-change (2. order) :-0.3217487E+02 (-0.3204008E+02)
number of electron 984.0000000 magnetization
augmentation part 984.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29136.33861246
-Hartree energ DENC = -63784.91407291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.88968747
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = 0.01301328
eigenvalues EBANDS = -6927.79924860
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1652.24974587 eV
energy without entropy = -1652.26275915 energy(sigma->0) = -1652.25408363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3468
total energy-change (2. order) :-0.1289120E+01 (-0.1288305E+01)
number of electron 983.9999859 magnetization
augmentation part 2.5086905 magnetization
Broyden mixing:
rms(total) = 0.70772E+01 rms(broyden)= 0.70724E+01
rms(prec ) = 0.72837E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29136.33861246
-Hartree energ DENC = -63784.91407291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.88968747
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = 0.01301125
eigenvalues EBANDS = -6929.08836613
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1653.53886542 eV
energy without entropy = -1653.55187667 energy(sigma->0) = -1653.54320250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3297
total energy-change (2. order) : 0.9438729E+02 (-0.3296980E+02)
number of electron 983.9999950 magnetization
augmentation part -1.8312500 magnetization
Broyden mixing:
rms(total) = 0.42016E+01 rms(broyden)= 0.42004E+01
rms(prec ) = 0.42506E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1636
1.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29136.33861246
-Hartree energ DENC = -64860.82605624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.29082341
PAW double counting = 50905.01664998 -48425.72182710
entropy T*S EENTRO = 0.01244427
eigenvalues EBANDS = -5813.17083924
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1559.15157998 eV
energy without entropy = -1559.16402425 energy(sigma->0) = -1559.15572807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2802
total energy-change (2. order) : 0.3352334E+01 (-0.6730136E+01)
number of electron 983.9999967 magnetization
augmentation part -3.6667514 magnetization
Broyden mixing:
rms(total) = 0.18447E+01 rms(broyden)= 0.18442E+01
rms(prec ) = 0.18800E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2699
1.2699 1.2699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29136.33861246
-Hartree energ DENC = -65199.97820008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.92387692
PAW double counting = 77758.73856177 -75283.81300233
entropy T*S EENTRO = 0.01311442
eigenvalues EBANDS = -5492.93082185
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.79924621 eV
energy without entropy = -1555.81236063 energy(sigma->0) = -1555.80361768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3333
total energy-change (2. order) : 0.2277662E+01 (-0.1130810E+01)
number of electron 983.9999948 magnetization
augmentation part -2.8774718 magnetization
Broyden mixing:
rms(total) = 0.77285E+00 rms(broyden)= 0.77267E+00
rms(prec ) = 0.79447E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4692
2.2753 1.0661 1.0661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29136.33861246
-Hartree energ DENC = -65269.76151546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.35375152
PAW double counting = 87654.91459356 -85180.02069011
entropy T*S EENTRO = 0.01244922
eigenvalues EBANDS = -5428.26739824
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.52158458 eV
energy without entropy = -1553.53403380 energy(sigma->0) = -1553.52573432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) : 0.5445230E+00 (-0.3664592E+00)
number of electron 983.9999949 magnetization
augmentation part -2.7624222 magnetization
Broyden mixing:
rms(total) = 0.22246E+00 rms(broyden)= 0.22233E+00
rms(prec ) = 0.23401E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3684
2.4234 1.0746 1.0746 0.9009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29136.33861246
-Hartree energ DENC = -65471.31051551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.61312306
PAW double counting = 95644.86072869 -93172.05825596
entropy T*S EENTRO = 0.01281160
eigenvalues EBANDS = -5239.34217836
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1552.97706155 eV
energy without entropy = -1552.98987315 energy(sigma->0) = -1552.98133208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2937
total energy-change (2. order) : 0.1998751E-01 (-0.7623637E-01)
number of electron 983.9999953 magnetization
augmentation part -2.9395218 magnetization
Broyden mixing:
rms(total) = 0.13656E+00 rms(broyden)= 0.13649E+00
rms(prec ) = 0.14540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3911
2.3317 1.5937 1.0213 1.0043 1.0043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29136.33861246
-Hartree energ DENC = -65517.00801584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.91161569
PAW double counting = 96820.70773922 -94347.91558915
entropy T*S EENTRO = 0.01280688
eigenvalues EBANDS = -5195.91285578
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1552.95707404 eV
energy without entropy = -1552.96988092 energy(sigma->0) = -1552.96134300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3027
total energy-change (2. order) : 0.8528419E-03 (-0.2946082E-01)
number of electron 983.9999952 magnetization
augmentation part -2.9145107 magnetization
Broyden mixing:
rms(total) = 0.67936E-01 rms(broyden)= 0.67861E-01
rms(prec ) = 0.76634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3192
2.4643 1.3972 1.0666 1.0666 0.9603 0.9603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29136.33861246
-Hartree energ DENC = -65533.65590266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.69684399
PAW double counting = 96202.60118428 -93729.27298680
entropy T*S EENTRO = 0.01273603
eigenvalues EBANDS = -5179.58532098
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1552.95622119 eV
energy without entropy = -1552.96895723 energy(sigma->0) = -1552.96046654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3468
total energy-change (2. order) : 0.7433794E-02 (-0.4906229E-02)
number of electron 983.9999952 magnetization
augmentation part -2.9017617 magnetization
Broyden mixing:
rms(total) = 0.43603E-01 rms(broyden)= 0.43595E-01
rms(prec ) = 0.51965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3995
2.2816 2.2816 1.0834 1.1257 1.1257 0.9492 0.9492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29136.33861246
-Hartree energ DENC = -65552.72474067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.34268751
PAW double counting = 96313.99471404 -93840.65660524
entropy T*S EENTRO = 0.01282332
eigenvalues EBANDS = -5161.16489130
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1552.94878740 eV
energy without entropy = -1552.96161072 energy(sigma->0) = -1552.95306184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3027
total energy-change (2. order) : 0.5925445E-04 (-0.3714927E-02)
number of electron 983.9999952 magnetization
augmentation part -2.8993536 magnetization
Broyden mixing:
rms(total) = 0.23739E-01 rms(broyden)= 0.23713E-01
rms(prec ) = 0.31058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3915
2.5619 2.4463 1.3173 0.9495 1.0382 1.0382 0.8904 0.8904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29136.33861246
-Hartree energ DENC = -65575.51664130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.56495010
PAW double counting = 96075.26708542 -93601.75448598
entropy T*S EENTRO = 0.01282818
eigenvalues EBANDS = -5138.76968950
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1552.94872815 eV
energy without entropy = -1552.96155633 energy(sigma->0) = -1552.95300421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3090
total energy-change (2. order) :-0.1188554E-02 (-0.7760019E-03)
number of electron 983.9999952 magnetization
augmentation part -2.8933164 magnetization
Broyden mixing:
rms(total) = 0.19635E-01 rms(broyden)= 0.19631E-01
rms(prec ) = 0.25133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4179
2.9679 2.4555 1.4030 0.9747 0.9747 1.0118 1.0118 0.9808 0.9808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29136.33861246
-Hartree energ DENC = -65590.43353935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.83488422
PAW double counting = 96032.57844077 -93559.03488146
entropy T*S EENTRO = 0.01285691
eigenvalues EBANDS = -5124.15490273
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1552.94991670 eV
energy without entropy = -1552.96277361 energy(sigma->0) = -1552.95420234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3198
total energy-change (2. order) :-0.4558641E-02 (-0.9924960E-03)
number of electron 983.9999952 magnetization
augmentation part -2.8963303 magnetization
Broyden mixing:
rms(total) = 0.11761E-01 rms(broyden)= 0.11745E-01
rms(prec ) = 0.15830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3750
2.9778 2.4901 1.2737 1.0593 1.0236 1.0236 0.9594 0.9594 0.9915 0.9915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29136.33861246
-Hartree energ DENC = -65606.33240398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.02579242
PAW double counting = 96009.65560246 -93536.09839478
entropy T*S EENTRO = 0.01287911
eigenvalues EBANDS = -5108.46517551
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1552.95447534 eV
energy without entropy = -1552.96735446 energy(sigma->0) = -1552.95876838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3207
total energy-change (2. order) :-0.3629309E-02 (-0.4244233E-03)
number of electron 983.9999952 magnetization
augmentation part -2.8917978 magnetization
Broyden mixing:
rms(total) = 0.15026E-01 rms(broyden)= 0.15021E-01
rms(prec ) = 0.17568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3852
3.2992 2.4170 1.7683 0.9080 0.9080 1.1362 0.8395 1.0476 1.0476 0.9326
0.9326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29136.33861246
-Hartree energ DENC = -65612.44423983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.05464937
PAW double counting = 96010.61461607 -93537.06420847
entropy T*S EENTRO = 0.01287414
eigenvalues EBANDS = -5102.37902087
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1552.95810465 eV
energy without entropy = -1552.97097879 energy(sigma->0) = -1552.96239603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2910
total energy-change (2. order) :-0.4072641E-02 (-0.1814160E-03)
number of electron 983.9999952 magnetization
augmentation part -2.8965687 magnetization
Broyden mixing:
rms(total) = 0.10686E-01 rms(broyden)= 0.10684E-01
rms(prec ) = 0.12395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4871
4.0886 2.5676 2.0808 1.5197 1.0247 1.0247 1.0276 1.0276 0.8796 0.8796
0.8627 0.8627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29136.33861246
-Hartree energ DENC = -65622.25493466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.17676169
PAW double counting = 96049.33457978 -93575.80289283
entropy T*S EENTRO = 0.01288859
eigenvalues EBANDS = -5092.67580478
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1552.96217729 eV
energy without entropy = -1552.97506588 energy(sigma->0) = -1552.96647349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3234
total energy-change (2. order) :-0.5194350E-02 (-0.3841282E-03)
number of electron 983.9999952 magnetization
augmentation part -2.8991956 magnetization
Broyden mixing:
rms(total) = 0.78903E-02 rms(broyden)= 0.78795E-02
rms(prec ) = 0.86115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4914
4.4996 2.6258 2.3592 1.4539 0.9681 0.9681 0.9035 0.9035 0.9954 0.9954
0.8951 0.9104 0.9104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29136.33861246
-Hartree energ DENC = -65631.73868512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.21208157
PAW double counting = 96064.47991886 -93590.95549809
entropy T*S EENTRO = 0.01290542
eigenvalues EBANDS = -5083.22531922
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1552.96737164 eV
energy without entropy = -1552.98027706 energy(sigma->0) = -1552.97167345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) :-0.1766972E-02 (-0.1030997E-03)
number of electron 983.9999952 magnetization
augmentation part -2.8967444 magnetization
Broyden mixing:
rms(total) = 0.55732E-02 rms(broyden)= 0.55708E-02
rms(prec ) = 0.60804E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5271
5.1802 2.8205 2.4074 1.4417 1.0080 1.0080 1.0406 1.0406 0.9261 0.9261
0.9686 0.9686 0.8212 0.8212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29136.33861246
-Hartree energ DENC = -65634.25868938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.20391428
PAW double counting = 96061.03695506 -93587.51523313
entropy T*S EENTRO = 0.01291485
eigenvalues EBANDS = -5080.69622523
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1552.96913861 eV
energy without entropy = -1552.98205346 energy(sigma->0) = -1552.97344356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3036
total energy-change (2. order) :-0.1187295E-02 (-0.7060236E-04)
number of electron 983.9999952 magnetization
augmentation part -2.8945803 magnetization
Broyden mixing:
rms(total) = 0.28991E-02 rms(broyden)= 0.28940E-02
rms(prec ) = 0.33131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5431
5.8097 2.9006 2.3784 1.5977 0.9385 0.9385 0.9151 0.9151 1.0139 1.0139
1.1081 0.9237 0.9237 0.8846 0.8846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29136.33861246
-Hartree energ DENC = -65635.94838571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.18946502
PAW double counting = 96057.63801789 -93584.11303778
entropy T*S EENTRO = 0.01291883
eigenvalues EBANDS = -5078.99652910
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1552.97032591 eV
energy without entropy = -1552.98324474 energy(sigma->0) = -1552.97463219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3306
total energy-change (2. order) :-0.7188877E-03 (-0.1056135E-04)
number of electron 983.9999952 magnetization
augmentation part -2.8941435 magnetization
Broyden mixing:
rms(total) = 0.20648E-02 rms(broyden)= 0.20638E-02
rms(prec ) = 0.23992E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5873
6.4139 3.0149 2.4603 1.6005 1.6005 0.9855 0.9855 0.9680 0.9680 1.0090
1.0090 0.8665 0.8919 0.8919 0.8659 0.8659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29136.33861246
-Hartree energ DENC = -65636.96273559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.18429670
PAW double counting = 96053.48030997 -93579.95266126
entropy T*S EENTRO = 0.01292119
eigenvalues EBANDS = -5077.98040073
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1552.97104480 eV
energy without entropy = -1552.98396599 energy(sigma->0) = -1552.97535186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3171
total energy-change (2. order) :-0.7522053E-03 (-0.1005931E-04)
number of electron 983.9999952 magnetization
augmentation part -2.8942358 magnetization
Broyden mixing:
rms(total) = 0.16031E-02 rms(broyden)= 0.16019E-02
rms(prec ) = 0.18138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5872
6.8193 3.1421 2.4967 2.0171 1.4944 0.9761 0.9761 1.0109 1.0109 0.9421
0.9421 0.8536 0.8536 0.9396 0.8597 0.8597 0.7876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29136.33861246
-Hartree energ DENC = -65637.91083061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.18510331
PAW double counting = 96058.60392562 -93585.07515030
entropy T*S EENTRO = 0.01292046
eigenvalues EBANDS = -5077.03499041
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1552.97179700 eV
energy without entropy = -1552.98471746 energy(sigma->0) = -1552.97610382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2946
total energy-change (2. order) :-0.3493748E-03 (-0.4836935E-05)
number of electron 983.9999952 magnetization
augmentation part -2.8944408 magnetization
Broyden mixing:
rms(total) = 0.16811E-02 rms(broyden)= 0.16807E-02
rms(prec ) = 0.18190E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5814
7.0154 3.1446 2.5588 2.0750 1.5351 0.9246 0.9246 1.0368 1.0368 0.9799
0.9799 0.8842 0.8842 1.0120 1.0120 0.9647 0.7487 0.7487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29136.33861246
-Hartree energ DENC = -65638.23277435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.18352595
PAW double counting = 96059.37577334 -93585.84578041
entropy T*S EENTRO = 0.01292018
eigenvalues EBANDS = -5076.71303601
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1552.97214638 eV
energy without entropy = -1552.98506655 energy(sigma->0) = -1552.97645310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2676
total energy-change (2. order) :-0.2223482E-03 (-0.3955710E-05)
number of electron 983.9999952 magnetization
augmentation part -2.8947328 magnetization
Broyden mixing:
rms(total) = 0.82157E-03 rms(broyden)= 0.82049E-03
rms(prec ) = 0.94823E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5917
7.2610 3.2503 2.6491 2.2770 1.5425 0.9430 0.9430 1.0100 1.0100 1.1938
1.0056 1.0056 0.8505 0.8505 0.9160 0.9160 0.8498 0.8846 0.8846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29136.33861246
-Hartree energ DENC = -65638.40502964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.18485990
PAW double counting = 96060.87503294 -93587.34440672
entropy T*S EENTRO = 0.01292032
eigenvalues EBANDS = -5076.54297046
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1552.97236872 eV
energy without entropy = -1552.98528904 energy(sigma->0) = -1552.97667550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2442
total energy-change (2. order) :-0.1804652E-03 (-0.2498510E-05)
number of electron 983.9999952 magnetization
augmentation part -2.8947656 magnetization
Broyden mixing:
rms(total) = 0.88566E-03 rms(broyden)= 0.88527E-03
rms(prec ) = 0.96071E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5997
7.5087 3.3831 2.7373 2.3297 1.5073 1.5073 0.9275 0.9275 1.0300 1.0300
1.0054 1.0054 0.9182 0.9182 0.8728 0.8728 1.0030 0.8553 0.8553 0.7992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29136.33861246
-Hartree energ DENC = -65638.51048537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.18319440
PAW double counting = 96060.49485177 -93586.96341772
entropy T*S EENTRO = 0.01292107
eigenvalues EBANDS = -5076.43683828
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1552.97254919 eV
energy without entropy = -1552.98547026 energy(sigma->0) = -1552.97685621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1956
total energy-change (2. order) :-0.9208720E-04 (-0.7183973E-06)
number of electron 983.9999952 magnetization
augmentation part -2.8947429 magnetization
Broyden mixing:
rms(total) = 0.81947E-03 rms(broyden)= 0.81940E-03
rms(prec ) = 0.87181E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6318
7.7302 3.9453 2.7401 2.4970 1.6365 1.6365 0.9354 0.9354 1.0519 1.0519
0.8396 0.8396 0.9662 0.9662 0.9881 0.9881 0.9885 0.9470 0.9470 0.8185
0.8185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29136.33861246
-Hartree energ DENC = -65638.59186409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.18337274
PAW double counting = 96060.32651828 -93586.79530474
entropy T*S EENTRO = 0.01292160
eigenvalues EBANDS = -5076.35550999
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1552.97264128 eV
energy without entropy = -1552.98556287 energy(sigma->0) = -1552.97694848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2010
total energy-change (2. order) :-0.6955935E-04 (-0.7886690E-06)
number of electron 983.9999952 magnetization
augmentation part -2.8948348 magnetization
Broyden mixing:
rms(total) = 0.43975E-03 rms(broyden)= 0.43954E-03
rms(prec ) = 0.47296E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6474
7.8771 4.2993 2.7810 2.4714 1.7146 1.4999 1.2969 1.2969 0.9408 0.9408
1.0418 1.0418 0.9793 0.9793 0.8614 0.8614 0.8917 0.8917 0.9979 0.8825
0.8825 0.8135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29136.33861246
-Hartree energ DENC = -65638.63781613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.18285905
PAW double counting = 96060.28468932 -93586.75375191
entropy T*S EENTRO = 0.01292188
eigenvalues EBANDS = -5076.30883798
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1552.97271084 eV
energy without entropy = -1552.98563272 energy(sigma->0) = -1552.97701813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1902
total energy-change (2. order) :-0.2887148E-04 (-0.8528828E-06)
number of electron 983.9999952 magnetization
augmentation part -2.8947756 magnetization
Broyden mixing:
rms(total) = 0.24763E-03 rms(broyden)= 0.24710E-03
rms(prec ) = 0.27168E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6657
8.0615 4.9148 2.9277 2.4935 2.0488 1.3679 1.3679 1.4186 0.9429 0.9429
1.0408 1.0408 0.9607 0.9607 0.8496 0.8496 0.9616 0.9616 0.9223 0.8777
0.8777 0.7608 0.7608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29136.33861246
-Hartree energ DENC = -65638.65293349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.18292707
PAW double counting = 96060.56099666 -93587.03021529
entropy T*S EENTRO = 0.01292147
eigenvalues EBANDS = -5076.29366105
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1552.97273971 eV
energy without entropy = -1552.98566118 energy(sigma->0) = -1552.97704686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1767
total energy-change (2. order) :-0.1830846E-04 (-0.2513552E-06)
number of electron 983.9999952 magnetization
augmentation part -2.8948010 magnetization
Broyden mixing:
rms(total) = 0.22930E-03 rms(broyden)= 0.22924E-03
rms(prec ) = 0.24491E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6776
8.1698 5.2607 2.9758 2.5322 2.1934 1.3129 1.3129 1.4368 0.9446 0.9446
1.0196 1.0196 1.1317 1.1317 0.9840 0.9840 0.8657 0.8657 0.8990 0.8990
0.8658 0.8658 0.8811 0.7669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29136.33861246
-Hartree energ DENC = -65638.66026088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.18324419
PAW double counting = 96060.67708698 -93587.14642972
entropy T*S EENTRO = 0.01292142
eigenvalues EBANDS = -5076.28654494
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1552.97275802 eV
energy without entropy = -1552.98567944 energy(sigma->0) = -1552.97706516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1677
total energy-change (2. order) :-0.8971103E-05 (-0.1133521E-06)
number of electron 983.9999952 magnetization
augmentation part -2.8948010 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29136.33861246
-Hartree energ DENC = -65638.65942772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.18313593
PAW double counting = 96060.46617618 -93586.93558558
entropy T*S EENTRO = 0.01292148
eigenvalues EBANDS = -5076.28721222
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1552.97276699 eV
energy without entropy = -1552.98568846 energy(sigma->0) = -1552.97707415
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
1 -87.5534 2 -87.5242 3 -87.5614 4 -87.5315 5 -87.7789
6 -87.9811 7 -87.6842 8 -87.9810 9 -87.5717 10 -87.4394
11 -87.5739 12 -87.4555 13 -87.5098 14 -87.5824 15 -87.5334
16 -87.5830 17 -87.5584 18 -87.5416 19 -87.5613 20 -87.5480
21 -87.8352 22 -87.9870 23 -87.8449 24 -87.9864 25 -87.5743
26 -87.4792 27 -87.5738 28 -87.4787 29 -87.5365 30 -87.5843
31 -87.5369 32 -87.5855 33 -87.5607 34 -87.5459 35 -87.5561
36 -87.5437 37 -87.9101 38 -87.9832 39 -87.8047 40 -87.9840
41 -87.5721 42 -87.4873 43 -87.5707 44 -87.4663 45 -87.5301
46 -87.5851 47 -87.5181 48 -87.5849 49 -87.5580 50 -87.5334
51 -87.5619 52 -87.5322 53 -87.8218 54 -87.9809 55 -87.8929
56 -87.9813 57 -87.5721 58 -87.4549 59 -87.5737 60 -87.4492
61 -87.5159 62 -87.5838 63 -87.5263 64 -87.5832 65 -87.5680
66 -87.5527 67 -87.5661 68 -87.5471 69 -87.6922 70 -87.9874
71 -87.2228 72 -87.9862 73 -87.5764 74 -87.5083 75 -87.5750
76 -87.4785 77 -87.5536 78 -87.5882 79 -87.5603 80 -87.5857
81 -87.5597 82 -87.5446 83 -87.5568 84 -87.5547 85 -87.6802
86 -87.9833 87 -87.8108 88 -87.9848 89 -87.5718 90 -87.4345
91 -87.5709 92 -87.4189 93 -87.5202 94 -87.5850 95 -87.5187
96 -87.5875 97 -87.5607 98 -87.5426 99 -87.5572 100 -87.5368
101 -87.9060 102 -87.9815 103 -87.8641 104 -87.9814 105 -87.5732
106 -87.5044 107 -87.5730 108 -87.4960 109 -87.5307 110 -87.5855
111 -87.5008 112 -87.5846 113 -87.5536 114 -87.5286 115 -87.5549
116 -87.5358 117 -87.6552 118 -87.9863 119 -87.8412 120 -87.9862
121 -87.5728 122 -87.4070 123 -87.5721 124 -87.4516 125 -87.5195
126 -87.5817 127 -87.5217 128 -87.5832 129 -87.5569 130 -87.5347
131 -87.5598 132 -87.5364 133 -87.8675 134 -87.9832 135 -87.9019
136 -87.9835 137 -87.5713 138 -87.4225 139 -87.5715 140 -87.4686
141 -87.4996 142 -87.5838 143 -87.5197 144 -87.5819 145 -87.7371
146 -87.9456 147 -89.0573 148 -74.6828 149 -74.7978 150 -74.1665
151 -74.7948 152 -74.6184 153 -74.8040 154 -74.7699 155 -74.7996
156 -74.7636 157 -74.7967 158 -74.6618 159 -74.8012 160 -74.6924
161 -74.7961 162 -74.7183 163 -74.7958 164 -74.5585 165 -74.8031
166 -72.8354 167 -74.7991 168 -74.2274 169 -74.7973 170 -74.6813
171 -74.8033 172 -74.7095 173 -74.7976 174 -74.6660 175 -74.7949
176 -74.6780 177 -74.8040 178 -74.7490 179 -74.8008 180 -74.7836
181 -74.7979 182 -74.7427 183 -74.8021 184 -74.5445 185 -75.4435
186 -74.4669 187 -75.6617 188 -74.3224 189 -74.2652 190 -38.0576
191 -38.1806 192 -37.8777 193 -38.1825 194 -38.0220 195 -38.1822
196 -38.1406 197 -38.1787 198 -38.1436 199 -38.1815 200 -37.9965
201 -38.1823 202 -38.0349 203 -38.1792 204 -38.0117 205 -38.1832
206 -38.4319 207 -38.1811 208 -38.3026 209 -38.1785 210 -37.9815
211 -38.1826 212 -38.0048 213 -38.1823 214 -38.0345 215 -38.1797
216 -38.0354 217 -38.1812 218 -38.1075 219 -38.1805 220 -38.1205
221 -38.1790 222 -38.1653 223 -38.1834 224 -38.1321 225 -38.1819
226 -35.7875 227 -35.6334 228 -35.6892 229 -35.4758 230 -35.6646
231 -36.3657 232 -36.5880 233 -36.0952 234 -35.9202 235 -35.8473
236 -36.1298 237 -35.9121 238 -35.7553 239 -35.6890 240 -35.6873
241 -35.5756 242 -35.7854 243 -35.5035 244 -35.2782 245 -35.4265
246 -36.0248 247 -36.5584 248 -35.8423 249 -35.8572 250 -35.8987
251 -35.9994 252 -35.9343 253 -35.8139 254 -35.6735 255 -35.6531
256 -35.8807 257 -35.8557 258 -35.5928 259 -35.7549 260 -35.5705
261 -36.2057 262 -36.2853 263 -36.5777 264 -36.3537 265 -36.3240
266 -52.0805 267 -52.9549 268 -52.3790 269 -53.6134 270 -52.2439
271 -54.2337 272 -52.6759 273 -52.9734 274 -52.4020 275 -53.5768
276 -52.0702 277 -53.8909 278 -52.5126 279 -53.8993 280 -52.4254
281 -53.7939 282 -52.3203
E-fermi : 1.7269 XC(G=0): -6.7631 alpha+bet : -7.2783
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -19.9910 2.00000
3 -19.4826 2.00000
4 -19.4555 2.00000
5 -19.4502 2.00000
6 -19.4493 2.00000
7 -19.4028 2.00000
8 -19.3818 2.00000
9 -19.2918 2.00000
10 -19.2342 2.00000
11 -19.2339 2.00000
12 -19.2258 2.00000
13 -19.2187 2.00000
14 -19.2185 2.00000
15 -19.2138 2.00000
16 -19.2135 2.00000
17 -19.1390 2.00000
18 -19.1193 2.00000
19 -19.0740 2.00000
20 -19.0496 2.00000
21 -18.8863 2.00000
22 -18.8567 2.00000
23 -18.8395 2.00000
24 -18.8345 2.00000
25 -18.7739 2.00000
26 -18.7735 2.00000
27 -18.7713 2.00000
28 -18.7710 2.00000
29 -18.7549 2.00000
30 -18.7546 2.00000
31 -18.6717 2.00000
32 -18.6513 2.00000
33 -18.6308 2.00000
34 -18.6150 2.00000
35 -18.5733 2.00000
36 -18.5719 2.00000
37 -18.5322 2.00000
38 -18.5235 2.00000
39 -18.4488 2.00000
40 -18.4193 2.00000
41 -18.3549 2.00000
42 -16.0997 2.00000
43 -13.8401 2.00000
44 -13.2758 2.00000
45 -12.9128 2.00000
46 -12.7188 2.00000
47 -12.6361 2.00000
48 -12.4082 2.00000
49 -12.3449 2.00000
50 -11.8453 2.00000
51 -11.1322 2.00000
52 -11.0631 2.00000
53 -10.1400 2.00000
54 -9.8534 2.00000
55 -9.7972 2.00000
56 -9.6717 2.00000
57 -9.6691 2.00000
58 -9.3715 2.00000
59 -9.3585 2.00000
60 -9.3467 2.00000
61 -9.3221 2.00000
62 -9.2934 2.00000
63 -9.2150 2.00000
64 -9.2121 2.00000
65 -9.1817 2.00000
66 -9.0003 2.00000
67 -8.9331 2.00000
68 -8.9288 2.00000
69 -8.9206 2.00000
70 -8.8990 2.00000
71 -8.8889 2.00000
72 -8.8149 2.00000
73 -8.8126 2.00000
74 -8.8106 2.00000
75 -8.8092 2.00000
76 -8.7941 2.00000
77 -8.7823 2.00000
78 -8.5603 2.00000
79 -8.5566 2.00000
80 -8.5493 2.00000
81 -8.5443 2.00000
82 -8.5128 2.00000
83 -8.5075 2.00000
84 -8.4849 2.00000
85 -8.4506 2.00000
86 -8.3030 2.00000
87 -8.3001 2.00000
88 -8.2667 2.00000
89 -8.2637 2.00000
90 -8.2513 2.00000
91 -8.2435 2.00000
92 -8.2160 2.00000
93 -8.1762 2.00000
94 -8.1501 2.00000
95 -8.0411 2.00000
96 -8.0301 2.00000
97 -8.0029 2.00000
98 -7.9997 2.00000
99 -7.9539 2.00000
100 -7.9466 2.00000
101 -7.9424 2.00000
102 -7.9277 2.00000
103 -7.9173 2.00000
104 -7.8439 2.00000
105 -7.7569 2.00000
106 -7.7485 2.00000
107 -7.7477 2.00000
108 -7.7436 2.00000
109 -7.7339 2.00000
110 -7.6877 2.00000
111 -7.6858 2.00000
112 -7.6631 2.00000
113 -7.6159 2.00000
114 -7.5675 2.00000
115 -7.5171 2.00000
116 -7.4841 2.00000
117 -7.4632 2.00000
118 -7.4531 2.00000
119 -7.4400 2.00000
120 -7.4094 2.00000
121 -7.3532 2.00000
122 -7.3442 2.00000
123 -7.3439 2.00000
124 -7.3321 2.00000
125 -7.3248 2.00000
126 -7.3124 2.00000
127 -7.2398 2.00000
128 -7.1980 2.00000
129 -7.1613 2.00000
130 -7.1547 2.00000
131 -7.1531 2.00000
132 -7.1495 2.00000
133 -7.1404 2.00000
134 -7.1309 2.00000
135 -7.1202 2.00000
136 -7.0765 2.00000
137 -6.9975 2.00000
138 -6.9712 2.00000
139 -6.9633 2.00000
140 -6.9598 2.00000
141 -6.9520 2.00000
142 -6.9260 2.00000
143 -6.9102 2.00000
144 -6.8793 2.00000
145 -6.8734 2.00000
146 -6.8667 2.00000
147 -6.8452 2.00000
148 -6.8285 2.00000
149 -6.7872 2.00000
150 -6.4375 2.00000
151 -6.4234 2.00000
152 -6.4079 2.00000
153 -6.3445 2.00000
154 -6.2572 2.00000
155 -6.1782 2.00000
156 -6.1156 2.00000
157 -6.1068 2.00000
158 -6.0929 2.00000
159 -6.0886 2.00000
160 -6.0735 2.00000
161 -6.0317 2.00000
162 -6.0149 2.00000
163 -5.9996 2.00000
164 -5.9940 2.00000
165 -5.9767 2.00000
166 -5.9690 2.00000
167 -5.8641 2.00000
168 -5.8317 2.00000
169 -5.8193 2.00000
170 -5.8067 2.00000
171 -5.7767 2.00000
172 -5.7553 2.00000
173 -5.7355 2.00000
174 -5.7098 2.00000
175 -5.6259 2.00000
176 -5.5853 2.00000
177 -5.4799 2.00000
178 -5.4621 2.00000
179 -5.4493 2.00000
180 -5.3861 2.00000
181 -5.3133 2.00000
182 -5.2803 2.00000
183 -5.2511 2.00000
184 -5.1742 2.00000
185 -5.1260 2.00000
186 -5.1097 2.00000
187 -5.0967 2.00000
188 -5.0955 2.00000
189 -5.0905 2.00000
190 -5.0870 2.00000
191 -5.0823 2.00000
192 -5.0717 2.00000
193 -5.0166 2.00000
194 -4.9868 2.00000
195 -4.9832 2.00000
196 -4.9820 2.00000
197 -4.9754 2.00000
198 -4.9700 2.00000
199 -4.9577 2.00000
200 -4.9158 2.00000
201 -4.9014 2.00000
202 -4.8966 2.00000
203 -4.8039 2.00000
204 -4.7724 2.00000
205 -4.7688 2.00000
206 -4.7600 2.00000
207 -4.7501 2.00000
208 -4.7338 2.00000
209 -4.7268 2.00000
210 -4.6077 2.00000
211 -4.5847 2.00000
212 -4.5524 2.00000
213 -4.5430 2.00000
214 -4.5011 2.00000
215 -4.4903 2.00000
216 -4.4708 2.00000
217 -4.4250 2.00000
218 -4.4082 2.00000
219 -4.3919 2.00000
220 -4.3727 2.00000
221 -4.3432 2.00000
222 -4.3184 2.00000
223 -4.2962 2.00000
224 -4.2539 2.00000
225 -4.2111 2.00000
226 -4.1668 2.00000
227 -4.1071 2.00000
228 -4.0717 2.00000
229 -4.0559 2.00000
230 -4.0287 2.00000
231 -4.0067 2.00000
232 -3.9913 2.00000
233 -3.9839 2.00000
234 -3.9574 2.00000
235 -3.9084 2.00000
236 -3.8960 2.00000
237 -3.8735 2.00000
238 -3.8558 2.00000
239 -3.8344 2.00000
240 -3.7759 2.00000
241 -3.7577 2.00000
242 -3.7411 2.00000
243 -3.7389 2.00000
244 -3.7307 2.00000
245 -3.7013 2.00000
246 -3.6742 2.00000
247 -3.6738 2.00000
248 -3.6615 2.00000
249 -3.6506 2.00000
250 -3.6268 2.00000
251 -3.5855 2.00000
252 -3.5191 2.00000
253 -3.5005 2.00000
254 -3.4897 2.00000
255 -3.4379 2.00000
256 -3.3863 2.00000
257 -3.3563 2.00000
258 -3.3299 2.00000
259 -3.3104 2.00000
260 -3.3035 2.00000
261 -3.3017 2.00000
262 -3.3012 2.00000
263 -3.2887 2.00000
264 -3.2646 2.00000
265 -3.2274 2.00000
266 -3.2255 2.00000
267 -3.2068 2.00000
268 -3.1913 2.00000
269 -3.1838 2.00000
270 -3.1717 2.00000
271 -3.1435 2.00000
272 -3.1350 2.00000
273 -3.1239 2.00000
274 -3.0961 2.00000
275 -3.0901 2.00000
276 -3.0898 2.00000
277 -3.0863 2.00000
278 -3.0837 2.00000
279 -3.0634 2.00000
280 -3.0629 2.00000
281 -3.0601 2.00000
282 -3.0423 2.00000
283 -3.0375 2.00000
284 -2.9903 2.00000
285 -2.9752 2.00000
286 -2.9678 2.00000
287 -2.9653 2.00000
288 -2.9409 2.00000
289 -2.9238 2.00000
290 -2.9018 2.00000
291 -2.8489 2.00000
292 -2.7836 2.00000
293 -2.7676 2.00000
294 -2.7608 2.00000
295 -2.7203 2.00000
296 -2.6941 2.00000
297 -2.6876 2.00000
298 -2.6866 2.00000
299 -2.6835 2.00000
300 -2.6541 2.00000
301 -2.6452 2.00000
302 -2.6372 2.00000
303 -2.6155 2.00000
304 -2.5951 2.00000
305 -2.5854 2.00000
306 -2.5795 2.00000
307 -2.5683 2.00000
308 -2.5604 2.00000
309 -2.5426 2.00000
310 -2.5045 2.00000
311 -2.4934 2.00000
312 -2.4603 2.00000
313 -2.4427 2.00000
314 -2.4285 2.00000
315 -2.4031 2.00000
316 -2.3994 2.00000
317 -2.3957 2.00000
318 -2.3911 2.00000
319 -2.3864 2.00000
320 -2.3850 2.00000
321 -2.3779 2.00000
322 -2.3662 2.00000
323 -2.3594 2.00000
324 -2.3517 2.00000
325 -2.3353 2.00000
326 -2.3252 2.00000
327 -2.3068 2.00000
328 -2.3004 2.00000
329 -2.2939 2.00000
330 -2.2648 2.00000
331 -2.2521 2.00000
332 -2.2336 2.00000
333 -2.2224 2.00000
334 -2.2162 2.00000
335 -2.1831 2.00000
336 -2.1660 2.00000
337 -2.1569 2.00000
338 -2.1418 2.00000
339 -2.1120 2.00000
340 -2.1057 2.00000
341 -2.0769 2.00000
342 -2.0653 2.00000
343 -2.0597 2.00000
344 -2.0482 2.00000
345 -2.0400 2.00000
346 -2.0309 2.00000
347 -1.9937 2.00000
348 -1.9695 2.00000
349 -1.9600 2.00000
350 -1.8813 2.00000
351 -1.8556 2.00000
352 -1.8512 2.00000
353 -1.8206 2.00000
354 -1.7642 2.00000
355 -1.7224 2.00000
356 -1.7084 2.00000
357 -1.6975 2.00000
358 -1.6864 2.00000
359 -1.6807 2.00000
360 -1.6780 2.00000
361 -1.6740 2.00000
362 -1.6682 2.00000
363 -1.6528 2.00000
364 -1.6443 2.00000
365 -1.6349 2.00000
366 -1.6300 2.00000
367 -1.5981 2.00000
368 -1.5713 2.00000
369 -1.5692 2.00000
370 -1.5631 2.00000
371 -1.5573 2.00000
372 -1.5543 2.00000
373 -1.5412 2.00000
374 -1.5323 2.00000
375 -1.4939 2.00000
376 -1.4526 2.00000
377 -1.4328 2.00000
378 -1.3937 2.00000
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 465.65080 465.65080 465.65080
Ewald 44308.61695-53573.14595 38400.45712 137.98507 640.58501 78.09641
Hartree 55806.24941-38984.71992 48817.12601 265.59409 519.66167 35.28120
E(xc) -3619.36200 -3625.34275 -3616.94482 -0.18979 0.10729 0.06067
Local ************ 80300.65751-99262.46489 -451.68720 -1153.91999 -117.24415
n-local 4301.41551 4305.61546 4334.17074 -11.50702 1.10089 3.57324
augment -569.48769 -554.02904 -572.13770 3.55551 0.02485 -0.33579
Kinetic 11528.36714 11631.91239 11368.49667 54.07034 -0.92025 1.38178
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.8652070 -33.4014958 -65.6460808 -2.1790012 6.6394629 0.8133639
in kB -7.1465436 -9.2288164 -18.1379789 -0.6020569 1.8344803 0.2247320
external PRESSURE = -11.5044463 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5798.70
direct lattice vectors reciprocal lattice vectors
11.600790000 0.000000000 0.000000000 0.086201026 0.000000000 0.000000000
0.000000000 30.467720000 0.000000000 0.000000000 0.032821622 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
11.600790000 30.467720000 16.406010000 0.086201026 0.032821622 0.060953273
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.372E+02 0.228E+02 -.942E+01 -.135E-12 -.853E-12 0.711E-12 -.370E+02 -.229E+02 0.933E+01 -.208E-02 -.502E-02 -.399E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.67979 10.36301 2.31436 0.005540 -0.009146 0.000564
10.67979 12.29647 0.94719 0.019057 0.003044 -0.000685
1.01246 10.36301 3.68152 -0.007523 -0.007879 -0.003750
1.01246 12.29647 15.98603 -0.007830 -0.002181 0.003099
10.70363 18.12124 2.26365 0.004020 0.002567 0.002406
10.64340 4.50990 0.95864 -0.002964 -0.000702 -0.002114
1.03090 18.16704 3.63990 0.008558 -0.001449 -0.010562
0.97611 4.50908 15.97530 -0.002160 0.002457 0.003443
10.67194 6.48869 2.30086 0.005723 0.001757 -0.000663
10.67131 16.14884 0.94412 -0.000309 0.002936 -0.002796
1.00449 6.48803 3.69654 0.008790 -0.001107 -0.001038
1.00746 16.15652 15.97714 -0.002381 0.004631 -0.002978
10.67979 14.22994 2.31436 -0.034647 -0.105965 0.022269
10.67979 8.42954 0.94719 0.002055 0.010941 -0.016908
1.01246 14.22994 3.68152 0.018278 0.092554 -0.001968
1.01246 8.42954 15.98603 -0.005944 0.009743 0.021699
10.67979 10.36301 7.78303 -0.005968 -0.008653 0.005966
10.67979 12.29647 6.41586 0.012102 0.000299 0.006645
1.01246 10.36301 9.15019 -0.003539 -0.010087 -0.004790
1.01246 12.29647 5.04869 -0.000221 0.014814 0.001826
10.75396 18.12997 7.77562 -0.005401 0.037138 0.000583
10.64221 4.50860 6.42760 0.002457 -0.000739 -0.003841
1.08157 18.11173 9.16854 0.053783 -0.039605 -0.042455
0.97483 4.50818 5.03877 0.002642 -0.001725 0.002815
10.67287 6.48876 7.76882 0.001692 0.000427 -0.001660
10.70343 16.16350 6.42102 -0.002427 0.007751 0.003196
1.00532 6.48936 9.16423 0.002054 -0.000525 -0.002368
1.03008 16.19503 5.01769 -0.017393 -0.005225 -0.008627
10.67979 14.22994 7.78303 0.015631 -0.016442 0.002267
10.67979 8.42954 6.41586 0.002135 0.010930 -0.018922
1.01246 14.22994 9.15019 0.016492 -0.005042 0.010911
1.01246 8.42954 5.04869 0.001147 0.012824 0.010459
10.67979 10.36301 13.25170 -0.000714 -0.010395 0.000321
10.67979 12.29647 11.88453 -0.009115 0.008648 0.001673
1.01246 10.36301 14.61886 0.008487 -0.006639 0.000489
1.01246 12.29647 10.51736 0.012285 0.007157 -0.006713
10.72139 18.14096 13.24372 0.004354 0.005559 -0.001964
10.64123 4.50982 11.89577 -0.000932 0.003958 -0.001492
1.04146 18.13379 14.65028 0.003056 0.003032 -0.004409
0.97385 4.51103 10.50701 -0.001218 -0.000486 0.003906
10.67656 6.48850 13.23759 -0.001778 0.005325 0.002508
10.69135 16.16552 11.89896 -0.002504 -0.002920 -0.004988
1.00914 6.48853 14.63376 -0.001664 0.002950 -0.000551
1.03650 16.15848 10.52529 0.007005 -0.009318 0.012581
10.67979 14.22994 13.25170 0.006008 -0.036100 0.037549
10.67979 8.42954 11.88453 -0.005161 0.008709 -0.013791
1.01246 14.22994 14.61886 0.007324 -0.066963 -0.050737
1.01246 8.42954 10.51736 0.000413 0.013308 0.011675
2.94593 10.36301 2.31436 0.005654 -0.010167 0.004278
2.94593 12.29647 0.94719 0.007276 0.008063 -0.008293
4.87939 10.36301 3.68152 -0.007147 -0.007366 -0.000353
4.87939 12.29647 15.98603 0.003423 0.006106 0.000589
2.96964 18.13517 2.27403 0.005514 0.003245 0.001221
2.90944 4.50936 0.95866 -0.003910 -0.000340 -0.000782
4.88958 18.14878 3.67689 0.002914 -0.003443 -0.004305
4.84300 4.50883 15.97542 -0.001444 0.002525 0.002842
2.93799 6.48847 2.30062 0.005221 0.001991 0.000434
2.94667 16.15532 0.95358 -0.002130 -0.000163 -0.004939
4.87111 6.48831 3.69643 0.005599 -0.000053 -0.000677
4.88783 16.14799 15.99309 0.001601 0.000810 -0.001578
2.94593 14.22994 2.31436 -0.012652 -0.081874 0.040553
2.94593 8.42954 0.94719 0.000821 0.009105 -0.018695
4.87939 14.22994 3.68152 -0.021048 -0.023939 -0.055449
4.87939 8.42954 15.98603 -0.006239 0.009389 0.021104
2.94593 10.36301 7.78303 -0.005689 -0.005321 0.017522
2.94593 12.29647 6.41586 0.005253 0.027136 -0.022784
4.87939 10.36301 9.15019 0.001303 -0.002737 -0.025388
4.87939 12.29647 5.04869 0.013702 0.009079 -0.003168
3.04065 18.11717 7.80596 0.052656 0.223734 -0.153164
2.90816 4.50905 6.42721 0.003147 -0.001929 -0.004441
4.99308 18.29268 9.13993 -0.029560 0.178178 0.042912
4.84193 4.50888 5.03861 0.004115 -0.003180 0.001476
2.93854 6.48900 7.76894 0.002155 0.000788 -0.000244
2.95727 16.18738 6.42050 -0.002771 -0.054812 -0.067690
4.87276 6.49034 9.16309 0.001610 -0.000110 -0.003211
4.89037 16.17139 5.02307 -0.001777 -0.012268 0.010125
2.94593 14.22994 7.78303 0.024372 0.127893 -0.029501
2.94593 8.42954 6.41586 0.000459 0.012200 -0.025011
4.87939 14.22994 9.15019 0.019568 0.411456 0.094993
4.87939 8.42954 5.04869 0.002958 0.012053 0.010078
2.94593 10.36301 13.25170 -0.002344 -0.011994 -0.001244
2.94593 12.29647 11.88453 0.002619 0.017255 0.004916
4.87939 10.36301 14.61886 0.008743 -0.011427 0.003806
4.87939 12.29647 10.51736 0.015029 0.036979 0.031689
2.98298 18.15105 13.28985 0.004781 -0.014123 0.009021
2.90738 4.51001 11.89578 -0.000417 0.003712 -0.001407
4.90925 18.11857 14.67075 0.009379 0.005779 -0.011388
4.84083 4.51267 10.50693 -0.001526 -0.000653 0.005882
2.94258 6.48847 13.23772 -0.001791 0.005418 0.002087
2.97748 16.18860 11.91135 0.031373 -0.010115 -0.021647
4.87600 6.48833 14.63390 -0.001605 0.003193 -0.001290
4.90464 16.24614 10.49415 -0.006489 0.056783 -0.054187
2.94593 14.22994 13.25170 0.025867 0.076643 -0.019201
2.94593 8.42954 11.88453 -0.003306 0.007541 -0.012620
4.87939 14.22994 14.61886 0.022001 -0.083668 -0.021368
4.87939 8.42954 10.51736 -0.001810 0.017066 0.019229
6.81286 10.36301 2.31436 0.008298 -0.007564 0.011009
6.81286 12.29647 0.94719 0.007587 0.005644 -0.015832
8.74632 10.36301 3.68152 -0.000945 -0.007208 0.003471
8.74632 12.29647 15.98603 0.011064 0.013080 0.016099
6.84420 18.15514 2.31494 0.008392 0.002655 0.002592
6.77640 4.51006 0.95866 -0.002996 -0.000425 -0.001859
8.79669 18.13970 3.67844 0.003883 0.007921 0.009821
8.70994 4.50957 15.97535 -0.002326 0.001787 0.003553
6.80498 6.48885 2.30111 0.006005 0.001697 0.000091
6.81989 16.17095 0.97351 -0.001566 -0.000608 -0.002462
8.73843 6.48835 3.69670 0.007789 -0.000615 -0.001138
8.74227 16.16636 15.96582 -0.004408 0.002034 -0.002924
6.81286 14.22994 2.31436 0.030875 -0.046082 0.060582
6.81286 8.42954 0.94719 0.000366 0.010865 -0.021527
8.74632 14.22994 3.68152 0.067181 -0.097826 -0.093150
8.74632 8.42954 15.98603 -0.004734 0.011148 0.023621
6.81286 10.36301 7.78303 -0.004980 -0.011233 -0.004587
6.81286 12.29647 6.41586 0.022529 -0.001918 0.024546
8.74632 10.36301 9.15019 -0.000549 -0.010559 -0.000314
8.74632 12.29647 5.04869 0.003921 0.009146 -0.006990
6.87814 18.09257 7.71770 -0.057772 0.059260 0.039603
6.77515 4.50916 6.42740 0.002913 -0.002385 -0.003955
8.79937 18.10088 9.13356 -0.038445 0.020489 -0.002406
8.70897 4.50896 5.03893 0.002954 -0.003678 0.002609
6.80625 6.48896 7.76843 0.001043 -0.000303 -0.001506
6.84134 16.13782 6.38927 -0.006626 0.008119 0.008733
8.73952 6.48986 9.16391 0.000943 -0.000962 -0.002761
8.77274 16.16214 5.01997 0.011427 -0.003446 -0.002569
6.81286 14.22994 7.78303 -0.004318 -0.064452 -0.024945
6.81286 8.42954 6.41586 0.001551 0.010790 -0.014783
8.74632 14.22994 9.15019 0.001621 -0.094352 -0.034316
8.74632 8.42954 5.04869 0.000625 0.014909 0.008733
6.81286 10.36301 13.25170 -0.004006 -0.011645 -0.007798
6.81286 12.29647 11.88453 -0.003279 0.012045 0.013417
8.74632 10.36301 14.61886 0.004232 -0.007659 -0.001893
8.74632 12.29647 10.51736 0.008579 -0.004062 -0.019673
6.82393 18.11642 13.26533 -0.021579 0.051820 -0.052329
6.77447 4.50999 11.89567 -0.000951 0.004720 -0.002211
8.77504 18.14521 14.62006 -0.008392 0.011629 -0.017768
8.70780 4.51185 10.50674 -0.001080 -0.001027 0.004833
6.80933 6.48836 13.23751 -0.001900 0.005660 0.002266
6.82006 16.16003 11.90080 -0.032868 0.001878 -0.025814
8.74286 6.48878 14.63342 -0.001411 0.002672 -0.000472
8.75797 16.15453 10.50740 -0.009947 0.007770 0.007516
6.81286 14.22994 13.25170 0.030911 -0.080037 0.028676
6.81286 8.42954 11.88453 -0.002588 0.007735 -0.010317
8.74632 14.22994 14.61886 -0.043935 -0.070709 -0.051806
8.74632 8.42954 10.51736 -0.000772 0.015926 0.008605
8.41451 23.48619 9.37213 0.186763 -0.261710 -0.050177
7.09800 23.55560 6.51274 0.076487 -0.026877 -0.109471
5.46168 22.47398 9.03864 0.210604 0.186737 0.040538
10.76933 19.43628 1.19334 -0.012818 0.003117 0.003609
10.56568 3.20585 2.03883 0.003762 -0.004793 0.000733
1.08188 19.55286 4.55509 -0.046484 0.019868 -0.017065
0.89740 3.20457 14.89577 0.004154 -0.000693 -0.003971
10.84952 19.43808 6.70473 -0.017080 0.016978 0.036094
10.56543 3.20468 7.50820 0.005831 -0.007127 0.000235
1.17312 19.43794 10.23239 0.039583 -0.078393 0.026429
0.89869 3.20500 3.95773 0.005834 -0.006406 0.002473
10.81475 19.44214 12.15355 -0.014570 0.001161 0.003674
10.56463 3.20386 12.97376 0.004365 -0.001810 0.002815
1.10742 19.44496 15.72238 -0.009956 0.008547 -0.000666
0.89753 3.20691 9.42632 0.004950 -0.006509 0.000950
3.06112 19.44334 1.19628 -0.011227 0.002272 0.000564
2.83179 3.20558 2.03898 0.003860 -0.004165 0.000884
4.92419 19.45703 4.75599 -0.044596 0.020460 0.005245
4.76472 3.20427 14.89588 0.004510 -0.000983 -0.004050
3.08865 19.47939 6.76159 0.025563 -1.364143 -0.486420
2.83150 3.20579 7.50848 0.007233 -0.007851 0.000859
5.08204 19.76453 9.84685 -0.205768 0.342439 -0.062086
4.76587 3.20554 3.95759 0.007113 -0.007655 0.003054
3.09186 19.51430 12.34041 -0.056202 0.041656 0.029358
2.83137 3.20364 12.97340 0.005418 -0.001870 0.002641
5.00713 19.43282 15.73950 -0.007580 0.002292 0.004736
4.76459 3.20903 9.42542 0.006413 -0.010186 0.001562
6.92780 19.45471 1.22800 -0.016143 0.000256 0.010977
6.69916 3.20640 2.03930 0.004553 -0.006102 0.000782
8.92187 19.44885 4.74535 -0.017914 -0.013565 -0.002784
8.63113 3.20507 14.89583 0.004410 -0.001805 -0.004120
6.95326 19.41772 6.63568 -0.026023 -0.012037 0.026600
6.69858 3.20553 7.50853 0.007496 -0.011617 0.000769
8.83643 19.38107 10.25955 -0.055519 0.019403 -0.025570
8.63310 3.20583 3.95736 0.007024 -0.011199 0.004409
6.87179 19.43061 12.19012 -0.101039 0.070310 -0.047700
6.69797 3.20341 12.97301 0.004440 -0.001087 0.003652
8.84498 19.45783 15.69278 -0.011220 0.001377 0.003947
8.63131 3.20788 9.42556 0.005419 -0.011747 0.002795
6.84635 25.17545 6.21457 0.272809 0.092052 -0.091324
4.70355 23.39160 10.12422 -0.330668 0.238663 0.265593
8.17496 25.01554 9.86511 -0.334489 0.389931 0.111154
3.03046 21.51078 8.45745 0.054533 -1.616101 1.997063
7.45606 22.73014 5.13839 -0.047720 -0.015265 -0.070738
9.84454 23.08380 10.07301 0.135704 -0.190621 0.065432
10.01356 19.50713 0.53719 0.005068 -0.008821 0.002007
11.32378 3.13774 2.69185 -0.005950 0.003656 -0.000330
0.52804 19.56883 5.37594 0.015190 -0.016809 -0.010577
1.65501 3.13509 14.24267 -0.006054 0.005981 0.002355
10.12461 19.48953 6.01386 0.032519 -0.002529 0.021605
11.32306 3.13845 8.16238 -0.007612 0.005297 -0.001845
0.44040 19.49912 10.91583 0.041446 -0.029595 -0.006173
1.65634 3.13835 3.30375 -0.005766 0.003935 0.001856
10.05559 19.49769 11.50104 -0.007297 -0.021845 -0.007038
11.32206 3.13576 13.62738 -0.005798 0.005532 -0.000309
0.34886 19.50943 16.37864 0.002896 -0.005818 -0.001676
1.65553 3.14011 8.77282 -0.007056 0.004573 0.002581
2.29746 19.51888 0.54794 0.004116 -0.007237 0.000889
3.58981 3.13752 2.69209 -0.006103 0.003799 -0.000435
4.12624 19.53643 5.36141 0.040060 -0.047435 0.024966
5.52221 3.13515 14.24257 -0.006543 0.006344 0.002616
2.97098 20.32739 7.22316 0.051090 0.801681 0.441419
3.58925 3.14038 8.16269 -0.008391 0.004936 -0.002159
3.13888 20.74905 9.18727 0.013698 1.820282 -1.465988
5.52343 3.13959 3.30338 -0.006388 0.003460 0.002111
2.50010 19.54787 11.54888 0.035077 -0.014008 0.012768
3.58861 3.13593 13.62729 -0.005978 0.005586 -0.000390
4.24127 19.50873 16.38754 0.006169 -0.006497 -0.002766
5.52281 3.14251 8.77194 -0.008503 0.004465 0.003170
6.17042 19.50859 0.56769 0.007229 -0.007241 0.002721
7.45719 3.13923 2.69260 -0.006597 0.002863 -0.000649
8.15821 19.55362 5.38582 -0.002001 -0.034498 0.013933
9.38871 3.13572 14.24258 -0.006246 0.005872 0.002541
6.17354 19.47996 6.00942 0.020162 -0.017015 0.018309
7.45624 3.14081 8.16304 -0.008194 0.003729 -0.002196
8.06128 19.40638 10.89623 -0.015793 0.026618 -0.012817
9.39068 3.14051 3.30304 -0.006356 0.002681 0.001463
6.05133 19.62503 11.66189 0.016005 -0.036948 -0.187586
7.45517 3.13552 13.62691 -0.005705 0.006278 -0.000595
8.09217 19.51874 16.35248 0.005081 -0.005226 -0.001765
9.38963 3.14093 8.77235 -0.008128 0.003975 0.003292
9.21335 23.24086 12.07622 -0.016326 -0.035393 -0.042802
10.75431 22.40930 11.76703 0.007963 -0.051796 0.094611
11.16275 24.63957 12.77577 0.016689 0.040017 -0.046969
10.24203 25.43249 11.45726 0.035402 -0.000376 0.018796
0.18557 24.61461 11.09811 0.003972 0.014498 0.034250
3.38933 24.81909 9.38825 -0.075509 -0.106747 0.360233
2.66402 23.39458 10.21390 0.330258 0.382851 0.237815
2.48651 25.37510 11.69200 0.131018 0.015858 -0.046218
4.27801 25.55496 11.62940 -0.196402 -0.027716 0.236724
3.52134 24.10886 12.41230 0.054213 0.225578 -0.219511
3.39868 23.74683 7.53026 0.026676 0.025569 0.081653
4.60525 25.01967 7.39269 0.073418 -0.011996 0.009690
3.08766 24.94583 5.42322 0.005866 -0.040796 0.000904
3.58319 23.27154 5.06971 0.001557 0.011481 -0.013251
4.75475 24.61392 4.93170 -0.035481 0.001469 -0.018595
6.12039 22.05112 3.71518 -0.007403 0.009994 -0.026169
6.28078 23.82680 3.80031 0.051568 -0.067610 -0.059297
7.45054 22.88267 1.78533 0.033533 0.011552 -0.057082
8.49788 21.90140 2.84622 -0.032771 0.034479 0.005223
8.60884 23.68316 2.89121 -0.012441 -0.038955 -0.040323
1.00204 21.30030 8.95237 0.171126 0.053337 0.141308
1.69291 22.91282 9.29507 -0.249529 -0.193162 0.069342
0.13229 22.95516 7.47228 0.260108 -0.150497 -0.237772
1.14147 21.80980 6.51952 -0.043578 -0.001782 -0.335491
1.75504 23.47787 6.92741 -0.335660 -0.367429 -0.183488
8.81825 25.85675 6.28295 -0.076968 0.051487 -0.215483
8.15298 25.61184 4.62502 0.003524 -0.066547 0.215664
8.31006 28.03822 5.14552 -0.059521 -0.069878 0.101826
7.29247 27.79321 6.60886 -0.023327 0.099306 -0.208657
6.60414 27.54773 4.95864 0.098280 0.034673 0.167526
6.74770 25.94538 8.63386 0.097578 -0.003742 0.142815
6.26789 25.69734 10.34725 0.105495 -0.030895 -0.104226
8.06077 27.29542 11.09058 -0.144933 0.064587 -0.170399
6.89059 28.05959 9.94566 0.109399 0.254722 0.063919
8.52933 27.54425 9.37940 -0.215539 0.109131 0.151344
8.96233 22.26690 7.38692 0.060473 -0.148737 -0.130398
9.39969 23.96879 7.17895 0.088482 0.011161 -0.044404
5.18484 22.07590 6.66121 -0.030320 -0.072623 -0.090315
7.51212 21.32305 9.65828 0.158805 -0.400444 0.072836
6.84139 22.34157 10.97113 0.079183 -0.137080 0.012381
8.61487 23.29617 7.55116 -0.093720 -0.034435 0.107211
5.41000 22.98898 7.23794 -0.037652 -0.022943 -0.032029
7.06032 22.28742 9.89482 0.163593 -0.227125 -0.022980
10.13678 23.26910 11.46937 0.058961 -0.038448 -0.010110
10.87514 24.57215 11.71389 0.016431 -0.005990 0.032702
3.48112 24.12804 10.25367 -0.215433 -0.174276 -0.157347
3.44139 24.83511 11.57841 0.312444 0.180213 0.320682
4.29719 24.04566 6.98497 0.054376 -0.044325 -0.059857
3.91331 24.22203 5.51607 -0.019914 0.012782 0.011029
6.84213 22.87524 3.84976 0.037520 -0.060720 -0.112254
7.91746 22.83325 2.77927 -0.050356 0.003877 0.026918
1.68346 22.08377 8.59200 -0.692344 -0.389071 -0.700310
1.16632 22.60420 7.26579 -0.121098 0.425537 0.471266
7.91505 25.97185 5.64754 0.105396 -0.009000 -0.035675
7.50402 27.42834 5.58833 -0.176229 -0.002836 0.077010
7.11555 25.95433 9.68072 0.057927 0.051533 0.234723
7.68304 27.30750 10.05223 0.002986 0.031206 -0.178865
-----------------------------------------------------------------------------------
total drift: 0.202687 -0.145364 -0.095616
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1552.9727669873 eV
energy without entropy= -1552.9856884646 energy(sigma->0) = -1552.97707415
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volume of typ 1: 14.5 %
volume of typ 2: 1.2 %
volume of typ 3: 0.2 %
volume of typ 4: 0.6 %