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 17:02:29
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 0.919 0.340 0.142- 99 2.37 3 2.37 14 2.37 2 2.37
2 0.919 0.403 0.059- 1 2.37 13 2.37 100 2.37 4 2.37
3 0.086 0.340 0.226- 49 2.37 1 2.37 32 2.37 20 2.37
4 0.086 0.403 0.976- 50 2.37 35 2.37 47 2.37 2 2.37
5 0.921 0.594 0.139- 148 1.70 7 2.37 10 2.37 103 2.37
6 0.916 0.147 0.060- 149 1.70 104 2.38 8 2.38 9 2.39
7 0.088 0.596 0.223- 150 1.66 5 2.37 53 2.37 28 2.41
8 0.083 0.147 0.975- 151 1.70 54 2.38 6 2.38 43 2.39
9 0.919 0.212 0.141- 14 2.37 107 2.38 11 2.38 6 2.39
10 0.918 0.529 0.059- 13 2.36 5 2.37 12 2.38 108 2.38
11 0.085 0.212 0.227- 32 2.37 57 2.38 9 2.38 24 2.39
12 0.085 0.530 0.975- 47 2.36 10 2.38 39 2.38 58 2.38
13 0.919 0.466 0.142- 10 2.36 111 2.37 15 2.37 2 2.37
14 0.919 0.276 0.059- 9 2.37 1 2.37 112 2.37 16 2.37
15 0.086 0.466 0.226- 61 2.37 13 2.37 20 2.37 28 2.38
16 0.086 0.276 0.976- 43 2.37 62 2.37 35 2.37 14 2.37
17 0.919 0.340 0.476- 18 2.37 30 2.37 115 2.37 19 2.37
18 0.919 0.403 0.392- 116 2.37 20 2.37 17 2.37 29 2.37
19 0.086 0.340 0.559- 65 2.37 48 2.37 36 2.37 17 2.37
20 0.086 0.403 0.309- 66 2.37 18 2.37 3 2.37 15 2.37
21 0.926 0.595 0.475- 152 1.69 23 2.38 119 2.38 26 2.39
22 0.916 0.147 0.393- 153 1.70 120 2.38 24 2.38 25 2.39
23 0.092 0.594 0.560- 154 1.70 21 2.38 44 2.38 69 2.38
24 0.083 0.147 0.308- 155 1.70 70 2.38 22 2.38 11 2.39
25 0.919 0.212 0.475- 30 2.37 27 2.38 123 2.38 22 2.39
26 0.921 0.530 0.393- 29 2.37 28 2.38 124 2.39 21 2.39
27 0.085 0.212 0.560- 48 2.37 25 2.38 73 2.38 40 2.39
28 0.087 0.531 0.307- 15 2.38 74 2.38 26 2.38 7 2.41
29 0.919 0.466 0.476- 26 2.37 18 2.37 127 2.37 31 2.37
30 0.919 0.276 0.392- 25 2.37 128 2.37 32 2.37 17 2.37
31 0.086 0.466 0.559- 77 2.37 36 2.37 29 2.37 44 2.37
32 0.086 0.276 0.309- 11 2.37 78 2.37 30 2.37 3 2.37
33 0.919 0.340 0.809- 131 2.37 35 2.37 46 2.37 34 2.37
34 0.919 0.403 0.726- 132 2.37 36 2.37 33 2.37 45 2.37
35 0.086 0.340 0.892- 81 2.37 33 2.37 4 2.37 16 2.37
36 0.086 0.403 0.642- 82 2.37 34 2.37 19 2.37 31 2.37
37 0.923 0.595 0.808- 156 1.70 39 2.38 135 2.38 42 2.39
38 0.916 0.147 0.726- 157 1.70 40 2.38 136 2.38 41 2.39
39 0.088 0.595 0.894- 158 1.70 85 2.37 12 2.38 37 2.38
40 0.083 0.147 0.642- 159 1.70 38 2.38 86 2.38 27 2.39
41 0.919 0.212 0.808- 46 2.37 139 2.38 43 2.39 38 2.39
42 0.920 0.530 0.726- 45 2.36 140 2.38 44 2.38 37 2.39
43 0.086 0.212 0.893- 16 2.37 89 2.38 41 2.39 8 2.39
44 0.088 0.530 0.643- 31 2.37 23 2.38 42 2.38 90 2.39
45 0.919 0.466 0.809- 42 2.36 143 2.37 47 2.37 34 2.37
46 0.919 0.276 0.726- 41 2.37 144 2.37 48 2.37 33 2.37
47 0.086 0.466 0.892- 12 2.36 93 2.37 45 2.37 4 2.37
48 0.086 0.276 0.642- 27 2.37 94 2.37 46 2.37 19 2.37
49 0.253 0.340 0.142- 3 2.37 51 2.37 50 2.37 62 2.37
50 0.253 0.403 0.059- 4 2.37 49 2.37 61 2.37 52 2.37
51 0.419 0.340 0.226- 49 2.37 97 2.37 80 2.37 68 2.37
52 0.419 0.403 0.976- 83 2.37 95 2.37 50 2.37 98 2.37
53 0.255 0.595 0.140- 160 1.70 7 2.37 55 2.38 58 2.38
54 0.249 0.147 0.060- 161 1.70 8 2.38 56 2.38 57 2.39
55 0.420 0.595 0.225- 162 1.70 53 2.38 101 2.38 76 2.39
56 0.416 0.147 0.975- 163 1.70 102 2.38 54 2.38 91 2.39
57 0.252 0.212 0.141- 62 2.37 11 2.38 59 2.38 54 2.39
58 0.253 0.530 0.059- 61 2.36 60 2.38 53 2.38 12 2.38
59 0.419 0.212 0.227- 80 2.37 105 2.38 57 2.38 72 2.39
60 0.420 0.529 0.976- 95 2.36 87 2.37 58 2.38 106 2.38
61 0.253 0.466 0.142- 58 2.36 15 2.37 63 2.37 50 2.37
62 0.253 0.276 0.059- 57 2.37 16 2.37 49 2.37 64 2.37
63 0.419 0.466 0.226- 76 2.36 61 2.37 109 2.37 68 2.37
64 0.419 0.276 0.976- 91 2.37 83 2.37 62 2.37 110 2.37
65 0.253 0.340 0.476- 19 2.37 66 2.37 78 2.37 67 2.37
66 0.253 0.403 0.392- 20 2.37 68 2.37 65 2.37 77 2.37
67 0.419 0.340 0.559- 84 2.37 96 2.37 65 2.37 113 2.37
68 0.419 0.403 0.309- 66 2.37 114 2.37 51 2.37 63 2.37
69 0.261 0.594 0.477- 164 1.72 71 2.37 74 2.38 23 2.38
70 0.249 0.147 0.393- 165 1.70 24 2.38 72 2.38 73 2.39
71 0.429 0.599 0.559- 166 1.62 69 2.37 117 2.37 92 2.44
72 0.416 0.147 0.308- 167 1.70 118 2.38 70 2.38 59 2.39
73 0.252 0.212 0.475- 78 2.37 75 2.38 27 2.38 70 2.39
74 0.253 0.531 0.392- 69 2.38 28 2.38 76 2.39 77 2.39
75 0.419 0.212 0.560- 96 2.37 73 2.38 121 2.38 88 2.39
76 0.420 0.530 0.307- 63 2.36 122 2.38 74 2.39 55 2.39
77 0.253 0.466 0.476- 31 2.37 66 2.37 79 2.37 74 2.39
78 0.253 0.276 0.392- 73 2.37 32 2.37 80 2.37 65 2.37
79 0.419 0.466 0.559- 84 2.37 77 2.37 125 2.37 92 2.41
80 0.419 0.276 0.309- 59 2.37 78 2.37 126 2.37 51 2.37
81 0.253 0.340 0.809- 35 2.37 83 2.37 82 2.37 94 2.37
82 0.253 0.403 0.726- 36 2.37 84 2.37 81 2.37 93 2.37
83 0.419 0.340 0.892- 81 2.37 129 2.37 52 2.37 64 2.37
84 0.419 0.403 0.642- 82 2.37 130 2.37 67 2.37 79 2.37
85 0.256 0.595 0.811- 168 1.66 39 2.37 87 2.37 90 2.40
86 0.249 0.147 0.726- 169 1.70 88 2.38 40 2.38 89 2.39
87 0.422 0.594 0.895- 170 1.70 85 2.37 60 2.37 133 2.38
88 0.416 0.147 0.642- 171 1.70 86 2.38 134 2.38 75 2.39
89 0.252 0.212 0.808- 94 2.37 43 2.38 91 2.39 86 2.39
90 0.255 0.531 0.727- 93 2.37 44 2.39 92 2.39 85 2.40
91 0.419 0.212 0.893- 64 2.37 137 2.38 89 2.39 56 2.39
92 0.421 0.532 0.641- 138 2.38 90 2.39 79 2.41 71 2.44
93 0.253 0.466 0.809- 47 2.37 95 2.37 82 2.37 90 2.37
94 0.253 0.276 0.726- 89 2.37 48 2.37 96 2.37 81 2.37
95 0.419 0.466 0.892- 60 2.36 93 2.37 141 2.37 52 2.37
96 0.419 0.276 0.642- 75 2.37 94 2.37 142 2.37 67 2.37
97 0.586 0.340 0.142- 99 2.37 51 2.37 98 2.37 110 2.37
98 0.586 0.403 0.059- 100 2.37 97 2.37 109 2.37 52 2.37
99 0.753 0.340 0.226- 97 2.37 1 2.37 116 2.37 128 2.37
100 0.753 0.403 0.976- 98 2.37 131 2.37 143 2.37 2 2.37
101 0.589 0.595 0.142- 172 1.70 55 2.38 103 2.38 106 2.39
102 0.583 0.147 0.060- 173 1.70 56 2.38 104 2.38 105 2.39
103 0.757 0.595 0.226- 174 1.69 5 2.37 101 2.38 124 2.39
104 0.750 0.147 0.975- 175 1.70 6 2.38 102 2.38 139 2.39
105 0.585 0.212 0.141- 110 2.37 59 2.38 107 2.38 102 2.39
106 0.586 0.530 0.061- 109 2.36 60 2.38 108 2.39 101 2.39
107 0.752 0.212 0.227- 128 2.37 9 2.38 105 2.38 120 2.39
108 0.752 0.530 0.974- 143 2.36 10 2.38 106 2.39 135 2.39
109 0.586 0.466 0.142- 106 2.36 111 2.37 63 2.37 98 2.37
110 0.586 0.276 0.059- 105 2.37 112 2.37 97 2.37 64 2.37
111 0.753 0.466 0.226- 124 2.35 109 2.37 13 2.37 116 2.37
112 0.753 0.276 0.976- 139 2.37 110 2.37 131 2.37 14 2.37
113 0.586 0.340 0.476- 115 2.37 114 2.37 126 2.37 67 2.37
114 0.586 0.403 0.392- 116 2.37 68 2.37 113 2.37 125 2.37
115 0.753 0.340 0.559- 113 2.37 132 2.37 144 2.37 17 2.37
116 0.753 0.403 0.309- 114 2.37 18 2.37 99 2.37 111 2.37
117 0.591 0.593 0.472- 176 1.71 122 2.36 71 2.37 119 2.39
118 0.583 0.147 0.393- 177 1.70 72 2.38 120 2.38 121 2.39
119 0.757 0.594 0.558- 178 1.70 21 2.38 140 2.39 117 2.39
120 0.749 0.147 0.308- 179 1.70 22 2.38 118 2.38 107 2.39
121 0.585 0.212 0.475- 126 2.37 123 2.38 75 2.38 118 2.39
122 0.588 0.529 0.391- 117 2.36 125 2.36 124 2.37 76 2.38
123 0.752 0.212 0.560- 144 2.37 121 2.38 25 2.38 136 2.39
124 0.755 0.530 0.307- 111 2.35 122 2.37 26 2.39 103 2.39
125 0.586 0.466 0.476- 122 2.36 127 2.37 114 2.37 79 2.37
126 0.586 0.276 0.392- 121 2.37 128 2.37 80 2.37 113 2.37
127 0.753 0.466 0.559- 140 2.36 125 2.37 132 2.37 29 2.37
128 0.753 0.276 0.309- 107 2.37 126 2.37 30 2.37 99 2.37
129 0.586 0.340 0.809- 131 2.37 83 2.37 130 2.37 142 2.37
130 0.586 0.403 0.726- 132 2.37 84 2.37 129 2.37 141 2.37
131 0.753 0.340 0.892- 129 2.37 33 2.37 112 2.37 100 2.37
132 0.753 0.403 0.642- 130 2.37 34 2.37 115 2.37 127 2.37
133 0.587 0.594 0.809- 180 1.70 87 2.38 135 2.38 138 2.39
134 0.583 0.147 0.726- 181 1.70 136 2.38 88 2.38 137 2.39
135 0.755 0.595 0.892- 182 1.70 133 2.38 37 2.38 108 2.39
136 0.749 0.147 0.642- 183 1.70 134 2.38 38 2.38 123 2.39
137 0.586 0.212 0.808- 142 2.37 91 2.38 139 2.39 134 2.39
138 0.587 0.530 0.727- 141 2.36 92 2.38 133 2.39 140 2.39
139 0.752 0.212 0.893- 112 2.37 41 2.38 137 2.39 104 2.39
140 0.754 0.530 0.642- 127 2.36 42 2.38 119 2.39 138 2.39
141 0.586 0.466 0.809- 138 2.36 143 2.37 95 2.37 130 2.37
142 0.586 0.276 0.726- 137 2.37 144 2.37 96 2.37 129 2.37
143 0.753 0.466 0.892- 108 2.36 141 2.37 45 2.37 100 2.37
144 0.753 0.276 0.642- 123 2.37 142 2.37 46 2.37 115 2.37
145 0.725 0.772 0.566- 186 1.63 189 1.65 266 1.84 268 1.90
146 0.611 0.776 0.391- 188 1.64 184 1.67 266 1.86 267 1.91
147 0.467 0.743 0.545- 185 1.61 268 1.84 267 1.86
148 0.927 0.637 0.074- 190 1.00 5 1.70
149 0.909 0.105 0.125- 191 1.00 6 1.70
150 0.093 0.641 0.279- 192 0.99 7 1.66
151 0.076 0.105 0.909- 193 1.00 8 1.70
152 0.934 0.638 0.410- 194 1.00 21 1.69
153 0.909 0.105 0.459- 195 1.00 22 1.70
154 0.099 0.637 0.625- 196 1.00 23 1.70
155 0.076 0.105 0.242- 197 1.00 24 1.70
156 0.931 0.638 0.742- 198 1.00 37 1.70
157 0.909 0.105 0.792- 199 1.00 38 1.70
158 0.094 0.638 0.960- 200 1.00 39 1.70
159 0.076 0.105 0.576- 201 1.00 40 1.70
160 0.262 0.638 0.074- 202 1.00 53 1.70
161 0.243 0.105 0.126- 203 1.00 54 1.70
162 0.423 0.638 0.291- 204 1.00 55 1.70
163 0.409 0.105 0.909- 205 1.00 56 1.70
164 0.266 0.639 0.414- 206 0.97 69 1.72
165 0.243 0.105 0.459- 207 1.00 70 1.70
166 0.433 0.646 0.603- 71 1.62
167 0.409 0.105 0.242- 209 1.00 72 1.70
168 0.264 0.640 0.754- 210 0.99 85 1.66
169 0.243 0.105 0.792- 211 1.00 86 1.70
170 0.430 0.637 0.961- 212 1.01 87 1.70
171 0.409 0.105 0.576- 213 1.00 88 1.70
172 0.596 0.638 0.076- 214 1.01 101 1.70
173 0.576 0.105 0.126- 215 1.00 102 1.70
174 0.767 0.638 0.291- 216 1.00 103 1.69
175 0.743 0.105 0.909- 217 1.00 104 1.70
176 0.597 0.637 0.406- 218 1.00 117 1.71
177 0.576 0.105 0.459- 219 1.00 118 1.70
178 0.760 0.636 0.626- 220 1.00 119 1.70
179 0.743 0.105 0.242- 221 1.00 120 1.70
180 0.591 0.637 0.744- 222 1.00 133 1.70
181 0.576 0.105 0.792- 223 1.00 134 1.70
182 0.761 0.638 0.958- 224 1.00 135 1.70
183 0.743 0.105 0.576- 225 1.00 136 1.70
184 0.591 0.829 0.371- 279 1.45 146 1.67
185 0.409 0.774 0.613- 271 1.43 147 1.61
186 0.706 0.822 0.599- 281 1.43 145 1.63
187 0.287 0.705 0.525- 208 0.98 277 1.52
188 0.641 0.747 0.309- 275 1.44 146 1.64
189 0.848 0.758 0.608- 269 1.44 145 1.65
190 0.862 0.640 0.034- 148 1.00
191 0.975 0.102 0.165- 149 1.00
192 0.045 0.642 0.329- 150 0.99
193 0.141 0.102 0.869- 151 1.00
194 0.872 0.639 0.368- 152 1.00
195 0.975 0.102 0.499- 153 1.00
196 0.036 0.639 0.667- 154 1.00
197 0.141 0.102 0.203- 155 1.00
198 0.865 0.639 0.702- 156 1.00
199 0.975 0.102 0.832- 157 1.00
200 0.029 0.640 1.000- 158 1.00
201 0.141 0.102 0.536- 159 1.00
202 0.197 0.640 0.035- 160 1.00
203 0.308 0.102 0.165- 161 1.00
204 0.355 0.641 0.328- 162 1.00
205 0.475 0.102 0.869- 163 1.00
206 0.264 0.667 0.443- 164 0.97
207 0.308 0.102 0.499- 165 1.00
208 0.302 0.681 0.562- 187 0.98
209 0.475 0.102 0.203- 167 1.00
210 0.213 0.641 0.705- 168 0.99
211 0.308 0.102 0.832- 169 1.00
212 0.364 0.640 0.000- 170 1.01
213 0.475 0.103 0.536- 171 1.00
214 0.531 0.640 0.036- 172 1.01
215 0.641 0.102 0.165- 173 1.00
216 0.702 0.641 0.330- 174 1.00
217 0.808 0.102 0.869- 175 1.00
218 0.530 0.639 0.368- 176 1.00
219 0.641 0.102 0.499- 177 1.00
220 0.693 0.637 0.665- 178 1.00
221 0.808 0.102 0.203- 179 1.00
222 0.520 0.643 0.710- 180 1.00
223 0.641 0.102 0.832- 181 1.00
224 0.696 0.640 0.998- 182 1.00
225 0.808 0.102 0.536- 183 1.00
226 0.795 0.764 0.730- 269 1.10
227 0.926 0.735 0.711- 269 1.10
228 0.967 0.808 0.772- 270 1.10
229 0.890 0.835 0.692- 270 1.10
230 0.021 0.806 0.670- 270 1.10
231 0.307 0.824 0.569- 271 1.11
232 0.233 0.779 0.614- 271 1.09
233 0.226 0.842 0.708- 272 1.10
234 0.381 0.843 0.709- 272 1.10
235 0.304 0.797 0.751- 272 1.11
236 0.293 0.785 0.455- 273 1.09
237 0.399 0.826 0.443- 273 1.10
238 0.264 0.822 0.325- 274 1.10
239 0.305 0.767 0.306- 274 1.10
240 0.407 0.811 0.294- 274 1.10
241 0.525 0.722 0.225- 275 1.10
242 0.535 0.781 0.227- 275 1.11
243 0.634 0.749 0.104- 276 1.10
244 0.728 0.719 0.169- 276 1.10
245 0.734 0.777 0.169- 276 1.10
246 0.114 0.697 0.558- 277 1.09
247 0.167 0.750 0.578- 277 1.08
248 0.022 0.750 0.473- 278 1.12
249 0.109 0.715 0.410- 278 1.09
250 0.155 0.770 0.434- 278 1.10
251 0.764 0.849 0.367- 279 1.11
252 0.696 0.842 0.269- 279 1.11
253 0.721 0.921 0.302- 280 1.10
254 0.641 0.914 0.395- 280 1.10
255 0.571 0.907 0.298- 280 1.10
256 0.591 0.854 0.519- 281 1.11
257 0.545 0.849 0.623- 281 1.11
258 0.706 0.899 0.667- 282 1.10
259 0.612 0.924 0.594- 282 1.10
260 0.751 0.904 0.563- 282 1.11
261 0.773 0.734 0.443- 266 1.10
262 0.809 0.790 0.433- 266 1.10
263 0.444 0.729 0.402- 267 1.10
264 0.643 0.701 0.580- 268 1.09
265 0.590 0.734 0.662- 268 1.10
266 0.742 0.767 0.454- 262 1.10 261 1.10 145 1.84 146 1.86
267 0.466 0.759 0.436- 263 1.10 273 1.55 147 1.86 146 1.91
268 0.606 0.733 0.596- 264 1.09 265 1.10 147 1.84 145 1.90
269 0.875 0.764 0.693- 227 1.10 226 1.10 189 1.44 270 1.52
270 0.942 0.806 0.708- 229 1.10 230 1.10 228 1.10 269 1.52
271 0.308 0.801 0.620- 232 1.09 231 1.11 185 1.43 272 1.50
272 0.305 0.822 0.702- 233 1.10 234 1.10 235 1.11 271 1.50
273 0.370 0.794 0.420- 236 1.09 237 1.10 274 1.53 267 1.55
274 0.335 0.798 0.331- 240 1.10 239 1.10 238 1.10 273 1.53
275 0.586 0.750 0.231- 241 1.10 242 1.11 188 1.44 276 1.52
276 0.676 0.749 0.164- 243 1.10 244 1.10 245 1.10 275 1.52
277 0.166 0.724 0.534- 247 1.08 246 1.09 187 1.52 278 1.52
278 0.112 0.741 0.456- 249 1.09 250 1.10 248 1.12 277 1.52
279 0.683 0.854 0.333- 252 1.11 251 1.11 184 1.45 280 1.51
280 0.652 0.902 0.332- 253 1.10 254 1.10 255 1.10 279 1.51
281 0.621 0.855 0.583- 257 1.11 256 1.11 186 1.43 282 1.51
282 0.676 0.898 0.603- 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)
0.919246820 0.339501360 0.142330060
0.919246820 0.402960820 0.058996730
0.085913490 0.339501360 0.225663390
0.085913490 0.402960820 0.975663390
0.921338850 0.594229480 0.139351870
0.916170640 0.147418650 0.059615900
0.087664220 0.595679440 0.223179380
0.082874280 0.147374150 0.974968730
0.918547500 0.212346290 0.141473780
0.918395240 0.529460980 0.058933940
0.085251920 0.212337270 0.226518810
0.085367790 0.529661260 0.975138050
0.919246820 0.466420280 0.142330060
0.919246820 0.276041900 0.058996730
0.085913490 0.466420280 0.225663390
0.085913490 0.276041900 0.975663390
0.919246820 0.339501360 0.475663390
0.919246820 0.402960820 0.392330060
0.085913490 0.339501360 0.558996730
0.085913490 0.402960820 0.308996730
0.925699650 0.594642800 0.475265570
0.916014890 0.147375200 0.392979660
0.091816810 0.593882510 0.560133840
0.082698740 0.147373420 0.308319600
0.918665420 0.212354450 0.474775800
0.921314180 0.529999550 0.392748320
0.085300050 0.212366180 0.559830180
0.087374060 0.530930940 0.307069640
0.919246820 0.466420280 0.475663390
0.919246820 0.276041900 0.392330060
0.085913490 0.466420280 0.558996730
0.085913490 0.276041900 0.308996730
0.919246820 0.339501360 0.808996730
0.919246820 0.402960820 0.725663390
0.085913490 0.339501360 0.892330060
0.085913490 0.402960820 0.642330060
0.922690020 0.594782720 0.808499040
0.916014310 0.147373780 0.726297330
0.088257130 0.594515140 0.894263030
0.082675050 0.147441440 0.641651880
0.918978690 0.212333400 0.808106420
0.920244190 0.529971300 0.726471390
0.085689920 0.212334230 0.893184220
0.087997590 0.529733960 0.642730410
0.919246820 0.466420280 0.808996730
0.919246820 0.276041900 0.725663390
0.085913490 0.466420280 0.892330060
0.085913490 0.276041900 0.642330060
0.252580150 0.339501360 0.142330060
0.252580150 0.402960820 0.058996730
0.419246820 0.339501360 0.225663390
0.419246820 0.402960820 0.975663390
0.254608630 0.594580710 0.139771000
0.249494940 0.147400590 0.059615490
0.420203720 0.594994890 0.225158330
0.416203970 0.147369470 0.974974270
0.251878400 0.212337770 0.141453670
0.252620850 0.529616090 0.059343340
0.418557790 0.212345600 0.226514610
0.419988360 0.529455260 0.975907070
0.252580150 0.466420280 0.142330060
0.252580150 0.276041900 0.058996730
0.419246820 0.466420280 0.225663390
0.419246820 0.276041900 0.975663390
0.252580150 0.339501360 0.475663390
0.252580150 0.402960820 0.392330060
0.419246820 0.339501360 0.558996730
0.419246820 0.402960820 0.308996730
0.260823020 0.593873360 0.477414370
0.249329950 0.147392630 0.392957930
0.428817290 0.598699470 0.559069700
0.416034840 0.147388000 0.308315670
0.251971530 0.212363480 0.474789710
0.253489050 0.530734870 0.392454450
0.418669160 0.212387100 0.559786160
0.420262340 0.530169330 0.307373360
0.252580150 0.466420280 0.475663390
0.252580150 0.276041900 0.392330060
0.419246820 0.466420280 0.558996730
0.419246820 0.276041900 0.308996730
0.252580150 0.339501360 0.808996730
0.252580150 0.402960820 0.725663390
0.419246820 0.339501360 0.892330060
0.419246820 0.402960820 0.642330060
0.255551050 0.595219310 0.811358790
0.249351250 0.147380800 0.726297310
0.421846260 0.594157590 0.895262300
0.416014090 0.147484070 0.641641420
0.252300270 0.212332560 0.808118450
0.255160200 0.530744500 0.727394630
0.419016860 0.212329630 0.893189510
0.421488790 0.532093530 0.641211290
0.252580150 0.466420280 0.808996730
0.252580150 0.276041900 0.725663390
0.419246820 0.466420280 0.892330060
0.419246820 0.276041900 0.642330060
0.585913490 0.339501360 0.142330060
0.585913490 0.402960820 0.058996730
0.752580150 0.339501360 0.225663390
0.752580150 0.402960820 0.975663390
0.588710150 0.595231080 0.142273130
0.582826650 0.147425720 0.059616490
0.756875830 0.594804480 0.225502660
0.749540490 0.147394970 0.974970520
0.585213060 0.212352390 0.141491280
0.586477380 0.530118670 0.060505690
0.751926210 0.212349590 0.226535700
0.752191650 0.530042460 0.974334230
0.585913490 0.466420280 0.142330060
0.585913490 0.276041900 0.058996730
0.752580150 0.466420280 0.225663390
0.752580150 0.276041900 0.975663390
0.585913490 0.339501360 0.475663390
0.585913490 0.402960820 0.392330060
0.752580150 0.339501360 0.558996730
0.752580150 0.402960820 0.308996730
0.591474770 0.593199200 0.471812100
0.582667670 0.147393190 0.392968210
0.757137530 0.593737180 0.557996380
0.749377050 0.147392440 0.308329200
0.585354600 0.212358560 0.474753510
0.588480040 0.529089260 0.390674280
0.751993270 0.212379650 0.559811590
0.754959920 0.529889450 0.307199770
0.585913490 0.466420280 0.475663390
0.585913490 0.276041900 0.392330060
0.752580150 0.466420280 0.558996730
0.752580150 0.276041900 0.308996730
0.585913490 0.339501360 0.808996730
0.585913490 0.402960820 0.725663390
0.752580150 0.339501360 0.892330060
0.752580150 0.402960820 0.642330060
0.586775480 0.594247110 0.809454240
0.582693700 0.147380500 0.726287540
0.754876080 0.595000560 0.892256890
0.749350940 0.147465020 0.641632100
0.585619570 0.212329480 0.808100540
0.586792220 0.529836650 0.726749540
0.752344830 0.212342770 0.893160930
0.753697640 0.529696550 0.641607470
0.585913490 0.466420280 0.808996730
0.585913490 0.276041900 0.725663390
0.752580150 0.466420280 0.892330060
0.752580150 0.276041900 0.642330060
0.725030860 0.772178500 0.565799050
0.611376440 0.775783640 0.390977490
0.466694760 0.742614000 0.545273360
0.926882740 0.637378850 0.074088120
0.909458610 0.104614920 0.125491400
0.092887730 0.641079730 0.279209630
0.076042660 0.104555090 0.909174330
0.934257450 0.637577320 0.409988420
0.909433150 0.104570590 0.458866590
0.099498850 0.637208730 0.625385530
0.076138170 0.104572170 0.242472250
0.930521730 0.637532540 0.742043890
0.909345470 0.104525080 0.792041760
0.093996980 0.637574330 0.959609870
0.076053970 0.104633330 0.575791040
0.262464620 0.637544660 0.074135340
0.242786720 0.104606830 0.125500740
0.423264220 0.637999000 0.290926760
0.409409790 0.104547630 0.909181690
0.266021860 0.639058950 0.414463260
0.242763270 0.104605620 0.458880700
0.433057090 0.646268130 0.603373080
0.409488860 0.104587060 0.242459790
0.264052700 0.640053870 0.753836810
0.242731240 0.104519450 0.792024550
0.430293970 0.637226370 0.960594450
0.409398660 0.104688720 0.575737020
0.595808100 0.637893980 0.076032480
0.576157540 0.104634440 0.125519820
0.767387340 0.637707870 0.290748400
0.742700080 0.104571870 0.909179870
0.597366650 0.636825040 0.406064570
0.576108200 0.104591940 0.458878140
0.760207990 0.635885990 0.626289050
0.742851470 0.104595350 0.242442670
0.590585650 0.637282670 0.743741050
0.576040130 0.104512160 0.791994340
0.761099910 0.638046090 0.957740100
0.742708200 0.104665800 0.575735910
0.591458420 0.828783450 0.370545790
0.408895760 0.773844400 0.613114990
0.705823540 0.821974800 0.598820170
0.287181360 0.704843730 0.524803790
0.641080360 0.747230170 0.308718180
0.848144560 0.757903830 0.607974570
0.861775980 0.639658290 0.034052900
0.974793600 0.102378100 0.165305440
0.044879490 0.641820280 0.329093040
0.141341970 0.102284600 0.869359190
0.871687540 0.639297580 0.367987740
0.974727760 0.102405870 0.498756110
0.036142360 0.639249120 0.666862140
0.141442800 0.102392820 0.202606010
0.865078570 0.639381070 0.702264540
0.974650670 0.102305970 0.831870930
0.028626010 0.639725570 0.999602330
0.141383920 0.102455250 0.535951760
0.196639730 0.640001380 0.034598680
0.308114810 0.102370390 0.165320150
0.354627150 0.640562040 0.327797500
0.474698770 0.102286230 0.869354960
0.264400580 0.666764210 0.443270160
0.308066210 0.102470260 0.498774320
0.302498480 0.680598360 0.562426830
0.474787700 0.102436130 0.202579590
0.213352590 0.641053600 0.705407810
0.308021220 0.102315060 0.831869320
0.364241170 0.639705200 0.000053480
0.474745140 0.102530050 0.535895690
0.530526150 0.639642810 0.035762710
0.641487050 0.102430550 0.165352960
0.701553550 0.641061300 0.329786040
0.807995030 0.102304750 0.869355940
0.530395770 0.638730210 0.367683870
0.641401740 0.102484990 0.498793140
0.693316910 0.636904430 0.665028210
0.808154380 0.102468450 0.202555230
0.520228810 0.643055670 0.710483060
0.641323960 0.102298900 0.831841790
0.696200370 0.640040250 0.997936300
0.808069410 0.102487590 0.535915140
0.795421570 0.763860920 0.730281860
0.925737320 0.734892810 0.711084250
0.967278430 0.807769500 0.772228950
0.889980930 0.834594570 0.691795180
0.020757260 0.806076720 0.669975240
0.306760540 0.824314160 0.568532560
0.233107270 0.779379530 0.614145170
0.225776520 0.841866770 0.708412940
0.381110250 0.843349710 0.708741020
0.304446990 0.797037040 0.751341430
0.293452840 0.784977500 0.455135540
0.399047800 0.825778550 0.443347720
0.264207690 0.822444080 0.325382970
0.304939130 0.767072430 0.305627510
0.406841590 0.810589640 0.293988510
0.524919700 0.722480680 0.224971070
0.534914820 0.780912270 0.226744130
0.634218670 0.748912170 0.104173820
0.728489560 0.718678330 0.169220760
0.734153610 0.777248460 0.168548280
0.113728430 0.696790880 0.558058720
0.166764200 0.750116330 0.577923100
0.022039690 0.750037980 0.473246490
0.108592670 0.714819080 0.409962710
0.155357410 0.770453050 0.433661810
0.763745050 0.848621250 0.367443730
0.696392060 0.842295930 0.269236310
0.720532840 0.921412600 0.302106540
0.641035810 0.913881540 0.395169760
0.571233850 0.907468820 0.297649510
0.591325500 0.853690130 0.518583230
0.544908320 0.848937230 0.622623940
0.705923430 0.898773540 0.666916340
0.611529660 0.924439470 0.593558480
0.750961890 0.903755880 0.562876780
0.773173230 0.733797530 0.443238660
0.809396040 0.789865250 0.432567140
0.444302420 0.728540310 0.401952010
0.643307990 0.701174040 0.579509220
0.590155840 0.733792220 0.662233600
0.742169500 0.767350170 0.454450430
0.465562670 0.758827660 0.435709700
0.605559810 0.732819710 0.595969260
0.874772300 0.763732900 0.693049340
0.942136560 0.805722770 0.707551010
0.308287600 0.800844810 0.620039480
0.304733420 0.822069920 0.702284960
0.370449080 0.793717530 0.420192560
0.334853760 0.798498680 0.331095020
0.585526950 0.750231850 0.230745900
0.676298260 0.748688970 0.164202950
0.166430460 0.723599910 0.534166680
0.111747800 0.740542030 0.456003060
0.682850280 0.853868860 0.332627500
0.651936880 0.902163950 0.331964460
0.620643130 0.854707880 0.582943980
0.675660350 0.898445980 0.603067700
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
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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)
0.91924682 0.33950136 0.14233006
0.91924682 0.40296082 0.05899673
0.08591349 0.33950136 0.22566339
0.08591349 0.40296082 0.97566339
0.92133885 0.59422948 0.13935187
0.91617064 0.14741865 0.05961590
0.08766422 0.59567944 0.22317938
0.08287428 0.14737415 0.97496873
0.91854750 0.21234629 0.14147378
0.91839524 0.52946098 0.05893394
0.08525192 0.21233727 0.22651881
0.08536779 0.52966126 0.97513805
0.91924682 0.46642028 0.14233006
0.91924682 0.27604190 0.05899673
0.08591349 0.46642028 0.22566339
0.08591349 0.27604190 0.97566339
0.91924682 0.33950136 0.47566339
0.91924682 0.40296082 0.39233006
0.08591349 0.33950136 0.55899673
0.08591349 0.40296082 0.30899673
0.92569965 0.59464280 0.47526557
0.91601489 0.14737520 0.39297966
0.09181681 0.59388251 0.56013384
0.08269874 0.14737342 0.30831960
0.91866542 0.21235445 0.47477580
0.92131418 0.52999955 0.39274832
0.08530005 0.21236618 0.55983018
0.08737406 0.53093094 0.30706964
0.91924682 0.46642028 0.47566339
0.91924682 0.27604190 0.39233006
0.08591349 0.46642028 0.55899673
0.08591349 0.27604190 0.30899673
0.91924682 0.33950136 0.80899673
0.91924682 0.40296082 0.72566339
0.08591349 0.33950136 0.89233006
0.08591349 0.40296082 0.64233006
0.92269002 0.59478272 0.80849904
0.91601431 0.14737378 0.72629733
0.08825713 0.59451514 0.89426303
0.08267505 0.14744144 0.64165188
0.91897869 0.21233340 0.80810642
0.92024419 0.52997130 0.72647139
0.08568992 0.21233423 0.89318422
0.08799759 0.52973396 0.64273041
0.91924682 0.46642028 0.80899673
0.91924682 0.27604190 0.72566339
0.08591349 0.46642028 0.89233006
0.08591349 0.27604190 0.64233006
0.25258015 0.33950136 0.14233006
0.25258015 0.40296082 0.05899673
0.41924682 0.33950136 0.22566339
0.41924682 0.40296082 0.97566339
0.25460863 0.59458071 0.13977100
0.24949494 0.14740059 0.05961549
0.42020372 0.59499489 0.22515833
0.41620397 0.14736947 0.97497427
0.25187840 0.21233777 0.14145367
0.25262085 0.52961609 0.05934334
0.41855779 0.21234560 0.22651461
0.41998836 0.52945526 0.97590707
0.25258015 0.46642028 0.14233006
0.25258015 0.27604190 0.05899673
0.41924682 0.46642028 0.22566339
0.41924682 0.27604190 0.97566339
0.25258015 0.33950136 0.47566339
0.25258015 0.40296082 0.39233006
0.41924682 0.33950136 0.55899673
0.41924682 0.40296082 0.30899673
0.26082302 0.59387336 0.47741437
0.24932995 0.14739263 0.39295793
0.42881729 0.59869947 0.55906970
0.41603484 0.14738800 0.30831567
0.25197153 0.21236348 0.47478971
0.25348905 0.53073487 0.39245445
0.41866916 0.21238710 0.55978616
0.42026234 0.53016933 0.30737336
0.25258015 0.46642028 0.47566339
0.25258015 0.27604190 0.39233006
0.41924682 0.46642028 0.55899673
0.41924682 0.27604190 0.30899673
0.25258015 0.33950136 0.80899673
0.25258015 0.40296082 0.72566339
0.41924682 0.33950136 0.89233006
0.41924682 0.40296082 0.64233006
0.25555105 0.59521931 0.81135879
0.24935125 0.14738080 0.72629731
0.42184626 0.59415759 0.89526230
0.41601409 0.14748407 0.64164142
0.25230027 0.21233256 0.80811845
0.25516020 0.53074450 0.72739463
0.41901686 0.21232963 0.89318951
0.42148879 0.53209353 0.64121129
0.25258015 0.46642028 0.80899673
0.25258015 0.27604190 0.72566339
0.41924682 0.46642028 0.89233006
0.41924682 0.27604190 0.64233006
0.58591349 0.33950136 0.14233006
0.58591349 0.40296082 0.05899673
0.75258015 0.33950136 0.22566339
0.75258015 0.40296082 0.97566339
0.58871015 0.59523108 0.14227313
0.58282665 0.14742572 0.05961649
0.75687583 0.59480448 0.22550266
0.74954049 0.14739497 0.97497052
0.58521306 0.21235239 0.14149128
0.58647738 0.53011867 0.06050569
0.75192621 0.21234959 0.22653570
0.75219165 0.53004246 0.97433423
0.58591349 0.46642028 0.14233006
0.58591349 0.27604190 0.05899673
0.75258015 0.46642028 0.22566339
0.75258015 0.27604190 0.97566339
0.58591349 0.33950136 0.47566339
0.58591349 0.40296082 0.39233006
0.75258015 0.33950136 0.55899673
0.75258015 0.40296082 0.30899673
0.59147477 0.59319920 0.47181210
0.58266767 0.14739319 0.39296821
0.75713753 0.59373718 0.55799638
0.74937705 0.14739244 0.30832920
0.58535460 0.21235856 0.47475351
0.58848004 0.52908926 0.39067428
0.75199327 0.21237965 0.55981159
0.75495992 0.52988945 0.30719977
0.58591349 0.46642028 0.47566339
0.58591349 0.27604190 0.39233006
0.75258015 0.46642028 0.55899673
0.75258015 0.27604190 0.30899673
0.58591349 0.33950136 0.80899673
0.58591349 0.40296082 0.72566339
0.75258015 0.33950136 0.89233006
0.75258015 0.40296082 0.64233006
0.58677548 0.59424711 0.80945424
0.58269370 0.14738050 0.72628754
0.75487608 0.59500056 0.89225689
0.74935094 0.14746502 0.64163210
0.58561957 0.21232948 0.80810054
0.58679222 0.52983665 0.72674954
0.75234483 0.21234277 0.89316093
0.75369764 0.52969655 0.64160747
0.58591349 0.46642028 0.80899673
0.58591349 0.27604190 0.72566339
0.75258015 0.46642028 0.89233006
0.75258015 0.27604190 0.64233006
0.72503086 0.77217850 0.56579905
0.61137644 0.77578364 0.39097749
0.46669476 0.74261400 0.54527336
0.92688274 0.63737885 0.07408812
0.90945861 0.10461492 0.12549140
0.09288773 0.64107973 0.27920963
0.07604266 0.10455509 0.90917433
0.93425745 0.63757732 0.40998842
0.90943315 0.10457059 0.45886659
0.09949885 0.63720873 0.62538553
0.07613817 0.10457217 0.24247225
0.93052173 0.63753254 0.74204389
0.90934547 0.10452508 0.79204176
0.09399698 0.63757433 0.95960987
0.07605397 0.10463333 0.57579104
0.26246462 0.63754466 0.07413534
0.24278672 0.10460683 0.12550074
0.42326422 0.63799900 0.29092676
0.40940979 0.10454763 0.90918169
0.26602186 0.63905895 0.41446326
0.24276327 0.10460562 0.45888070
0.43305709 0.64626813 0.60337308
0.40948886 0.10458706 0.24245979
0.26405270 0.64005387 0.75383681
0.24273124 0.10451945 0.79202455
0.43029397 0.63722637 0.96059445
0.40939866 0.10468872 0.57573702
0.59580810 0.63789398 0.07603248
0.57615754 0.10463444 0.12551982
0.76738734 0.63770787 0.29074840
0.74270008 0.10457187 0.90917987
0.59736665 0.63682504 0.40606457
0.57610820 0.10459194 0.45887814
0.76020799 0.63588599 0.62628905
0.74285147 0.10459535 0.24244267
0.59058565 0.63728267 0.74374105
0.57604013 0.10451216 0.79199434
0.76109991 0.63804609 0.95774010
0.74270820 0.10466580 0.57573591
0.59145842 0.82878345 0.37054579
0.40889576 0.77384440 0.61311499
0.70582354 0.82197480 0.59882017
0.28718136 0.70484373 0.52480379
0.64108036 0.74723017 0.30871818
0.84814456 0.75790383 0.60797457
0.86177598 0.63965829 0.03405290
0.97479360 0.10237810 0.16530544
0.04487949 0.64182028 0.32909304
0.14134197 0.10228460 0.86935919
0.87168754 0.63929758 0.36798774
0.97472776 0.10240587 0.49875611
0.03614236 0.63924912 0.66686214
0.14144280 0.10239282 0.20260601
0.86507857 0.63938107 0.70226454
0.97465067 0.10230597 0.83187093
0.02862601 0.63972557 0.99960233
0.14138392 0.10245525 0.53595176
0.19663973 0.64000138 0.03459868
0.30811481 0.10237039 0.16532015
0.35462715 0.64056204 0.32779750
0.47469877 0.10228623 0.86935496
0.26440058 0.66676421 0.44327016
0.30806621 0.10247026 0.49877432
0.30249848 0.68059836 0.56242683
0.47478770 0.10243613 0.20257959
0.21335259 0.64105360 0.70540781
0.30802122 0.10231506 0.83186932
0.36424117 0.63970520 0.00005348
0.47474514 0.10253005 0.53589569
0.53052615 0.63964281 0.03576271
0.64148705 0.10243055 0.16535296
0.70155355 0.64106130 0.32978604
0.80799503 0.10230475 0.86935594
0.53039577 0.63873021 0.36768387
0.64140174 0.10248499 0.49879314
0.69331691 0.63690443 0.66502821
0.80815438 0.10246845 0.20255523
0.52022881 0.64305567 0.71048306
0.64132396 0.10229890 0.83184179
0.69620037 0.64004025 0.99793630
0.80806941 0.10248759 0.53591514
0.79542157 0.76386092 0.73028186
0.92573732 0.73489281 0.71108425
0.96727843 0.80776950 0.77222895
0.88998093 0.83459457 0.69179518
0.02075726 0.80607672 0.66997524
0.30676054 0.82431416 0.56853256
0.23310727 0.77937953 0.61414517
0.22577652 0.84186677 0.70841294
0.38111025 0.84334971 0.70874102
0.30444699 0.79703704 0.75134143
0.29345284 0.78497750 0.45513554
0.39904780 0.82577855 0.44334772
0.26420769 0.82244408 0.32538297
0.30493913 0.76707243 0.30562751
0.40684159 0.81058964 0.29398851
0.52491970 0.72248068 0.22497107
0.53491482 0.78091227 0.22674413
0.63421867 0.74891217 0.10417382
0.72848956 0.71867833 0.16922076
0.73415361 0.77724846 0.16854828
0.11372843 0.69679088 0.55805872
0.16676420 0.75011633 0.57792310
0.02203969 0.75003798 0.47324649
0.10859267 0.71481908 0.40996271
0.15535741 0.77045305 0.43366181
0.76374505 0.84862125 0.36744373
0.69639206 0.84229593 0.26923631
0.72053284 0.92141260 0.30210654
0.64103581 0.91388154 0.39516976
0.57123385 0.90746882 0.29764951
0.59132550 0.85369013 0.51858323
0.54490832 0.84893723 0.62262394
0.70592343 0.89877354 0.66691634
0.61152966 0.92443947 0.59355848
0.75096189 0.90375588 0.56287678
0.77317323 0.73379753 0.44323866
0.80939604 0.78986525 0.43256714
0.44430242 0.72854031 0.40195201
0.64330799 0.70117404 0.57950922
0.59015584 0.73379222 0.66223360
0.74216950 0.76735017 0.45445043
0.46556267 0.75882766 0.43570970
0.60555981 0.73281971 0.59596926
0.87477230 0.76373290 0.69304934
0.94213656 0.80572277 0.70755101
0.30828760 0.80084481 0.62003948
0.30473342 0.82206992 0.70228496
0.37044908 0.79371753 0.42019256
0.33485376 0.79849868 0.33109502
0.58552695 0.75023185 0.23074590
0.67629826 0.74868897 0.16420295
0.16643046 0.72359991 0.53416668
0.11174780 0.74054203 0.45600306
0.68285028 0.85386886 0.33262750
0.65193688 0.90216395 0.33196446
0.62064313 0.85470788 0.58294398
0.67566035 0.89844598 0.60306770
position of ions in cartesian coordinates (Angst):
10.66398932 10.34383238 2.33506839
10.66398932 12.27729743 0.96790094
0.99666436 10.34383238 3.70223583
0.99666436 12.27729743 16.00674333
10.68825852 18.10481741 2.28620817
10.62830320 4.49151015 0.97805905
1.01697421 18.14899439 3.66148314
0.96140712 4.49015434 15.99534673
10.65587665 6.46970731 2.32102025
10.65411032 16.13146889 0.96687081
0.98898962 6.46943249 3.71626986
0.99033380 16.13757096 15.99812460
10.66398932 14.21076249 2.33506839
10.66398932 8.41036732 0.96790094
0.99666436 14.21076249 3.70223583
0.99666436 8.41036732 16.00674333
10.66398932 10.34383238 7.80373833
10.66398932 12.27729743 6.43657089
0.99666436 10.34383238 9.17090594
0.99666436 12.27729743 5.06940344
10.73884724 18.11741033 7.79721169
10.62649638 4.49018633 6.44722823
1.06514753 18.09424603 9.18956138
0.95937072 4.49013210 5.05829444
10.65724462 6.46995592 7.78917652
10.68797233 16.14787789 6.44343287
0.98954797 6.47031331 9.18457953
1.01360812 16.17625522 5.03778758
10.66398932 14.21076249 7.80373833
10.66398932 8.41036732 6.43657089
0.99666436 14.21076249 9.17090594
0.99666436 8.41036732 5.06940344
10.66398932 10.34383238 13.27240844
10.66398932 12.27729743 11.90524083
0.99666436 10.34383238 14.63957589
0.99666436 12.27729743 10.53807339
10.70393316 18.12167337 13.26424334
10.62648965 4.49014306 11.91564126
1.02385243 18.11352082 14.67128821
0.95909589 4.49220451 10.52694716
10.66087880 6.46931458 13.25780201
10.67555960 16.14701718 11.91849689
0.99407077 6.46933987 14.65358925
1.02084156 16.13978597 10.54464153
10.66398932 14.21076249 13.27240844
10.66398932 8.41036732 11.90524083
0.99666436 14.21076249 14.63957589
0.99666436 8.41036732 10.53807339
2.93012928 10.34383238 2.33506839
2.93012928 12.27729743 0.96790094
4.86359432 10.34383238 3.70223583
4.86359432 12.27729743 16.00674333
2.95366125 18.11551859 2.29308442
2.89433841 4.49095990 0.97805233
4.87469511 18.12813771 3.69394981
4.82829485 4.49001175 15.99543762
2.92198842 6.46944772 2.32069032
2.93060143 16.13619474 0.97358743
4.85560102 6.46968628 3.71620096
4.87219677 16.13129461 16.01074115
2.93012928 14.21076249 2.33506839
2.93012928 8.41036732 0.96790094
4.86359432 14.21076249 3.70223583
4.86359432 8.41036732 16.00674333
2.93012928 10.34383238 7.80373833
2.93012928 12.27729743 6.43657089
4.86359432 10.34383238 9.17090594
4.86359432 12.27729743 5.06940344
3.02575308 18.09396725 7.83246493
2.89242439 4.49071738 6.44687173
4.97461933 18.24100782 9.17210309
4.82633281 4.49057632 5.05822997
2.92306881 6.47023105 7.78940473
2.94067324 16.17028141 6.43861163
4.85689300 6.47095069 9.18385734
4.87537515 16.15305070 5.04277042
2.93012928 14.21076249 7.80373833
2.93012928 8.41036732 6.43657089
4.86359432 14.21076249 9.17090594
4.86359432 8.41036732 5.06940344
2.93012928 10.34383238 13.27240844
2.93012928 12.27729743 11.90524083
4.86359432 10.34383238 14.63957589
4.86359432 12.27729743 10.53807339
2.96459407 18.13497528 13.31116042
2.89267149 4.49035695 11.91564093
4.89374987 18.10262709 14.68768225
4.82609210 4.49350335 10.52677555
2.92688245 6.46928898 13.25799937
2.96005990 16.17057482 11.93364357
4.86092660 6.46919971 14.65367603
4.88960294 16.21167669 10.51971884
2.93012928 14.21076249 13.27240844
2.93012928 8.41036732 11.90524083
4.86359432 14.21076249 14.63957589
4.86359432 8.41036732 10.53807339
6.79705936 10.34383238 2.33506839
6.79705936 12.27729743 0.96790094
8.73052428 10.34383238 3.70223583
8.73052428 12.27729743 16.00674333
6.82950282 18.13533388 2.33413439
6.76124957 4.49172556 0.97806873
8.78035756 18.12233635 3.69959889
8.69526182 4.49078868 15.99537610
6.78893381 6.46989316 2.32130735
6.80360093 16.15150720 0.99265696
8.72293806 6.46980785 3.71654696
8.72601737 16.14918526 15.98493712
6.79705936 14.21076249 2.33506839
6.79705936 8.41036732 0.96790094
8.73052428 14.21076249 3.70223583
8.73052428 8.41036732 16.00674333
6.79705936 10.34383238 7.80373833
6.79705936 12.27729743 6.43657089
8.73052428 10.34383238 9.17090594
8.73052428 12.27729743 5.06940344
6.86157460 18.07342713 7.74055403
6.75940528 4.49073444 6.44704038
8.78339349 18.08981815 9.15449419
8.69336579 4.49071159 5.05845194
6.79057579 6.47008115 7.78881083
6.82683336 16.12014343 6.40940614
8.72371601 6.47072371 9.18427454
8.75813149 16.14452339 5.03992250
6.79705936 14.21076249 7.80373833
6.79705936 8.41036732 6.43657089
8.73052428 14.21076249 9.17090594
8.73052428 8.41036732 5.06940344
6.79705936 10.34383238 13.27240844
6.79705936 12.27729743 11.90524083
8.73052428 10.34383238 14.63957589
8.73052428 12.27729743 10.53807339
6.80705912 18.10535456 13.27991436
6.75970725 4.49034781 11.91548064
8.75715888 18.12831046 14.63837546
8.69306289 4.49292294 10.52662265
6.79364965 6.46919514 13.25770554
6.80725332 16.14291470 11.92306022
8.72779438 6.46960006 14.65320715
8.74348805 16.13864617 10.52621857
6.79705936 14.21076249 13.27240844
6.79705936 8.41036732 11.90524083
8.73052428 14.21076249 14.63957589
8.73052428 8.41036732 10.53807339
8.41093075 23.52651833 9.28250487
7.09244969 23.63635872 6.41438061
5.41402790 22.62575542 8.94576020
10.75257202 19.41948034 1.21549044
10.55043835 3.18737809 2.05881316
1.07757105 19.53223771 4.58071598
0.88215493 3.18555521 14.91592315
10.83812448 19.42552726 6.72627412
10.55014299 3.18602746 7.52816986
1.15426526 19.41429717 10.26008126
0.88326292 3.18607560 3.97800216
10.79478718 19.42416292 12.17397948
10.54912583 3.18464087 12.99424503
1.09043923 19.42543617 15.74336912
0.88228613 3.18793900 9.44643356
3.04479694 19.42453219 1.21626513
2.81651775 3.18713161 2.05896640
4.91019933 19.43837489 4.77294733
4.74947700 3.18532792 14.91604390
3.08606373 19.47066915 6.79968839
2.81624571 3.18709474 7.52840135
5.02380436 19.69031643 9.89894478
4.75039427 3.18652926 3.97779774
3.06321992 19.50098210 12.36745424
2.81587414 3.18446934 12.99396269
4.99174998 19.41483462 15.75952215
4.74934788 3.18962661 9.44554731
6.91184465 19.43517517 1.24738963
6.68388263 3.18797282 2.05927942
8.90229938 19.42950482 4.77002116
8.61590766 3.18606646 14.91601404
6.92992506 19.40260701 6.66189940
6.68331025 3.18667794 7.52835935
8.81901325 19.37399630 10.27490442
8.61766390 3.18678184 3.97751687
6.85126010 19.41654995 12.20182310
6.68252058 3.18424723 12.99346706
8.82936022 19.43980962 15.71269366
8.61600186 3.18892829 9.44552910
6.86138492 25.25114210 6.07917794
4.74351384 23.57727450 10.05877066
8.18811066 25.04369805 9.82424970
3.33153065 21.47498141 8.60993623
7.43703863 22.76639960 5.06483355
9.83914693 23.09160168 9.97443688
9.99728217 19.48892968 0.55867222
11.30837585 3.11922728 2.71200270
0.52063754 19.55480058 5.39910371
1.63967851 3.11637855 14.26271556
10.11226410 19.47793966 6.03721054
11.30761205 3.12007337 8.18259773
0.41927993 19.47646320 10.94054694
1.64084822 3.11967577 3.32395623
10.03559482 19.48048341 11.52135907
11.30671775 3.11702965 13.64768280
0.33208433 19.49097954 16.39948582
1.64016517 3.12157787 8.79282993
2.28117621 19.49938285 0.56762629
3.57437521 3.11899238 2.71224403
4.11395510 19.51646488 5.37784906
5.50688074 3.11642822 14.26264617
3.06725560 20.31478526 7.27229468
3.57381141 3.12203519 8.18289648
3.50922134 20.73628026 9.22718020
5.50791240 3.12099533 3.32352278
2.47505859 19.53144159 11.57292758
3.57328949 3.11730660 13.64765638
4.22548532 19.49035892 0.00087739
5.50741867 3.12385685 8.79191005
6.15452246 19.48845804 0.58672338
7.44175655 3.12082532 2.71278232
8.13857541 19.53167619 5.41047307
9.37338066 3.11699248 14.26266225
6.15300994 19.46065319 6.03222525
7.44076689 3.12248398 8.18320524
8.04302388 19.40502584 10.91045946
9.37522925 3.12198004 3.32312313
6.03506518 19.59244010 11.65619219
7.43986458 3.11681424 13.64720473
8.07647429 19.50056713 16.37215292
9.37424353 3.12256320 8.79222915
9.22751860 23.27310063 11.98101150
10.73928424 22.39050837 11.66605532
11.22119394 24.61089495 12.66919588
10.32448187 25.42819367 11.34959864
0.24080061 24.55931980 10.99162049
3.55866460 25.11497302 9.32735086
2.70422849 23.74591729 10.07567180
2.61918600 25.64976103 11.62222978
4.42117998 25.69494283 11.62761226
3.53182560 24.28390136 12.32651501
3.40428477 23.91647468 7.46695822
4.62926973 25.15958964 7.27356713
3.06501793 25.05799595 5.33823626
3.53753481 23.37094802 5.01412799
4.71968385 24.69681819 4.82317843
6.08948321 22.01233906 3.69087762
6.20543449 23.79261639 3.71996646
7.35743760 22.81764630 1.70907673
8.45105440 21.89649013 2.77623748
8.51676186 23.68098845 2.76520477
1.31933963 21.22962943 9.15551694
1.93459646 22.85433431 9.48141216
0.25567782 22.85194716 7.76408665
1.25976076 21.77890758 6.72585232
1.80226869 23.47394780 7.11465999
8.86004594 25.85555463 6.02828551
8.07869805 25.66283655 4.41709359
8.35875016 28.07334110 4.95636292
7.43652181 27.84388687 6.48315903
6.62676393 27.64850592 4.88324084
6.85984295 26.00999185 8.50788166
6.32136699 25.86518182 10.21477459
8.18926947 27.38358056 10.94143614
7.09422716 28.16556293 9.73792636
8.71175118 27.53538110 9.23456208
8.96942027 22.35713768 7.27177789
9.38963349 24.06539327 7.09670082
5.15425907 22.19696217 6.59442870
7.46288090 21.36317432 9.50743406
6.84627397 22.35697590 10.86461106
8.60975251 23.37941012 7.45571830
5.40089477 23.11974867 7.14825770
7.02497219 22.32734573 9.77747764
10.14804975 23.26920015 11.37017440
10.92952838 24.54853575 11.60808895
3.57637971 24.39991543 10.17237391
3.53514841 25.04659614 11.52169408
4.29750198 24.18276346 6.89368334
3.88456815 24.32843420 5.43194821
6.79257519 22.85785394 3.78561954
7.84559409 22.81084591 2.69391524
1.93072482 22.04643945 8.76354389
1.29636276 22.56262722 7.48119076
7.92160270 26.01543734 5.45709009
7.56298284 27.48687862 5.44621225
7.19995062 26.04100037 9.56378477
7.83819383 27.37360055 9.89393472
--------------------------------------------------------------------------------------------------------
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 1020869. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 24925. 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 1337
Maximum index for augmentation-charges 1365 (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) : 0.4709678E+04 (-0.3418543E+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 = 28389.87442978
-Hartree energ DENC = -63035.29948822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.94284548
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = 0.00619109
eigenvalues EBANDS = -569.06800219
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4709.67823838 eV
energy without entropy = 4709.67204729 energy(sigma->0) = 4709.67617468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3180
total energy-change (2. order) :-0.5597798E+04 (-0.5342832E+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 = 28389.87442978
-Hartree energ DENC = -63035.29948822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.94284548
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = 0.01453288
eigenvalues EBANDS = -6166.87386516
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -888.11928281 eV
energy without entropy = -888.13381569 energy(sigma->0) = -888.12412711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3009
total energy-change (2. order) :-0.7320198E+03 (-0.7238242E+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 = 28389.87442978
-Hartree energ DENC = -63035.29948822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.94284548
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = 0.01305823
eigenvalues EBANDS = -6898.89219992
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1620.13909222 eV
energy without entropy = -1620.15215044 energy(sigma->0) = -1620.14344496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3198
total energy-change (2. order) :-0.3239638E+02 (-0.3226630E+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 = 28389.87442978
-Hartree energ DENC = -63035.29948822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.94284548
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = 0.01300656
eigenvalues EBANDS = -6931.28852988
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1652.53547385 eV
energy without entropy = -1652.54848040 energy(sigma->0) = -1652.53980937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3414
total energy-change (2. order) :-0.1220890E+01 (-0.1220169E+01)
number of electron 983.9999862 magnetization
augmentation part 2.5209136 magnetization
Broyden mixing:
rms(total) = 0.70791E+01 rms(broyden)= 0.70744E+01
rms(prec ) = 0.72853E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 28389.87442978
-Hartree energ DENC = -63035.29948822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.94284548
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = 0.01300768
eigenvalues EBANDS = -6932.50942071
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1653.75636356 eV
energy without entropy = -1653.76937123 energy(sigma->0) = -1653.76069945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3297
total energy-change (2. order) : 0.9444808E+02 (-0.3294004E+02)
number of electron 983.9999913 magnetization
augmentation part -1.8089626 magnetization
Broyden mixing:
rms(total) = 0.41949E+01 rms(broyden)= 0.41937E+01
rms(prec ) = 0.42438E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1682
1.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 28389.87442978
-Hartree energ DENC = -64112.12775336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.38457033
PAW double counting = 50913.15036774 -48433.87646628
entropy T*S EENTRO = 0.01200539
eigenvalues EBANDS = -5815.63404966
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1559.30828358 eV
energy without entropy = -1559.32028897 energy(sigma->0) = -1559.31228537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2802
total energy-change (2. order) : 0.3299796E+01 (-0.6755433E+01)
number of electron 983.9999923 magnetization
augmentation part -3.6699158 magnetization
Broyden mixing:
rms(total) = 0.18456E+01 rms(broyden)= 0.18451E+01
rms(prec ) = 0.18812E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2709
1.2709 1.2709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 28389.87442978
-Hartree energ DENC = -64455.72978511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 305.26403741
PAW double counting = 77864.07960308 -75389.22460424
entropy T*S EENTRO = 0.01335736
eigenvalues EBANDS = -5491.19413854
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1556.00848780 eV
energy without entropy = -1556.02184515 energy(sigma->0) = -1556.01294025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) : 0.2324057E+01 (-0.1146497E+01)
number of electron 983.9999912 magnetization
augmentation part -2.8570339 magnetization
Broyden mixing:
rms(total) = 0.77324E+00 rms(broyden)= 0.77305E+00
rms(prec ) = 0.79519E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4609
2.2563 1.0632 1.0632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 28389.87442978
-Hartree energ DENC = -64522.64293959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.44141047
PAW double counting = 87580.17758152 -85105.30301990
entropy T*S EENTRO = 0.01229193
eigenvalues EBANDS = -5429.15279704
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.68443035 eV
energy without entropy = -1553.69672228 energy(sigma->0) = -1553.68852766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3270
total energy-change (2. order) : 0.5738700E+00 (-0.3626473E+00)
number of electron 983.9999913 magnetization
augmentation part -2.7436488 magnetization
Broyden mixing:
rms(total) = 0.21438E+00 rms(broyden)= 0.21425E+00
rms(prec ) = 0.22563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3840
2.4370 1.0775 1.0775 0.9442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 28389.87442978
-Hartree energ DENC = -64724.02629210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.65370062
PAW double counting = 95461.55588538 -92988.79810567
entropy T*S EENTRO = 0.01256049
eigenvalues EBANDS = -5240.29135128
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.11056031 eV
energy without entropy = -1553.12312080 energy(sigma->0) = -1553.11474714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2919
total energy-change (2. order) : 0.1407111E-02 (-0.8386306E-01)
number of electron 983.9999915 magnetization
augmentation part -2.9382231 magnetization
Broyden mixing:
rms(total) = 0.14037E+00 rms(broyden)= 0.14029E+00
rms(prec ) = 0.14923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4148
2.2910 1.7045 1.0389 1.0197 1.0197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 28389.87442978
-Hartree energ DENC = -64776.61158670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.35474368
PAW double counting = 96856.83942354 -94384.12542859
entropy T*S EENTRO = 0.01264841
eigenvalues EBANDS = -5190.36199580
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.10915320 eV
energy without entropy = -1553.12180161 energy(sigma->0) = -1553.11336934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3117
total energy-change (2. order) : 0.6441146E-02 (-0.2967989E-01)
number of electron 983.9999914 magnetization
augmentation part -2.8945406 magnetization
Broyden mixing:
rms(total) = 0.65510E-01 rms(broyden)= 0.65436E-01
rms(prec ) = 0.74342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3262
2.4442 1.5418 1.0167 1.0167 0.9688 0.9688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 28389.87442978
-Hartree energ DENC = -64789.65896698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.83668933
PAW double counting = 96081.47103684 -93608.13873888
entropy T*S EENTRO = 0.01255671
eigenvalues EBANDS = -5177.40833134
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.10271205 eV
energy without entropy = -1553.11526877 energy(sigma->0) = -1553.10689763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3315
total energy-change (2. order) : 0.7540868E-02 (-0.5860582E-02)
number of electron 983.9999914 magnetization
augmentation part -2.8744492 magnetization
Broyden mixing:
rms(total) = 0.43517E-01 rms(broyden)= 0.43508E-01
rms(prec ) = 0.51936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3918
2.3029 2.1479 1.1061 1.1353 1.1353 0.9577 0.9577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 28389.87442978
-Hartree energ DENC = -64808.63795046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.52424319
PAW double counting = 96242.73626080 -93769.42031989
entropy T*S EENTRO = 0.01263861
eigenvalues EBANDS = -5159.09308568
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.09517119 eV
energy without entropy = -1553.10780980 energy(sigma->0) = -1553.09938406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3018
total energy-change (2. order) : 0.8935353E-03 (-0.4151026E-02)
number of electron 983.9999914 magnetization
augmentation part -2.8862962 magnetization
Broyden mixing:
rms(total) = 0.24531E-01 rms(broyden)= 0.24500E-01
rms(prec ) = 0.31863E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3960
2.5717 2.4183 1.3028 0.9684 1.0553 1.0553 0.8980 0.8980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 28389.87442978
-Hartree energ DENC = -64832.49704947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.88861430
PAW double counting = 96160.48849795 -93687.05140876
entropy T*S EENTRO = 0.01265807
eigenvalues EBANDS = -5135.71863199
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.09427765 eV
energy without entropy = -1553.10693572 energy(sigma->0) = -1553.09849701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3063
total energy-change (2. order) :-0.8680418E-03 (-0.7590551E-03)
number of electron 983.9999914 magnetization
augmentation part -2.8822389 magnetization
Broyden mixing:
rms(total) = 0.19293E-01 rms(broyden)= 0.19288E-01
rms(prec ) = 0.24890E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4130
2.9180 2.4526 1.3757 0.9839 0.9839 1.0380 1.0380 0.9634 0.9634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 28389.87442978
-Hartree energ DENC = -64847.60937300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.12156099
PAW double counting = 96084.32673456 -93610.83959634
entropy T*S EENTRO = 0.01268013
eigenvalues EBANDS = -5120.89019429
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.09514569 eV
energy without entropy = -1553.10782582 energy(sigma->0) = -1553.09937240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3171
total energy-change (2. order) :-0.3819156E-02 (-0.8266501E-03)
number of electron 983.9999914 magnetization
augmentation part -2.8790391 magnetization
Broyden mixing:
rms(total) = 0.98406E-02 rms(broyden)= 0.98254E-02
rms(prec ) = 0.14529E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4017
3.0523 2.4841 0.9508 0.9508 1.2615 1.2615 1.0669 1.0669 0.9612 0.9612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 28389.87442978
-Hartree energ DENC = -64862.35774907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.27342935
PAW double counting = 96036.64796995 -93563.13959886
entropy T*S EENTRO = 0.01270101
eigenvalues EBANDS = -5106.31875947
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.09896485 eV
energy without entropy = -1553.11166586 energy(sigma->0) = -1553.10319852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3135
total energy-change (2. order) :-0.4599829E-02 (-0.3864803E-03)
number of electron 983.9999914 magnetization
augmentation part -2.8751970 magnetization
Broyden mixing:
rms(total) = 0.13752E-01 rms(broyden)= 0.13748E-01
rms(prec ) = 0.16159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4370
3.3802 2.4359 1.9006 1.2162 0.9341 1.0618 1.0618 0.9717 0.9717 0.9364
0.9364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 28389.87442978
-Hartree energ DENC = -64871.21685946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.33583431
PAW double counting = 96030.85688798 -93557.35681078
entropy T*S EENTRO = 0.01270821
eigenvalues EBANDS = -5097.51836719
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.10356468 eV
energy without entropy = -1553.11627289 energy(sigma->0) = -1553.10780075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2964
total energy-change (2. order) :-0.4702258E-02 (-0.1593719E-03)
number of electron 983.9999914 magnetization
augmentation part -2.8785163 magnetization
Broyden mixing:
rms(total) = 0.10291E-01 rms(broyden)= 0.10288E-01
rms(prec ) = 0.11725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5222
4.2666 2.5620 2.1493 1.4832 1.0316 1.0316 0.9589 0.9589 1.0188 1.0188
0.8931 0.8931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 28389.87442978
-Hartree energ DENC = -64881.47369060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.43716614
PAW double counting = 96067.42368182 -93593.94110435
entropy T*S EENTRO = 0.01272494
eigenvalues EBANDS = -5087.35008714
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.10826694 eV
energy without entropy = -1553.12099188 energy(sigma->0) = -1553.11250858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3252
total energy-change (2. order) :-0.4310464E-02 (-0.3600514E-03)
number of electron 983.9999914 magnetization
augmentation part -2.8824237 magnetization
Broyden mixing:
rms(total) = 0.75754E-02 rms(broyden)= 0.75650E-02
rms(prec ) = 0.82237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4970
4.5424 2.5980 2.3073 1.4537 0.9914 0.9914 0.9124 0.9124 1.0336 1.0336
0.9119 0.8864 0.8864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 28389.87442978
-Hartree energ DENC = -64889.95475897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.48782831
PAW double counting = 96094.36882679 -93620.89527017
entropy T*S EENTRO = 0.01274398
eigenvalues EBANDS = -5078.91498959
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.11257740 eV
energy without entropy = -1553.12532138 energy(sigma->0) = -1553.11682539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3081
total energy-change (2. order) :-0.1221549E-02 (-0.1040638E-03)
number of electron 983.9999914 magnetization
augmentation part -2.8803564 magnetization
Broyden mixing:
rms(total) = 0.55675E-02 rms(broyden)= 0.55650E-02
rms(prec ) = 0.60839E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5408
5.2034 2.8198 2.4366 1.0314 1.0314 1.3134 1.0801 1.0801 0.9417 0.9417
1.0817 0.9884 0.8107 0.8107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 28389.87442978
-Hartree energ DENC = -64891.39201569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.47147189
PAW double counting = 96089.73374197 -93616.25944646
entropy T*S EENTRO = 0.01275236
eigenvalues EBANDS = -5077.46334527
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.11379895 eV
energy without entropy = -1553.12655131 energy(sigma->0) = -1553.11804973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3108
total energy-change (2. order) :-0.1257292E-02 (-0.6324894E-04)
number of electron 983.9999914 magnetization
augmentation part -2.8784527 magnetization
Broyden mixing:
rms(total) = 0.32130E-02 rms(broyden)= 0.32090E-02
rms(prec ) = 0.36050E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5744
5.9876 2.9193 2.3936 1.6881 0.9589 0.9589 1.1893 0.9477 0.9477 1.0191
1.0191 0.9145 0.9145 0.8790 0.8790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 28389.87442978
-Hartree energ DENC = -64893.23686258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.46216761
PAW double counting = 96090.21441416 -93616.74041968
entropy T*S EENTRO = 0.01275703
eigenvalues EBANDS = -5075.61015503
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.11505624 eV
energy without entropy = -1553.12781327 energy(sigma->0) = -1553.11930858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3252
total energy-change (2. order) :-0.8237059E-03 (-0.1134291E-04)
number of electron 983.9999914 magnetization
augmentation part -2.8777767 magnetization
Broyden mixing:
rms(total) = 0.23430E-02 rms(broyden)= 0.23421E-02
rms(prec ) = 0.26252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5853
6.3712 3.0262 2.4644 1.6067 1.5020 0.9981 0.9981 0.9511 0.9511 1.0601
1.0601 0.9041 0.9181 0.9181 0.8176 0.8176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 28389.87442978
-Hartree energ DENC = -64894.30217644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.44862133
PAW double counting = 96082.41546601 -93608.93589953
entropy T*S EENTRO = 0.01275884
eigenvalues EBANDS = -5074.53769240
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.11587995 eV
energy without entropy = -1553.12863879 energy(sigma->0) = -1553.12013289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3207
total energy-change (2. order) :-0.5186884E-03 (-0.1187059E-04)
number of electron 983.9999914 magnetization
augmentation part -2.8776039 magnetization
Broyden mixing:
rms(total) = 0.14178E-02 rms(broyden)= 0.14161E-02
rms(prec ) = 0.16479E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5835
6.7826 3.0845 2.4876 2.0146 1.3970 1.0026 1.0026 0.9409 0.9409 1.0249
1.0249 0.9510 0.9325 0.9325 0.8208 0.7897 0.7897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 28389.87442978
-Hartree energ DENC = -64895.01763595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.45354407
PAW double counting = 96087.03295127 -93613.55437232
entropy T*S EENTRO = 0.01275789
eigenvalues EBANDS = -5073.82668585
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.11639864 eV
energy without entropy = -1553.12915653 energy(sigma->0) = -1553.12065127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2793
total energy-change (2. order) :-0.3646268E-03 (-0.4340641E-05)
number of electron 983.9999914 magnetization
augmentation part -2.8781446 magnetization
Broyden mixing:
rms(total) = 0.15321E-02 rms(broyden)= 0.15318E-02
rms(prec ) = 0.16805E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6090
7.1065 3.2074 2.6024 2.2052 1.5079 0.9304 0.9304 0.9887 0.9887 1.0416
1.0416 1.0588 1.0588 0.9881 0.8547 0.8547 0.7980 0.7980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 28389.87442978
-Hartree energ DENC = -64895.37195798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.45278156
PAW double counting = 96089.20015607 -93615.71997359
entropy T*S EENTRO = 0.01275823
eigenvalues EBANDS = -5073.47356981
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.11676326 eV
energy without entropy = -1553.12952150 energy(sigma->0) = -1553.12101601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2712
total energy-change (2. order) :-0.3011869E-03 (-0.3563085E-05)
number of electron 983.9999914 magnetization
augmentation part -2.8785174 magnetization
Broyden mixing:
rms(total) = 0.85167E-03 rms(broyden)= 0.85104E-03
rms(prec ) = 0.95968E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6116
7.3638 3.3032 2.7410 2.3295 1.3726 1.3726 0.9556 0.9556 0.9872 0.9872
1.0582 1.0582 0.9918 0.9918 0.8133 0.8366 0.8366 0.8326 0.8326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 28389.87442978
-Hartree energ DENC = -64895.65670150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.45477092
PAW double counting = 96090.84190197 -93617.36146814
entropy T*S EENTRO = 0.01275871
eigenvalues EBANDS = -5073.19136866
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.11706445 eV
energy without entropy = -1553.12982316 energy(sigma->0) = -1553.12131735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2757
total energy-change (2. order) :-0.1488627E-03 (-0.3424911E-05)
number of electron 983.9999914 magnetization
augmentation part -2.8785849 magnetization
Broyden mixing:
rms(total) = 0.99178E-03 rms(broyden)= 0.99111E-03
rms(prec ) = 0.10561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6047
7.5266 3.4862 2.6984 2.3157 1.4781 1.4781 0.9370 0.9370 1.0643 1.0643
0.9409 0.9409 1.0288 1.0288 1.0020 0.8929 0.8929 0.8422 0.8422 0.6961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 28389.87442978
-Hartree energ DENC = -64895.71543374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.45233471
PAW double counting = 96090.23288820 -93616.75156013
entropy T*S EENTRO = 0.01275999
eigenvalues EBANDS = -5073.13124459
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.11721331 eV
energy without entropy = -1553.12997330 energy(sigma->0) = -1553.12146664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1938
total energy-change (2. order) :-0.6351271E-04 (-0.5769243E-06)
number of electron 983.9999914 magnetization
augmentation part -2.8784138 magnetization
Broyden mixing:
rms(total) = 0.76088E-03 rms(broyden)= 0.76083E-03
rms(prec ) = 0.81234E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6452
7.7540 4.0219 2.7608 2.4785 1.6626 1.6626 0.9430 0.9430 1.0887 1.0887
0.9706 0.9706 0.8461 0.8461 1.0299 0.9863 0.9863 0.9314 0.9314 0.8453
0.8012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 28389.87442978
-Hartree energ DENC = -64895.75977568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.45182215
PAW double counting = 96089.68885703 -93616.20785218
entropy T*S EENTRO = 0.01276046
eigenvalues EBANDS = -5073.08613086
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.11727682 eV
energy without entropy = -1553.13003729 energy(sigma->0) = -1553.12153031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.7561204E-04 (-0.1139337E-05)
number of electron 983.9999914 magnetization
augmentation part -2.8784162 magnetization
Broyden mixing:
rms(total) = 0.38133E-03 rms(broyden)= 0.38087E-03
rms(prec ) = 0.41366E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6103
7.7746 4.1274 2.7372 2.4849 1.6438 1.6438 0.9458 0.9458 1.0770 1.0770
0.9290 0.9290 1.0212 1.0212 0.8782 0.8782 1.0539 0.9590 0.9590 0.8057
0.8057 0.7296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 28389.87442978
-Hartree energ DENC = -64895.80268785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.45146529
PAW double counting = 96089.19372340 -93615.71288452
entropy T*S EENTRO = 0.01276066
eigenvalues EBANDS = -5073.04277167
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.11735244 eV
energy without entropy = -1553.13011310 energy(sigma->0) = -1553.12160599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1226384E-04 (-0.3040500E-06)
number of electron 983.9999914 magnetization
augmentation part -2.8783916 magnetization
Broyden mixing:
rms(total) = 0.22024E-03 rms(broyden)= 0.22011E-03
rms(prec ) = 0.25339E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6622
7.9831 4.9008 2.9532 2.5443 2.0089 1.2573 1.2573 1.4560 0.9521 0.9521
1.0863 1.0863 0.9668 0.9668 1.0627 1.0627 0.9635 0.8263 0.8263 0.7863
0.7863 0.7722 0.7722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 28389.87442978
-Hartree energ DENC = -64895.80902673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.45161573
PAW double counting = 96089.18418971 -93615.70345149
entropy T*S EENTRO = 0.01276036
eigenvalues EBANDS = -5073.03649454
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.11736470 eV
energy without entropy = -1553.13012506 energy(sigma->0) = -1553.12161815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3012971E-04 (-0.2916884E-06)
number of electron 983.9999914 magnetization
augmentation part -2.8784219 magnetization
Broyden mixing:
rms(total) = 0.13101E-03 rms(broyden)= 0.13084E-03
rms(prec ) = 0.14949E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6704
8.1790 5.3257 3.0260 2.5133 2.1588 1.3916 0.9500 0.9500 1.1974 1.1974
1.1797 1.1797 1.0679 1.0679 0.9690 0.9690 0.8374 0.8374 0.9528 0.9528
0.8092 0.8092 0.7841 0.7841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 28389.87442978
-Hartree energ DENC = -64895.82543885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.45208940
PAW double counting = 96089.30773082 -93615.82715657
entropy T*S EENTRO = 0.01275992
eigenvalues EBANDS = -5073.02042180
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.11739483 eV
energy without entropy = -1553.13015475 energy(sigma->0) = -1553.12164814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1677
total energy-change (2. order) :-0.9632793E-05 (-0.1312296E-06)
number of electron 983.9999914 magnetization
augmentation part -2.8784219 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 28389.87442978
-Hartree energ DENC = -64895.83230834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.45221634
PAW double counting = 96089.38165436 -93615.90117293
entropy T*S EENTRO = 0.01275999
eigenvalues EBANDS = -5073.01359614
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.11740446 eV
energy without entropy = -1553.13016446 energy(sigma->0) = -1553.12165779
--------------------------------------------------------------------------------------------------------
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 -87.5311 2 -87.4989 3 -87.5395 4 -87.5064 5 -87.7619
6 -87.9649 7 -87.6683 8 -87.9645 9 -87.5535 10 -87.4189
11 -87.5562 12 -87.4292 13 -87.4844 14 -87.5617 15 -87.5086
16 -87.5626 17 -87.5371 18 -87.5189 19 -87.5390 20 -87.5251
21 -87.8120 22 -87.9710 23 -87.8144 24 -87.9698 25 -87.5562
26 -87.4571 27 -87.5558 28 -87.4502 29 -87.5126 30 -87.5647
31 -87.5102 32 -87.5661 33 -87.5384 34 -87.5215 35 -87.5332
36 -87.5190 37 -87.8844 38 -87.9675 39 -87.7754 40 -87.9677
41 -87.5536 42 -87.4601 43 -87.5519 44 -87.4381 45 -87.5047
46 -87.5645 47 -87.4911 48 -87.5644 49 -87.5364 50 -87.5105
51 -87.5403 52 -87.5090 53 -87.8019 54 -87.9648 55 -87.8776
56 -87.9649 57 -87.5540 58 -87.4323 59 -87.5560 60 -87.4253
61 -87.4935 62 -87.5633 63 -87.5035 64 -87.5631 65 -87.5460
66 -87.5301 67 -87.5384 68 -87.5245 69 -87.6778 70 -87.9712
71 -87.1020 72 -87.9696 73 -87.5581 74 -87.4828 75 -87.5555
76 -87.4568 77 -87.5324 78 -87.5683 79 -87.5156 80 -87.5664
81 -87.5368 82 -87.5192 83 -87.5346 84 -87.5211 85 -87.6432
86 -87.9672 87 -87.7835 88 -87.9677 89 -87.5529 90 -87.4043
91 -87.5523 92 -87.3484 93 -87.4919 94 -87.5637 95 -87.4931
96 -87.5642 97 -87.5389 98 -87.5192 99 -87.5352 100 -87.5117
101 -87.8857 102 -87.9654 103 -87.8457 104 -87.9649 105 -87.5550
106 -87.4805 107 -87.5552 108 -87.4736 109 -87.5076 110 -87.5649
111 -87.4763 112 -87.5644 113 -87.5309 114 -87.5045 115 -87.5334
116 -87.5123 117 -87.6264 118 -87.9700 119 -87.8149 120 -87.9696
121 -87.5544 122 -87.3813 123 -87.5543 124 -87.4259 125 -87.4943
126 -87.5615 127 -87.4979 128 -87.5637 129 -87.5344 130 -87.5098
131 -87.5371 132 -87.5132 133 -87.8390 134 -87.9672 135 -87.8784
136 -87.9674 137 -87.5527 138 -87.3920 139 -87.5528 140 -87.4436
141 -87.4719 142 -87.5629 143 -87.4926 144 -87.5619 145 -87.8435
146 -87.9654 147 -89.1322 148 -74.6649 149 -74.7818 150 -74.1602
151 -74.7808 152 -74.6058 153 -74.7893 154 -74.7337 155 -74.7853
156 -74.7389 157 -74.7842 158 -74.6372 159 -74.7879 160 -74.6725
161 -74.7800 162 -74.7260 163 -74.7818 164 -74.6622 165 -74.7883
166 -72.6397 167 -74.7849 168 -74.1689 169 -74.7843 170 -74.6573
171 -74.7898 172 -74.6901 173 -74.7814 174 -74.6532 175 -74.7806
176 -74.6623 177 -74.7891 178 -74.7138 179 -74.7866 180 -74.7237
181 -74.7850 182 -74.7198 183 -74.7893 184 -74.5851 185 -75.4695
186 -74.5222 187 -76.0475 188 -74.3455 189 -74.3480 190 -38.0400
191 -38.1653 192 -37.8697 193 -38.1685 194 -38.0174 195 -38.1685
196 -38.1109 197 -38.1644 198 -38.1181 199 -38.1689 200 -37.9760
201 -38.1701 202 -38.0124 203 -38.1637 204 -38.0614 205 -38.1696
206 -38.7201 207 -38.1672 208 -39.0513 209 -38.1643 210 -37.9152
211 -38.1695 212 -37.9843 213 -38.1702 214 -38.0122 215 -38.1640
216 -38.0302 217 -38.1675 218 -38.0984 219 -38.1666 220 -38.0764
221 -38.1646 222 -38.0395 223 -38.1704 224 -38.1124 225 -38.1699
226 -35.8470 227 -35.6959 228 -35.7531 229 -35.5446 230 -35.7419
231 -36.4616 232 -36.8248 233 -36.1590 234 -35.9740 235 -35.9143
236 -36.2864 237 -36.0082 238 -35.8173 239 -35.7654 240 -35.7558
241 -35.5980 242 -35.8167 243 -35.5169 244 -35.2960 245 -35.4475
246 -36.2984 247 -37.0067 248 -36.0502 249 -36.0913 250 -36.1563
251 -36.0489 252 -35.9632 253 -35.8414 254 -35.7087 255 -35.6847
256 -35.9531 257 -35.9062 258 -35.6390 259 -35.7999 260 -35.6281
261 -36.2526 262 -36.3379 263 -36.6513 264 -36.3674 265 -36.3289
266 -52.1438 267 -52.9488 268 -52.4907 269 -53.6775 270 -52.3175
271 -54.2870 272 -52.7255 273 -53.0780 274 -52.4702 275 -53.5992
276 -52.0879 277 -54.2021 278 -52.7882 279 -53.9334 280 -52.4529
281 -53.8505 282 -52.3696
E-fermi : 1.7567 XC(G=0): -6.7651 alpha+bet : -7.2783
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -20.1018 2.00000
3 -19.5007 2.00000
4 -19.4682 2.00000
5 -19.4408 2.00000
6 -19.4405 2.00000
7 -19.4356 2.00000
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12 -19.2195 2.00000
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16 -19.1997 2.00000
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149 -6.7820 2.00000
150 -6.6307 2.00000
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154 -6.2532 2.00000
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158 -6.0893 2.00000
159 -6.0748 2.00000
160 -6.0696 2.00000
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162 -5.9910 2.00000
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164 -5.9768 2.00000
165 -5.9603 2.00000
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168 -5.8242 2.00000
169 -5.8054 2.00000
170 -5.7973 2.00000
171 -5.7802 2.00000
172 -5.7610 2.00000
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174 -5.6984 2.00000
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189 -5.0693 2.00000
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219 -4.3877 2.00000
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265 -3.2569 2.00000
266 -3.2441 2.00000
267 -3.2119 2.00000
268 -3.1991 2.00000
269 -3.1888 2.00000
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272 -3.1187 2.00000
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274 -3.0967 2.00000
275 -3.0890 2.00000
276 -3.0758 2.00000
277 -3.0737 2.00000
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279 -3.0693 2.00000
280 -3.0683 2.00000
281 -3.0554 2.00000
282 -3.0489 2.00000
283 -3.0483 2.00000
284 -3.0134 2.00000
285 -3.0018 2.00000
286 -2.9598 2.00000
287 -2.9557 2.00000
288 -2.9491 2.00000
289 -2.9306 2.00000
290 -2.8897 2.00000
291 -2.8506 2.00000
292 -2.8284 2.00000
293 -2.7993 2.00000
294 -2.7660 2.00000
295 -2.7443 2.00000
296 -2.7096 2.00000
297 -2.6875 2.00000
298 -2.6731 2.00000
299 -2.6711 2.00000
300 -2.6696 2.00000
301 -2.6540 2.00000
302 -2.6325 2.00000
303 -2.6221 2.00000
304 -2.6124 2.00000
305 -2.5999 2.00000
306 -2.5729 2.00000
307 -2.5555 2.00000
308 -2.5498 2.00000
309 -2.5233 2.00000
310 -2.5207 2.00000
311 -2.5139 2.00000
312 -2.4796 2.00000
313 -2.4405 2.00000
314 -2.4158 2.00000
315 -2.4086 2.00000
316 -2.3852 2.00000
317 -2.3788 2.00000
318 -2.3744 2.00000
319 -2.3705 2.00000
320 -2.3680 2.00000
321 -2.3660 2.00000
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325 -2.3148 2.00000
326 -2.3094 2.00000
327 -2.2943 2.00000
328 -2.2884 2.00000
329 -2.2813 2.00000
330 -2.2558 2.00000
331 -2.2447 2.00000
332 -2.2174 2.00000
333 -2.2059 2.00000
334 -2.1991 2.00000
335 -2.1851 2.00000
336 -2.1616 2.00000
337 -2.1384 2.00000
338 -2.1246 2.00000
339 -2.0932 2.00000
340 -2.0920 2.00000
341 -2.0569 2.00000
342 -2.0457 2.00000
343 -2.0423 2.00000
344 -2.0405 2.00000
345 -2.0223 2.00000
346 -2.0181 2.00000
347 -1.9908 2.00000
348 -1.9741 2.00000
349 -1.9523 2.00000
350 -1.9168 2.00000
351 -1.8545 2.00000
352 -1.8294 2.00000
353 -1.8143 2.00000
354 -1.7926 2.00000
355 -1.7348 2.00000
356 -1.7018 2.00000
357 -1.6894 2.00000
358 -1.6748 2.00000
359 -1.6646 2.00000
360 -1.6577 2.00000
361 -1.6554 2.00000
362 -1.6471 2.00000
363 -1.6319 2.00000
364 -1.6240 2.00000
365 -1.6138 2.00000
366 -1.6104 2.00000
367 -1.5790 2.00000
368 -1.5515 2.00000
369 -1.5460 2.00000
370 -1.5429 2.00000
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373 -1.5198 2.00000
374 -1.5126 2.00000
375 -1.4996 2.00000
376 -1.4651 2.00000
377 -1.4208 2.00000
378 -1.3521 2.00000
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soft charge-density along one line, 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 43373.55737-52609.72472 37625.63143 191.16122 571.70700 75.40178
Hartree 54907.07353-38071.43483 48060.18223 303.34392 448.25841 16.62150
E(xc) -3619.68476 -3625.57997 -3617.29141 -0.10418 0.10288 0.19262
Local ************ 78428.65437-97730.44760 -540.57746 -1012.85999 -91.78470
n-local 4300.30615 4304.79539 4333.28011 -12.09601 1.92780 3.24869
augment -569.18691 -554.09438 -571.96225 3.46620 -0.15570 -0.54662
Kinetic 11528.76302 11632.81413 11371.00368 53.89506 -4.03473 -3.41554
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -30.1249814 -28.9192203 -63.9530269 -0.9112523 4.9456669 -0.2822605
in kB -8.3235171 -7.9903659 -17.6701890 -0.2517786 1.3664853 -0.0779884
external PRESSURE = -11.3280240 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
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0.000000000 30.467720000 0.000000000 0.000000000 0.032821622 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.285E+02 0.210E+02 -.419E+01 -.711E-13 0.517E-11 -.109E-11 -.283E+02 -.209E+02 0.414E+01 -.268E-02 -.678E-02 -.107E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.66399 10.34383 2.33507 -0.000390 -0.002149 -0.000349
10.66399 12.27730 0.96790 0.015949 0.000196 0.010744
0.99666 10.34383 3.70224 -0.007699 -0.002709 -0.009434
0.99666 12.27730 16.00674 -0.007984 -0.000485 -0.004622
10.68826 18.10482 2.28621 0.003330 0.001553 0.002115
10.62830 4.49151 0.97806 0.001917 0.000131 -0.004146
1.01697 18.14899 3.66148 0.008322 -0.001060 -0.006548
0.96141 4.49015 15.99535 0.001812 0.001427 0.001058
10.65588 6.46971 2.32102 0.002615 -0.001080 -0.001162
10.65411 16.13147 0.96687 0.000887 -0.001283 0.000775
0.98899 6.46943 3.71627 0.001768 0.000217 -0.002927
0.99033 16.13757 15.99812 -0.003194 0.000810 0.002524
10.66399 14.21076 2.33507 -0.040532 -0.101670 0.025166
10.66399 8.41037 0.96790 -0.004144 0.007456 -0.008811
0.99666 14.21076 3.70224 0.007745 0.099797 -0.007542
0.99666 8.41037 16.00674 -0.001228 0.013081 0.011084
10.66399 10.34383 7.80374 -0.005924 -0.003918 0.002826
10.66399 12.27730 6.43657 0.013699 0.004028 0.008581
0.99666 10.34383 9.17091 -0.011277 -0.008546 -0.005111
0.99666 12.27730 5.06940 -0.002145 0.014093 0.016334
10.73885 18.11741 7.79721 -0.008704 0.034205 0.001001
10.62650 4.49019 6.44723 0.000626 0.000072 -0.006686
1.06515 18.09425 9.18956 0.045602 -0.038343 -0.030963
0.95937 4.49013 5.05829 0.000160 0.001112 -0.000742
10.65724 6.46996 7.78918 -0.001805 -0.003463 0.000151
10.68797 16.14788 6.44343 -0.001013 0.009210 0.003638
0.98955 6.47031 9.18458 -0.000411 -0.002876 -0.001185
1.01361 16.17626 5.03779 -0.015465 -0.013172 -0.012029
10.66399 14.21076 7.80374 0.009765 -0.000744 -0.005329
10.66399 8.41037 6.43657 0.007097 0.014766 -0.016117
0.99666 14.21076 9.17091 0.017475 -0.004669 0.014647
0.99666 8.41037 5.06940 -0.003606 0.007397 0.021034
10.66399 10.34383 13.27241 -0.007867 -0.007192 -0.001523
10.66399 12.27730 11.90524 -0.005359 0.009736 -0.009102
0.99666 10.34383 14.63958 0.001143 -0.000911 -0.001598
0.99666 12.27730 10.53807 0.015222 0.004631 -0.001645
10.70393 18.12167 13.26424 0.003622 0.001222 -0.000050
10.62649 4.49014 11.91564 0.003631 -0.001950 -0.001676
1.02385 18.11352 14.67129 0.006576 -0.002312 -0.002661
0.95910 4.49220 10.52695 0.004145 -0.003206 0.003474
10.66088 6.46931 13.25780 -0.001384 -0.001166 0.000672
10.67556 16.14702 11.91850 0.000976 -0.006563 -0.001680
0.99407 6.46934 14.65359 -0.001958 -0.000146 -0.001005
1.02084 16.13979 10.54464 0.008723 -0.012876 0.013822
10.66399 14.21076 13.27241 0.006126 -0.024997 0.034480
10.66399 8.41037 11.90524 -0.001260 0.014058 -0.023431
0.99666 14.21076 14.63958 0.003279 -0.062606 -0.047593
0.99666 8.41037 10.53807 0.006020 0.010872 0.017352
2.93013 10.34383 2.33507 -0.000188 -0.004140 0.003018
2.93013 12.27730 0.96790 0.004278 0.005225 0.003984
4.86359 10.34383 3.70224 -0.007190 -0.002041 -0.006509
4.86359 12.27730 16.00674 0.006290 0.007997 -0.006493
2.95366 18.11552 2.29308 0.003702 0.003225 0.003015
2.89434 4.49096 0.97805 0.002046 0.000908 -0.004030
4.87470 18.12814 3.69395 0.000804 -0.005939 -0.003034
4.82829 4.49001 15.99544 0.001909 0.002143 0.000773
2.92199 6.46945 2.32069 0.002708 -0.000987 -0.000712
2.93060 16.13619 0.97359 -0.001890 -0.002417 -0.001471
4.85560 6.46969 3.71620 0.001709 0.001411 -0.002642
4.87220 16.13129 16.01074 -0.000231 0.003574 -0.001836
2.93013 14.21076 2.33507 -0.013881 -0.073776 0.042219
2.93013 8.41037 0.96790 -0.005541 0.005657 -0.010889
4.86359 14.21076 3.70224 -0.024009 -0.018904 -0.060020
4.86359 8.41037 16.00674 -0.001144 0.012870 0.010963
2.93013 10.34383 7.80374 -0.004783 -0.001007 0.015195
2.93013 12.27730 6.43657 0.006486 0.031514 -0.021232
4.86359 10.34383 9.17091 -0.006362 -0.004110 -0.014934
4.86359 12.27730 5.06940 0.011884 0.008496 0.012466
3.02575 18.09397 7.83246 0.058525 0.153943 -0.123099
2.89242 4.49072 6.44687 0.001333 -0.000642 -0.006039
4.97462 18.24101 9.17210 -0.054951 0.017665 0.005957
4.82633 4.49058 5.05823 0.000697 -0.000906 -0.000169
2.92307 6.47023 7.78940 -0.000058 -0.002979 0.001540
2.94067 16.17028 6.43861 -0.010911 -0.043121 -0.063354
4.85689 6.47095 9.18386 -0.000740 -0.003971 -0.000105
4.87538 16.15305 5.04277 -0.002138 -0.011147 0.012104
2.93013 14.21076 7.80374 0.017722 0.149000 -0.037185
2.93013 8.41037 6.43657 0.005249 0.016427 -0.022095
4.86359 14.21076 9.17091 0.022164 0.346970 0.110979
4.86359 8.41037 5.06940 -0.002260 0.007088 0.020903
2.93013 10.34383 13.27241 -0.010330 -0.008207 -0.002994
2.93013 12.27730 11.90524 0.007101 0.018164 -0.006870
4.86359 10.34383 14.63958 0.000457 -0.005587 0.000894
4.86359 12.27730 10.53807 0.016740 0.026626 0.014917
2.96459 18.13498 13.31116 0.003886 -0.017793 0.004713
2.89267 4.49036 11.91564 0.004484 -0.002781 -0.000994
4.89375 18.10263 14.68768 0.010673 0.008651 -0.016156
4.82609 4.49350 10.52678 0.003248 -0.006418 0.004569
2.92688 6.46929 13.25800 -0.001652 -0.000700 -0.000844
2.96006 16.17057 11.93364 0.036181 -0.012142 -0.021221
4.86093 6.46920 14.65368 -0.001661 0.000110 -0.001822
4.88960 16.21168 10.51972 -0.003774 0.019717 -0.056418
2.93013 14.21076 13.27241 0.017301 0.087990 -0.012485
2.93013 8.41037 11.90524 0.001318 0.012716 -0.022179
4.86359 14.21076 14.63958 0.018194 -0.072497 -0.023340
4.86359 8.41037 10.53807 0.003483 0.012503 0.019753
6.79706 10.34383 2.33507 0.002346 -0.001469 0.009366
6.79706 12.27730 0.96790 0.005622 0.002630 -0.002876
8.73052 10.34383 3.70224 -0.000431 -0.001725 -0.002464
8.73052 12.27730 16.00674 0.016689 0.015423 0.009656
6.82950 18.13533 2.33413 0.006275 0.001076 0.001079
6.76125 4.49173 0.97807 0.002603 0.000061 -0.003799
8.78036 18.12234 3.69960 0.006603 0.009684 0.008351
8.69526 4.49079 15.99538 0.001461 0.002049 0.001001
6.78893 6.46989 2.32131 0.003124 -0.001124 -0.000552
6.80360 16.15151 0.99266 -0.002804 -0.003172 -0.000866
8.72294 6.46981 3.71655 0.001001 -0.000462 -0.004389
8.72602 16.14919 15.98494 -0.004232 0.000484 0.001445
6.79706 14.21076 2.33507 0.027710 -0.037934 0.060075
6.79706 8.41037 0.96790 -0.006021 0.007282 -0.013285
8.73052 14.21076 3.70224 0.067834 -0.087720 -0.093886
8.73052 8.41037 16.00674 0.000476 0.014524 0.013192
6.79706 10.34383 7.80374 -0.006703 -0.007061 -0.008339
6.79706 12.27730 6.43657 0.025119 0.001116 0.028938
8.73052 10.34383 9.17091 -0.008570 -0.008552 -0.002541
8.73052 12.27730 5.06940 0.000241 0.009135 0.008202
6.86157 18.07343 7.74055 -0.071757 0.059489 0.047810
6.75941 4.49073 6.44704 0.000954 -0.001529 -0.006157
8.78339 18.08982 9.15449 -0.034411 0.018916 -0.009307
8.69337 4.49071 5.05845 0.000060 -0.002378 -0.001428
6.79058 6.47008 7.78881 -0.002275 -0.004256 0.000913
6.82683 16.12014 6.40941 -0.001354 0.015895 0.014362
8.72372 6.47072 9.18427 -0.001571 -0.004372 -0.000582
8.75813 16.14452 5.03992 0.010299 -0.001820 -0.003772
6.79706 14.21076 7.80374 -0.009984 -0.053522 -0.033707
6.79706 8.41037 6.43657 0.007063 0.014733 -0.011093
8.73052 14.21076 9.17091 0.003427 -0.077010 -0.029233
8.73052 8.41037 5.06940 -0.004970 0.010270 0.019930
6.79706 10.34383 13.27241 -0.010350 -0.007794 -0.009120
6.79706 12.27730 11.90524 -0.001013 0.013973 0.000696
8.73052 10.34383 14.63958 -0.004473 -0.001484 -0.004480
8.73052 12.27730 10.53807 0.010600 -0.004108 -0.010987
6.80706 18.10535 13.27991 -0.024772 0.049954 -0.062731
6.75971 4.49035 11.91548 0.003745 -0.001855 -0.001769
8.75716 18.12831 14.63838 -0.008539 0.009816 -0.019144
8.69306 4.49292 10.52662 0.003264 -0.005492 0.003900
6.79365 6.46920 13.25771 -0.001295 -0.000806 0.000386
6.80725 16.14291 11.92306 -0.036834 -0.007047 -0.027031
8.72779 6.46960 14.65321 -0.001725 0.000193 -0.001245
8.74349 16.13865 10.52622 -0.009684 0.008599 0.011718
6.79706 14.21076 13.27241 0.042674 -0.063172 0.033566
6.79706 8.41037 11.90524 0.000309 0.013382 -0.020423
8.73052 14.21076 14.63958 -0.048490 -0.063626 -0.048490
8.73052 8.41037 10.53807 0.004698 0.013134 0.014932
8.41093 23.52652 9.28250 0.110289 -0.264333 -0.038263
7.09245 23.63636 6.41438 0.081675 -0.015259 -0.124823
5.41403 22.62576 8.94576 0.131094 0.151827 -0.017185
10.75257 19.41948 1.21549 -0.012408 0.006867 0.005202
10.55044 3.18738 2.05881 0.004516 -0.004282 -0.002203
1.07757 19.53224 4.58072 -0.038406 0.024605 -0.018520
0.88215 3.18556 14.91592 0.006008 -0.004977 -0.003825
10.83812 19.42553 6.72627 -0.014125 0.027320 0.034018
10.55014 3.18603 7.52817 0.006767 -0.008825 -0.004004
1.15427 19.41430 10.26008 -0.013806 -0.085618 0.023338
0.88326 3.18608 3.97800 0.005165 -0.008477 0.002906
10.79479 19.42416 12.17398 -0.017869 -0.000762 0.010751
10.54913 3.18464 12.99425 0.004754 -0.006729 0.003518
1.09044 19.42544 15.74337 -0.008797 0.008355 -0.003231
0.88229 3.18794 9.44643 0.006563 -0.011477 0.000185
3.04480 19.42453 1.21627 -0.012536 0.006346 0.002939
2.81652 3.18713 2.05897 0.004964 -0.003241 -0.002253
4.91020 19.43837 4.77295 -0.037202 0.020397 -0.006357
4.74948 3.18533 14.91604 0.006196 -0.005383 -0.003786
3.08606 19.47067 6.79969 -0.120871 -1.254993 -0.483110
2.81625 3.18709 7.52840 0.008077 -0.009365 -0.003478
5.02380 19.69032 9.89894 -0.211985 0.233848 0.089553
4.75039 3.18653 3.97780 0.006433 -0.011592 0.003271
3.06322 19.50098 12.36745 -0.070563 0.045914 0.044341
2.81587 3.18447 12.99396 0.005508 -0.006922 0.003101
4.99175 19.41483 15.75952 -0.004534 0.004558 0.003000
4.74935 3.18963 9.44555 0.008233 -0.017384 0.000349
6.91184 19.43518 1.24739 -0.017452 0.004604 0.012671
6.68388 3.18797 2.05928 0.005731 -0.005576 -0.002333
8.90230 19.42950 4.77002 -0.016981 -0.008040 -0.003079
8.61591 3.18607 14.91601 0.006185 -0.005194 -0.003354
6.92993 19.40261 6.66190 -0.016766 -0.005217 0.023568
6.68331 3.18668 7.52836 0.008684 -0.013079 -0.003293
8.81901 19.37400 10.27490 -0.050511 0.029485 -0.020817
8.61766 3.18678 3.97752 0.006476 -0.015344 0.004796
6.85126 19.41655 12.20182 -0.104049 0.064242 -0.063968
6.68252 3.18425 12.99347 0.004769 -0.005727 0.004300
8.82936 19.43981 15.71269 -0.009470 0.002866 0.001875
8.61600 3.18893 9.44553 0.007410 -0.017861 0.001371
6.86138 25.25114 6.07918 0.265236 0.104050 -0.102951
4.74351 23.57727 10.05877 -0.331994 0.379343 0.253214
8.18811 25.04370 9.82425 -0.322140 0.348284 0.110035
3.33153 21.47498 8.60994 -0.468411 1.516885 -0.590938
7.43704 22.76640 5.06483 -0.031147 -0.013583 -0.084927
9.83915 23.09160 9.97444 0.040689 -0.198139 0.052832
9.99728 19.48893 0.55867 0.004647 -0.010737 0.000383
11.30838 3.11923 2.71200 -0.005404 0.005321 -0.001718
0.52064 19.55480 5.39910 0.008575 -0.024707 -0.006831
1.63968 3.11638 14.26272 -0.004069 0.005309 0.000451
10.11226 19.47794 6.03721 0.026927 -0.009804 0.015759
11.30761 3.12007 8.18260 -0.007038 0.006801 -0.003788
0.41928 19.47646 10.94055 0.022351 -0.057606 0.001754
1.64085 3.11968 3.32396 -0.005577 0.004221 0.000915
10.03559 19.48048 11.52136 -0.007449 -0.028058 -0.004168
11.30672 3.11703 13.64768 -0.004307 0.004244 0.001509
0.33208 19.49098 16.39949 0.002119 -0.007879 -0.002777
1.64017 3.12158 8.79283 -0.005236 0.004049 -0.000261
2.28118 19.49938 0.56763 0.003502 -0.008469 -0.000732
3.57438 3.11899 2.71224 -0.005695 0.005423 -0.001942
4.11396 19.51646 5.37785 0.029990 -0.050248 0.023024
5.50688 3.11643 14.26265 -0.004542 0.005741 0.000741
3.06726 20.31479 7.27229 0.172831 0.721954 0.457040
3.57381 3.12204 8.18290 -0.007877 0.006210 -0.004221
3.50922 20.73628 9.22718 0.344311 -0.629607 0.874716
5.50791 3.12100 3.32352 -0.006114 0.003513 0.001128
2.47506 19.53144 11.57293 0.051422 -0.014656 -0.000469
3.57329 3.11731 13.64766 -0.004718 0.004187 0.001209
4.22549 19.49036 0.00088 0.006502 -0.007905 -0.004087
5.50742 3.12386 8.79191 -0.006698 0.003361 -0.000124
6.15452 19.48846 0.58672 0.006376 -0.009566 0.000981
7.44176 3.12083 2.71278 -0.006268 0.004366 -0.002313
8.13858 19.53168 5.41047 -0.004584 -0.039164 0.015777
9.37338 3.11699 14.26266 -0.004106 0.005236 0.000622
6.15301 19.46065 6.03223 0.019163 -0.019840 0.017455
7.44077 3.12248 8.18321 -0.007945 0.005184 -0.004573
8.04302 19.40503 10.91046 -0.017671 0.022287 -0.017813
9.37523 3.12198 3.32312 -0.006335 0.002458 0.000613
6.03507 19.59244 11.65619 -0.006737 -0.042936 -0.188572
7.43986 3.11681 13.64720 -0.004318 0.005224 0.001078
8.07647 19.50057 16.37215 0.004388 -0.006536 -0.002073
9.37424 3.12256 8.79223 -0.006264 0.002866 -0.000010
9.22752 23.27310 11.98101 -0.014840 -0.036796 -0.032384
10.73928 22.39051 11.66606 0.002596 -0.054046 0.085840
11.22119 24.61089 12.66920 0.015308 0.032862 -0.048554
10.32448 25.42819 11.34960 0.030756 -0.000899 0.017524
0.24080 24.55932 10.99162 0.005999 0.015878 0.035624
3.55866 25.11497 9.32735 -0.009253 0.052486 0.317734
2.70423 23.74592 10.07567 0.293910 0.531323 0.209577
2.61919 25.64976 11.62223 0.100444 0.050974 -0.011390
4.42118 25.69494 11.62761 -0.173260 0.034098 0.285241
3.53183 24.28390 12.32652 0.075353 0.219137 -0.225804
3.40428 23.91647 7.46696 0.042679 0.045640 0.077162
4.62927 25.15959 7.27357 0.068531 0.011668 -0.003865
3.06502 25.05800 5.33824 -0.010773 -0.028100 -0.010157
3.53753 23.37095 5.01413 0.000831 0.008365 -0.012535
4.71968 24.69682 4.82318 -0.036157 -0.001033 -0.021166
6.08948 22.01234 3.69088 -0.003000 0.006461 -0.021833
6.20543 23.79262 3.71997 0.051742 -0.065542 -0.057441
7.35744 22.81765 1.70908 0.030826 0.009080 -0.057038
8.45105 21.89649 2.77624 -0.032300 0.028393 0.003731
8.51676 23.68099 2.76520 -0.010833 -0.038590 -0.037563
1.31934 21.22963 9.15552 0.094331 -0.130423 0.142385
1.93460 22.85433 9.48141 -0.083986 -0.339356 0.179053
0.25568 22.85195 7.76409 0.400501 -0.215077 -0.170930
1.25976 21.77891 6.72585 -0.082431 -0.019908 -0.384979
1.80227 23.47395 7.11466 -0.299974 -0.352001 -0.169320
8.86005 25.85555 6.02829 -0.081553 0.055314 -0.203402
8.07870 25.66284 4.41709 0.011801 -0.067825 0.200891
8.35875 28.07334 4.95636 -0.052608 -0.061041 0.098793
7.43652 27.84389 6.48316 -0.033248 0.102391 -0.195113
6.62676 27.64851 4.88324 0.102787 0.030185 0.149007
6.85984 26.00999 8.50788 0.097516 -0.013457 0.144756
6.32137 25.86518 10.21477 0.078646 -0.029548 -0.092180
8.18927 27.38358 10.94144 -0.130304 0.061312 -0.171503
7.09423 28.16556 9.73793 0.116311 0.241688 0.053088
8.71175 27.53538 9.23456 -0.199784 0.118396 0.133433
8.96942 22.35714 7.27178 0.049956 -0.138032 -0.124721
9.38963 24.06539 7.09670 0.088632 0.015896 -0.029150
5.15426 22.19696 6.59443 -0.020632 -0.063527 -0.090446
7.46288 21.36317 9.50743 0.064314 -0.373149 0.044959
6.84627 22.35698 10.86461 0.016517 -0.148125 -0.070853
8.60975 23.37941 7.45572 -0.083514 -0.029366 0.133766
5.40089 23.11975 7.14826 -0.046007 0.003010 0.008588
7.02497 22.32735 9.77748 0.083468 -0.263526 -0.035521
10.14805 23.26920 11.37017 0.043032 -0.041841 -0.018023
10.92953 24.54854 11.60809 0.011267 -0.012563 0.026877
3.57638 24.39992 10.17237 -0.240543 -0.060200 -0.214923
3.53515 25.04660 11.52169 0.327433 0.223407 0.365579
4.29750 24.18276 6.89368 0.033127 -0.013207 -0.086009
3.88457 24.32843 5.43195 -0.044944 0.024383 -0.016339
6.79258 22.85785 3.78562 0.040941 -0.064414 -0.111506
7.84559 22.81085 2.69392 -0.051867 0.003128 0.023145
1.93072 22.04644 8.76354 -0.268054 -0.822701 -0.494563
1.29636 22.56263 7.48119 0.128758 0.219308 0.546851
7.92160 26.01544 5.45709 0.092068 0.002365 -0.044833
7.56298 27.48688 5.44621 -0.155184 0.001080 0.078541
7.19995 26.04100 9.56378 0.049743 0.055617 0.227411
7.83819 27.37360 9.89393 0.007682 0.007109 -0.167058
-----------------------------------------------------------------------------------
total drift: 0.189372 0.067533 -0.048251
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1553.1174044628 eV
energy without entropy= -1553.1301644562 energy(sigma->0) = -1553.12165779
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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 %