vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.05.19 17:02:30
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.77
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.922 0.341 0.140- 3 2.37 99 2.37 2 2.37 14 2.37
2 0.922 0.404 0.056- 1 2.37 13 2.37 4 2.37 100 2.37
3 0.089 0.341 0.223- 49 2.37 1 2.37 20 2.37 32 2.37
4 0.089 0.404 0.973- 50 2.37 35 2.37 47 2.37 2 2.37
5 0.924 0.595 0.137- 148 1.70 7 2.37 10 2.37 103 2.37
6 0.919 0.149 0.057- 149 1.69 8 2.38 104 2.38 9 2.39
7 0.090 0.597 0.220- 150 1.66 5 2.37 53 2.37 28 2.41
8 0.086 0.149 0.972- 151 1.69 6 2.38 54 2.38 43 2.39
9 0.921 0.214 0.139- 14 2.37 11 2.38 107 2.38 6 2.39
10 0.921 0.531 0.056- 13 2.36 5 2.37 108 2.37 12 2.37
11 0.088 0.214 0.224- 32 2.37 9 2.38 57 2.39 24 2.39
12 0.088 0.531 0.973- 47 2.36 10 2.37 58 2.38 39 2.38
13 0.922 0.468 0.140- 10 2.36 15 2.37 111 2.37 2 2.37
14 0.922 0.277 0.056- 9 2.37 1 2.37 16 2.37 112 2.37
15 0.089 0.468 0.223- 61 2.37 13 2.37 20 2.37 28 2.38
16 0.089 0.277 0.973- 43 2.37 62 2.37 35 2.37 14 2.37
17 0.922 0.341 0.473- 18 2.37 30 2.37 19 2.37 115 2.37
18 0.922 0.404 0.390- 20 2.37 116 2.37 17 2.37 29 2.37
19 0.089 0.341 0.556- 65 2.37 36 2.37 48 2.37 17 2.37
20 0.089 0.404 0.306- 66 2.37 18 2.37 3 2.37 15 2.37
21 0.928 0.595 0.473- 152 1.69 23 2.38 119 2.38 26 2.39
22 0.919 0.149 0.391- 153 1.69 120 2.38 24 2.38 25 2.39
23 0.095 0.595 0.557- 154 1.70 44 2.38 21 2.38 69 2.39
24 0.085 0.149 0.306- 155 1.69 70 2.38 22 2.38 11 2.39
25 0.921 0.214 0.472- 30 2.37 27 2.38 123 2.38 22 2.39
26 0.924 0.531 0.390- 29 2.36 28 2.38 124 2.38 21 2.39
27 0.088 0.214 0.557- 48 2.37 25 2.38 73 2.38 40 2.39
28 0.090 0.532 0.305- 15 2.38 26 2.38 74 2.38 7 2.41
29 0.922 0.468 0.473- 26 2.36 18 2.37 31 2.37 127 2.37
30 0.922 0.277 0.390- 25 2.37 32 2.37 128 2.37 17 2.37
31 0.089 0.468 0.556- 77 2.37 36 2.37 29 2.37 44 2.37
32 0.089 0.277 0.306- 11 2.37 78 2.37 30 2.37 3 2.37
33 0.922 0.341 0.806- 35 2.37 131 2.37 34 2.37 46 2.37
34 0.922 0.404 0.723- 36 2.37 132 2.37 33 2.37 45 2.37
35 0.089 0.341 0.890- 81 2.37 33 2.37 4 2.37 16 2.37
36 0.089 0.404 0.640- 82 2.37 34 2.37 19 2.37 31 2.37
37 0.926 0.596 0.806- 156 1.70 39 2.38 135 2.38 42 2.39
38 0.919 0.149 0.724- 157 1.69 40 2.38 136 2.38 41 2.39
39 0.091 0.596 0.892- 158 1.69 85 2.37 37 2.38 12 2.38
40 0.085 0.149 0.639- 159 1.70 38 2.38 86 2.38 27 2.39
41 0.922 0.214 0.806- 46 2.37 139 2.38 43 2.38 38 2.39
42 0.923 0.531 0.724- 45 2.36 44 2.38 140 2.38 37 2.39
43 0.088 0.214 0.891- 16 2.37 89 2.38 41 2.38 8 2.39
44 0.091 0.531 0.640- 31 2.37 23 2.38 42 2.38 90 2.39
45 0.922 0.468 0.806- 42 2.36 47 2.37 143 2.37 34 2.37
46 0.922 0.277 0.723- 41 2.37 48 2.37 144 2.37 33 2.37
47 0.089 0.468 0.890- 12 2.36 93 2.37 45 2.37 4 2.37
48 0.089 0.277 0.640- 27 2.37 94 2.37 46 2.37 19 2.37
49 0.255 0.341 0.140- 3 2.37 51 2.37 50 2.37 62 2.37
50 0.255 0.404 0.056- 4 2.37 49 2.37 61 2.37 52 2.37
51 0.422 0.341 0.223- 49 2.37 97 2.37 68 2.37 80 2.37
52 0.422 0.404 0.973- 83 2.37 95 2.37 50 2.37 98 2.37
53 0.257 0.596 0.137- 160 1.70 7 2.37 55 2.38 58 2.38
54 0.252 0.149 0.057- 161 1.69 56 2.38 8 2.38 57 2.39
55 0.423 0.596 0.223- 162 1.69 53 2.38 101 2.38 76 2.39
56 0.419 0.149 0.973- 163 1.69 54 2.38 102 2.38 91 2.39
57 0.255 0.214 0.139- 62 2.37 59 2.38 11 2.39 54 2.39
58 0.255 0.531 0.057- 61 2.36 60 2.37 53 2.38 12 2.38
59 0.421 0.214 0.224- 80 2.37 57 2.38 105 2.38 72 2.39
60 0.423 0.531 0.974- 95 2.36 87 2.37 58 2.37 106 2.38
61 0.255 0.468 0.140- 58 2.36 15 2.37 63 2.37 50 2.37
62 0.255 0.277 0.056- 57 2.37 16 2.37 49 2.37 64 2.37
63 0.422 0.468 0.223- 76 2.36 61 2.37 109 2.37 68 2.37
64 0.422 0.277 0.973- 91 2.37 83 2.37 62 2.37 110 2.37
65 0.255 0.341 0.473- 19 2.37 66 2.37 78 2.37 67 2.37
66 0.255 0.404 0.390- 20 2.37 68 2.37 65 2.37 77 2.37
67 0.422 0.341 0.556- 84 2.37 96 2.37 65 2.37 113 2.37
68 0.422 0.404 0.306- 66 2.37 114 2.37 51 2.37 63 2.37
69 0.263 0.595 0.474- 164 1.71 71 2.37 74 2.38 23 2.39
70 0.252 0.149 0.391- 165 1.69 24 2.38 72 2.38 73 2.39
71 0.432 0.602 0.555- 166 1.65 117 2.37 69 2.37 92 2.48
72 0.419 0.149 0.306- 167 1.69 118 2.38 70 2.38 59 2.39
73 0.255 0.214 0.472- 78 2.37 75 2.38 27 2.38 70 2.39
74 0.256 0.532 0.390- 69 2.38 77 2.38 76 2.38 28 2.38
75 0.421 0.214 0.557- 96 2.37 73 2.38 121 2.38 88 2.39
76 0.423 0.531 0.305- 63 2.36 122 2.38 74 2.38 55 2.39
77 0.255 0.468 0.473- 31 2.37 66 2.37 79 2.37 74 2.38
78 0.255 0.277 0.390- 73 2.37 32 2.37 80 2.37 65 2.37
79 0.422 0.468 0.556- 84 2.37 77 2.37 125 2.37 92 2.44
80 0.422 0.277 0.306- 59 2.37 78 2.37 126 2.37 51 2.37
81 0.255 0.341 0.806- 35 2.37 83 2.37 82 2.37 94 2.37
82 0.255 0.404 0.723- 36 2.37 84 2.37 81 2.37 93 2.37
83 0.422 0.341 0.890- 81 2.37 129 2.37 52 2.37 64 2.37
84 0.422 0.404 0.640- 82 2.37 130 2.37 67 2.37 79 2.37
85 0.259 0.596 0.809- 168 1.67 87 2.37 39 2.37 90 2.40
86 0.252 0.149 0.724- 169 1.69 88 2.38 40 2.38 89 2.39
87 0.425 0.595 0.893- 170 1.70 85 2.37 60 2.37 133 2.37
88 0.419 0.149 0.639- 171 1.70 86 2.38 134 2.38 75 2.39
89 0.255 0.214 0.806- 94 2.37 43 2.38 91 2.38 86 2.39
90 0.258 0.532 0.725- 93 2.37 44 2.39 92 2.39 85 2.40
91 0.422 0.214 0.891- 64 2.37 137 2.38 89 2.38 56 2.39
92 0.424 0.534 0.638- 138 2.38 90 2.39 79 2.44 71 2.48
93 0.255 0.468 0.806- 47 2.37 95 2.37 82 2.37 90 2.37
94 0.255 0.277 0.723- 89 2.37 48 2.37 96 2.37 81 2.37
95 0.422 0.468 0.890- 60 2.36 93 2.37 141 2.37 52 2.37
96 0.422 0.277 0.640- 75 2.37 94 2.37 142 2.37 67 2.37
97 0.589 0.341 0.140- 99 2.37 51 2.37 98 2.37 110 2.37
98 0.589 0.404 0.056- 100 2.37 97 2.37 109 2.37 52 2.37
99 0.755 0.341 0.223- 97 2.37 1 2.37 116 2.37 128 2.37
100 0.755 0.404 0.973- 98 2.37 131 2.37 143 2.37 2 2.37
101 0.591 0.597 0.140- 172 1.70 103 2.38 55 2.38 106 2.40
102 0.586 0.149 0.057- 173 1.69 104 2.38 56 2.38 105 2.39
103 0.760 0.596 0.223- 174 1.69 5 2.37 101 2.38 124 2.39
104 0.752 0.149 0.972- 175 1.69 102 2.38 6 2.38 139 2.39
105 0.588 0.214 0.139- 110 2.37 107 2.38 59 2.38 102 2.39
106 0.589 0.531 0.058- 109 2.36 60 2.38 108 2.39 101 2.40
107 0.755 0.214 0.224- 128 2.37 105 2.38 9 2.38 120 2.39
108 0.755 0.531 0.972- 143 2.36 10 2.37 106 2.39 135 2.39
109 0.589 0.468 0.140- 106 2.36 111 2.37 63 2.37 98 2.37
110 0.589 0.277 0.056- 105 2.37 112 2.37 97 2.37 64 2.37
111 0.755 0.468 0.223- 124 2.35 109 2.37 13 2.37 116 2.37
112 0.755 0.277 0.973- 139 2.37 110 2.37 131 2.37 14 2.37
113 0.589 0.341 0.473- 115 2.37 114 2.37 126 2.37 67 2.37
114 0.589 0.404 0.390- 116 2.37 68 2.37 113 2.37 125 2.37
115 0.755 0.341 0.556- 113 2.37 132 2.37 144 2.37 17 2.37
116 0.755 0.404 0.306- 114 2.37 18 2.37 99 2.37 111 2.37
117 0.595 0.595 0.469- 176 1.71 122 2.36 71 2.37 119 2.39
118 0.585 0.149 0.391- 177 1.70 72 2.38 120 2.38 121 2.39
119 0.760 0.594 0.555- 178 1.70 21 2.38 140 2.38 117 2.39
120 0.752 0.149 0.306- 179 1.69 22 2.38 118 2.38 107 2.39
121 0.588 0.214 0.472- 126 2.37 123 2.38 75 2.38 118 2.39
122 0.591 0.530 0.388- 125 2.36 117 2.36 124 2.37 76 2.38
123 0.755 0.214 0.557- 144 2.37 121 2.38 25 2.38 136 2.39
124 0.757 0.531 0.305- 111 2.35 122 2.37 26 2.38 103 2.39
125 0.589 0.468 0.473- 122 2.36 127 2.37 114 2.37 79 2.37
126 0.589 0.277 0.390- 121 2.37 128 2.37 80 2.37 113 2.37
127 0.755 0.468 0.556- 140 2.35 125 2.37 132 2.37 29 2.37
128 0.755 0.277 0.306- 107 2.37 126 2.37 30 2.37 99 2.37
129 0.589 0.341 0.806- 131 2.37 83 2.37 130 2.37 142 2.37
130 0.589 0.404 0.723- 132 2.37 84 2.37 129 2.37 141 2.37
131 0.755 0.341 0.890- 129 2.37 33 2.37 100 2.37 112 2.37
132 0.755 0.404 0.640- 130 2.37 34 2.37 115 2.37 127 2.37
133 0.590 0.595 0.808- 180 1.70 87 2.37 135 2.37 138 2.38
134 0.585 0.149 0.724- 181 1.69 136 2.38 88 2.38 137 2.39
135 0.758 0.596 0.890- 182 1.70 133 2.37 37 2.38 108 2.39
136 0.752 0.149 0.639- 183 1.70 134 2.38 38 2.38 123 2.39
137 0.588 0.214 0.806- 142 2.37 91 2.38 139 2.38 134 2.39
138 0.589 0.531 0.724- 141 2.36 92 2.38 133 2.38 140 2.39
139 0.755 0.214 0.891- 112 2.37 41 2.38 137 2.38 104 2.39
140 0.756 0.531 0.639- 127 2.35 119 2.38 42 2.38 138 2.39
141 0.589 0.468 0.806- 138 2.36 143 2.37 95 2.37 130 2.37
142 0.589 0.277 0.723- 137 2.37 144 2.37 96 2.37 129 2.37
143 0.755 0.468 0.890- 108 2.36 141 2.37 45 2.37 100 2.37
144 0.755 0.277 0.640- 123 2.37 142 2.37 46 2.37 115 2.37
145 0.725 0.770 0.577- 186 1.63 189 1.64 266 1.84 268 1.87
146 0.612 0.770 0.403- 188 1.65 184 1.67 266 1.86 267 1.93
147 0.473 0.732 0.557- 185 1.62 268 1.82 267 1.89
148 0.930 0.638 0.071- 190 1.00 5 1.70
149 0.912 0.106 0.123- 191 1.00 6 1.69
150 0.094 0.642 0.276- 192 0.99 7 1.66
151 0.079 0.106 0.907- 193 1.00 8 1.69
152 0.936 0.638 0.407- 194 1.00 21 1.69
153 0.912 0.106 0.456- 195 1.00 22 1.69
154 0.103 0.639 0.622- 196 1.00 23 1.70
155 0.079 0.106 0.240- 197 1.00 24 1.69
156 0.934 0.639 0.740- 198 1.00 37 1.70
157 0.912 0.106 0.790- 199 1.00 38 1.69
158 0.097 0.639 0.957- 200 1.01 39 1.69
159 0.079 0.106 0.573- 201 1.00 40 1.70
160 0.265 0.639 0.072- 202 1.00 53 1.70
161 0.245 0.106 0.123- 203 1.00 54 1.69
162 0.426 0.639 0.289- 204 1.01 55 1.69
163 0.412 0.106 0.907- 205 1.00 56 1.69
164 0.267 0.640 0.410- 206 0.98 69 1.71
165 0.245 0.106 0.456- 207 1.00 70 1.69
166 0.441 0.652 0.596- 71 1.65
167 0.412 0.106 0.240- 209 1.00 72 1.69
168 0.269 0.641 0.750- 210 0.99 85 1.67
169 0.245 0.106 0.790- 211 1.00 86 1.69
170 0.433 0.638 0.958- 212 1.01 87 1.70
171 0.412 0.106 0.573- 213 1.00 88 1.70
172 0.599 0.639 0.074- 214 1.01 101 1.70
173 0.579 0.106 0.123- 215 1.00 102 1.69
174 0.771 0.639 0.288- 216 1.00 103 1.69
175 0.745 0.106 0.907- 217 1.00 104 1.69
176 0.601 0.638 0.403- 218 1.00 117 1.71
177 0.579 0.106 0.456- 219 1.00 118 1.70
178 0.763 0.636 0.624- 220 1.00 119 1.70
179 0.746 0.106 0.240- 221 1.00 120 1.69
180 0.594 0.638 0.742- 222 0.99 133 1.70
181 0.579 0.106 0.790- 223 1.00 134 1.69
182 0.764 0.639 0.955- 224 1.00 135 1.70
183 0.745 0.106 0.573- 225 1.00 136 1.70
184 0.589 0.824 0.387- 279 1.45 146 1.67
185 0.401 0.762 0.621- 271 1.43 147 1.62
186 0.703 0.820 0.604- 281 1.43 145 1.63
187 0.237 0.705 0.509- 208 1.04 277 1.46
188 0.644 0.745 0.318- 275 1.43 146 1.65
189 0.849 0.757 0.620- 269 1.44 145 1.64
190 0.865 0.641 0.031- 148 1.00
191 0.977 0.104 0.163- 149 1.00
192 0.046 0.643 0.326- 150 0.99
193 0.144 0.104 0.867- 151 1.00
194 0.874 0.640 0.365- 152 1.00
195 0.977 0.104 0.496- 153 1.00
196 0.040 0.641 0.664- 154 1.00
197 0.144 0.104 0.200- 155 1.00
198 0.869 0.641 0.700- 156 1.00
199 0.977 0.104 0.829- 157 1.00
200 0.032 0.641 0.997- 158 1.01
201 0.144 0.104 0.533- 159 1.00
202 0.199 0.641 0.032- 160 1.00
203 0.311 0.104 0.163- 161 1.00
204 0.357 0.642 0.326- 162 1.01
205 0.477 0.104 0.867- 163 1.00
206 0.248 0.668 0.437- 164 0.98
207 0.311 0.104 0.496- 165 1.00
208 0.240 0.682 0.556- 187 1.04
209 0.477 0.104 0.200- 167 1.00
210 0.218 0.642 0.702- 168 0.99
211 0.311 0.104 0.829- 169 1.00
212 0.367 0.641 0.998- 170 1.01
213 0.477 0.104 0.533- 171 1.00
214 0.533 0.641 0.033- 172 1.01
215 0.644 0.104 0.163- 173 1.00
216 0.705 0.643 0.327- 174 1.00
217 0.811 0.104 0.867- 175 1.00
218 0.534 0.640 0.365- 176 1.00
219 0.644 0.104 0.496- 177 1.00
220 0.697 0.637 0.663- 178 1.00
221 0.811 0.104 0.200- 179 1.00
222 0.523 0.645 0.711- 180 0.99
223 0.644 0.104 0.829- 181 1.00
224 0.699 0.641 0.996- 182 1.00
225 0.811 0.104 0.533- 183 1.00
226 0.793 0.762 0.742- 269 1.11
227 0.928 0.736 0.723- 269 1.10
228 0.957 0.810 0.785- 270 1.10
229 0.876 0.835 0.705- 270 1.10
230 0.011 0.810 0.683- 270 1.10
231 0.278 0.805 0.576- 271 1.11
232 0.225 0.757 0.630- 271 1.10
233 0.203 0.824 0.717- 272 1.10
234 0.356 0.834 0.709- 272 1.11
235 0.302 0.786 0.761- 272 1.11
236 0.293 0.774 0.463- 273 1.09
237 0.395 0.816 0.458- 273 1.10
238 0.268 0.815 0.336- 274 1.10
239 0.313 0.761 0.312- 274 1.10
240 0.413 0.805 0.307- 274 1.10
241 0.530 0.725 0.228- 275 1.10
242 0.548 0.783 0.237- 275 1.11
243 0.650 0.753 0.114- 276 1.10
244 0.737 0.719 0.178- 276 1.10
245 0.750 0.777 0.184- 276 1.10
246 0.060 0.702 0.533- 277 1.10
247 0.126 0.754 0.556- 277 1.10
248 0.002 0.757 0.438- 278 1.11
249 0.088 0.717 0.385- 278 1.09
250 0.147 0.770 0.411- 278 1.11
251 0.756 0.849 0.398- 279 1.11
252 0.709 0.839 0.295- 279 1.11
253 0.712 0.919 0.325- 280 1.10
254 0.616 0.910 0.410- 280 1.10
255 0.568 0.901 0.307- 280 1.10
256 0.572 0.849 0.534- 281 1.11
257 0.536 0.838 0.639- 281 1.11
258 0.684 0.893 0.685- 282 1.10
259 0.577 0.917 0.619- 282 1.10
260 0.719 0.904 0.581- 282 1.11
261 0.772 0.728 0.457- 266 1.10
262 0.811 0.783 0.443- 266 1.10
263 0.450 0.721 0.410- 267 1.10
264 0.652 0.699 0.598- 268 1.09
265 0.589 0.733 0.675- 268 1.10
266 0.743 0.762 0.466- 261 1.10 262 1.10 145 1.84 146 1.86
267 0.467 0.750 0.447- 263 1.10 273 1.56 147 1.89 146 1.93
268 0.610 0.730 0.610- 264 1.09 265 1.10 147 1.82 145 1.87
269 0.873 0.764 0.705- 227 1.10 226 1.11 189 1.44 270 1.52
270 0.933 0.807 0.721- 229 1.10 230 1.10 228 1.10 269 1.52
271 0.292 0.783 0.630- 232 1.10 231 1.11 185 1.43 272 1.51
272 0.288 0.808 0.709- 233 1.10 234 1.11 235 1.11 271 1.51
273 0.370 0.785 0.431- 236 1.09 237 1.10 274 1.53 267 1.56
274 0.340 0.791 0.341- 240 1.10 239 1.10 238 1.10 273 1.53
275 0.594 0.751 0.239- 241 1.10 242 1.11 188 1.43 276 1.52
276 0.689 0.750 0.175- 243 1.10 244 1.10 245 1.10 275 1.52
277 0.124 0.726 0.513- 247 1.10 246 1.10 187 1.46 278 1.51
278 0.090 0.743 0.430- 249 1.09 250 1.11 248 1.11 277 1.51
279 0.682 0.851 0.356- 251 1.11 252 1.11 184 1.45 280 1.51
280 0.642 0.898 0.349- 253 1.10 254 1.10 255 1.10 279 1.51
281 0.606 0.849 0.597- 257 1.11 256 1.11 186 1.43 282 1.51
282 0.649 0.894 0.622- 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)
0.921970750 0.340760160 0.139805070
0.921970750 0.404219620 0.056471740
0.088637420 0.340760160 0.223138400
0.088637420 0.404219620 0.973138400
0.924034880 0.595307030 0.136585100
0.918872590 0.148632090 0.057176040
0.090091600 0.596886490 0.220487270
0.085515450 0.148598440 0.972497540
0.921228500 0.213591260 0.138991900
0.921376870 0.530604480 0.056239060
0.087882440 0.213576290 0.224076680
0.088399270 0.530907420 0.972545050
0.921970750 0.467679080 0.139805070
0.921970750 0.277300700 0.056471740
0.088637420 0.467679080 0.223138400
0.088637420 0.277300700 0.973138400
0.921970750 0.340760160 0.473138400
0.921970750 0.404219620 0.389805070
0.088637420 0.340760160 0.556471740
0.088637420 0.404219620 0.306471740
0.928310320 0.595499330 0.472604180
0.918696830 0.148597220 0.390545890
0.094648410 0.595060620 0.557480560
0.085382510 0.148600790 0.305848670
0.921403500 0.213586880 0.472265720
0.924039360 0.531048780 0.389965360
0.088013230 0.213603360 0.557339080
0.090272760 0.532209740 0.304593910
0.921970750 0.467679080 0.473138400
0.921970750 0.277300700 0.389805070
0.088637420 0.467679080 0.556471740
0.088637420 0.277300700 0.306471740
0.921970750 0.340760160 0.806471740
0.921970750 0.404219620 0.723138400
0.088637420 0.340760160 0.889805070
0.088637420 0.404219620 0.639805070
0.925702020 0.596035400 0.806042320
0.918629460 0.148625290 0.723837890
0.091315490 0.595827900 0.891711410
0.085274060 0.148686240 0.639175000
0.921684740 0.213567320 0.805659770
0.922987200 0.531204480 0.724071560
0.088378180 0.213566710 0.890728010
0.090705980 0.530981140 0.640286930
0.921970750 0.467679080 0.806471740
0.921970750 0.277300700 0.723138400
0.088637420 0.467679080 0.889805070
0.088637420 0.277300700 0.639805070
0.255304080 0.340760160 0.139805070
0.255304080 0.404219620 0.056471740
0.421970750 0.340760160 0.223138400
0.421970750 0.404219620 0.973138400
0.257370230 0.595867420 0.137432630
0.252197580 0.148610610 0.057176040
0.422740750 0.596347150 0.223053150
0.418844530 0.148590210 0.972504110
0.254554730 0.213581120 0.138963280
0.255383190 0.530880560 0.056997860
0.421181920 0.213584540 0.224072890
0.422737320 0.530594380 0.973697790
0.255304080 0.467679080 0.139805070
0.255304080 0.277300700 0.056471740
0.421970750 0.467679080 0.223138400
0.421970750 0.277300700 0.973138400
0.255304080 0.340760160 0.473138400
0.255304080 0.404219620 0.389805070
0.421970750 0.340760160 0.556471740
0.421970750 0.404219620 0.306471740
0.263375090 0.595489680 0.474180360
0.252013910 0.148614590 0.390525190
0.431871910 0.602203760 0.555063730
0.418720730 0.148617900 0.305850260
0.254701300 0.213595930 0.472269260
0.256398970 0.531866940 0.390231460
0.421391660 0.213636750 0.557258410
0.422813680 0.531382400 0.304949680
0.255304080 0.467679080 0.473138400
0.255304080 0.277300700 0.389805070
0.421970750 0.467679080 0.556471740
0.421970750 0.277300700 0.306471740
0.255304080 0.340760160 0.806471740
0.255304080 0.404219620 0.723138400
0.421970750 0.340760160 0.889805070
0.421970750 0.404219620 0.639805070
0.258709610 0.596282940 0.808709960
0.251960200 0.148633540 0.723836930
0.424519220 0.595260720 0.893140560
0.418612950 0.148741590 0.639170870
0.255013840 0.213565680 0.805670080
0.258159380 0.531907920 0.724693000
0.421706680 0.213557220 0.890742840
0.424168810 0.534415730 0.638127280
0.255304080 0.467679080 0.806471740
0.255304080 0.277300700 0.723138400
0.421970750 0.467679080 0.889805070
0.421970750 0.277300700 0.639805070
0.588637420 0.340760160 0.139805070
0.588637420 0.404219620 0.056471740
0.755304080 0.340760160 0.223138400
0.755304080 0.404219620 0.973138400
0.591237380 0.596531800 0.139924630
0.585535750 0.148637480 0.057176700
0.759690150 0.595962530 0.222817360
0.752181840 0.148614960 0.972499030
0.587890760 0.213598750 0.139013520
0.589248000 0.531391730 0.058162680
0.754553110 0.213587170 0.224092170
0.755035720 0.531178600 0.971994300
0.588637420 0.467679080 0.139805070
0.588637420 0.277300700 0.056471740
0.755304080 0.467679080 0.223138400
0.755304080 0.277300700 0.973138400
0.588637420 0.340760160 0.473138400
0.588637420 0.404219620 0.389805070
0.755304080 0.340760160 0.556471740
0.755304080 0.404219620 0.306471740
0.594501450 0.594510430 0.469007490
0.585350900 0.148620940 0.390539000
0.759941830 0.594473900 0.555439030
0.752062070 0.148623140 0.305869060
0.588109130 0.213595950 0.472245000
0.590971670 0.530275210 0.388211790
0.754718580 0.213617090 0.557329340
0.757487580 0.531097760 0.304759060
0.588637420 0.467679080 0.473138400
0.588637420 0.277300700 0.389805070
0.755304080 0.467679080 0.556471740
0.755304080 0.277300700 0.306471740
0.588637420 0.340760160 0.806471740
0.588637420 0.404219620 0.723138400
0.755304080 0.340760160 0.889805070
0.755304080 0.404219620 0.639805070
0.589676890 0.594952170 0.807713470
0.585314290 0.148629470 0.723832110
0.757977400 0.596095650 0.890018960
0.751952450 0.148708220 0.639153290
0.588313400 0.213560940 0.805652760
0.589068600 0.530986260 0.724042390
0.755031420 0.213574640 0.890707240
0.756267130 0.530732950 0.639298480
0.588637420 0.467679080 0.806471740
0.588637420 0.277300700 0.723138400
0.755304080 0.467679080 0.889805070
0.755304080 0.277300700 0.639805070
0.725070000 0.769572260 0.576781210
0.612166310 0.770460310 0.403018160
0.472671300 0.731785260 0.556897620
0.929788930 0.638466810 0.071379600
0.912119280 0.105850000 0.123020200
0.093644120 0.642418390 0.276099190
0.078709520 0.105800500 0.906700430
0.936218710 0.638399810 0.407342010
0.912096180 0.105809320 0.456409400
0.102709000 0.638806360 0.621947560
0.078800740 0.105826610 0.239992500
0.934012420 0.638689690 0.739544150
0.912007480 0.105785370 0.789560710
0.096941290 0.638848600 0.957031390
0.078704840 0.105892210 0.573311330
0.265300060 0.638773430 0.071684980
0.245452350 0.105838550 0.123030530
0.425660950 0.639195780 0.288884720
0.412075900 0.105790160 0.906708480
0.266665200 0.639684620 0.410092970
0.245421970 0.105846980 0.456426720
0.441177770 0.651692950 0.596081770
0.412154850 0.105843870 0.239987640
0.269033250 0.640924430 0.750481800
0.245394300 0.105776380 0.789532210
0.432971000 0.638417050 0.958140810
0.412047260 0.105969290 0.573250160
0.598561920 0.639169590 0.073663680
0.578823510 0.105867780 0.123047700
0.770797280 0.638956860 0.287713550
0.745363640 0.105817590 0.906702990
0.601395010 0.637798980 0.402835690
0.578768140 0.105845070 0.456436940
0.763267070 0.636314730 0.624399110
0.745507790 0.105854260 0.239976450
0.594174850 0.638152940 0.742217280
0.578693850 0.105767480 0.789512410
0.763813250 0.639216350 0.955295360
0.745366910 0.105920600 0.573266650
0.589202960 0.823817430 0.387157460
0.401247430 0.761752770 0.620917960
0.702854110 0.820275110 0.603653050
0.237202770 0.705425880 0.508789290
0.644318750 0.744876800 0.317656930
0.848811630 0.757451720 0.620039440
0.864604080 0.640861570 0.031432330
0.977456490 0.103594840 0.162826910
0.046153450 0.642758810 0.326259970
0.144011260 0.103511350 0.866893650
0.873816280 0.640070950 0.365125680
0.977409510 0.103613660 0.496273430
0.039750480 0.640768550 0.663829370
0.144110450 0.103617170 0.200137100
0.868564450 0.640526520 0.699791500
0.977313050 0.103532790 0.829384160
0.031535950 0.640946150 0.997039870
0.144053030 0.103671010 0.533494040
0.199466400 0.641291950 0.032191820
0.310783140 0.103587540 0.162842990
0.356752470 0.641915730 0.325740050
0.477366990 0.103513590 0.866886710
0.247554760 0.667551830 0.437154820
0.310745260 0.103675530 0.496292360
0.240237520 0.682394700 0.555623130
0.477458360 0.103655310 0.200120780
0.217714370 0.642154050 0.702456400
0.310679700 0.103535050 0.829374720
0.366985120 0.640923450 0.997680060
0.477421370 0.103752570 0.533439100
0.533283370 0.640976190 0.033437830
0.644154860 0.103639940 0.162871210
0.704982690 0.642527940 0.326737290
0.810663110 0.103532150 0.866886370
0.533958120 0.640020830 0.364873600
0.644086890 0.103689600 0.496316030
0.696562190 0.636991530 0.663289850
0.810813930 0.103683110 0.200104070
0.522991960 0.645245940 0.711450740
0.643978720 0.103524280 0.829355300
0.698931130 0.641244780 0.995515600
0.810743110 0.103691730 0.533469910
0.793071490 0.761736190 0.741950180
0.928302090 0.736171740 0.723444630
0.957122180 0.809654290 0.785284790
0.875712300 0.834834850 0.704986670
0.011010380 0.809718320 0.683047120
0.278006030 0.804760850 0.576218910
0.225467260 0.756992680 0.629913680
0.203307890 0.823651120 0.717110320
0.355575740 0.833788650 0.708816590
0.302482510 0.785706280 0.761384730
0.292501250 0.773820560 0.462744950
0.394791160 0.816499610 0.457866650
0.268190240 0.815045020 0.335736380
0.312917690 0.760543290 0.312483370
0.412879880 0.805093840 0.307334030
0.530458400 0.725114790 0.227984300
0.547987240 0.783120950 0.236670170
0.650434310 0.753197130 0.113664510
0.736578170 0.719042890 0.177747570
0.749943560 0.777323280 0.183981380
0.059917280 0.701657870 0.532658630
0.126187480 0.753620660 0.556274450
0.001551730 0.756750060 0.437600000
0.088129110 0.716896370 0.385019470
0.146865820 0.770473970 0.411325170
0.755890720 0.848717290 0.398422410
0.709082470 0.839095300 0.295147740
0.711791160 0.919100600 0.325300220
0.616250160 0.910372670 0.410091150
0.567906390 0.900790730 0.307126550
0.571873180 0.849366150 0.534145340
0.536306420 0.837937460 0.638545780
0.683733810 0.892984410 0.685090850
0.576677090 0.917158430 0.618987960
0.718869680 0.904233830 0.580870980
0.771960160 0.727881570 0.457395100
0.811128240 0.783494450 0.442657410
0.449601330 0.720616890 0.410213210
0.651592300 0.698719000 0.598009190
0.589199050 0.732778450 0.675144270
0.742994190 0.761883660 0.466162390
0.467331280 0.750229340 0.446730570
0.610469190 0.730253560 0.610057320
0.872791480 0.763741360 0.705183680
0.932617290 0.807259980 0.720533930
0.291741940 0.782951670 0.629695350
0.288313570 0.808049210 0.709088520
0.370394520 0.784664690 0.431288060
0.339863690 0.791478810 0.341428820
0.594199480 0.751392090 0.238678310
0.688701720 0.750158720 0.174710140
0.124192590 0.726186000 0.513102320
0.089543930 0.743310150 0.430154720
0.681584440 0.851030860 0.356039760
0.641796740 0.898252040 0.349317380
0.606177500 0.848987940 0.597243030
0.648849990 0.893934210 0.622444200
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
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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)
0.92197075 0.34076016 0.13980507
0.92197075 0.40421962 0.05647174
0.08863742 0.34076016 0.22313840
0.08863742 0.40421962 0.97313840
0.92403488 0.59530703 0.13658510
0.91887259 0.14863209 0.05717604
0.09009160 0.59688649 0.22048727
0.08551545 0.14859844 0.97249754
0.92122850 0.21359126 0.13899190
0.92137687 0.53060448 0.05623906
0.08788244 0.21357629 0.22407668
0.08839927 0.53090742 0.97254505
0.92197075 0.46767908 0.13980507
0.92197075 0.27730070 0.05647174
0.08863742 0.46767908 0.22313840
0.08863742 0.27730070 0.97313840
0.92197075 0.34076016 0.47313840
0.92197075 0.40421962 0.38980507
0.08863742 0.34076016 0.55647174
0.08863742 0.40421962 0.30647174
0.92831032 0.59549933 0.47260418
0.91869683 0.14859722 0.39054589
0.09464841 0.59506062 0.55748056
0.08538251 0.14860079 0.30584867
0.92140350 0.21358688 0.47226572
0.92403936 0.53104878 0.38996536
0.08801323 0.21360336 0.55733908
0.09027276 0.53220974 0.30459391
0.92197075 0.46767908 0.47313840
0.92197075 0.27730070 0.38980507
0.08863742 0.46767908 0.55647174
0.08863742 0.27730070 0.30647174
0.92197075 0.34076016 0.80647174
0.92197075 0.40421962 0.72313840
0.08863742 0.34076016 0.88980507
0.08863742 0.40421962 0.63980507
0.92570202 0.59603540 0.80604232
0.91862946 0.14862529 0.72383789
0.09131549 0.59582790 0.89171141
0.08527406 0.14868624 0.63917500
0.92168474 0.21356732 0.80565977
0.92298720 0.53120448 0.72407156
0.08837818 0.21356671 0.89072801
0.09070598 0.53098114 0.64028693
0.92197075 0.46767908 0.80647174
0.92197075 0.27730070 0.72313840
0.08863742 0.46767908 0.88980507
0.08863742 0.27730070 0.63980507
0.25530408 0.34076016 0.13980507
0.25530408 0.40421962 0.05647174
0.42197075 0.34076016 0.22313840
0.42197075 0.40421962 0.97313840
0.25737023 0.59586742 0.13743263
0.25219758 0.14861061 0.05717604
0.42274075 0.59634715 0.22305315
0.41884453 0.14859021 0.97250411
0.25455473 0.21358112 0.13896328
0.25538319 0.53088056 0.05699786
0.42118192 0.21358454 0.22407289
0.42273732 0.53059438 0.97369779
0.25530408 0.46767908 0.13980507
0.25530408 0.27730070 0.05647174
0.42197075 0.46767908 0.22313840
0.42197075 0.27730070 0.97313840
0.25530408 0.34076016 0.47313840
0.25530408 0.40421962 0.38980507
0.42197075 0.34076016 0.55647174
0.42197075 0.40421962 0.30647174
0.26337509 0.59548968 0.47418036
0.25201391 0.14861459 0.39052519
0.43187191 0.60220376 0.55506373
0.41872073 0.14861790 0.30585026
0.25470130 0.21359593 0.47226926
0.25639897 0.53186694 0.39023146
0.42139166 0.21363675 0.55725841
0.42281368 0.53138240 0.30494968
0.25530408 0.46767908 0.47313840
0.25530408 0.27730070 0.38980507
0.42197075 0.46767908 0.55647174
0.42197075 0.27730070 0.30647174
0.25530408 0.34076016 0.80647174
0.25530408 0.40421962 0.72313840
0.42197075 0.34076016 0.88980507
0.42197075 0.40421962 0.63980507
0.25870961 0.59628294 0.80870996
0.25196020 0.14863354 0.72383693
0.42451922 0.59526072 0.89314056
0.41861295 0.14874159 0.63917087
0.25501384 0.21356568 0.80567008
0.25815938 0.53190792 0.72469300
0.42170668 0.21355722 0.89074284
0.42416881 0.53441573 0.63812728
0.25530408 0.46767908 0.80647174
0.25530408 0.27730070 0.72313840
0.42197075 0.46767908 0.88980507
0.42197075 0.27730070 0.63980507
0.58863742 0.34076016 0.13980507
0.58863742 0.40421962 0.05647174
0.75530408 0.34076016 0.22313840
0.75530408 0.40421962 0.97313840
0.59123738 0.59653180 0.13992463
0.58553575 0.14863748 0.05717670
0.75969015 0.59596253 0.22281736
0.75218184 0.14861496 0.97249903
0.58789076 0.21359875 0.13901352
0.58924800 0.53139173 0.05816268
0.75455311 0.21358717 0.22409217
0.75503572 0.53117860 0.97199430
0.58863742 0.46767908 0.13980507
0.58863742 0.27730070 0.05647174
0.75530408 0.46767908 0.22313840
0.75530408 0.27730070 0.97313840
0.58863742 0.34076016 0.47313840
0.58863742 0.40421962 0.38980507
0.75530408 0.34076016 0.55647174
0.75530408 0.40421962 0.30647174
0.59450145 0.59451043 0.46900749
0.58535090 0.14862094 0.39053900
0.75994183 0.59447390 0.55543903
0.75206207 0.14862314 0.30586906
0.58810913 0.21359595 0.47224500
0.59097167 0.53027521 0.38821179
0.75471858 0.21361709 0.55732934
0.75748758 0.53109776 0.30475906
0.58863742 0.46767908 0.47313840
0.58863742 0.27730070 0.38980507
0.75530408 0.46767908 0.55647174
0.75530408 0.27730070 0.30647174
0.58863742 0.34076016 0.80647174
0.58863742 0.40421962 0.72313840
0.75530408 0.34076016 0.88980507
0.75530408 0.40421962 0.63980507
0.58967689 0.59495217 0.80771347
0.58531429 0.14862947 0.72383211
0.75797740 0.59609565 0.89001896
0.75195245 0.14870822 0.63915329
0.58831340 0.21356094 0.80565276
0.58906860 0.53098626 0.72404239
0.75503142 0.21357464 0.89070724
0.75626713 0.53073295 0.63929848
0.58863742 0.46767908 0.80647174
0.58863742 0.27730070 0.72313840
0.75530408 0.46767908 0.88980507
0.75530408 0.27730070 0.63980507
0.72507000 0.76957226 0.57678121
0.61216631 0.77046031 0.40301816
0.47267130 0.73178526 0.55689762
0.92978893 0.63846681 0.07137960
0.91211928 0.10585000 0.12302020
0.09364412 0.64241839 0.27609919
0.07870952 0.10580050 0.90670043
0.93621871 0.63839981 0.40734201
0.91209618 0.10580932 0.45640940
0.10270900 0.63880636 0.62194756
0.07880074 0.10582661 0.23999250
0.93401242 0.63868969 0.73954415
0.91200748 0.10578537 0.78956071
0.09694129 0.63884860 0.95703139
0.07870484 0.10589221 0.57331133
0.26530006 0.63877343 0.07168498
0.24545235 0.10583855 0.12303053
0.42566095 0.63919578 0.28888472
0.41207590 0.10579016 0.90670848
0.26666520 0.63968462 0.41009297
0.24542197 0.10584698 0.45642672
0.44117777 0.65169295 0.59608177
0.41215485 0.10584387 0.23998764
0.26903325 0.64092443 0.75048180
0.24539430 0.10577638 0.78953221
0.43297100 0.63841705 0.95814081
0.41204726 0.10596929 0.57325016
0.59856192 0.63916959 0.07366368
0.57882351 0.10586778 0.12304770
0.77079728 0.63895686 0.28771355
0.74536364 0.10581759 0.90670299
0.60139501 0.63779898 0.40283569
0.57876814 0.10584507 0.45643694
0.76326707 0.63631473 0.62439911
0.74550779 0.10585426 0.23997645
0.59417485 0.63815294 0.74221728
0.57869385 0.10576748 0.78951241
0.76381325 0.63921635 0.95529536
0.74536691 0.10592060 0.57326665
0.58920296 0.82381743 0.38715746
0.40124743 0.76175277 0.62091796
0.70285411 0.82027511 0.60365305
0.23720277 0.70542588 0.50878929
0.64431875 0.74487680 0.31765693
0.84881163 0.75745172 0.62003944
0.86460408 0.64086157 0.03143233
0.97745649 0.10359484 0.16282691
0.04615345 0.64275881 0.32625997
0.14401126 0.10351135 0.86689365
0.87381628 0.64007095 0.36512568
0.97740951 0.10361366 0.49627343
0.03975048 0.64076855 0.66382937
0.14411045 0.10361717 0.20013710
0.86856445 0.64052652 0.69979150
0.97731305 0.10353279 0.82938416
0.03153595 0.64094615 0.99703987
0.14405303 0.10367101 0.53349404
0.19946640 0.64129195 0.03219182
0.31078314 0.10358754 0.16284299
0.35675247 0.64191573 0.32574005
0.47736699 0.10351359 0.86688671
0.24755476 0.66755183 0.43715482
0.31074526 0.10367553 0.49629236
0.24023752 0.68239470 0.55562313
0.47745836 0.10365531 0.20012078
0.21771437 0.64215405 0.70245640
0.31067970 0.10353505 0.82937472
0.36698512 0.64092345 0.99768006
0.47742137 0.10375257 0.53343910
0.53328337 0.64097619 0.03343783
0.64415486 0.10363994 0.16287121
0.70498269 0.64252794 0.32673729
0.81066311 0.10353215 0.86688637
0.53395812 0.64002083 0.36487360
0.64408689 0.10368960 0.49631603
0.69656219 0.63699153 0.66328985
0.81081393 0.10368311 0.20010407
0.52299196 0.64524594 0.71145074
0.64397872 0.10352428 0.82935530
0.69893113 0.64124478 0.99551560
0.81074311 0.10369173 0.53346991
0.79307149 0.76173619 0.74195018
0.92830209 0.73617174 0.72344463
0.95712218 0.80965429 0.78528479
0.87571230 0.83483485 0.70498667
0.01101038 0.80971832 0.68304712
0.27800603 0.80476085 0.57621891
0.22546726 0.75699268 0.62991368
0.20330789 0.82365112 0.71711032
0.35557574 0.83378865 0.70881659
0.30248251 0.78570628 0.76138473
0.29250125 0.77382056 0.46274495
0.39479116 0.81649961 0.45786665
0.26819024 0.81504502 0.33573638
0.31291769 0.76054329 0.31248337
0.41287988 0.80509384 0.30733403
0.53045840 0.72511479 0.22798430
0.54798724 0.78312095 0.23667017
0.65043431 0.75319713 0.11366451
0.73657817 0.71904289 0.17774757
0.74994356 0.77732328 0.18398138
0.05991728 0.70165787 0.53265863
0.12618748 0.75362066 0.55627445
0.00155173 0.75675006 0.43760000
0.08812911 0.71689637 0.38501947
0.14686582 0.77047397 0.41132517
0.75589072 0.84871729 0.39842241
0.70908247 0.83909530 0.29514774
0.71179116 0.91910060 0.32530022
0.61625016 0.91037267 0.41009115
0.56790639 0.90079073 0.30712655
0.57187318 0.84936615 0.53414534
0.53630642 0.83793746 0.63854578
0.68373381 0.89298441 0.68509085
0.57667709 0.91715843 0.61898796
0.71886968 0.90423383 0.58087098
0.77196016 0.72788157 0.45739510
0.81112824 0.78349445 0.44265741
0.44960133 0.72061689 0.41021321
0.65159230 0.69871900 0.59800919
0.58919905 0.73277845 0.67514427
0.74299419 0.76188366 0.46616239
0.46733128 0.75022934 0.44673057
0.61046919 0.73025356 0.61005732
0.87279148 0.76374136 0.70518368
0.93261729 0.80725998 0.72053393
0.29174194 0.78295167 0.62969535
0.28831357 0.80804921 0.70908852
0.37039452 0.78466469 0.43128806
0.33986369 0.79147881 0.34142882
0.59419948 0.75139209 0.23867831
0.68870172 0.75015872 0.17471014
0.12419259 0.72618600 0.51310232
0.08954393 0.74331015 0.43015472
0.68158444 0.85103086 0.35603976
0.64179674 0.89825204 0.34931738
0.60617750 0.84898794 0.59724303
0.64884999 0.89393421 0.62244420
position of ions in cartesian coordinates (Angst):
10.69558906 10.38218514 2.29364338
10.69558906 12.31565020 0.92647593
1.02826410 10.38218514 3.66081082
1.02826410 12.31565020 15.96531832
10.71953460 18.13764790 2.24081652
10.65964795 4.52848090 0.93803068
1.04513373 18.18577045 3.61731636
0.99204678 4.52745566 15.95480437
10.68697837 6.50763870 2.28030250
10.68869958 16.16630873 0.92265858
1.01950573 6.50718260 3.67620425
1.02550137 16.17553862 15.95558382
10.69558906 14.24911526 2.29364338
10.69558906 8.44872008 0.92647593
1.02826410 14.24911526 3.66081082
1.02826410 8.44872008 15.96531832
10.69558906 10.38218514 7.76231332
10.69558906 12.31565020 6.39514588
1.02826410 10.38218514 9.12948093
1.02826410 12.31565020 5.02797843
10.76913308 18.14350685 7.75354890
10.65760900 4.52741849 6.40729978
1.09799633 18.13014035 9.14603164
0.99050457 4.52752726 5.01775634
10.68900851 6.50750526 7.74799612
10.71958657 16.17984554 6.39777560
1.02102300 6.50800736 9.14371052
1.04723533 16.21521734 4.99717073
10.69558906 14.24911526 7.76231332
10.69558906 8.44872008 6.39514588
1.02826410 14.24911526 9.12948093
1.02826410 8.44872008 5.02797843
10.69558906 10.38218514 13.23098343
10.69558906 12.31565020 11.86381582
1.02826410 10.38218514 14.59815088
1.02826410 12.31565020 10.49664838
10.73887474 18.15983968 13.22393836
10.65682745 4.52827372 11.87529166
1.05933182 18.15351763 14.62942631
0.98924646 4.53013073 10.48631144
10.69227111 6.50690931 13.21766224
10.70738068 16.18458936 11.87912525
1.02525671 6.50689072 14.61329264
1.05226103 16.17778470 10.50455378
10.69558906 14.24911526 13.23098343
10.69558906 8.44872008 11.86381582
1.02826410 14.24911526 14.59815088
1.02826410 8.44872008 10.49664838
2.96172902 10.38218514 2.29364338
2.96172902 12.31565020 0.92647593
4.89519406 10.38218514 3.66081082
4.89519406 12.31565020 15.96531832
2.98569799 18.15472171 2.25472110
2.92569116 4.52782645 0.93803068
4.90412667 18.16933799 3.65941221
4.85892744 4.52720491 15.95491215
2.95303597 6.50732976 2.27983296
2.96264676 16.17472026 0.93510746
4.88604301 6.50743396 3.67614207
4.90408687 16.16600100 15.97449568
2.96172902 14.24911526 2.29364338
2.96172902 8.44872008 0.92647593
4.89519406 14.24911526 3.66081082
4.89519406 8.44872008 15.96531832
2.96172902 10.38218514 7.76231332
2.96172902 12.31565020 6.39514588
4.89519406 10.38218514 9.12948093
4.89519406 12.31565020 5.02797843
3.05535911 18.14321283 7.77940773
2.92356045 4.52794772 6.40696017
5.01005533 18.34777554 9.10638111
4.85749126 4.52804856 5.01778242
2.95473629 6.50778099 7.74805420
2.97443061 16.20477301 6.40214124
4.88847616 6.50902468 9.14238705
4.90497271 16.19001018 5.00300750
2.96172902 14.24911526 7.76231332
2.96172902 8.44872008 6.39514588
4.89519406 14.24911526 9.12948093
4.89519406 8.44872008 5.02797843
2.96172902 10.38218514 13.23098343
2.96172902 12.31565020 11.86381582
4.89519406 10.38218514 14.59815088
4.89519406 12.31565020 10.49664838
3.00123586 18.16738166 13.26770369
2.92293737 4.52852508 11.87527591
4.92475832 18.13623694 14.65287296
4.85624092 4.53181712 10.48624368
2.95836200 6.50685934 13.21783139
2.99485275 16.20602157 11.88932060
4.89213064 6.50660158 14.61353594
4.92069329 16.28242883 10.46912254
2.96172902 14.24911526 13.23098343
2.96172902 8.44872008 11.86381582
4.89519406 14.24911526 14.59815088
4.89519406 8.44872008 10.49664838
6.82865910 10.38218514 2.29364338
6.82865910 12.31565020 0.92647593
8.76212402 10.38218514 3.66081082
8.76212402 12.31565020 15.96531832
6.85882069 18.17496385 2.29560488
6.79267727 4.52864512 0.93804151
8.81300590 18.15761949 3.65554384
8.72590357 4.52795899 15.95482881
6.81999725 6.50786691 2.28065720
6.83574231 16.19029444 0.95421751
8.75341217 6.50751409 3.67645838
8.75901083 16.18380085 15.94654821
6.82865910 14.24911526 2.29364338
6.82865910 8.44872008 0.92647593
8.76212402 14.24911526 3.66081082
8.76212402 8.44872008 15.96531832
6.82865910 10.38218514 7.76231332
6.82865910 12.31565020 6.39514588
8.76212402 10.38218514 9.12948093
8.76212402 12.31565020 5.02797843
6.89668648 18.11337732 7.69454157
6.79053287 4.52814119 6.40718674
8.81592558 18.11226433 9.11253828
8.72451414 4.52820822 5.01809086
6.82253051 6.50778160 7.74765619
6.85573824 16.15627662 6.36900651
8.75533176 6.50842569 9.14355073
8.78745434 16.18133784 4.99988019
6.82865910 14.24911526 7.76231332
6.82865910 8.44872008 6.39514588
8.76212402 14.24911526 9.12948093
8.76212402 8.44872008 5.02797843
6.82865910 10.38218514 13.23098343
6.82865910 12.31565020 11.86381582
8.76212402 10.38218514 14.59815088
8.76212402 12.31565020 10.49664838
6.84071777 18.12683613 13.25135527
6.79010816 4.52840108 11.87519683
8.79313664 18.16167536 14.60165996
8.72324246 4.53080041 10.48595527
6.82490021 6.50671492 13.21754724
6.83366112 16.17794069 11.87864669
8.75896095 6.50713233 14.61295189
8.77329616 16.17022292 10.48833726
6.82865910 14.24911526 13.23098343
6.82865910 8.44872008 11.86381582
8.76212402 14.24911526 14.59815088
8.76212402 8.44872008 10.49664838
8.41138481 23.44711214 9.46267830
7.10161281 23.47416900 6.61191996
5.48336049 22.29582840 9.13646792
10.78628612 19.45262800 1.17105443
10.58130422 3.22500816 2.01827063
1.08634577 19.57302363 4.52968607
0.91309261 3.22350001 14.87533632
10.86087665 19.45058666 6.68285709
10.58103624 3.22376874 7.48785718
1.19150554 19.46297331 10.20367789
0.91415084 3.22429552 3.93731935
10.83528194 19.45941864 12.13296872
10.58000725 3.22303903 12.95354090
1.12459555 19.46426027 15.70106655
0.91303832 3.22629420 9.40575141
3.07769028 19.46197001 1.17606450
2.84744117 3.22465931 2.01844011
4.93800329 19.47483805 4.73944561
4.78040598 3.22318497 14.87546839
3.09352699 19.48973189 6.72798937
2.84708874 3.22491615 7.48814133
5.11801066 19.85559833 9.77932348
4.78132186 3.22482139 3.93723962
3.12099824 19.52750607 12.31241192
2.84676774 3.22276513 12.95307333
5.02280565 19.45111192 15.71926771
4.78007373 3.22864266 9.40474786
6.94379114 19.47404010 1.20852707
6.71480999 3.22554988 2.01872180
8.94185738 19.46755870 4.72023138
8.64680706 3.22402070 14.87537832
6.97665722 19.43228074 6.60892636
6.71416765 3.22485796 7.48830900
8.85450099 19.38705903 10.24389804
8.64847932 3.22513795 3.93705604
6.89289766 19.44306509 12.17682412
6.71330583 3.22249397 12.95274849
8.86083711 19.47546477 15.67258523
8.64684500 3.22715918 9.40501839
6.83521981 25.09983879 6.35170916
4.65478717 23.20887011 10.18678626
8.15366293 24.99191237 9.90353797
2.75173952 21.49271819 8.34720218
7.47460651 22.69469778 5.21148277
9.84688547 23.07782692 10.17237325
10.03009037 19.52559087 0.51567912
11.33926747 3.15629858 2.67133991
0.53541648 19.58339545 5.35262433
1.67064438 3.15375483 14.22226589
10.13695916 19.50150248 5.99025556
11.33872247 3.15687198 8.14186686
0.46113697 19.52275677 10.89079128
1.67179507 3.15697892 3.28345126
10.07603379 19.51538266 11.48078635
11.33760346 3.15440806 13.60688482
0.36584193 19.52816783 16.35744608
1.67112895 3.15861930 8.75250856
2.31396782 19.53870357 0.52813932
3.60532994 3.15607616 2.67160372
4.13861049 19.55770873 5.34409452
5.53783420 3.15382308 14.22215203
2.87183078 20.33878224 7.17196635
3.60489050 3.15875702 8.14217742
2.78694502 20.79101065 9.11555863
5.53889417 3.15814096 3.28318352
2.52565869 19.56496979 11.52450672
3.60412996 3.15447691 13.60672995
4.25731731 19.52747622 16.36794904
5.53846505 3.16110425 8.75160721
6.18650839 19.52908308 0.54858137
7.47270526 3.15767267 2.67206670
8.17835614 19.57636137 5.36045525
9.40433250 3.15438856 14.22214646
6.19433602 19.49997544 5.98611993
7.47191675 3.15918570 8.14256575
8.08067169 19.40767958 10.88193991
9.40608213 3.15898796 3.28290937
6.06711990 19.65917263 11.67206795
7.47066190 3.15414878 13.60641135
8.10815326 19.53726641 16.33243889
9.40526056 3.15925060 8.75211268
9.20025581 23.20836495 12.17244207
10.76903760 22.42947445 11.86883983
11.10337341 24.66832020 12.88339012
10.15895449 25.43551446 11.56601836
0.12772911 24.67027105 11.20607788
3.22508957 24.51922824 9.45345320
2.61559834 23.06384102 10.33437013
2.35853214 25.09477170 11.76491908
4.12495949 25.40363913 11.62885206
3.50903608 23.93867894 12.49128549
3.39324558 23.57654815 7.59179828
4.57988934 24.87688150 7.51176484
3.11121865 24.83256346 5.50809441
3.63009241 23.17202001 5.12660529
4.78973278 24.52937369 5.04212517
6.15373650 22.09259439 3.74031271
6.35708489 23.85990983 3.88281318
7.54555184 22.94819926 1.86478109
8.54488867 21.90759744 2.91612841
8.69993775 23.68326804 3.01840036
0.69508778 21.37791552 8.73880281
1.46387446 22.96110326 9.12624419
0.01800129 23.05644894 7.17926998
1.02236730 21.84219787 6.31663328
1.70375954 23.47458519 6.74820485
8.76892951 25.85848075 6.53652204
8.22591683 25.56532065 4.84219677
8.25733977 28.00289973 5.33687866
7.14898869 27.73697961 6.72795951
6.58816277 27.44503974 5.03872125
6.63418067 25.87825004 8.76319379
6.22157815 25.53004391 10.47598845
7.93185235 27.20719897 11.23960734
6.68990982 27.94372624 10.15512266
8.33945620 27.54994315 9.52977511
8.95534770 22.17689187 7.50402858
9.40972838 23.87128952 7.26224190
5.21573061 21.95555363 6.72996203
7.55898544 21.28837485 9.81094475
6.83517445 22.32608864 11.07642365
8.61931957 23.21285803 7.64786483
5.42141204 22.85777747 7.32906620
7.08192487 22.24916100 10.00860649
10.12507067 23.26945791 11.56925051
10.81909733 24.59537104 11.82108686
3.38443698 23.85475226 10.33078821
3.34466518 24.61941708 11.63331335
4.29686904 23.90694407 7.07571623
3.94268730 24.11455477 5.60148464
6.89318339 22.89320381 3.91575874
7.98948403 22.85562584 2.86629630
1.44073216 22.12523172 8.41796179
1.03878033 22.64696552 7.05712264
7.90691796 25.92896995 5.84119186
7.44534920 27.36769164 5.73090443
7.03213788 25.86672684 9.79837512
7.52717248 27.23613721 10.21182577
--------------------------------------------------------------------------------------------------------
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 1020870. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 24926. 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 1339
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) : 0.4712160E+04 (-0.3418378E+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 = 29925.80503317
-Hartree energ DENC = -64575.35662268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.89658362
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = 0.00025439
eigenvalues EBANDS = -562.40793841
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4712.15957251 eV
energy without entropy = 4712.15931813 energy(sigma->0) = 4712.15948772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3180
total energy-change (2. order) :-0.5601017E+04 (-0.5353391E+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 = 29925.80503317
-Hartree energ DENC = -64575.35662268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.89658362
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = 0.01416438
eigenvalues EBANDS = -6163.43912648
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -888.85770555 eV
energy without entropy = -888.87186993 energy(sigma->0) = -888.86242701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3009
total energy-change (2. order) :-0.7309055E+03 (-0.7224921E+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 = 29925.80503317
-Hartree energ DENC = -64575.35662268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.89658362
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = 0.01306692
eigenvalues EBANDS = -6894.34350192
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1619.76317846 eV
energy without entropy = -1619.77624538 energy(sigma->0) = -1619.76753410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) :-0.3271496E+02 (-0.3258770E+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 = 29925.80503317
-Hartree energ DENC = -64575.35662268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.89658362
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = 0.01301329
eigenvalues EBANDS = -6927.05840661
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1652.47813677 eV
energy without entropy = -1652.49115007 energy(sigma->0) = -1652.48247454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3459
total energy-change (2. order) :-0.1234926E+01 (-0.1234164E+01)
number of electron 983.9999817 magnetization
augmentation part 2.5093434 magnetization
Broyden mixing:
rms(total) = 0.70714E+01 rms(broyden)= 0.70667E+01
rms(prec ) = 0.72776E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29925.80503317
-Hartree energ DENC = -64575.35662268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.89658362
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = 0.01301434
eigenvalues EBANDS = -6928.29333373
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1653.71306285 eV
energy without entropy = -1653.72607719 energy(sigma->0) = -1653.71740096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3306
total energy-change (2. order) : 0.9410667E+02 (-0.3292487E+02)
number of electron 983.9999880 magnetization
augmentation part -1.8220743 magnetization
Broyden mixing:
rms(total) = 0.42007E+01 rms(broyden)= 0.41995E+01
rms(prec ) = 0.42496E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1629
1.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29925.80503317
-Hartree energ DENC = -65648.73728477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.24797600
PAW double counting = 50891.80638159 -48412.50052610
entropy T*S EENTRO = 0.01430414
eigenvalues EBANDS = -5815.15088515
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1559.60638865 eV
energy without entropy = -1559.62069279 energy(sigma->0) = -1559.61115669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2775
total energy-change (2. order) : 0.3447173E+01 (-0.6625974E+01)
number of electron 983.9999889 magnetization
augmentation part -3.6360480 magnetization
Broyden mixing:
rms(total) = 0.18434E+01 rms(broyden)= 0.18429E+01
rms(prec ) = 0.18786E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2716
1.2716 1.2716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29925.80503317
-Hartree energ DENC = -65984.98843308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.84212755
PAW double counting = 77703.25139796 -75228.31961896
entropy T*S EENTRO = 0.01300873
eigenvalues EBANDS = -5497.67134306
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1556.15921521 eV
energy without entropy = -1556.17222394 energy(sigma->0) = -1556.16355145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3324
total energy-change (2. order) : 0.2257169E+01 (-0.1140034E+01)
number of electron 983.9999876 magnetization
augmentation part -2.8693768 magnetization
Broyden mixing:
rms(total) = 0.76971E+00 rms(broyden)= 0.76953E+00
rms(prec ) = 0.79109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4697
2.2727 1.0683 1.0683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29925.80503317
-Hartree energ DENC = -66056.36106001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.47470349
PAW double counting = 87767.30916834 -85292.44553416
entropy T*S EENTRO = 0.01260137
eigenvalues EBANDS = -5431.60557104
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.90204636 eV
energy without entropy = -1553.91464773 energy(sigma->0) = -1553.90624682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3324
total energy-change (2. order) : 0.5227888E+00 (-0.3661974E+00)
number of electron 983.9999879 magnetization
augmentation part -2.7523414 magnetization
Broyden mixing:
rms(total) = 0.22656E+00 rms(broyden)= 0.22642E+00
rms(prec ) = 0.23806E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3680
2.4177 1.0769 1.0769 0.9003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29925.80503317
-Hartree energ DENC = -66253.94015112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.55880730
PAW double counting = 95655.59324313 -93182.77171376
entropy T*S EENTRO = 0.01314429
eigenvalues EBANDS = -5246.54623306
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.37925758 eV
energy without entropy = -1553.39240188 energy(sigma->0) = -1553.38363902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2973
total energy-change (2. order) : 0.2302654E-01 (-0.7673859E-01)
number of electron 983.9999881 magnetization
augmentation part -2.9307659 magnetization
Broyden mixing:
rms(total) = 0.13801E+00 rms(broyden)= 0.13794E+00
rms(prec ) = 0.14658E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3842
2.3369 1.5708 1.0200 0.9966 0.9966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29925.80503317
-Hartree energ DENC = -66298.39782219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.82577647
PAW double counting = 96805.53157165 -94332.72126915
entropy T*S EENTRO = 0.01298858
eigenvalues EBANDS = -5204.32112205
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.35623105 eV
energy without entropy = -1553.36921963 energy(sigma->0) = -1553.36056058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3009
total energy-change (2. order) : 0.8822289E-03 (-0.2745776E-01)
number of electron 983.9999880 magnetization
augmentation part -2.9123265 magnetization
Broyden mixing:
rms(total) = 0.67696E-01 rms(broyden)= 0.67628E-01
rms(prec ) = 0.76265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3248
2.4669 1.3690 1.1327 1.0442 0.9679 0.9679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29925.80503317
-Hartree energ DENC = -66315.11358687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.68216698
PAW double counting = 96180.67739184 -93707.35988031
entropy T*S EENTRO = 0.01291173
eigenvalues EBANDS = -5187.96799784
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.35534882 eV
energy without entropy = -1553.36826055 energy(sigma->0) = -1553.35965273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3495
total energy-change (2. order) : 0.6664406E-02 (-0.4421125E-02)
number of electron 983.9999880 magnetization
augmentation part -2.8976714 magnetization
Broyden mixing:
rms(total) = 0.42804E-01 rms(broyden)= 0.42795E-01
rms(prec ) = 0.51076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4043
2.3105 2.3105 1.0821 1.1132 1.1132 0.9503 0.9503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29925.80503317
-Hartree energ DENC = -66333.88823898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.29031063
PAW double counting = 96255.15422623 -93781.80843208
entropy T*S EENTRO = 0.01298086
eigenvalues EBANDS = -5169.82317671
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.34868441 eV
energy without entropy = -1553.36166528 energy(sigma->0) = -1553.35301137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3081
total energy-change (2. order) :-0.8102897E-03 (-0.3824285E-02)
number of electron 983.9999880 magnetization
augmentation part -2.8905676 magnetization
Broyden mixing:
rms(total) = 0.25386E-01 rms(broyden)= 0.25360E-01
rms(prec ) = 0.32152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3810
2.4882 2.4882 1.3099 0.9268 1.0297 1.0297 0.8877 0.8877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29925.80503317
-Hartree energ DENC = -66356.12359450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.49303458
PAW double counting = 95987.80570275 -93514.27917657
entropy T*S EENTRO = 0.01298215
eigenvalues EBANDS = -5147.97208875
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.34949470 eV
energy without entropy = -1553.36247685 energy(sigma->0) = -1553.35382209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3135
total energy-change (2. order) :-0.1231171E-02 (-0.7308081E-03)
number of electron 983.9999880 magnetization
augmentation part -2.8828745 magnetization
Broyden mixing:
rms(total) = 0.20085E-01 rms(broyden)= 0.20081E-01
rms(prec ) = 0.25549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4052
2.9551 2.4446 1.4308 0.9725 0.9725 0.9412 0.9412 0.9942 0.9942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29925.80503317
-Hartree energ DENC = -66368.72997547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.71866596
PAW double counting = 95946.11791587 -93472.56821836
entropy T*S EENTRO = 0.01299887
eigenvalues EBANDS = -5135.61575838
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.35072588 eV
energy without entropy = -1553.36372475 energy(sigma->0) = -1553.35505883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3099
total energy-change (2. order) :-0.4569585E-02 (-0.1028352E-02)
number of electron 983.9999880 magnetization
augmentation part -2.8883691 magnetization
Broyden mixing:
rms(total) = 0.11678E-01 rms(broyden)= 0.11661E-01
rms(prec ) = 0.15910E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3730
3.0108 2.4955 1.2559 1.2559 0.9351 0.9351 0.9346 0.9346 0.9862 0.9862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29925.80503317
-Hartree energ DENC = -66384.29244552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.94053035
PAW double counting = 95947.30266167 -93473.74277665
entropy T*S EENTRO = 0.01301246
eigenvalues EBANDS = -5120.28992341
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.35529546 eV
energy without entropy = -1553.36830792 energy(sigma->0) = -1553.35963295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3243
total energy-change (2. order) :-0.4207015E-02 (-0.2968407E-03)
number of electron 983.9999879 magnetization
augmentation part -2.8865313 magnetization
Broyden mixing:
rms(total) = 0.14024E-01 rms(broyden)= 0.14020E-01
rms(prec ) = 0.16615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3989
3.3595 2.4094 1.8230 0.9180 0.9180 1.1932 1.0337 1.0337 0.9476 0.9476
0.8044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29925.80503317
-Hartree energ DENC = -66391.59856343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.98470904
PAW double counting = 95953.88529856 -93480.33184078
entropy T*S EENTRO = 0.01300909
eigenvalues EBANDS = -5113.02576060
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.35950247 eV
energy without entropy = -1553.37251156 energy(sigma->0) = -1553.36383884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2946
total energy-change (2. order) :-0.4843813E-02 (-0.2073648E-03)
number of electron 983.9999879 magnetization
augmentation part -2.8916339 magnetization
Broyden mixing:
rms(total) = 0.10225E-01 rms(broyden)= 0.10222E-01
rms(prec ) = 0.11772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4837
4.0867 2.5650 2.1098 1.5430 1.0004 1.0004 1.0229 1.0229 0.8809 0.8809
0.8458 0.8458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29925.80503317
-Hartree energ DENC = -66402.31654218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.11439317
PAW double counting = 95996.00169967 -93522.47057094
entropy T*S EENTRO = 0.01302132
eigenvalues EBANDS = -5102.41999298
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.36434629 eV
energy without entropy = -1553.37736761 energy(sigma->0) = -1553.36868673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3216
total energy-change (2. order) :-0.4554312E-02 (-0.3467460E-03)
number of electron 983.9999880 magnetization
augmentation part -2.8929766 magnetization
Broyden mixing:
rms(total) = 0.82984E-02 rms(broyden)= 0.82891E-02
rms(prec ) = 0.89922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5010
4.5289 2.7118 2.3553 1.4905 0.9533 0.9533 0.9308 0.9308 0.9841 0.9841
0.9339 0.9339 0.8219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29925.80503317
-Hartree energ DENC = -66410.15517605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.12597681
PAW double counting = 96000.07168363 -93526.54287544
entropy T*S EENTRO = 0.01303467
eigenvalues EBANDS = -5094.59518986
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.36890060 eV
energy without entropy = -1553.38193527 energy(sigma->0) = -1553.37324549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.1688442E-02 (-0.8343890E-04)
number of electron 983.9999880 magnetization
augmentation part -2.8897169 magnetization
Broyden mixing:
rms(total) = 0.48840E-02 rms(broyden)= 0.48816E-02
rms(prec ) = 0.54028E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5250
5.1659 2.8112 2.3802 1.4675 1.0064 1.0064 0.9246 0.9246 1.0059 1.0059
0.9190 0.9190 0.9067 0.9067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29925.80503317
-Hartree energ DENC = -66412.50149861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.11092082
PAW double counting = 95992.72596500 -93519.19859251
entropy T*S EENTRO = 0.01304030
eigenvalues EBANDS = -5092.23406968
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.37058904 eV
energy without entropy = -1553.38362935 energy(sigma->0) = -1553.37493581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3009
total energy-change (2. order) :-0.1045978E-02 (-0.6094748E-04)
number of electron 983.9999879 magnetization
augmentation part -2.8879705 magnetization
Broyden mixing:
rms(total) = 0.25194E-02 rms(broyden)= 0.25146E-02
rms(prec ) = 0.29715E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5590
5.8646 2.9278 2.3950 1.5472 0.9473 0.9473 1.2448 0.9397 0.9397 1.0236
1.0236 0.8823 0.8823 0.9096 0.9096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29925.80503317
-Hartree energ DENC = -66414.14099453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.10339392
PAW double counting = 95989.18872310 -93515.65780889
entropy T*S EENTRO = 0.01304194
eigenvalues EBANDS = -5090.59163620
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.37163502 eV
energy without entropy = -1553.38467696 energy(sigma->0) = -1553.37598233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3243
total energy-change (2. order) :-0.9335676E-03 (-0.9552100E-05)
number of electron 983.9999879 magnetization
augmentation part -2.8874506 magnetization
Broyden mixing:
rms(total) = 0.21303E-02 rms(broyden)= 0.21295E-02
rms(prec ) = 0.24267E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5966
6.4701 2.9872 2.4720 1.7915 1.5530 0.9888 0.9888 0.9613 0.9613 1.0080
1.0080 0.8757 0.8757 0.8839 0.8599 0.8599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29925.80503317
-Hartree energ DENC = -66415.37240050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.09779644
PAW double counting = 95985.80989607 -93512.27648843
entropy T*S EENTRO = 0.01304352
eigenvalues EBANDS = -5089.35806132
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.37256859 eV
energy without entropy = -1553.38561210 energy(sigma->0) = -1553.37691643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2946
total energy-change (2. order) :-0.6224896E-03 (-0.7277430E-05)
number of electron 983.9999879 magnetization
augmentation part -2.8877266 magnetization
Broyden mixing:
rms(total) = 0.13647E-02 rms(broyden)= 0.13638E-02
rms(prec ) = 0.15815E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5805
6.7746 3.0806 2.5107 1.8639 1.6041 0.9742 0.9742 0.8822 0.8822 0.9537
0.9537 1.0059 1.0059 0.9257 0.8489 0.8489 0.7800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29925.80503317
-Hartree energ DENC = -66416.24411618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.10070570
PAW double counting = 95987.22546475 -93513.69123861
entropy T*S EENTRO = 0.01304254
eigenvalues EBANDS = -5088.49069491
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.37319108 eV
energy without entropy = -1553.38623362 energy(sigma->0) = -1553.37753859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) :-0.2936053E-03 (-0.4424963E-05)
number of electron 983.9999879 magnetization
augmentation part -2.8879407 magnetization
Broyden mixing:
rms(total) = 0.11753E-02 rms(broyden)= 0.11747E-02
rms(prec ) = 0.13369E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5951
7.0423 3.1590 2.5629 1.9097 1.7061 0.9664 0.9664 1.0483 1.0483 0.8883
0.8883 0.9884 0.9884 1.0335 1.0335 0.9299 0.7760 0.7760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29925.80503317
-Hartree energ DENC = -66416.50584628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.10000008
PAW double counting = 95989.04922217 -93515.51452661
entropy T*S EENTRO = 0.01304205
eigenvalues EBANDS = -5088.22902173
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.37348468 eV
energy without entropy = -1553.38652674 energy(sigma->0) = -1553.37783203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2451
total energy-change (2. order) :-0.2860652E-03 (-0.3077045E-05)
number of electron 983.9999879 magnetization
augmentation part -2.8881968 magnetization
Broyden mixing:
rms(total) = 0.67851E-03 rms(broyden)= 0.67771E-03
rms(prec ) = 0.80565E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6214
7.4143 3.2641 2.7376 2.4000 1.4149 1.4149 0.9633 0.9633 1.0379 1.0379
0.9643 0.9643 0.8976 0.8976 0.9118 0.9118 0.9051 0.8526 0.8526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29925.80503317
-Hartree energ DENC = -66416.74284861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.10046349
PAW double counting = 95990.94863848 -93517.41317715
entropy T*S EENTRO = 0.01304239
eigenvalues EBANDS = -5087.99353500
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.37377075 eV
energy without entropy = -1553.38681314 energy(sigma->0) = -1553.37811821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2190
total energy-change (2. order) :-0.1680369E-03 (-0.1484090E-05)
number of electron 983.9999879 magnetization
augmentation part -2.8882812 magnetization
Broyden mixing:
rms(total) = 0.71120E-03 rms(broyden)= 0.71103E-03
rms(prec ) = 0.77970E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6372
7.6465 3.5748 2.7736 2.4196 1.5680 1.5680 0.9595 0.9595 1.0557 1.0557
0.8894 0.8894 1.0110 1.0110 0.9728 0.9728 0.9823 0.8350 0.8350 0.7643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29925.80503317
-Hartree energ DENC = -66416.87601375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.09887257
PAW double counting = 95990.06712898 -93516.53071409
entropy T*S EENTRO = 0.01304258
eigenvalues EBANDS = -5087.85990071
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.37393878 eV
energy without entropy = -1553.38698136 energy(sigma->0) = -1553.37828631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2001
total energy-change (2. order) :-0.8068691E-04 (-0.8718666E-06)
number of electron 983.9999879 magnetization
augmentation part -2.8883186 magnetization
Broyden mixing:
rms(total) = 0.41114E-03 rms(broyden)= 0.41096E-03
rms(prec ) = 0.46150E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6499
7.7636 4.0413 2.7766 2.4903 1.5782 1.5782 0.9698 0.9698 1.0502 1.0502
1.0410 1.0410 1.0254 1.0254 0.8739 0.8739 1.0461 0.9120 0.9120 0.8146
0.8146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29925.80503317
-Hartree energ DENC = -66416.95340237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.09940253
PAW double counting = 95990.61719897 -93517.08137517
entropy T*S EENTRO = 0.01304287
eigenvalues EBANDS = -5087.78253195
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.37401947 eV
energy without entropy = -1553.38706234 energy(sigma->0) = -1553.37836709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1956
total energy-change (2. order) :-0.4945026E-04 (-0.8776283E-06)
number of electron 983.9999879 magnetization
augmentation part -2.8884068 magnetization
Broyden mixing:
rms(total) = 0.36410E-03 rms(broyden)= 0.36380E-03
rms(prec ) = 0.39453E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6723
7.9210 4.5017 2.8347 2.4536 1.8260 1.5430 0.9713 0.9713 1.1353 1.1353
1.1648 1.1648 1.0008 1.0008 0.8787 0.8787 0.9665 0.9665 0.8743 0.8743
0.9168 0.8091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29925.80503317
-Hartree energ DENC = -66416.98607471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.09927775
PAW double counting = 95990.44499398 -93516.90947388
entropy T*S EENTRO = 0.01304302
eigenvalues EBANDS = -5087.74948072
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.37406892 eV
energy without entropy = -1553.38711194 energy(sigma->0) = -1553.37841659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1767
total energy-change (2. order) :-0.2656565E-04 (-0.2622379E-06)
number of electron 983.9999879 magnetization
augmentation part -2.8883625 magnetization
Broyden mixing:
rms(total) = 0.24440E-03 rms(broyden)= 0.24435E-03
rms(prec ) = 0.26580E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7022
8.0728 5.1524 2.9220 2.5158 2.2078 0.9768 0.9768 1.2362 1.2362 1.4221
1.1004 1.1004 0.9986 0.9986 0.8695 0.8695 1.0544 1.0544 0.9146 0.9146
0.9342 0.8114 0.8114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29925.80503317
-Hartree energ DENC = -66416.99885971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.09908870
PAW double counting = 95990.60191746 -93517.06639631
entropy T*S EENTRO = 0.01304293
eigenvalues EBANDS = -5087.73653420
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.37409549 eV
energy without entropy = -1553.38713842 energy(sigma->0) = -1553.37844313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1714972E-04 (-0.3166989E-06)
number of electron 983.9999879 magnetization
augmentation part -2.8882724 magnetization
Broyden mixing:
rms(total) = 0.21321E-03 rms(broyden)= 0.21306E-03
rms(prec ) = 0.22584E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6708
8.1168 5.2726 2.9283 2.5106 2.2567 1.1842 1.1842 0.9816 0.9816 1.4189
1.0301 1.0301 1.0477 1.0477 0.8902 0.8902 1.0576 1.0576 0.9423 0.9423
0.9539 0.8147 0.8147 0.7452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29925.80503317
-Hartree energ DENC = -66417.00203244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.09904376
PAW double counting = 95990.64576091 -93517.11024534
entropy T*S EENTRO = 0.01304285
eigenvalues EBANDS = -5087.73332800
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.37411264 eV
energy without entropy = -1553.38715548 energy(sigma->0) = -1553.37846025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1452
total energy-change (2. order) :-0.2767156E-05 (-0.7124281E-07)
number of electron 983.9999879 magnetization
augmentation part -2.8882724 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 29925.80503317
-Hartree energ DENC = -66417.00809367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.09932905
PAW double counting = 95990.73479341 -93517.19940525
entropy T*S EENTRO = 0.01304286
eigenvalues EBANDS = -5087.72742744
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1553.37411540 eV
energy without entropy = -1553.38715826 energy(sigma->0) = -1553.37846302
--------------------------------------------------------------------------------------------------------
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 -87.5930 2 -87.5680 3 -87.6007 4 -87.5750 5 -87.8130
6 -88.0107 7 -87.7196 8 -88.0107 9 -87.6046 10 -87.4779
11 -87.6065 12 -87.4999 13 -87.5538 14 -87.6183 15 -87.5767
16 -87.6193 17 -87.5971 18 -87.5824 19 -87.6013 20 -87.5892
21 -87.8789 22 -88.0153 23 -87.9003 24 -88.0151 25 -87.6067
26 -87.5208 27 -87.6066 28 -87.5258 29 -87.5800 30 -87.6203
31 -87.5837 32 -87.6218 33 -87.5995 34 -87.5882 35 -87.5958
36 -87.5872 37 -87.9540 38 -88.0126 39 -87.8522 40 -88.0132
41 -87.6049 42 -87.5338 43 -87.6037 44 -87.5172 45 -87.5741
46 -87.6213 47 -87.5642 48 -87.6212 49 -87.5967 50 -87.5744
51 -87.6006 52 -87.5733 53 -87.8594 54 -88.0105 55 -87.9261
56 -88.0107 57 -87.6049 58 -87.4958 59 -87.6061 60 -87.4918
61 -87.5566 62 -87.6195 63 -87.5673 64 -87.6192 65 -87.6077
66 -87.5940 67 -87.6126 68 -87.5878 69 -87.7335 70 -88.0159
71 -87.4232 72 -88.0148 73 -87.6092 74 -87.5529 75 -87.6097
76 -87.5188 77 -87.5954 78 -87.6247 79 -87.6305 80 -87.6217
81 -87.5997 82 -87.5886 83 -87.5957 84 -87.6091 85 -87.7369
86 -88.0130 87 -87.8583 88 -88.0150 89 -87.6050 90 -87.4865
91 -87.6037 92 -87.5224 93 -87.5684 94 -87.6221 95 -87.5630
96 -87.6275 97 -87.5992 98 -87.5836 99 -87.5963 100 -87.5797
101 -87.9426 102 -88.0109 103 -87.8987 104 -88.0108 105 -87.6058
106 -87.5451 107 -87.6055 108 -87.5363 109 -87.5716 110 -87.6210
111 -87.5448 112 -87.6207 113 -87.5941 114 -87.5715 115 -87.5938
116 -87.5775 117 -87.7150 118 -88.0147 119 -87.8873 120 -88.0147
121 -87.6057 122 -87.4586 123 -87.6045 124 -87.4979 125 -87.5653
126 -87.6186 127 -87.5650 128 -87.6194 129 -87.5965 130 -87.5781
131 -87.5991 132 -87.5781 133 -87.9201 134 -88.0128 135 -87.9441
136 -88.0125 137 -87.6044 138 -87.4746 139 -87.6044 140 -87.5138
141 -87.5470 142 -87.6207 143 -87.5654 144 -87.6177 145 -87.5654
146 -87.8272 147 -88.8700 148 -74.7164 149 -74.8238 150 -74.1965
151 -74.8221 152 -74.6546 153 -74.8282 154 -74.8469 155 -74.8256
156 -74.8028 157 -74.8238 158 -74.7012 159 -74.8259 160 -74.7280
161 -74.8225 162 -74.7289 163 -74.8226 164 -74.5046 165 -74.8273
166 -73.1401 167 -74.8252 168 -74.3051 169 -74.8246 170 -74.7231
171 -74.8287 172 -74.7417 173 -74.8234 174 -74.6915 175 -74.8217
176 -74.7113 177 -74.8283 178 -74.8017 179 -74.8268 180 -74.8832
181 -74.8249 182 -74.7803 183 -74.8269 184 -74.4157 185 -75.2210
186 -74.3227 187 -75.4568 188 -74.2225 189 -74.1273 190 -38.0909
191 -38.2063 192 -37.9135 193 -38.2085 194 -38.0477 195 -38.2052
196 -38.1963 197 -38.2045 198 -38.1823 199 -38.2076 200 -38.0314
201 -38.2063 202 -38.0725 203 -38.2052 204 -37.9960 205 -38.2087
206 -38.1601 207 -38.2041 208 -38.4263 209 -38.2044 210 -38.0684
211 -38.2088 212 -38.0414 213 -38.2062 214 -38.0715 215 -38.2051
216 -38.0535 217 -38.2067 218 -38.1329 219 -38.2034 220 -38.1904
221 -38.2049 222 -38.3682 223 -38.2092 224 -38.1666 225 -38.2062
226 -35.6869 227 -35.5407 228 -35.5913 229 -35.3708 230 -35.5528
231 -36.1879 232 -36.2796 233 -35.9632 234 -35.7981 235 -35.7246
236 -35.8873 237 -35.7193 238 -35.6346 239 -35.5604 240 -35.5558
241 -35.5053 242 -35.7003 243 -35.4565 244 -35.2299 245 -35.3676
246 -35.8713 247 -36.1672 248 -35.7564 249 -35.6981 250 -35.7235
251 -35.8792 252 -35.8423 253 -35.7311 254 -35.5886 255 -35.5731
256 -35.7195 257 -35.7181 258 -35.4889 259 -35.6535 260 -35.4644
261 -36.0888 262 -36.1564 263 -36.3803 264 -36.2365 265 -36.1962
266 -51.9434 267 -52.7983 268 -52.1567 269 -53.5115 270 -52.1352
271 -54.1193 272 -52.5509 273 -52.7775 274 -52.2688 275 -53.5032
276 -52.0154 277 -53.7718 278 -52.3619 279 -53.7943 280 -52.3387
281 -53.6526 282 -52.2102
E-fermi : 1.6748 XC(G=0): -6.7603 alpha+bet : -7.2783
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -19.5086 2.00000
4 -19.4811 2.00000
5 -19.4766 2.00000
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7 -19.3494 2.00000
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23 -18.7995 2.00000
24 -18.7991 2.00000
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28 -18.7814 2.00000
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32 -18.6790 2.00000
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48 -12.2978 2.00000
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50 -11.7078 2.00000
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52 -10.8829 2.00000
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63 -9.2400 2.00000
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68 -8.9382 2.00000
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93 -8.2132 2.00000
94 -8.1904 2.00000
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99 -7.9911 2.00000
100 -7.9871 2.00000
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104 -7.8857 2.00000
105 -7.7862 2.00000
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116 -7.5154 2.00000
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128 -7.2045 2.00000
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134 -7.1500 2.00000
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139 -6.9910 2.00000
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150 -6.4648 2.00000
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153 -6.3369 2.00000
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158 -6.1040 2.00000
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160 -6.0631 2.00000
161 -6.0475 2.00000
162 -6.0342 2.00000
163 -6.0239 2.00000
164 -6.0074 2.00000
165 -6.0036 2.00000
166 -5.9503 2.00000
167 -5.8980 2.00000
168 -5.8670 2.00000
169 -5.8564 2.00000
170 -5.8410 2.00000
171 -5.8219 2.00000
172 -5.7530 2.00000
173 -5.6705 2.00000
174 -5.6413 2.00000
175 -5.6257 2.00000
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194 -5.0255 2.00000
195 -5.0239 2.00000
196 -5.0229 2.00000
197 -5.0169 2.00000
198 -5.0092 2.00000
199 -4.9993 2.00000
200 -4.9543 2.00000
201 -4.9380 2.00000
202 -4.8448 2.00000
203 -4.8132 2.00000
204 -4.8018 2.00000
205 -4.7964 2.00000
206 -4.7720 2.00000
207 -4.7632 2.00000
208 -4.7416 2.00000
209 -4.6531 2.00000
210 -4.6421 2.00000
211 -4.6056 2.00000
212 -4.5855 2.00000
213 -4.5785 2.00000
214 -4.5343 2.00000
215 -4.5097 2.00000
216 -4.4652 2.00000
217 -4.4310 2.00000
218 -4.4242 2.00000
219 -4.3857 2.00000
220 -4.3767 2.00000
221 -4.3335 2.00000
222 -4.3026 2.00000
223 -4.2759 2.00000
224 -4.2317 2.00000
225 -4.1600 2.00000
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228 -4.0686 2.00000
229 -4.0446 2.00000
230 -4.0314 2.00000
231 -4.0213 2.00000
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234 -3.9425 2.00000
235 -3.9296 2.00000
236 -3.9043 2.00000
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240 -3.7828 2.00000
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250 -3.6104 2.00000
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253 -3.4827 2.00000
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263 -3.2692 2.00000
264 -3.2595 2.00000
265 -3.2530 2.00000
266 -3.2304 2.00000
267 -3.2036 2.00000
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269 -3.1744 2.00000
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276 -3.1143 2.00000
277 -3.0909 2.00000
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283 -2.9996 2.00000
284 -2.9902 2.00000
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286 -2.9732 2.00000
287 -2.9434 2.00000
288 -2.9231 2.00000
289 -2.8836 2.00000
290 -2.8623 2.00000
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294 -2.7424 2.00000
295 -2.7223 2.00000
296 -2.7148 2.00000
297 -2.7146 2.00000
298 -2.7044 2.00000
299 -2.6703 2.00000
300 -2.6651 2.00000
301 -2.6475 2.00000
302 -2.6408 2.00000
303 -2.6359 2.00000
304 -2.6230 2.00000
305 -2.6137 2.00000
306 -2.6029 2.00000
307 -2.5857 2.00000
308 -2.5460 2.00000
309 -2.5405 2.00000
310 -2.5205 2.00000
311 -2.4808 2.00000
312 -2.4635 2.00000
313 -2.4561 2.00000
314 -2.4420 2.00000
315 -2.4307 2.00000
316 -2.4269 2.00000
317 -2.4257 2.00000
318 -2.4190 2.00000
319 -2.4142 2.00000
320 -2.4076 2.00000
321 -2.3917 2.00000
322 -2.3880 2.00000
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330 -2.2796 2.00000
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332 -2.2526 2.00000
333 -2.2397 2.00000
334 -2.2164 2.00000
335 -2.1972 2.00000
336 -2.1954 2.00000
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340 -2.1348 2.00000
341 -2.1193 2.00000
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343 -2.0901 2.00000
344 -2.0794 2.00000
345 -2.0722 2.00000
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347 -2.0284 2.00000
348 -1.9975 2.00000
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350 -1.9126 2.00000
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352 -1.8119 2.00000
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355 -1.7344 2.00000
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360 -1.6987 2.00000
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362 -1.6771 2.00000
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364 -1.6464 2.00000
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367 -1.6085 2.00000
368 -1.6018 2.00000
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376 -1.4793 2.00000
377 -1.4489 2.00000
378 -1.2825 2.00000
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380 -1.2193 2.00000
381 -1.2095 2.00000
382 -1.1960 2.00000
383 -1.1886 2.00000
384 -1.1735 2.00000
385 -1.1614 2.00000
386 -1.1510 2.00000
387 -1.1293 2.00000
388 -1.1018 2.00000
389 -1.0896 2.00000
390 -1.0731 2.00000
391 -1.0694 2.00000
392 -1.0486 2.00000
393 -1.0140 2.00000
394 -1.0084 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 45248.32835-54556.01633 39233.08274 75.43065 670.34503 79.81583
Hartree 56714.32185-39928.79692 49631.48218 216.09983 566.91731 52.33324
E(xc) -3619.27498 -3625.14763 -3616.82550 -0.27968 0.06817 -0.10381
Local ************ 82225.61720************ -342.25167 -1234.37449 -138.69415
n-local 4301.33555 4304.75898 4333.00183 -10.52239 0.49940 3.49155
augment -569.54724 -553.85456 -571.98826 3.61795 0.25580 -0.16312
Kinetic 11526.98286 11630.87284 11368.60661 54.36626 1.94354 4.60992
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -24.5662678 -36.9156330 -66.6280696 -3.5390380 5.6547636 1.2894564
in kB -6.7876474 -10.1997707 -18.4093019 -0.9778344 1.5624083 0.3562761
external PRESSURE = -11.7989067 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5798.70
direct lattice vectors reciprocal lattice vectors
11.600790000 0.000000000 0.000000000 0.086201026 0.000000000 0.000000000
0.000000000 30.467720000 0.000000000 0.000000000 0.032821622 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
11.600790000 30.467720000 16.406010000 0.086201026 0.032821622 0.060953273
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.420E+02 0.216E+02 -.142E+02 0.171E-12 -.455E-11 0.711E-12 -.418E+02 -.218E+02 0.143E+02 -.906E-03 -.807E-03 -.707E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.69559 10.38219 2.29364 -0.000944 -0.000819 -0.002622
10.69559 12.31565 0.92648 0.016664 0.001082 0.009316
1.02826 10.38219 3.66081 -0.008028 -0.002140 -0.009935
1.02826 12.31565 15.96532 0.006747 -0.008053 -0.000350
10.71953 18.13765 2.24082 0.003580 0.000117 0.004492
10.65965 4.52848 0.93803 0.001067 -0.002871 -0.002431
1.04513 18.18577 3.61732 0.009132 0.002848 -0.011337
0.99205 4.52746 15.95480 0.003102 -0.000524 0.003026
10.68698 6.50764 2.28030 0.001596 0.003206 -0.003910
10.68870 16.16631 0.92266 0.001694 0.005385 -0.003494
1.01951 6.50718 3.67620 0.001787 0.002669 -0.004523
1.02550 16.17554 15.95558 0.000682 0.002908 -0.002307
10.69559 14.24912 2.29364 -0.035281 -0.102574 0.023556
10.69559 8.44872 0.92648 -0.000608 0.003210 -0.009215
1.02826 14.24912 3.66081 0.026404 0.097861 -0.000623
1.02826 8.44872 15.96532 0.002903 0.007279 0.015208
10.69559 10.38219 7.76231 -0.004437 -0.004011 -0.001273
10.69559 12.31565 6.39515 0.005505 -0.004931 0.010357
1.02826 10.38219 9.12948 -0.003628 -0.011985 -0.000520
1.02826 12.31565 5.02798 -0.001588 0.014723 0.008945
10.76913 18.14351 7.75355 -0.005491 0.035766 0.003246
10.65761 4.52742 6.40730 0.003039 -0.003680 -0.004332
1.09800 18.13014 9.14603 0.056214 -0.033502 -0.052709
0.99050 4.52753 5.01776 0.001903 0.000813 0.000019
10.68901 6.50751 7.74800 0.005120 0.001865 -0.004573
10.71959 16.17985 6.39778 -0.000919 0.009602 0.000451
1.02102 6.50801 9.14371 0.005861 0.000180 -0.004992
1.04724 16.21522 4.99717 -0.015750 0.003574 -0.009933
10.69559 14.24912 7.76231 0.019936 -0.021200 -0.005355
10.69559 8.44872 6.39515 -0.003452 0.007568 -0.012970
1.02826 14.24912 9.12948 0.018464 -0.002551 0.019475
1.02826 8.44872 5.02798 -0.000545 0.006464 0.018953
10.69559 10.38219 13.23098 0.000271 -0.012519 0.003733
10.69559 12.31565 11.86382 0.001521 0.003839 0.003451
1.02826 10.38219 14.59815 0.002347 0.001610 -0.001274
1.02826 12.31565 10.49665 0.005911 0.004152 -0.005720
10.73887 18.15984 13.22394 0.003691 0.004472 0.000614
10.65683 4.52827 11.87529 -0.001591 0.003330 -0.002726
1.05933 18.15352 14.62943 0.003261 0.003948 -0.004677
0.98925 4.53013 10.48631 -0.002282 -0.001118 0.004268
10.69227 6.50691 13.21766 0.001678 0.004585 0.001135
10.70738 16.18459 11.87913 0.002331 0.000753 -0.003577
1.02526 6.50689 14.61329 0.001573 0.000108 0.001564
1.05226 16.17778 10.50455 0.006193 -0.000671 0.003716
10.69559 14.24912 13.23098 0.010790 -0.037049 0.048257
10.69559 8.44872 11.86382 0.000749 0.004035 -0.010245
1.02826 14.24912 14.59815 0.004557 -0.061595 -0.058050
1.02826 8.44872 10.49665 -0.006216 0.009547 0.015730
2.96173 10.38219 2.29364 -0.000882 -0.000894 0.001575
2.96173 12.31565 0.92648 0.005968 0.006204 0.000515
4.89519 10.38219 3.66081 -0.008019 -0.001782 -0.005932
4.89519 12.31565 15.96532 0.014189 0.000014 -0.003382
2.98570 18.15472 2.25472 0.005442 0.000647 0.002781
2.92569 4.52783 0.93803 0.001198 -0.002036 -0.001922
4.90413 18.16934 3.65941 0.001134 -0.005252 -0.006095
4.85893 4.52720 15.95491 0.003220 0.000142 0.003199
2.95304 6.50733 2.27983 0.001681 0.002831 -0.003551
2.96265 16.17472 0.93511 0.000477 0.001633 -0.005449
4.88604 6.50743 3.67614 0.000278 0.002436 -0.003048
4.90409 16.16600 15.97450 0.000822 0.005365 -0.005371
2.96173 14.24912 2.29364 -0.018441 -0.083617 0.042506
2.96173 8.44872 0.92648 -0.001666 0.001582 -0.011314
4.89519 14.24912 3.66081 -0.019946 -0.022756 -0.058143
4.89519 8.44872 15.96532 0.002237 0.006902 0.014242
2.96173 10.38219 7.76231 -0.005262 -0.000139 0.009773
2.96173 12.31565 6.39515 0.000058 0.020215 -0.019069
4.89519 10.38219 9.12948 0.000988 -0.001682 -0.034084
4.89519 12.31565 5.02798 0.012449 0.008187 0.002390
3.05536 18.14321 7.77941 0.043708 0.215819 -0.133959
2.92356 4.52795 6.40696 0.003407 -0.002669 -0.007023
5.01006 18.34778 9.10638 -0.011093 0.383866 0.050336
4.85749 4.52805 5.01778 0.002573 -0.000360 0.002095
2.95474 6.50778 7.74805 0.005826 0.002640 -0.002711
2.97443 16.20477 6.40214 0.001600 -0.048092 -0.058018
4.88848 6.50902 9.14239 0.005758 0.001763 -0.006150
4.90497 16.19001 5.00301 -0.004289 -0.009305 0.008713
2.96173 14.24912 7.76231 0.027719 0.114552 -0.031902
2.96173 8.44872 6.39515 -0.004339 0.008795 -0.019457
4.89519 14.24912 9.12948 0.023253 0.487347 0.087548
4.89519 8.44872 5.02798 0.001418 0.005327 0.018125
2.96173 10.38219 13.23098 -0.000225 -0.014742 0.002394
2.96173 12.31565 11.86382 0.011856 0.012599 0.006998
4.89519 10.38219 14.59815 0.003860 -0.003140 0.002746
4.89519 12.31565 10.49665 0.010062 0.042881 0.058572
3.00124 18.16738 13.26770 0.002013 -0.007980 0.002027
2.92294 4.52853 11.87528 -0.000512 0.002231 -0.002152
4.92476 18.13624 14.65287 0.005447 0.011215 -0.013429
4.85624 4.53182 10.48624 -0.001385 0.000789 0.005121
2.95836 6.50686 13.21783 0.001616 0.004877 0.000797
2.99485 16.20602 11.88932 0.022415 -0.005959 -0.019277
4.89213 6.50660 14.61354 0.001358 -0.000587 0.000608
4.92069 16.28243 10.46912 0.001961 0.110966 -0.041445
2.96173 14.24912 13.23098 0.040320 0.066590 -0.012549
2.96173 8.44872 11.86382 0.001777 0.002796 -0.008875
4.89519 14.24912 14.59815 0.019132 -0.079540 -0.020450
4.89519 8.44872 10.49665 -0.008119 0.014027 0.029260
6.82866 10.38219 2.29364 0.001803 0.001606 0.007941
6.82866 12.31565 0.92648 0.004911 0.003734 -0.006683
8.76212 10.38219 3.66081 -0.002692 -0.001745 -0.002461
8.76212 12.31565 15.96532 0.018789 0.006233 0.011018
6.85882 18.17496 2.29560 0.005843 -0.000709 0.001410
6.79268 4.52865 0.93804 0.000685 -0.001477 -0.003251
8.81301 18.15762 3.65554 0.001057 0.006050 0.003827
8.72590 4.52796 15.95483 0.002301 -0.001339 0.003049
6.82000 6.50787 2.28066 0.001101 0.003551 -0.001752
6.83574 16.19029 0.95422 -0.001744 0.000148 -0.005785
8.75341 6.50751 3.67646 0.001812 0.002603 -0.003860
8.75901 16.18380 15.94655 -0.002572 0.001761 -0.002837
6.82866 14.24912 2.29364 0.025860 -0.044618 0.060204
6.82866 8.44872 0.92648 -0.002199 0.003295 -0.013464
8.76212 14.24912 3.66081 0.060680 -0.094642 -0.093519
8.76212 8.44872 15.96532 0.003370 0.008540 0.016814
6.82866 10.38219 7.76231 -0.001371 -0.005782 -0.010819
6.82866 12.31565 6.39515 0.014871 -0.007560 0.024867
8.76212 10.38219 9.12948 -0.000380 -0.013299 0.006511
8.76212 12.31565 5.02798 0.004697 0.007710 -0.001050
6.89669 18.11338 7.69454 -0.055254 0.067385 0.041168
6.79053 4.52814 6.40719 0.003004 -0.001011 -0.006152
8.81593 18.11226 9.11254 -0.029070 0.018012 -0.001719
8.72451 4.52821 5.01809 0.001303 -0.000336 0.000068
6.82253 6.50778 7.74766 0.004759 0.001582 -0.003975
6.85574 16.15628 6.36901 -0.013752 0.008169 0.009605
8.75533 6.50843 9.14355 0.005173 0.000879 -0.005100
8.78745 16.18134 4.99988 0.010876 0.001803 -0.005117
6.82866 14.24912 7.76231 -0.000245 -0.066525 -0.028072
6.82866 8.44872 6.39515 -0.004654 0.007773 -0.009793
8.76212 14.24912 9.12948 0.003484 -0.111048 -0.024034
8.76212 8.44872 5.02798 -0.000025 0.008836 0.017291
6.82866 10.38219 13.23098 -0.004064 -0.014461 -0.004520
6.82866 12.31565 11.86382 0.009401 0.006734 0.016459
8.76212 10.38219 14.59815 -0.000020 0.000323 -0.003081
8.76212 12.31565 10.49665 0.003323 -0.010299 -0.023807
6.84072 18.12684 13.25136 -0.020008 0.045788 -0.043002
6.79011 4.52840 11.87520 -0.001229 0.003569 -0.003700
8.79314 18.16168 14.60166 -0.007551 0.008359 -0.017063
8.72324 4.53080 10.48596 -0.001865 0.000061 0.004508
6.82490 6.50671 13.21755 0.000933 0.004493 0.000930
6.83366 16.17794 11.87865 -0.022213 0.009055 -0.019054
8.75896 6.50713 14.61295 0.001229 0.000903 0.000237
8.77330 16.17022 10.48834 -0.006259 0.007640 0.005659
6.82866 14.24912 13.23098 0.022741 -0.087267 0.032911
6.82866 8.44872 11.86382 0.004332 0.002839 -0.006477
8.76212 14.24912 14.59815 -0.044886 -0.065876 -0.057348
8.76212 8.44872 10.49665 -0.007146 0.011911 0.011730
8.41138 23.44711 9.46268 0.190729 -0.208435 -0.023582
7.10161 23.47417 6.61192 0.045141 -0.046817 -0.061852
5.48336 22.29583 9.13647 0.113374 -0.095997 0.158969
10.78629 19.45263 1.17105 -0.009736 -0.000378 -0.000097
10.58130 3.22501 2.01827 0.004358 -0.003860 -0.000073
1.08635 19.57302 4.52969 -0.048372 0.021613 -0.011167
0.91309 3.22350 14.87534 0.004435 -0.002519 -0.005607
10.86088 19.45059 6.68286 -0.016731 0.020834 0.034021
10.58104 3.22377 7.48786 0.005215 -0.003627 0.000507
1.19151 19.46297 10.20368 0.067889 -0.037172 0.016182
0.91415 3.22430 3.93732 0.005072 -0.003019 0.001346
10.83528 19.45942 12.13297 -0.006642 -0.000664 -0.004194
10.58001 3.22304 12.95354 0.003031 -0.000765 0.003223
1.12460 19.46426 15.70107 -0.009030 0.007738 0.001340
0.91304 3.22629 9.40575 0.003529 -0.003845 -0.001066
3.07769 19.46197 1.17606 -0.008344 -0.002118 -0.002668
2.84744 3.22466 2.01844 0.004432 -0.003865 0.000276
4.93800 19.47484 4.73945 -0.041798 0.019534 0.007810
4.78041 3.22318 14.87547 0.004788 -0.002582 -0.005787
3.09353 19.48973 6.72799 0.118034 -1.136980 -0.396181
2.84709 3.22492 7.48814 0.006337 -0.003906 0.000979
5.11801 19.85560 9.77932 -0.100350 0.551572 -0.261718
4.78132 3.22482 3.93724 0.005563 -0.004215 0.001482
3.12100 19.52751 12.31241 -0.030912 0.031565 0.022828
2.84677 3.22277 12.95307 0.003766 -0.000404 0.002759
5.02281 19.45111 15.71927 -0.008108 0.006176 0.006431
4.78007 3.22864 9.40475 0.004659 -0.005776 -0.001891
6.94379 19.47404 1.20853 -0.014222 -0.003806 0.009781
6.71481 3.22555 2.01872 0.005221 -0.004649 -0.000206
8.94186 19.46756 4.72023 -0.013632 -0.017828 -0.003249
8.64681 3.22402 14.87538 0.004591 -0.003083 -0.005917
6.97666 19.43228 6.60893 -0.023316 -0.010016 0.018913
6.71417 3.22486 7.48831 0.006582 -0.007484 0.001115
8.85450 19.38706 10.24390 -0.049170 0.012010 -0.022938
8.64848 3.22514 3.93706 0.005402 -0.006631 0.003036
6.89290 19.44307 12.17682 -0.102037 0.068867 -0.049081
6.71331 3.22249 12.95275 0.002974 -0.000464 0.003787
8.86084 19.47546 15.67259 -0.009818 -0.002280 0.005483
8.64684 3.22716 9.40502 0.003961 -0.007253 -0.000775
6.83522 25.09984 6.35171 0.258882 0.067374 -0.061856
4.65479 23.20887 10.18679 -0.363270 0.005665 0.180796
8.15366 24.99191 9.90354 -0.283737 0.329861 0.084457
2.75174 21.49272 8.34720 -0.106403 -1.425998 1.965919
7.47461 22.69470 5.21148 -0.057419 -0.011358 -0.044803
9.84689 23.07783 10.17237 0.171760 -0.167414 0.058950
10.03009 19.52559 0.51568 0.004609 -0.008039 0.003029
11.33927 3.15630 2.67134 -0.005865 0.001803 -0.000777
0.53542 19.58340 5.35262 0.016192 -0.014594 -0.014995
1.67064 3.15375 14.22227 -0.004958 0.003564 0.000447
10.13696 19.50150 5.99026 0.034067 0.004961 0.022751
11.33872 3.15687 8.14187 -0.007100 0.004323 -0.002442
0.46114 19.52276 10.89079 0.059162 0.001784 -0.022292
1.67180 3.15698 3.28345 -0.006322 0.002058 0.001915
10.07603 19.51538 11.48079 -0.004752 -0.016926 -0.006802
11.33760 3.15441 13.60688 -0.006051 0.003608 -0.001019
0.36584 19.52817 16.35745 0.003403 -0.004428 -0.002077
1.67113 3.15862 8.75251 -0.006632 0.003476 0.002011
2.31397 19.53870 0.52814 0.004174 -0.006336 0.001409
3.60533 3.15608 2.67160 -0.005962 0.001750 -0.000767
4.13861 19.55771 5.34409 0.041401 -0.046378 0.026177
5.53783 3.15382 14.22215 -0.005627 0.003874 0.000901
2.87183 20.33878 7.17197 -0.016680 0.600200 0.309005
3.60489 3.15876 8.14218 -0.007977 0.004070 -0.003025
2.78695 20.79101 9.11556 0.002144 1.525472 -1.394311
5.53889 3.15814 3.28318 -0.006753 0.001750 0.002151
2.52566 19.56497 11.52451 0.019726 -0.007146 0.003710
3.60413 3.15448 13.60673 -0.006266 0.003980 -0.001397
4.25732 19.52748 16.36795 0.005940 -0.003951 -0.001305
5.53847 3.16110 8.75161 -0.008161 0.003183 0.002572
6.18651 19.52908 0.54858 0.007322 -0.004650 0.003952
7.47271 3.15767 2.67207 -0.006655 0.001082 -0.001280
8.17836 19.57636 5.36046 0.000643 -0.027615 0.008230
9.40433 3.15439 14.22215 -0.005243 0.003433 0.000709
6.19434 19.49998 5.98612 0.018891 -0.013415 0.016416
7.47192 3.15919 8.14257 -0.007651 0.002837 -0.002906
8.08067 19.40768 10.88194 -0.010409 0.028982 -0.009028
9.40608 3.15899 3.28291 -0.006788 0.001021 0.001644
6.06712 19.65917 11.67207 0.037166 -0.021658 -0.145947
7.47066 3.15415 13.60641 -0.006164 0.004215 -0.001548
8.10815 19.53727 16.33244 0.006274 -0.004155 -0.003171
9.40526 3.15925 8.75211 -0.007568 0.002835 0.002340
9.20026 23.20836 12.17244 -0.016131 -0.035038 -0.047065
10.76904 22.42947 11.86884 0.009168 -0.044661 0.092856
11.10337 24.66832 12.88339 0.015333 0.043383 -0.040160
10.15895 25.43551 11.56602 0.031396 0.001908 0.018825
0.12773 24.67027 11.20608 -0.003492 0.014799 0.031633
3.22509 24.51923 9.45345 -0.087015 -0.168584 0.344119
2.61560 23.06384 10.33437 0.194240 0.280484 0.120624
2.35853 25.09477 11.76492 0.116205 0.008699 -0.054766
4.12496 25.40364 11.62885 -0.195013 -0.103278 0.164319
3.50904 23.93868 12.49129 0.025666 0.188145 -0.202294
3.39325 23.57655 7.59180 0.005790 0.026060 0.071462
4.57989 24.87688 7.51176 0.071805 -0.035234 0.020083
3.11122 24.83256 5.50809 0.025054 -0.046326 0.003180
3.63009 23.17202 5.12661 0.007176 0.011996 -0.017572
4.78973 24.52937 5.04213 -0.025944 0.000959 -0.019741
6.15374 22.09259 3.74031 -0.008167 0.012726 -0.026833
6.35708 23.85991 3.88281 0.049683 -0.064861 -0.055621
7.54555 22.94820 1.86478 0.032345 0.012707 -0.052507
8.54489 21.90760 2.91613 -0.030094 0.033919 0.005839
8.69994 23.68327 3.01840 -0.012344 -0.036267 -0.040579
0.69509 21.37792 8.73880 0.187794 0.146219 0.176024
1.46387 22.96110 9.12624 -0.167040 -0.168728 0.043262
0.01800 23.05645 7.17927 0.170697 -0.097210 -0.217274
1.02237 21.84220 6.31663 -0.010113 0.053704 -0.219685
1.70376 23.47459 6.74820 -0.316369 -0.309270 -0.185035
8.76893 25.85848 6.53652 -0.055893 0.044802 -0.204606
8.22592 25.56532 4.84220 -0.005439 -0.063907 0.208004
8.25734 28.00290 5.33688 -0.066052 -0.072748 0.096542
7.14899 27.73698 6.72796 -0.015200 0.094675 -0.194781
6.58816 27.44504 5.03872 0.077702 0.037272 0.164616
6.63418 25.87825 8.76319 0.084782 0.004946 0.131709
6.22158 25.53004 10.47599 0.111835 -0.031735 -0.106177
7.93185 27.20720 11.23961 -0.146586 0.059240 -0.160745
6.68991 27.94373 10.15512 0.087630 0.251466 0.068500
8.33946 27.54994 9.52978 -0.200784 0.092027 0.147579
8.95535 22.17689 7.50403 0.065060 -0.148245 -0.126295
9.40973 23.87129 7.26224 0.074923 0.007916 -0.050216
5.21573 21.95555 6.72996 -0.048608 -0.079069 -0.118162
7.55899 21.28837 9.81094 0.216521 -0.374653 0.105003
6.83517 22.32609 11.07642 0.111516 -0.114161 0.061530
8.61932 23.21286 7.64786 -0.085410 -0.042974 0.077626
5.42141 22.85778 7.32907 -0.051919 -0.101333 -0.001046
7.08192 22.24916 10.00861 0.177219 -0.190552 -0.016412
10.12507 23.26946 11.56925 0.059719 -0.034644 -0.000791
10.81910 24.59537 11.82109 0.014386 0.000636 0.034040
3.38444 23.85475 10.33079 -0.163811 -0.177749 -0.087279
3.34467 24.61942 11.63331 0.255550 0.082811 0.187217
4.29687 23.90694 7.07572 0.057957 -0.074021 -0.033110
3.94269 24.11455 5.60148 0.003335 -0.001341 0.028529
6.89318 22.89320 3.91576 0.033609 -0.059106 -0.101884
7.98948 22.85563 2.86630 -0.050175 0.004921 0.027133
1.44073 22.12523 8.41796 -0.684065 -0.230645 -0.518539
1.03878 22.64697 7.05712 -0.081625 0.438838 0.316739
7.90692 25.92897 5.84119 0.098604 -0.012223 -0.021330
7.44535 27.36769 5.73090 -0.166912 -0.015687 0.057347
7.03214 25.86673 9.79838 0.040027 0.069552 0.207935
7.52717 27.23614 10.21183 -0.014420 0.043109 -0.163845
-----------------------------------------------------------------------------------
total drift: 0.160155 -0.190405 0.026269
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1553.3741154038 eV
energy without entropy= -1553.3871582622 energy(sigma->0) = -1553.37846302
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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 %