vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.01.15 21:52:53
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 0.991 0.369 0.270- 3 2.37 147 2.37 14 2.37 2 2.37
2 0.991 0.437 0.187- 4 2.37 148 2.37 13 2.37 1 2.37
3 0.116 0.369 0.354- 32 2.37 1 2.37 49 2.37 20 2.37
4 0.116 0.437 0.104- 47 2.37 2 2.37 50 2.37 35 2.37
5 0.992 0.641 0.268- 206 1.70 7 2.36 10 2.38 151 2.38
6 0.993 0.163 0.188- 194 1.69 152 2.38 8 2.38 9 2.39
7 0.117 0.643 0.351- 207 1.66 5 2.36 53 2.37 28 2.41
8 0.118 0.163 0.103- 195 1.69 6 2.38 54 2.38 43 2.39
9 0.991 0.233 0.270- 14 2.37 155 2.38 11 2.38 6 2.39
10 0.990 0.572 0.187- 13 2.36 156 2.37 5 2.38 12 2.38
11 0.116 0.233 0.354- 32 2.37 57 2.38 9 2.38 24 2.39
12 0.115 0.572 0.102- 47 2.35 58 2.37 10 2.38 39 2.39
13 0.991 0.505 0.270- 10 2.36 15 2.37 159 2.37 2 2.37
14 0.991 0.301 0.187- 9 2.37 16 2.37 160 2.37 1 2.37
15 0.116 0.505 0.354- 20 2.37 13 2.37 61 2.37 28 2.38
16 0.116 0.301 0.104- 43 2.37 35 2.37 14 2.37 62 2.37
17 0.991 0.369 0.604- 30 2.37 19 2.37 163 2.37 18 2.37
18 0.991 0.437 0.520- 29 2.37 20 2.37 164 2.37 17 2.37
19 0.116 0.369 0.687- 17 2.37 65 2.37 48 2.37 36 2.37
20 0.116 0.437 0.437- 15 2.37 18 2.37 66 2.37 3 2.37
21 0.995 0.642 0.603- 208 1.69 23 2.38 167 2.38 122 2.39
22 0.993 0.163 0.521- 196 1.69 24 2.38 168 2.38 25 2.39
23 0.118 0.641 0.689- 209 1.70 69 2.37 21 2.38 44 2.38
24 0.118 0.163 0.436- 197 1.69 22 2.38 70 2.38 11 2.39
25 0.991 0.233 0.603- 30 2.37 171 2.38 27 2.38 22 2.39
26 0.491 0.575 0.522- 124 2.39 76 2.39 125 2.41 117 2.43
27 0.116 0.233 0.688- 48 2.37 73 2.38 25 2.38 40 2.39
28 0.116 0.574 0.435- 15 2.38 122 2.39 74 2.39 7 2.41
29 0.991 0.505 0.604- 18 2.37 31 2.37 175 2.37 122 2.37
30 0.991 0.301 0.520- 25 2.37 17 2.37 32 2.37 176 2.37
31 0.116 0.505 0.687- 44 2.36 29 2.37 77 2.37 36 2.37
32 0.116 0.301 0.437- 11 2.37 3 2.37 30 2.37 78 2.37
33 0.991 0.369 0.937- 46 2.37 35 2.37 179 2.37 34 2.37
34 0.991 0.437 0.854- 45 2.37 36 2.37 180 2.37 33 2.37
35 0.116 0.369 0.020- 16 2.37 33 2.37 81 2.37 4 2.37
36 0.116 0.437 0.770- 34 2.37 82 2.37 31 2.37 19 2.37
37 0.993 0.642 0.936- 210 1.69 39 2.38 183 2.38 138 2.39
38 0.993 0.163 0.854- 198 1.69 184 2.38 40 2.38 41 2.39
39 0.117 0.642 0.021- 211 1.69 85 2.37 37 2.38 12 2.39
40 0.118 0.163 0.770- 199 1.69 86 2.38 38 2.38 27 2.39
41 0.991 0.233 0.936- 46 2.37 43 2.38 187 2.38 38 2.39
42 0.492 0.572 0.856- 141 2.35 92 2.37 140 2.38 133 2.39
43 0.116 0.233 0.021- 16 2.37 41 2.38 89 2.38 8 2.39
44 0.116 0.572 0.771- 31 2.36 23 2.38 138 2.38 90 2.38
45 0.991 0.505 0.937- 138 2.36 34 2.37 47 2.37 191 2.37
46 0.991 0.301 0.854- 41 2.37 33 2.37 48 2.37 192 2.37
47 0.116 0.505 0.020- 12 2.35 4 2.37 45 2.37 93 2.37
48 0.116 0.301 0.770- 27 2.37 46 2.37 94 2.37 19 2.37
49 0.241 0.369 0.270- 3 2.37 51 2.37 62 2.37 50 2.37
50 0.241 0.437 0.187- 4 2.37 52 2.37 61 2.37 49 2.37
51 0.366 0.369 0.354- 80 2.37 49 2.37 97 2.37 68 2.37
52 0.366 0.437 0.104- 95 2.37 50 2.37 98 2.37 83 2.37
53 0.242 0.641 0.266- 212 1.70 58 2.37 55 2.37 7 2.37
54 0.243 0.163 0.188- 200 1.69 56 2.38 8 2.38 57 2.39
55 0.365 0.642 0.352- 213 1.66 53 2.37 101 2.38 76 2.40
56 0.368 0.163 0.103- 201 1.69 102 2.38 54 2.38 91 2.39
57 0.241 0.233 0.270- 62 2.37 11 2.38 59 2.38 54 2.39
58 0.241 0.572 0.186- 61 2.36 53 2.37 12 2.37 60 2.38
59 0.366 0.233 0.354- 80 2.37 105 2.38 57 2.38 72 2.39
60 0.366 0.572 0.103- 95 2.36 58 2.38 106 2.38 87 2.39
61 0.241 0.505 0.270- 58 2.36 15 2.37 63 2.37 50 2.37
62 0.241 0.301 0.187- 57 2.37 16 2.37 64 2.37 49 2.37
63 0.366 0.505 0.354- 68 2.37 61 2.37 109 2.37 76 2.38
64 0.366 0.301 0.104- 91 2.37 83 2.37 62 2.37 110 2.37
65 0.241 0.369 0.604- 78 2.37 67 2.37 19 2.37 66 2.37
66 0.241 0.437 0.520- 77 2.37 68 2.37 20 2.37 65 2.37
67 0.366 0.369 0.687- 65 2.37 113 2.37 96 2.37 84 2.37
68 0.366 0.437 0.437- 63 2.37 66 2.37 114 2.37 51 2.37
69 0.245 0.641 0.607- 214 1.67 71 2.37 23 2.37 74 2.40
70 0.243 0.163 0.521- 202 1.69 72 2.38 24 2.38 73 2.39
71 0.368 0.640 0.693- 215 1.70 92 2.35 117 2.37 69 2.37
72 0.368 0.163 0.436- 203 1.69 70 2.38 118 2.38 59 2.39
73 0.241 0.233 0.603- 78 2.37 27 2.38 75 2.38 70 2.39
74 0.241 0.573 0.521- 77 2.38 76 2.39 28 2.39 69 2.40
75 0.366 0.233 0.688- 96 2.37 121 2.38 73 2.38 88 2.39
76 0.366 0.573 0.436- 63 2.38 74 2.39 26 2.39 55 2.40
77 0.241 0.505 0.604- 66 2.37 31 2.37 79 2.37 74 2.38
78 0.241 0.301 0.520- 73 2.37 65 2.37 32 2.37 80 2.37
79 0.366 0.505 0.687- 92 2.36 77 2.37 125 2.37 84 2.37
80 0.366 0.301 0.437- 59 2.37 51 2.37 78 2.37 126 2.37
81 0.241 0.369 0.937- 94 2.37 83 2.37 35 2.37 82 2.37
82 0.241 0.437 0.854- 93 2.37 84 2.37 36 2.37 81 2.37
83 0.366 0.369 0.020- 64 2.37 81 2.37 129 2.37 52 2.37
84 0.366 0.437 0.770- 82 2.37 130 2.37 79 2.37 67 2.37
85 0.243 0.642 0.938- 216 1.70 39 2.37 87 2.38 90 2.39
86 0.243 0.163 0.854- 204 1.69 40 2.38 88 2.38 89 2.39
87 0.368 0.642 0.021- 217 1.69 133 2.38 85 2.38 60 2.39
88 0.368 0.163 0.770- 205 1.69 134 2.38 86 2.38 75 2.39
89 0.241 0.233 0.936- 94 2.37 91 2.38 43 2.38 86 2.39
90 0.241 0.572 0.856- 93 2.35 92 2.37 44 2.38 85 2.39
91 0.366 0.233 0.021- 64 2.37 89 2.38 137 2.38 56 2.39
92 0.367 0.571 0.773- 71 2.35 79 2.36 42 2.37 90 2.37
93 0.241 0.505 0.937- 90 2.35 82 2.37 47 2.37 95 2.37
94 0.241 0.301 0.854- 89 2.37 81 2.37 48 2.37 96 2.37
95 0.366 0.505 0.020- 60 2.36 52 2.37 93 2.37 141 2.37
96 0.366 0.301 0.770- 75 2.37 94 2.37 142 2.37 67 2.37
97 0.491 0.369 0.270- 51 2.37 99 2.37 110 2.37 98 2.37
98 0.491 0.437 0.187- 52 2.37 100 2.37 109 2.37 97 2.37
99 0.616 0.369 0.354- 128 2.37 97 2.37 145 2.37 116 2.37
100 0.616 0.437 0.104- 143 2.37 98 2.37 146 2.37 131 2.37
101 0.492 0.642 0.270- 230 1.70 103 2.38 55 2.38 106 2.39
102 0.493 0.163 0.188- 218 1.69 104 2.38 56 2.38 105 2.39
103 0.619 0.641 0.351- 231 1.68 149 2.37 101 2.38 124 2.39
104 0.618 0.163 0.103- 219 1.69 102 2.38 150 2.38 139 2.39
105 0.491 0.233 0.270- 110 2.37 59 2.38 107 2.38 102 2.39
106 0.491 0.573 0.188- 109 2.37 108 2.38 60 2.38 101 2.39
107 0.616 0.233 0.354- 128 2.37 153 2.38 105 2.38 120 2.39
108 0.616 0.573 0.103- 143 2.36 154 2.38 106 2.38 135 2.39
109 0.491 0.505 0.270- 106 2.37 63 2.37 111 2.37 98 2.37
110 0.491 0.301 0.187- 105 2.37 64 2.37 112 2.37 97 2.37
111 0.616 0.505 0.354- 116 2.37 109 2.37 157 2.37 124 2.38
112 0.616 0.301 0.104- 139 2.37 131 2.37 110 2.37 158 2.37
113 0.491 0.369 0.604- 126 2.37 115 2.37 67 2.37 114 2.37
114 0.491 0.437 0.520- 125 2.37 116 2.37 68 2.37 113 2.37
115 0.616 0.369 0.687- 113 2.37 161 2.37 144 2.37 132 2.37
116 0.616 0.437 0.437- 111 2.37 114 2.37 162 2.37 99 2.37
117 0.492 0.644 0.609- 232 1.67 71 2.37 119 2.38 26 2.43
118 0.493 0.163 0.521- 220 1.69 120 2.38 72 2.38 121 2.39
119 0.619 0.642 0.690- 233 1.70 117 2.38 140 2.38 165 2.38
120 0.618 0.163 0.436- 221 1.69 118 2.38 166 2.38 107 2.39
121 0.491 0.233 0.603- 126 2.37 75 2.38 123 2.38 118 2.39
122 0.992 0.573 0.521- 29 2.37 172 2.38 28 2.39 21 2.39
123 0.616 0.233 0.688- 144 2.37 169 2.38 121 2.38 136 2.39
124 0.615 0.573 0.437- 111 2.38 170 2.39 26 2.39 103 2.39
125 0.491 0.505 0.604- 114 2.37 79 2.37 127 2.37 26 2.41
126 0.491 0.301 0.520- 121 2.37 113 2.37 80 2.37 128 2.37
127 0.616 0.505 0.687- 140 2.36 125 2.37 173 2.37 132 2.37
128 0.616 0.301 0.437- 107 2.37 99 2.37 126 2.37 174 2.37
129 0.491 0.369 0.937- 142 2.37 131 2.37 83 2.37 130 2.37
130 0.491 0.437 0.854- 141 2.37 132 2.37 84 2.37 129 2.37
131 0.616 0.369 0.020- 112 2.37 129 2.37 177 2.37 100 2.37
132 0.616 0.437 0.770- 130 2.37 178 2.37 127 2.37 115 2.37
133 0.493 0.642 0.937- 234 1.69 135 2.38 87 2.38 42 2.39
134 0.493 0.163 0.854- 222 1.69 88 2.38 136 2.38 137 2.39
135 0.618 0.642 0.021- 235 1.69 133 2.38 181 2.38 108 2.39
136 0.618 0.163 0.770- 223 1.69 182 2.38 134 2.38 123 2.39
137 0.491 0.233 0.936- 142 2.37 139 2.38 91 2.38 134 2.39
138 0.991 0.572 0.855- 45 2.36 44 2.38 188 2.38 37 2.39
139 0.616 0.233 0.021- 112 2.37 137 2.38 185 2.38 104 2.39
140 0.616 0.572 0.771- 127 2.36 186 2.38 42 2.38 119 2.38
141 0.491 0.505 0.937- 42 2.35 130 2.37 95 2.37 143 2.37
142 0.491 0.301 0.854- 137 2.37 129 2.37 96 2.37 144 2.37
143 0.616 0.505 0.020- 108 2.36 100 2.37 141 2.37 189 2.37
144 0.616 0.301 0.770- 123 2.37 142 2.37 190 2.37 115 2.37
145 0.741 0.369 0.270- 99 2.37 147 2.37 158 2.37 146 2.37
146 0.741 0.437 0.187- 100 2.37 148 2.37 157 2.37 145 2.37
147 0.866 0.369 0.354- 176 2.37 145 2.37 1 2.37 164 2.37
148 0.866 0.437 0.104- 191 2.37 146 2.37 2 2.37 179 2.37
149 0.744 0.641 0.268- 236 1.70 103 2.37 154 2.37 151 2.38
150 0.743 0.163 0.188- 224 1.69 104 2.38 152 2.38 153 2.39
151 0.868 0.642 0.353- 237 1.69 5 2.38 149 2.38 172 2.39
152 0.868 0.163 0.103- 225 1.69 150 2.38 6 2.38 187 2.39
153 0.741 0.233 0.270- 158 2.37 107 2.38 155 2.38 150 2.39
154 0.742 0.572 0.186- 157 2.36 156 2.37 149 2.37 108 2.38
155 0.866 0.233 0.354- 176 2.37 9 2.38 153 2.38 168 2.39
156 0.866 0.572 0.102- 191 2.35 154 2.37 10 2.37 183 2.39
157 0.741 0.505 0.270- 154 2.36 111 2.37 159 2.37 146 2.37
158 0.741 0.301 0.187- 153 2.37 112 2.37 160 2.37 145 2.37
159 0.866 0.505 0.354- 172 2.36 164 2.37 13 2.37 157 2.37
160 0.866 0.301 0.104- 187 2.37 179 2.37 14 2.37 158 2.37
161 0.741 0.369 0.604- 174 2.37 163 2.37 115 2.37 162 2.37
162 0.741 0.437 0.520- 173 2.37 164 2.37 116 2.37 161 2.37
163 0.866 0.369 0.687- 17 2.37 161 2.37 192 2.37 180 2.37
164 0.866 0.437 0.437- 159 2.37 18 2.37 162 2.37 147 2.37
165 0.743 0.642 0.604- 238 1.69 167 2.38 119 2.38 170 2.39
166 0.743 0.163 0.521- 226 1.69 168 2.38 120 2.38 169 2.39
167 0.869 0.642 0.687- 239 1.70 165 2.38 21 2.38 188 2.39
168 0.868 0.163 0.436- 227 1.69 166 2.38 22 2.38 155 2.39
169 0.741 0.233 0.603- 174 2.37 123 2.38 171 2.38 166 2.39
170 0.741 0.573 0.521- 173 2.36 172 2.38 124 2.39 165 2.39
171 0.866 0.233 0.688- 192 2.37 25 2.38 169 2.38 184 2.39
172 0.866 0.573 0.436- 159 2.36 170 2.38 122 2.38 151 2.39
173 0.741 0.505 0.604- 170 2.36 162 2.37 127 2.37 175 2.37
174 0.741 0.301 0.520- 169 2.37 161 2.37 128 2.37 176 2.37
175 0.866 0.505 0.687- 188 2.36 173 2.37 29 2.37 180 2.37
176 0.866 0.301 0.437- 155 2.37 147 2.37 30 2.37 174 2.37
177 0.741 0.369 0.937- 190 2.37 179 2.37 131 2.37 178 2.37
178 0.741 0.437 0.854- 189 2.37 180 2.37 132 2.37 177 2.37
179 0.866 0.369 0.020- 160 2.37 33 2.37 177 2.37 148 2.37
180 0.866 0.437 0.770- 34 2.37 178 2.37 175 2.37 163 2.37
181 0.743 0.642 0.937- 240 1.69 183 2.37 135 2.38 186 2.39
182 0.743 0.163 0.854- 228 1.69 136 2.38 184 2.38 185 2.39
183 0.868 0.642 0.021- 241 1.69 181 2.37 37 2.38 156 2.39
184 0.868 0.163 0.770- 229 1.69 38 2.38 182 2.38 171 2.39
185 0.741 0.233 0.936- 190 2.37 187 2.38 139 2.38 182 2.39
186 0.742 0.573 0.855- 189 2.36 140 2.38 188 2.38 181 2.39
187 0.866 0.233 0.021- 160 2.37 185 2.38 41 2.38 152 2.39
188 0.866 0.573 0.770- 175 2.36 138 2.38 186 2.38 167 2.39
189 0.741 0.505 0.937- 186 2.36 178 2.37 143 2.37 191 2.37
190 0.741 0.301 0.854- 185 2.37 177 2.37 144 2.37 192 2.37
191 0.866 0.505 0.020- 156 2.35 148 2.37 45 2.37 189 2.37
192 0.866 0.301 0.770- 171 2.37 46 2.37 190 2.37 163 2.37
193 0.480 0.760 0.558- 242 1.54 243 1.55 244 1.65 232 1.86
194 0.998 0.117 0.253- 270 1.00 6 1.69
195 0.123 0.117 0.037- 247 1.00 8 1.69
196 0.998 0.117 0.587- 272 1.00 22 1.69
197 0.123 0.117 0.371- 249 1.00 24 1.69
198 0.998 0.117 0.920- 274 1.00 38 1.69
199 0.123 0.117 0.704- 251 1.00 40 1.69
200 0.248 0.117 0.253- 252 1.00 54 1.69
201 0.373 0.117 0.037- 253 1.00 56 1.69
202 0.248 0.117 0.587- 254 1.00 70 1.69
203 0.373 0.117 0.371- 255 1.00 72 1.69
204 0.248 0.117 0.920- 256 1.00 86 1.69
205 0.373 0.117 0.704- 257 1.00 88 1.69
206 0.997 0.687 0.202- 282 1.00 5 1.70
207 0.122 0.692 0.405- 259 0.99 7 1.66
208 0.003 0.688 0.539- 284 1.00 21 1.69
209 0.123 0.687 0.755- 260 1.00 23 1.70
210 0.998 0.688 0.871- 286 1.00 37 1.69
211 0.121 0.688 0.086- 262 1.01 39 1.69
212 0.248 0.687 0.201- 263 1.00 53 1.70
213 0.364 0.690 0.412- 264 1.00 55 1.66
214 0.251 0.688 0.545- 312 1.02 69 1.67
215 0.372 0.686 0.758- 265 1.01 71 1.70
216 0.247 0.688 0.872- 266 1.00 85 1.70
217 0.373 0.688 0.087- 267 1.01 87 1.69
218 0.498 0.117 0.253- 246 1.00 102 1.69
219 0.623 0.117 0.037- 271 1.00 104 1.69
220 0.498 0.117 0.587- 248 1.00 118 1.69
221 0.623 0.117 0.371- 273 1.00 120 1.69
222 0.498 0.117 0.920- 250 1.00 134 1.69
223 0.623 0.117 0.704- 275 1.00 136 1.69
224 0.748 0.117 0.253- 276 1.00 150 1.69
225 0.873 0.117 0.037- 277 1.00 152 1.69
226 0.748 0.117 0.587- 278 1.00 166 1.69
227 0.873 0.117 0.371- 279 1.00 168 1.69
228 0.748 0.117 0.920- 280 1.00 182 1.69
229 0.873 0.117 0.704- 281 1.00 184 1.69
230 0.498 0.688 0.204- 258 1.00 101 1.70
231 0.634 0.687 0.415- 283 0.97 103 1.68
232 0.488 0.695 0.556- 117 1.67 193 1.86
233 0.626 0.687 0.757- 285 1.00 119 1.70
234 0.498 0.688 0.871- 261 1.01 133 1.69
235 0.623 0.688 0.087- 287 1.00 135 1.69
236 0.748 0.687 0.203- 288 1.00 149 1.70
237 0.874 0.687 0.419- 289 1.00 151 1.69
238 0.747 0.687 0.538- 313 1.01 165 1.69
239 0.874 0.688 0.753- 291 1.00 167 1.70
240 0.749 0.688 0.871- 292 1.01 181 1.69
241 0.872 0.688 0.086- 293 1.00 183 1.69
242 0.392 0.781 0.537- 320 1.46 193 1.54
243 0.519 0.771 0.643- 314 1.35 193 1.55
244 0.548 0.771 0.483- 316 1.33 193 1.65
245 0.251 0.783 0.607- 290 1.24 318 1.42
246 0.449 0.115 0.293- 218 1.00
247 0.074 0.115 0.997- 195 1.00
248 0.449 0.115 0.627- 220 1.00
249 0.074 0.115 0.331- 197 1.00
250 0.449 0.115 0.960- 222 1.00
251 0.074 0.115 0.664- 199 1.00
252 0.199 0.115 0.293- 200 1.00
253 0.324 0.115 0.997- 201 1.00
254 0.199 0.115 0.626- 202 1.00
255 0.324 0.115 0.331- 203 1.00
256 0.199 0.115 0.960- 204 1.00
257 0.324 0.115 0.664- 205 1.00
258 0.449 0.691 0.164- 230 1.00
259 0.088 0.693 0.456- 207 0.99
260 0.073 0.689 0.795- 209 1.00
261 0.449 0.690 0.831- 234 1.01
262 0.073 0.690 0.126- 211 1.01
263 0.199 0.690 0.162- 212 1.00
264 0.320 0.690 0.457- 213 1.00
265 0.323 0.689 0.798- 215 1.01
266 0.198 0.690 0.832- 216 1.00
267 0.324 0.690 0.127- 217 1.01
268 0.157 0.783 0.692- 318 1.09
269 0.192 0.867 0.661- 319 1.09
270 0.949 0.115 0.293- 194 1.00
271 0.574 0.115 0.997- 219 1.00
272 0.949 0.115 0.626- 196 1.00
273 0.574 0.115 0.331- 221 1.00
274 0.949 0.115 0.960- 198 1.00
275 0.574 0.115 0.664- 223 1.00
276 0.699 0.115 0.293- 224 1.00
277 0.824 0.115 0.997- 225 1.00
278 0.699 0.115 0.627- 226 1.00
279 0.824 0.115 0.331- 227 1.00
280 0.699 0.115 0.960- 228 1.00
281 0.824 0.115 0.664- 229 1.00
282 0.948 0.690 0.162- 206 1.00
283 0.592 0.710 0.431- 231 0.97
284 0.956 0.691 0.497- 208 1.00
285 0.576 0.690 0.796- 233 1.00
286 0.949 0.690 0.831- 210 1.00
287 0.574 0.690 0.127- 235 1.00
288 0.699 0.690 0.164- 236 1.00
289 0.826 0.690 0.460- 237 1.00
290 0.324 0.770 0.583- 245 1.24
291 0.825 0.690 0.794- 239 1.00
292 0.700 0.690 0.831- 240 1.01
293 0.823 0.690 0.126- 241 1.00
294 0.587 0.825 0.666- 314 1.00
295 0.485 0.835 0.653- 314 1.01
296 0.527 0.844 0.800- 315 1.03
297 0.562 0.790 0.798- 315 1.00
298 0.460 0.800 0.786- 315 0.99
299 0.643 0.798 0.536- 316 1.05
300 0.659 0.782 0.437- 316 1.02
301 0.657 0.863 0.437- 317 1.02
302 0.561 0.860 0.483- 317 1.02
303 0.576 0.844 0.384- 317 1.04
304 0.262 0.774 0.731- 318 1.10
305 0.205 0.854 0.765- 319 1.09
306 0.296 0.858 0.702- 319 1.09
307 0.414 0.799 0.416- 320 1.07
308 0.313 0.776 0.436- 320 1.07
309 0.304 0.859 0.410- 321 1.10
310 0.374 0.871 0.492- 321 1.07
311 0.273 0.847 0.511- 321 1.07
312 0.245 0.720 0.569- 214 1.02
313 0.700 0.688 0.496- 238 1.01
314 0.528 0.813 0.680- 294 1.00 295 1.01 243 1.35 315 1.50
315 0.519 0.812 0.771- 298 0.99 297 1.00 296 1.03 314 1.50
316 0.618 0.798 0.476- 300 1.02 299 1.05 244 1.33 317 1.43
317 0.602 0.844 0.443- 301 1.02 302 1.02 303 1.04 316 1.43
318 0.224 0.794 0.687- 268 1.09 304 1.10 245 1.42 319 1.51
319 0.229 0.846 0.704- 306 1.09 305 1.09 269 1.09 318 1.51
320 0.362 0.799 0.459- 307 1.07 308 1.07 242 1.46 321 1.47
321 0.326 0.847 0.469- 311 1.07 310 1.07 309 1.10 320 1.47
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.4677200000
B/A-ratio = 1.0606611705
C/A-ratio = 1.8404600032
Lattice vectors:
A1 = ( -15.4677200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 16.4060100000)
A3 = ( 0.0000000000, 28.4677200000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 7224.0702
direct lattice vectors reciprocal lattice vectors
15.467720000 0.000000000 0.000000000 0.064650769 0.000000000 0.000000000
0.000000000 28.467720000 0.000000000 0.000000000 0.035127506 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
15.467720000 28.467720000 16.406010000 0.064650769 0.035127506 0.060953273
position of ions in fractional coordinates (direct lattice)
0.990877920 0.368757260 0.270480040
0.990877920 0.436675070 0.187146700
0.115877920 0.368757260 0.353813370
0.115877920 0.436675070 0.103813370
0.992154100 0.641338320 0.267830960
0.992697410 0.163110900 0.187679250
0.117324950 0.642897940 0.350552000
0.117695100 0.163113560 0.103127150
0.990954830 0.232647880 0.269523090
0.990428200 0.572128940 0.186973830
0.115977700 0.232724990 0.354453020
0.115438550 0.572383150 0.102431560
0.990877920 0.504592870 0.270480040
0.990877920 0.300839460 0.187146700
0.115877920 0.504592870 0.353813370
0.115877920 0.300839460 0.103813370
0.990877920 0.368757260 0.603813370
0.990877920 0.436675070 0.520480040
0.115877920 0.368757260 0.687146700
0.115877920 0.436675070 0.437146700
0.994696470 0.642011050 0.603172750
0.992965660 0.163186800 0.520916720
0.118454270 0.641037050 0.688919380
0.117942290 0.163227560 0.436366100
0.990914600 0.232642720 0.602908580
0.490733960 0.575021270 0.522252650
0.115898720 0.232668040 0.687899370
0.116392870 0.573847320 0.435393470
0.990877920 0.504592870 0.603813370
0.990877920 0.300839460 0.520480040
0.115877920 0.504592870 0.687146700
0.115877920 0.300839460 0.437146700
0.990877920 0.368757260 0.937146700
0.990877920 0.436675070 0.853813370
0.115877920 0.368757260 0.020480040
0.115877920 0.436675070 0.770480040
0.992651520 0.641854780 0.936389260
0.992915850 0.163205150 0.854301760
0.117228480 0.641976860 0.021136480
0.117941120 0.163178190 0.769758850
0.990941870 0.232652690 0.936348720
0.492065440 0.572405390 0.855852210
0.115920470 0.232664280 0.021311870
0.116028650 0.572116730 0.770680910
0.990877920 0.504592870 0.937146700
0.990877920 0.300839460 0.853813370
0.115877920 0.504592870 0.020480040
0.115877920 0.300839460 0.770480040
0.240877920 0.368757260 0.270480040
0.240877920 0.436675070 0.187146700
0.365877920 0.368757260 0.353813370
0.365877920 0.436675070 0.103813370
0.241940740 0.640860050 0.266177640
0.242695330 0.163115670 0.187677250
0.364940430 0.642432190 0.352112830
0.367688670 0.163119320 0.103123240
0.240968340 0.232647400 0.269528310
0.240678670 0.571792980 0.185964880
0.365980090 0.232724290 0.354456440
0.366298130 0.572466440 0.102670950
0.240877920 0.504592870 0.270480040
0.240877920 0.300839460 0.187146700
0.365877920 0.504592870 0.353813370
0.365877920 0.300839460 0.103813370
0.240877920 0.368757260 0.603813370
0.240877920 0.436675070 0.520480040
0.365877920 0.368757260 0.687146700
0.365877920 0.436675070 0.437146700
0.244977410 0.641274820 0.606960910
0.242964700 0.163222510 0.520931630
0.367990960 0.639938860 0.693148810
0.367923430 0.163244010 0.436358440
0.240922640 0.232659890 0.602964760
0.241275810 0.573305150 0.520989930
0.365944180 0.232658130 0.687906110
0.366351600 0.573443150 0.435900100
0.240877920 0.504592870 0.603813370
0.240877920 0.300839460 0.520480040
0.365877920 0.504592870 0.687146700
0.365877920 0.300839460 0.437146700
0.240877920 0.368757260 0.937146700
0.240877920 0.436675070 0.853813370
0.365877920 0.368757260 0.020480040
0.365877920 0.436675070 0.770480040
0.242522930 0.641855800 0.937548800
0.242913920 0.163224690 0.854313700
0.368095840 0.642067980 0.021262470
0.367938330 0.163166880 0.769759250
0.240941120 0.232660250 0.936397760
0.240817560 0.572442680 0.855572520
0.365943280 0.232666140 0.021311150
0.366789470 0.571169290 0.772861200
0.240877920 0.504592870 0.937146700
0.240877920 0.300839460 0.853813370
0.365877920 0.504592870 0.020480040
0.365877920 0.300839460 0.770480040
0.490877920 0.368757260 0.270480040
0.490877920 0.436675070 0.187146700
0.615877920 0.368757260 0.353813370
0.615877920 0.436675070 0.103813370
0.491624650 0.642454320 0.269772160
0.492698120 0.163129240 0.187642770
0.618624970 0.641313230 0.351367640
0.617701870 0.163119920 0.103119730
0.490954830 0.232647880 0.269523090
0.490992330 0.572768300 0.188089830
0.615977700 0.232724990 0.354453020
0.615880860 0.572540670 0.102958250
0.490877920 0.504592870 0.270480040
0.490877920 0.300839460 0.187146700
0.615877920 0.504592870 0.353813370
0.615877920 0.300839460 0.103813370
0.490877920 0.368757260 0.603813370
0.490877920 0.436675070 0.520480040
0.615877920 0.368757260 0.687146700
0.615877920 0.436675070 0.437146700
0.491808560 0.644307900 0.608910430
0.492964690 0.163218660 0.520868940
0.619120580 0.641566920 0.689772890
0.617968860 0.163253700 0.436375300
0.490914600 0.232642720 0.602908580
0.991639870 0.572729380 0.520868230
0.615898720 0.232668040 0.687899370
0.615447280 0.573106490 0.436579500
0.490877920 0.504592870 0.603813370
0.490877920 0.300839460 0.520480040
0.615877920 0.504592870 0.687146700
0.615877920 0.300839460 0.437146700
0.490877920 0.368757260 0.937146700
0.490877920 0.436675070 0.853813370
0.615877920 0.368757260 0.020480040
0.615877920 0.436675070 0.770480040
0.493215970 0.642044130 0.937119460
0.492909520 0.163216890 0.854293900
0.618177850 0.642017090 0.021276590
0.617943630 0.163186470 0.769771780
0.490941870 0.232652690 0.936348720
0.990841060 0.572432570 0.854761660
0.615920470 0.232664280 0.021311870
0.616486460 0.572101500 0.770512010
0.490877920 0.504592870 0.937146700
0.490877920 0.300839460 0.853813370
0.615877920 0.504592870 0.020480040
0.615877920 0.300839460 0.770480040
0.740877920 0.368757260 0.270480040
0.740877920 0.436675070 0.187146700
0.865877920 0.368757260 0.353813370
0.865877920 0.436675070 0.103813370
0.743558420 0.640829170 0.267883410
0.742699320 0.163121660 0.187659970
0.868070380 0.641684420 0.353460810
0.867704730 0.163114500 0.103121090
0.740968340 0.232647400 0.269528310
0.741635060 0.571925840 0.186441160
0.865980090 0.232724290 0.354456440
0.866219290 0.572297790 0.102123390
0.740877920 0.504592870 0.270480040
0.740877920 0.300839460 0.187146700
0.865877920 0.504592870 0.353813370
0.865877920 0.300839460 0.103813370
0.740877920 0.368757260 0.603813370
0.740877920 0.436675070 0.520480040
0.865877920 0.368757260 0.687146700
0.865877920 0.436675070 0.437146700
0.743409260 0.641571230 0.604106490
0.742984840 0.163215830 0.520944310
0.869157960 0.642075530 0.687483140
0.867942770 0.163225210 0.436357860
0.740922640 0.232659890 0.602964760
0.741017670 0.572600740 0.521118050
0.865944180 0.232658130 0.687906110
0.866213990 0.572662460 0.436389620
0.740877920 0.504592870 0.603813370
0.740877920 0.300839460 0.520480040
0.865877920 0.504592870 0.687146700
0.865877920 0.300839460 0.437146700
0.740877920 0.368757260 0.937146700
0.740877920 0.436675070 0.853813370
0.865877920 0.368757260 0.020480040
0.865877920 0.436675070 0.770480040
0.743183010 0.641889260 0.936644870
0.742918750 0.163224690 0.854321020
0.867830730 0.641821710 0.020829100
0.867939460 0.163160810 0.769766460
0.740941120 0.232660250 0.936397760
0.741511180 0.572513460 0.854726200
0.865943280 0.232666140 0.021311150
0.866323520 0.572674850 0.769515500
0.740877920 0.504592870 0.937146700
0.740877920 0.300839460 0.853813370
0.865877920 0.504592870 0.020480040
0.865877920 0.300839460 0.770480040
0.480267190 0.759750980 0.558392430
0.997931120 0.117334530 0.253482670
0.122924140 0.117352830 0.037294960
0.998087890 0.117350700 0.586639260
0.122976650 0.117437950 0.370556800
0.997979080 0.117386070 0.920044880
0.123101070 0.117398740 0.703941060
0.247941170 0.117331630 0.253477920
0.372902150 0.117351850 0.037292820
0.248101240 0.117400770 0.586683090
0.372934970 0.117455990 0.370535860
0.247969210 0.117394970 0.920048040
0.373075670 0.117361610 0.703966930
0.996775400 0.687167810 0.201967810
0.121516810 0.691949390 0.404932120
0.002791210 0.687973180 0.538787790
0.122525070 0.686975110 0.754971990
0.997693130 0.687724190 0.870690780
0.121447750 0.688066910 0.086055170
0.248155010 0.686885210 0.200533850
0.363844030 0.689529370 0.412175410
0.251326830 0.687574720 0.544739530
0.371941890 0.686489500 0.758056940
0.246658720 0.687799040 0.871796270
0.373092390 0.687886010 0.086754390
0.497916140 0.117354870 0.253479110
0.622887400 0.117346950 0.037302150
0.498050640 0.117415120 0.586675520
0.622915740 0.117460670 0.370552140
0.497944570 0.117395540 0.920050470
0.623053480 0.117387960 0.703968100
0.747897580 0.117334480 0.253458440
0.872903010 0.117351770 0.037294030
0.748038240 0.117361210 0.586644400
0.872913980 0.117421200 0.370570260
0.747937620 0.117388920 0.920039630
0.873055370 0.117361290 0.703986360
0.497997420 0.688161200 0.203625620
0.633683890 0.687084370 0.414617890
0.488099410 0.694605790 0.556265260
0.625817110 0.686642500 0.757174200
0.498279470 0.687850100 0.871404200
0.623027560 0.687844210 0.086983620
0.748312500 0.687265010 0.203142620
0.874218470 0.687389820 0.419386300
0.747343090 0.687200340 0.538023870
0.873517880 0.687925050 0.753438910
0.749184430 0.687759410 0.871312280
0.872102970 0.687830180 0.086017500
0.392017540 0.781320410 0.536975370
0.519063860 0.770917650 0.643463010
0.547523160 0.770965380 0.482580220
0.251241370 0.782692470 0.607116850
0.448954210 0.114887610 0.293298100
0.073984920 0.114837310 0.997474110
0.449111110 0.114973190 0.626511940
0.073987970 0.114935010 0.330775250
0.448982400 0.114911260 0.959846360
0.074150740 0.114905720 0.664133540
0.198977600 0.114832950 0.293288900
0.323967290 0.114856500 0.997459840
0.199151090 0.114928920 0.626498640
0.323958390 0.114984030 0.330724330
0.198998740 0.114888550 0.959829360
0.324141270 0.114923240 0.664123660
0.449024580 0.690645690 0.163763440
0.088259580 0.693381630 0.456246450
0.073299310 0.689179520 0.794697180
0.449139780 0.689787810 0.831399500
0.072654020 0.690247760 0.126336890
0.198530000 0.690139140 0.161628240
0.320321180 0.689796390 0.456955970
0.322968550 0.688628220 0.798202500
0.197804960 0.689582650 0.831586190
0.323880760 0.689941150 0.126824710
0.156951470 0.782516010 0.691592200
0.191689110 0.866589230 0.660637600
0.948968400 0.114819290 0.293281740
0.573962470 0.114860100 0.997459950
0.949146570 0.114864470 0.626446520
0.573955610 0.115025520 0.330717970
0.949006660 0.114865190 0.959814570
0.574128020 0.114969160 0.664120110
0.698952860 0.114865360 0.293287730
0.823972470 0.114841750 0.997466450
0.699127050 0.114932500 0.626503770
0.823956830 0.114954210 0.330750400
0.698983390 0.114891320 0.959835040
0.824129080 0.114893800 0.664155840
0.947679950 0.689830110 0.162326080
0.591829310 0.710333090 0.431387380
0.956063420 0.690610510 0.497106450
0.575763820 0.689715870 0.795642320
0.948824240 0.690184580 0.830694100
0.574045470 0.690239810 0.126871000
0.699136710 0.689827610 0.163550510
0.826170410 0.689653580 0.459931810
0.323754600 0.769889480 0.583122800
0.824751050 0.690092800 0.793539750
0.700427420 0.689668850 0.830753610
0.823336430 0.690042080 0.126220890
0.586810120 0.825059500 0.665885650
0.484793330 0.834799540 0.653385970
0.527272950 0.843538020 0.799538360
0.561658010 0.790300120 0.797676850
0.460300160 0.800487520 0.786303610
0.643356050 0.797655930 0.535559670
0.659282310 0.782320320 0.436607570
0.656888730 0.862541730 0.436654890
0.561111960 0.859966560 0.483182060
0.576171540 0.843514830 0.384285320
0.261662780 0.773991050 0.731328980
0.204673430 0.853966630 0.764700370
0.296209900 0.857961330 0.701750490
0.413680680 0.798989810 0.416083220
0.313168780 0.775738290 0.435760680
0.303958660 0.859467120 0.409602010
0.374259350 0.870545010 0.492411460
0.272936690 0.846830570 0.510557450
0.245087000 0.720263960 0.568893010
0.699949120 0.687535080 0.496087240
0.528007750 0.813207110 0.680142200
0.518631410 0.811694640 0.771244910
0.617622260 0.798000850 0.476456030
0.601576170 0.843532790 0.443267820
0.223549450 0.794268430 0.687332370
0.229466900 0.846197030 0.704207440
0.361541120 0.799249850 0.458902190
0.326359890 0.846745540 0.469084900
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
245 245
246 246
247 247
248 248
249 249
250 250
251 251
252 252
253 253
254 254
255 255
256 256
257 257
258 258
259 259
260 260
261 261
262 262
263 263
264 264
265 265
266 266
267 267
268 268
269 269
270 270
271 271
272 272
273 273
274 274
275 275
276 276
277 277
278 278
279 279
280 280
281 281
282 282
283 283
284 284
285 285
286 286
287 287
288 288
289 289
290 290
291 291
292 292
293 293
294 294
295 295
296 296
297 297
298 298
299 299
300 300
301 301
302 302
303 303
304 304
305 305
306 306
307 307
308 308
309 309
310 310
311 311
312 312
313 313
314 314
315 315
316 316
317 317
318 318
319 319
320 320
321 321
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.064650769 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.035127506 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.060953273 0.000000000 0.000000000 1.000000000
Length of vectors
0.064650769 0.035127506 0.060953273
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 753
number of dos NEDOS = 301 number of ions NIONS = 321
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 896000
max r-space proj IRMAX = 1416 max aug-charges IRDMAX= 4346
dimension x,y,z NGX = 80 NGY = 140 NGZ = 80
dimension x,y,z NGXF= 160 NGYF= 280 NGZF= 160
support grid NGXF= 160 NGYF= 280 NGZF= 160
ions per type = 193 52 68 8
NGX,Y,Z is equivalent to a cutoff of 8.60, 8.18, 8.11 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.20, 16.35, 16.21 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 25.22 46.42 26.75*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
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= -0.547E-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 = 1184.0000 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 = 0.33E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 22.50 151.87
Fermi-wavevector in a.u.,A,eV,Ry = 0.895911 1.693026 10.920799 0.802656
Thomas-Fermi vector in A = 2.018303
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 161
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 : 7224.07
direct lattice vectors reciprocal lattice vectors
15.467720000 0.000000000 0.000000000 0.064650769 0.000000000 0.000000000
0.000000000 28.467720000 0.000000000 0.000000000 0.035127506 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
15.467720000 28.467720000 16.406010000 0.064650769 0.035127506 0.060953273
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.99087792 0.36875726 0.27048004
0.99087792 0.43667507 0.18714670
0.11587792 0.36875726 0.35381337
0.11587792 0.43667507 0.10381337
0.99215410 0.64133832 0.26783096
0.99269741 0.16311090 0.18767925
0.11732495 0.64289794 0.35055200
0.11769510 0.16311356 0.10312715
0.99095483 0.23264788 0.26952309
0.99042820 0.57212894 0.18697383
0.11597770 0.23272499 0.35445302
0.11543855 0.57238315 0.10243156
0.99087792 0.50459287 0.27048004
0.99087792 0.30083946 0.18714670
0.11587792 0.50459287 0.35381337
0.11587792 0.30083946 0.10381337
0.99087792 0.36875726 0.60381337
0.99087792 0.43667507 0.52048004
0.11587792 0.36875726 0.68714670
0.11587792 0.43667507 0.43714670
0.99469647 0.64201105 0.60317275
0.99296566 0.16318680 0.52091672
0.11845427 0.64103705 0.68891938
0.11794229 0.16322756 0.43636610
0.99091460 0.23264272 0.60290858
0.49073396 0.57502127 0.52225265
0.11589872 0.23266804 0.68789937
0.11639287 0.57384732 0.43539347
0.99087792 0.50459287 0.60381337
0.99087792 0.30083946 0.52048004
0.11587792 0.50459287 0.68714670
0.11587792 0.30083946 0.43714670
0.99087792 0.36875726 0.93714670
0.99087792 0.43667507 0.85381337
0.11587792 0.36875726 0.02048004
0.11587792 0.43667507 0.77048004
0.99265152 0.64185478 0.93638926
0.99291585 0.16320515 0.85430176
0.11722848 0.64197686 0.02113648
0.11794112 0.16317819 0.76975885
0.99094187 0.23265269 0.93634872
0.49206544 0.57240539 0.85585221
0.11592047 0.23266428 0.02131187
0.11602865 0.57211673 0.77068091
0.99087792 0.50459287 0.93714670
0.99087792 0.30083946 0.85381337
0.11587792 0.50459287 0.02048004
0.11587792 0.30083946 0.77048004
0.24087792 0.36875726 0.27048004
0.24087792 0.43667507 0.18714670
0.36587792 0.36875726 0.35381337
0.36587792 0.43667507 0.10381337
0.24194074 0.64086005 0.26617764
0.24269533 0.16311567 0.18767725
0.36494043 0.64243219 0.35211283
0.36768867 0.16311932 0.10312324
0.24096834 0.23264740 0.26952831
0.24067867 0.57179298 0.18596488
0.36598009 0.23272429 0.35445644
0.36629813 0.57246644 0.10267095
0.24087792 0.50459287 0.27048004
0.24087792 0.30083946 0.18714670
0.36587792 0.50459287 0.35381337
0.36587792 0.30083946 0.10381337
0.24087792 0.36875726 0.60381337
0.24087792 0.43667507 0.52048004
0.36587792 0.36875726 0.68714670
0.36587792 0.43667507 0.43714670
0.24497741 0.64127482 0.60696091
0.24296470 0.16322251 0.52093163
0.36799096 0.63993886 0.69314881
0.36792343 0.16324401 0.43635844
0.24092264 0.23265989 0.60296476
0.24127581 0.57330515 0.52098993
0.36594418 0.23265813 0.68790611
0.36635160 0.57344315 0.43590010
0.24087792 0.50459287 0.60381337
0.24087792 0.30083946 0.52048004
0.36587792 0.50459287 0.68714670
0.36587792 0.30083946 0.43714670
0.24087792 0.36875726 0.93714670
0.24087792 0.43667507 0.85381337
0.36587792 0.36875726 0.02048004
0.36587792 0.43667507 0.77048004
0.24252293 0.64185580 0.93754880
0.24291392 0.16322469 0.85431370
0.36809584 0.64206798 0.02126247
0.36793833 0.16316688 0.76975925
0.24094112 0.23266025 0.93639776
0.24081756 0.57244268 0.85557252
0.36594328 0.23266614 0.02131115
0.36678947 0.57116929 0.77286120
0.24087792 0.50459287 0.93714670
0.24087792 0.30083946 0.85381337
0.36587792 0.50459287 0.02048004
0.36587792 0.30083946 0.77048004
0.49087792 0.36875726 0.27048004
0.49087792 0.43667507 0.18714670
0.61587792 0.36875726 0.35381337
0.61587792 0.43667507 0.10381337
0.49162465 0.64245432 0.26977216
0.49269812 0.16312924 0.18764277
0.61862497 0.64131323 0.35136764
0.61770187 0.16311992 0.10311973
0.49095483 0.23264788 0.26952309
0.49099233 0.57276830 0.18808983
0.61597770 0.23272499 0.35445302
0.61588086 0.57254067 0.10295825
0.49087792 0.50459287 0.27048004
0.49087792 0.30083946 0.18714670
0.61587792 0.50459287 0.35381337
0.61587792 0.30083946 0.10381337
0.49087792 0.36875726 0.60381337
0.49087792 0.43667507 0.52048004
0.61587792 0.36875726 0.68714670
0.61587792 0.43667507 0.43714670
0.49180856 0.64430790 0.60891043
0.49296469 0.16321866 0.52086894
0.61912058 0.64156692 0.68977289
0.61796886 0.16325370 0.43637530
0.49091460 0.23264272 0.60290858
0.99163987 0.57272938 0.52086823
0.61589872 0.23266804 0.68789937
0.61544728 0.57310649 0.43657950
0.49087792 0.50459287 0.60381337
0.49087792 0.30083946 0.52048004
0.61587792 0.50459287 0.68714670
0.61587792 0.30083946 0.43714670
0.49087792 0.36875726 0.93714670
0.49087792 0.43667507 0.85381337
0.61587792 0.36875726 0.02048004
0.61587792 0.43667507 0.77048004
0.49321597 0.64204413 0.93711946
0.49290952 0.16321689 0.85429390
0.61817785 0.64201709 0.02127659
0.61794363 0.16318647 0.76977178
0.49094187 0.23265269 0.93634872
0.99084106 0.57243257 0.85476166
0.61592047 0.23266428 0.02131187
0.61648646 0.57210150 0.77051201
0.49087792 0.50459287 0.93714670
0.49087792 0.30083946 0.85381337
0.61587792 0.50459287 0.02048004
0.61587792 0.30083946 0.77048004
0.74087792 0.36875726 0.27048004
0.74087792 0.43667507 0.18714670
0.86587792 0.36875726 0.35381337
0.86587792 0.43667507 0.10381337
0.74355842 0.64082917 0.26788341
0.74269932 0.16312166 0.18765997
0.86807038 0.64168442 0.35346081
0.86770473 0.16311450 0.10312109
0.74096834 0.23264740 0.26952831
0.74163506 0.57192584 0.18644116
0.86598009 0.23272429 0.35445644
0.86621929 0.57229779 0.10212339
0.74087792 0.50459287 0.27048004
0.74087792 0.30083946 0.18714670
0.86587792 0.50459287 0.35381337
0.86587792 0.30083946 0.10381337
0.74087792 0.36875726 0.60381337
0.74087792 0.43667507 0.52048004
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position of ions in cartesian coordinates (Angst):
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15.32662222 12.43114362 3.07033063
1.79236722 10.49767843 5.80466569
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8.90575355 19.63463827 13.05331586
14.67614767 19.64798137 13.62837571
8.87917460 19.64955364 2.08144689
10.81405087 19.63781925 2.68321130
12.77897257 19.63286501 7.54564587
5.00774550 21.91699815 9.56671849
12.75701831 19.64536860 13.01882107
10.83401521 19.63329971 13.62935203
12.73513737 19.64392472 2.07078118
9.07661463 23.48756283 10.92452663
7.49864749 23.76483956 10.71945676
8.15571035 24.01360416 13.11723433
8.68756883 22.49804253 13.08669438
7.11979399 22.78805458 12.90010489
9.95125124 22.70744567 8.78639730
10.19759417 22.27087582 7.16298816
10.16057095 24.55459646 7.16376449
8.67912269 24.48128724 7.92708971
8.91206005 24.01294400 6.30458880
4.04732662 22.03376049 11.99819056
3.16583131 24.31048291 12.54568192
4.58169179 24.42420291 11.51292556
6.39869693 22.74541819 6.82626547
4.84400700 22.08350043 7.14909407
4.70154744 24.46706932 6.71993467
5.78893883 24.78243159 8.07850734
4.22170830 24.10733555 8.37621063
3.79093709 20.50427274 9.33326441
10.82661700 19.57255615 8.13881222
8.16707603 23.15015231 11.15841973
8.02204543 23.10709574 12.65305171
9.55320818 22.71726476 7.81674239
9.30501176 24.01345528 7.27225629
3.45780030 22.61101127 11.27638174
3.54932976 24.08930011 11.55323430
5.59221681 22.75282094 7.52875392
5.04804340 24.10491494 7.69581156
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 131215
maximum and minimum number of plane-waves per node : 131215 131215
maximum number of plane-waves: 131215
maximum index in each direction:
IXMAX= 25 IYMAX= 46 IZMAX= 26
IXMIN= -25 IYMIN= -46 IZMIN= -26
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 108 to avoid them
WARNING: aliasing errors must be expected set NGY to 192 to avoid them
WARNING: aliasing errors must be expected set NGZ to 108 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 893540. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 28689. kBytes
fftplans : 85509. kBytes
grid : 211895. kBytes
one-center: 986. kBytes
wavefun : 536461. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 51 NGY = 93 NGZ = 53
(NGX =160 NGY =280 NGZ =160)
gives a total of 251379 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 1541 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.092
Maximum number of real-space cells 3x 2x 3
Maximum number of reciprocal cells 2x 4x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) : 0.5816615E+04 (-0.4074831E+05)
number of electron 1184.0000000 magnetization
augmentation part 1184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39251.05812189
-Hartree energ DENC = -81218.38713722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -82.29009224
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = -0.02267081
eigenvalues EBANDS = -343.15933775
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5816.61488499 eV
energy without entropy = 5816.63755580 energy(sigma->0) = 5816.62244193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1860
total energy-change (2. order) :-0.6727154E+04 (-0.6417291E+04)
number of electron 1184.0000000 magnetization
augmentation part 1184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39251.05812189
-Hartree energ DENC = -81218.38713722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -82.29009224
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = 0.03451835
eigenvalues EBANDS = -7070.37024922
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -910.53883732 eV
energy without entropy = -910.57335567 energy(sigma->0) = -910.55034344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1815
total energy-change (2. order) :-0.9158174E+03 (-0.9046074E+03)
number of electron 1184.0000000 magnetization
augmentation part 1184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39251.05812189
-Hartree energ DENC = -81218.38713722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -82.29009224
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = 0.02568415
eigenvalues EBANDS = -7986.17883536
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1826.35625765 eV
energy without entropy = -1826.38194180 energy(sigma->0) = -1826.36481904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1842
total energy-change (2. order) :-0.4162533E+02 (-0.4143613E+02)
number of electron 1184.0000000 magnetization
augmentation part 1184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39251.05812189
-Hartree energ DENC = -81218.38713722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -82.29009224
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = 0.02607205
eigenvalues EBANDS = -8027.80455064
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1867.98158504 eV
energy without entropy = -1868.00765709 energy(sigma->0) = -1867.99027572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1609311E+01 (-0.1607911E+01)
number of electron 1184.0000323 magnetization
augmentation part -1.3328475 magnetization
Broyden mixing:
rms(total) = 0.76198E+01 rms(broyden)= 0.76151E+01
rms(prec ) = 0.78568E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39251.05812189
-Hartree energ DENC = -81218.38713722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -82.29009224
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = 0.02610862
eigenvalues EBANDS = -8029.41389854
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1869.59089637 eV
energy without entropy = -1869.61700499 energy(sigma->0) = -1869.59959924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) : 0.1009570E+03 (-0.3653580E+02)
number of electron 1184.0000344 magnetization
augmentation part -6.2145461 magnetization
Broyden mixing:
rms(total) = 0.46399E+01 rms(broyden)= 0.46387E+01
rms(prec ) = 0.46944E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1600
1.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39251.05812189
-Hartree energ DENC = -82415.48526754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4.44611640
PAW double counting = 62426.84835359 -59155.75139539
entropy T*S EENTRO = 0.02743129
eigenvalues EBANDS = -6792.37969528
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1768.63391572 eV
energy without entropy = -1768.66134701 energy(sigma->0) = -1768.64305949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1617
total energy-change (2. order) : 0.1428980E+01 (-0.8538724E+01)
number of electron 1184.0000336 magnetization
augmentation part -8.6484036 magnetization
Broyden mixing:
rms(total) = 0.19973E+01 rms(broyden)= 0.19968E+01
rms(prec ) = 0.20396E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2573
1.2573 1.2573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39251.05812189
-Hartree energ DENC = -82789.60459871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 34.50265152
PAW double counting = 96256.52865193 -92991.14177092
entropy T*S EENTRO = 0.02563530
eigenvalues EBANDS = -6441.17604635
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1767.20493602 eV
energy without entropy = -1767.23057132 energy(sigma->0) = -1767.21348112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) : 0.2360463E+01 (-0.1386875E+01)
number of electron 1184.0000330 magnetization
augmentation part -7.6975804 magnetization
Broyden mixing:
rms(total) = 0.83378E+00 rms(broyden)= 0.83359E+00
rms(prec ) = 0.85891E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4758
2.2905 1.0685 1.0685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39251.05812189
-Hartree energ DENC = -82833.44822738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.73520479
PAW double counting = 107594.50334425 -104329.10324920
entropy T*S EENTRO = 0.02538754
eigenvalues EBANDS = -6401.21747467
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1764.84447345 eV
energy without entropy = -1764.86986098 energy(sigma->0) = -1764.85293596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1734
total energy-change (2. order) : 0.4768604E+00 (-0.3842641E+00)
number of electron 1184.0000330 magnetization
augmentation part -7.3985844 magnetization
Broyden mixing:
rms(total) = 0.20717E+00 rms(broyden)= 0.20708E+00
rms(prec ) = 0.21783E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4106
2.4997 1.0952 1.0952 0.9522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39251.05812189
-Hartree energ DENC = -83057.21227112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 58.71090641
PAW double counting = 117968.53213404 -114705.97882562
entropy T*S EENTRO = 0.02607974
eigenvalues EBANDS = -6192.10617776
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1764.36761309 eV
energy without entropy = -1764.39369283 energy(sigma->0) = -1764.37630633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.4798961E-01 (-0.1117557E+00)
number of electron 1184.0000330 magnetization
augmentation part -7.6917081 magnetization
Broyden mixing:
rms(total) = 0.15543E+00 rms(broyden)= 0.15532E+00
rms(prec ) = 0.16352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4331
2.2779 1.7879 1.0296 1.0350 1.0350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39251.05812189
-Hartree energ DENC = -83122.86341450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.24216178
PAW double counting = 119967.08756463 -116704.69273940
entropy T*S EENTRO = 0.02596005
eigenvalues EBANDS = -6129.87567648
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1764.41560269 eV
energy without entropy = -1764.44156275 energy(sigma->0) = -1764.42425605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2103
total energy-change (2. order) : 0.1412997E-01 (-0.2643563E-01)
number of electron 1184.0000330 magnetization
augmentation part -7.6248119 magnetization
Broyden mixing:
rms(total) = 0.52503E-01 rms(broyden)= 0.52449E-01
rms(prec ) = 0.61148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3759
2.4152 1.7950 1.0266 1.0266 1.1479 0.8440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39251.05812189
-Hartree energ DENC = -83125.80383305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.90854710
PAW double counting = 118680.54586376 -115417.22192723
entropy T*S EENTRO = 0.02590608
eigenvalues EBANDS = -6126.51657059
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1764.40147272 eV
energy without entropy = -1764.42737881 energy(sigma->0) = -1764.41010808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.1682763E-02 (-0.7581513E-02)
number of electron 1184.0000330 magnetization
augmentation part -7.5752089 magnetization
Broyden mixing:
rms(total) = 0.46508E-01 rms(broyden)= 0.46493E-01
rms(prec ) = 0.53528E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4228
2.4106 2.4106 1.0950 1.1030 1.1030 0.9188 0.9188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39251.05812189
-Hartree energ DENC = -83148.13269688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.62538810
PAW double counting = 118739.20873864 -115475.84001212
entropy T*S EENTRO = 0.02591092
eigenvalues EBANDS = -6104.95102536
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1764.40315549 eV
energy without entropy = -1764.42906641 energy(sigma->0) = -1764.41179246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1914
total energy-change (2. order) : 0.2467250E-02 (-0.2874140E-02)
number of electron 1184.0000330 magnetization
augmentation part -7.6003132 magnetization
Broyden mixing:
rms(total) = 0.16891E-01 rms(broyden)= 0.16872E-01
rms(prec ) = 0.24689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3948
2.5169 2.3718 1.3093 0.9363 1.0740 1.0740 0.9380 0.9380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39251.05812189
-Hartree energ DENC = -83174.96551933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.17694033
PAW double counting = 118798.45168628 -115534.99087160
entropy T*S EENTRO = 0.02590833
eigenvalues EBANDS = -6078.75937347
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1764.40068824 eV
energy without entropy = -1764.42659657 energy(sigma->0) = -1764.40932435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1309710E-02 (-0.6354317E-03)
number of electron 1184.0000331 magnetization
augmentation part -7.6051753 magnetization
Broyden mixing:
rms(total) = 0.13372E-01 rms(broyden)= 0.13366E-01
rms(prec ) = 0.20032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3825
2.7442 2.3488 1.4665 0.9370 0.9370 1.0554 1.0554 0.9492 0.9492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39251.05812189
-Hartree energ DENC = -83188.07133901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.45838591
PAW double counting = 118838.21895261 -115574.78358994
entropy T*S EENTRO = 0.02593149
eigenvalues EBANDS = -6065.91088023
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1764.40199795 eV
energy without entropy = -1764.42792944 energy(sigma->0) = -1764.41064178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1761
total energy-change (2. order) :-0.2747571E-02 (-0.3073600E-03)
number of electron 1184.0000330 magnetization
augmentation part -7.6135631 magnetization
Broyden mixing:
rms(total) = 0.90591E-02 rms(broyden)= 0.90546E-02
rms(prec ) = 0.14515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4393
2.9986 2.4159 1.5604 1.5604 0.9635 0.9635 1.0506 1.0506 0.9146 0.9146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39251.05812189
-Hartree energ DENC = -83201.71442617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.64356340
PAW double counting = 118820.27262670 -115556.84481082
entropy T*S EENTRO = 0.02594158
eigenvalues EBANDS = -6052.44818143
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1764.40474552 eV
energy without entropy = -1764.43068710 energy(sigma->0) = -1764.41339271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1671
total energy-change (2. order) :-0.6079085E-02 (-0.2138146E-03)
number of electron 1184.0000330 magnetization
augmentation part -7.6122442 magnetization
Broyden mixing:
rms(total) = 0.75557E-02 rms(broyden)= 0.75525E-02
rms(prec ) = 0.10474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5047
3.4882 2.5071 1.9629 1.6619 0.9665 0.9665 0.9619 1.0228 1.0228 0.9957
0.9957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39251.05812189
-Hartree energ DENC = -83217.37520098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.74958152
PAW double counting = 118766.35274091 -115502.93251384
entropy T*S EENTRO = 0.02595547
eigenvalues EBANDS = -6036.89192890
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1764.41082460 eV
energy without entropy = -1764.43678007 energy(sigma->0) = -1764.41947643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1779
total energy-change (2. order) :-0.6336254E-02 (-0.1542905E-03)
number of electron 1184.0000330 magnetization
augmentation part -7.6073737 magnetization
Broyden mixing:
rms(total) = 0.49832E-02 rms(broyden)= 0.49802E-02
rms(prec ) = 0.62454E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6138
4.4512 2.5283 2.5283 1.5206 1.5206 0.9778 0.9778 1.0420 1.0420 0.9582
0.9096 0.9096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39251.05812189
-Hartree energ DENC = -83230.23333008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.79117753
PAW double counting = 118738.52751842 -115475.11076275
entropy T*S EENTRO = 0.02596806
eigenvalues EBANDS = -6024.07827325
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1764.41716086 eV
energy without entropy = -1764.44312892 energy(sigma->0) = -1764.42581688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1833
total energy-change (2. order) :-0.3623583E-02 (-0.2219709E-03)
number of electron 1184.0000330 magnetization
augmentation part -7.6042993 magnetization
Broyden mixing:
rms(total) = 0.67987E-02 rms(broyden)= 0.67934E-02
rms(prec ) = 0.72732E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5408
4.5615 2.6627 2.4227 1.3961 1.3961 1.0591 1.0591 0.9325 0.9325 0.9355
0.9355 0.8684 0.8684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39251.05812189
-Hartree energ DENC = -83237.22786229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.81773537
PAW double counting = 118769.20764046 -115505.79780274
entropy T*S EENTRO = 0.02597373
eigenvalues EBANDS = -6017.10701019
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1764.42078444 eV
energy without entropy = -1764.44675817 energy(sigma->0) = -1764.42944235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1887
total energy-change (2. order) :-0.3215162E-03 (-0.5468330E-04)
number of electron 1184.0000330 magnetization
augmentation part -7.6051749 magnetization
Broyden mixing:
rms(total) = 0.61020E-02 rms(broyden)= 0.61009E-02
rms(prec ) = 0.65257E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5728
5.2083 2.7881 2.4606 1.4706 1.4706 0.9128 0.9233 0.9233 1.0302 1.0302
0.9561 0.9561 0.9444 0.9444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39251.05812189
-Hartree energ DENC = -83237.72471346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.81390815
PAW double counting = 118770.06287159 -115506.65140457
entropy T*S EENTRO = 0.02597357
eigenvalues EBANDS = -6016.60828243
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1764.42110596 eV
energy without entropy = -1764.44707952 energy(sigma->0) = -1764.42976381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.5523781E-03 (-0.3920690E-04)
number of electron 1184.0000330 magnetization
augmentation part -7.6045566 magnetization
Broyden mixing:
rms(total) = 0.30637E-02 rms(broyden)= 0.30610E-02
rms(prec ) = 0.34214E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6426
6.2671 2.9121 2.4231 1.6984 1.6984 1.0072 1.0072 0.9103 0.9103 1.0097
1.0097 0.9722 0.9722 0.9209 0.9209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39251.05812189
-Hartree energ DENC = -83238.96294265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.81055035
PAW double counting = 118767.88023707 -115504.46770408
entropy T*S EENTRO = 0.02597374
eigenvalues EBANDS = -6015.36831397
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1764.42165834 eV
energy without entropy = -1764.44763207 energy(sigma->0) = -1764.43031625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1069390E-02 (-0.2597989E-04)
number of electron 1184.0000330 magnetization
augmentation part -7.6041006 magnetization
Broyden mixing:
rms(total) = 0.26425E-02 rms(broyden)= 0.26408E-02
rms(prec ) = 0.28609E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6322
6.5468 3.0438 2.4695 1.7489 1.7489 0.9103 0.9103 0.9689 0.9689 1.0077
1.0077 1.0597 1.0597 0.9312 0.8663 0.8663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39251.05812189
-Hartree energ DENC = -83240.17462790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.79503604
PAW double counting = 118773.33860884 -115509.91729853
entropy T*S EENTRO = 0.02597378
eigenvalues EBANDS = -6014.15096116
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1764.42272772 eV
energy without entropy = -1764.44870151 energy(sigma->0) = -1764.43138565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1725
total energy-change (2. order) :-0.3964090E-03 (-0.8383904E-05)
number of electron 1184.0000330 magnetization
augmentation part -7.6047431 magnetization
Broyden mixing:
rms(total) = 0.20654E-02 rms(broyden)= 0.20648E-02
rms(prec ) = 0.22273E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6298
7.0705 3.0290 2.3978 2.2525 0.9709 0.9709 1.3478 1.3478 0.9383 0.9383
0.9955 0.9955 0.9202 0.9202 0.9761 0.9082 0.7277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39251.05812189
-Hartree energ DENC = -83240.62193420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.79807130
PAW double counting = 118782.54835119 -115519.12708615
entropy T*S EENTRO = 0.02597431
eigenvalues EBANDS = -6013.70704180
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1764.42312413 eV
energy without entropy = -1764.44909844 energy(sigma->0) = -1764.43178224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1725
total energy-change (2. order) :-0.2770086E-03 (-0.9681809E-05)
number of electron 1184.0000330 magnetization
augmentation part -7.6063545 magnetization
Broyden mixing:
rms(total) = 0.11815E-02 rms(broyden)= 0.11800E-02
rms(prec ) = 0.13188E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5997
7.1367 3.0820 2.5036 2.0617 1.3899 1.3899 0.9212 0.9212 1.0219 1.0219
1.0595 0.9538 0.8810 0.8810 0.9388 0.9388 0.8461 0.8461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39251.05812189
-Hartree energ DENC = -83240.97248117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.80172323
PAW double counting = 118787.56757453 -115524.14647029
entropy T*S EENTRO = 0.02597456
eigenvalues EBANDS = -6013.36026321
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1764.42340114 eV
energy without entropy = -1764.44937571 energy(sigma->0) = -1764.43205933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1077
total energy-change (2. order) :-0.1750990E-03 (-0.1047385E-05)
number of electron 1184.0000330 magnetization
augmentation part -7.6060662 magnetization
Broyden mixing:
rms(total) = 0.82424E-03 rms(broyden)= 0.82415E-03
rms(prec ) = 0.94935E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6590
7.5361 3.2925 2.4613 2.4613 1.7629 1.7629 0.9412 0.9412 0.9369 0.9369
1.0470 1.0470 0.9298 0.9298 0.9521 0.9319 0.9319 0.8590 0.8590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39251.05812189
-Hartree energ DENC = -83241.08281158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.80084488
PAW double counting = 118786.36472548 -115522.94439396
entropy T*S EENTRO = 0.02597482
eigenvalues EBANDS = -6013.24845709
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1764.42357624 eV
energy without entropy = -1764.44955106 energy(sigma->0) = -1764.43223451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1482
total energy-change (2. order) :-0.3577666E-03 (-0.3518519E-05)
number of electron 1184.0000330 magnetization
augmentation part -7.6058190 magnetization
Broyden mixing:
rms(total) = 0.72120E-03 rms(broyden)= 0.72050E-03
rms(prec ) = 0.77980E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6179
7.6339 3.4347 2.5717 2.3059 1.7560 1.7560 0.9420 0.9420 0.9718 0.9718
0.8225 0.8225 1.0090 1.0090 0.9465 0.9465 0.8825 0.8825 0.8755 0.8755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39251.05812189
-Hartree energ DENC = -83241.34838853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.79974144
PAW double counting = 118783.78507813 -115520.36498503
entropy T*S EENTRO = 0.02597478
eigenvalues EBANDS = -6012.98189599
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1764.42393401 eV
energy without entropy = -1764.44990879 energy(sigma->0) = -1764.43259227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1041
total energy-change (2. order) :-0.4499537E-04 (-0.6624056E-06)
number of electron 1184.0000330 magnetization
augmentation part -7.6058110 magnetization
Broyden mixing:
rms(total) = 0.68943E-03 rms(broyden)= 0.68934E-03
rms(prec ) = 0.73873E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6160
7.6589 3.6053 2.5807 2.1436 2.1436 1.5510 1.1419 1.1419 0.9174 0.9174
0.9278 0.9278 1.0259 1.0259 0.9449 0.9449 0.9197 0.9197 0.9044 0.7966
0.7966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39251.05812189
-Hartree energ DENC = -83241.36074906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.79996063
PAW double counting = 118784.43960374 -115521.01972068
entropy T*S EENTRO = 0.02597467
eigenvalues EBANDS = -6012.96958951
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1764.42397900 eV
energy without entropy = -1764.44995367 energy(sigma->0) = -1764.43263723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1059
total energy-change (2. order) :-0.6021239E-04 (-0.9090203E-06)
number of electron 1184.0000330 magnetization
augmentation part -7.6059618 magnetization
Broyden mixing:
rms(total) = 0.55983E-03 rms(broyden)= 0.55964E-03
rms(prec ) = 0.59888E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6535
7.9744 4.3016 2.7669 2.3885 1.7365 1.7365 0.9333 0.9333 1.0857 1.0857
1.1269 1.1269 1.0493 1.0493 0.9602 0.9602 0.8940 0.8940 0.9268 0.9268
0.7604 0.7604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39251.05812189
-Hartree energ DENC = -83241.39531656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.80129331
PAW double counting = 118785.71991837 -115522.30066959
entropy T*S EENTRO = 0.02597458
eigenvalues EBANDS = -6012.93578054
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1764.42403922 eV
energy without entropy = -1764.45001379 energy(sigma->0) = -1764.43269741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1140
total energy-change (2. order) :-0.6643034E-04 (-0.7923562E-06)
number of electron 1184.0000330 magnetization
augmentation part -7.6061307 magnetization
Broyden mixing:
rms(total) = 0.41512E-03 rms(broyden)= 0.41494E-03
rms(prec ) = 0.43777E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6358
8.1179 4.3931 2.7771 2.4495 1.7686 1.7686 1.4567 0.9345 0.9345 1.0169
1.0169 1.0467 1.0467 0.9615 0.9615 0.8817 0.8817 1.0019 0.9169 0.9169
0.8239 0.8239 0.7255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39251.05812189
-Hartree energ DENC = -83241.44255291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.80194743
PAW double counting = 118785.89644663 -115522.47716433
entropy T*S EENTRO = 0.02597454
eigenvalues EBANDS = -6012.88929823
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1764.42410565 eV
energy without entropy = -1764.45008019 energy(sigma->0) = -1764.43276383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 969
total energy-change (2. order) :-0.1203443E-04 (-0.5195173E-06)
number of electron 1184.0000330 magnetization
augmentation part -7.6062007 magnetization
Broyden mixing:
rms(total) = 0.40031E-03 rms(broyden)= 0.40019E-03
rms(prec ) = 0.42019E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6379
8.2316 4.8231 2.9142 2.4674 1.7641 1.7641 1.4728 1.0750 1.0750 0.9523
0.9523 1.0572 1.0572 0.9600 0.9600 0.8942 0.8942 1.0245 0.9163 0.9163
0.9158 0.8117 0.7051 0.7051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39251.05812189
-Hartree energ DENC = -83241.45031025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.80151130
PAW double counting = 118784.70944391 -115521.29018879
entropy T*S EENTRO = 0.02597458
eigenvalues EBANDS = -6012.88108964
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1764.42411768 eV
energy without entropy = -1764.45009226 energy(sigma->0) = -1764.43277587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) :-0.1173007E-04 (-0.1701646E-06)
number of electron 1184.0000330 magnetization
augmentation part -7.6061298 magnetization
Broyden mixing:
rms(total) = 0.22707E-03 rms(broyden)= 0.22704E-03
rms(prec ) = 0.24242E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6512
8.3422 5.1178 2.9690 2.4979 1.9443 1.6700 1.6700 1.1445 1.1445 0.9512
0.9512 0.9648 0.9648 1.0487 1.0487 0.8595 0.8595 0.9889 0.9889 0.9080
0.9080 0.9185 0.9185 0.7506 0.7506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39251.05812189
-Hartree energ DENC = -83241.44163265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.80050025
PAW double counting = 118783.21083843 -115519.79136662
entropy T*S EENTRO = 0.02597461
eigenvalues EBANDS = -6012.88898464
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1764.42412941 eV
energy without entropy = -1764.45010402 energy(sigma->0) = -1764.43278761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.7083887E-05 (-0.2763517E-06)
number of electron 1184.0000330 magnetization
augmentation part -7.6061298 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39251.05812189
-Hartree energ DENC = -83241.43673803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.79950377
PAW double counting = 118782.33274785 -115518.91297496
entropy T*S EENTRO = 0.02597466
eigenvalues EBANDS = -6012.89319100
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1764.42413649 eV
energy without entropy = -1764.45011116 energy(sigma->0) = -1764.43279472
--------------------------------------------------------------------------------------------------------
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 -87.5602 2 -87.5449 3 -87.5670 4 -87.5486 5 -87.7569
6 -87.9533 7 -87.6420 8 -87.9529 9 -87.5515 10 -87.4568
11 -87.5533 12 -87.4778 13 -87.5411 14 -87.5734 15 -87.5539
16 -87.5750 17 -87.5655 18 -87.5586 19 -87.5636 20 -87.5654
21 -87.8278 22 -87.9551 23 -87.8260 24 -87.9551 25 -87.5525
26 -87.5606 27 -87.5519 28 -87.4861 29 -87.5492 30 -87.5757
31 -87.5486 32 -87.5773 33 -87.5638 34 -87.5495 35 -87.5630
36 -87.5499 37 -87.9119 38 -87.9530 39 -87.9009 40 -87.9532
41 -87.5528 42 -87.4876 43 -87.5526 44 -87.4882 45 -87.5287
46 -87.5755 47 -87.5195 48 -87.5758 49 -87.5612 50 -87.5438
51 -87.5670 52 -87.5536 53 -87.7077 54 -87.9552 55 -87.6931
56 -87.9554 57 -87.5526 58 -87.4289 59 -87.5548 60 -87.5022
61 -87.5384 62 -87.5737 63 -87.5498 64 -87.5764 65 -87.5713
66 -87.5722 67 -87.5634 68 -87.5636 69 -87.7906 70 -87.9581
71 -87.6963 72 -87.9587 73 -87.5550 74 -87.5230 75 -87.5537
76 -87.4696 77 -87.5743 78 -87.5793 79 -87.5521 80 -87.5784
81 -87.5641 82 -87.5550 83 -87.5639 84 -87.5460 85 -87.9217
86 -87.9546 87 -87.9133 88 -87.9565 89 -87.5536 90 -87.4935
91 -87.5540 92 -87.4296 93 -87.5272 94 -87.5767 95 -87.5363
96 -87.5764 97 -87.5684 98 -87.5562 99 -87.5697 100 -87.5512
101 -87.9135 102 -87.9577 103 -87.9666 104 -87.9556 105 -87.5553
106 -87.5248 107 -87.5557 108 -87.5184 109 -87.5526 110 -87.5775
111 -87.5687 112 -87.5768 113 -87.5797 114 -87.5862 115 -87.5634
116 -87.5699 117 -87.8228 118 -87.9621 119 -87.8099 120 -87.9587
121 -87.5584 122 -87.4782 123 -87.5538 124 -87.5220 125 -87.5967
126 -87.5840 127 -87.5446 128 -87.5797 129 -87.5647 130 -87.5525
131 -87.5644 132 -87.5481 133 -87.9196 134 -87.9564 135 -87.9234
136 -87.9568 137 -87.5546 138 -87.5061 139 -87.5543 140 -87.4747
141 -87.5198 142 -87.5766 143 -87.5377 144 -87.5768 145 -87.5629
146 -87.5513 147 -87.5619 148 -87.5517 149 -87.8387 150 -87.9556
151 -87.8632 152 -87.9533 153 -87.5535 154 -87.4837 155 -87.5523
156 -87.4769 157 -87.5572 158 -87.5753 159 -87.5436 160 -87.5756
161 -87.5653 162 -87.5601 163 -87.5657 164 -87.5570 165 -87.8721
166 -87.9577 167 -87.8840 168 -87.9546 169 -87.5537 170 -87.5063
171 -87.5530 172 -87.4896 173 -87.5530 174 -87.5762 175 -87.5561
176 -87.5746 177 -87.5637 178 -87.5525 179 -87.5640 180 -87.5565
181 -87.8980 182 -87.9551 183 -87.9006 184 -87.9544 185 -87.5538
186 -87.5015 187 -87.5530 188 -87.5119 189 -87.5361 190 -87.5765
191 -87.5211 192 -87.5772 193 -89.3534 194 -74.7628 195 -74.7596
196 -74.7665 197 -74.7657 198 -74.7595 199 -74.7663 200 -74.7673
201 -74.7650 202 -74.7720 203 -74.7737 204 -74.7623 205 -74.7744
206 -74.6457 207 -74.1051 208 -74.5417 209 -74.6825 210 -74.7300
211 -74.6904 212 -74.6586 213 -74.1780 214 -74.5981 215 -74.7165
216 -74.7486 217 -74.6889 218 -74.7724 219 -74.7659 220 -74.7807
221 -74.7739 222 -74.7673 223 -74.7758 224 -74.7676 225 -74.7607
226 -74.7723 227 -74.7651 228 -74.7639 229 -74.7678 230 -74.7480
231 -75.0930 232 -74.0841 233 -74.7464 234 -74.7292 235 -74.7461
236 -74.7214 237 -74.6537 238 -74.6851 239 -74.7199 240 -74.6776
241 -74.7149 242 -76.7587 243 -75.4723 244 -75.1357 245 -73.1436
246 -38.1576 247 -38.1454 248 -38.1678 249 -38.1495 250 -38.1552
251 -38.1546 252 -38.1509 253 -38.1500 254 -38.1580 255 -38.1556
256 -38.1498 257 -38.1617 258 -38.1168 259 -37.8300 260 -38.0468
261 -38.0550 262 -38.0199 263 -38.0345 264 -37.7684 265 -38.0388
266 -38.0887 267 -37.9787 268 -35.0919 269 -35.1417 270 -38.1488
271 -38.1528 272 -38.1571 273 -38.1579 274 -38.1489 275 -38.1672
276 -38.1551 277 -38.1481 278 -38.1634 279 -38.1513 280 -38.1538
281 -38.1595 282 -38.0281 283 -38.9986 284 -38.0339 285 -38.1318
286 -38.0975 287 -38.1192 288 -38.1058 289 -38.1130 290 -36.4707
291 -38.1091 292 -37.9910 293 -38.0790 294 -37.0910 295 -37.1407
296 -36.3357 297 -36.4601 298 -36.6211 299 -36.4660 300 -36.6416
301 -36.6270 302 -36.5946 303 -36.2960 304 -35.1309 305 -35.2900
306 -35.2549 307 -36.6126 308 -36.4207 309 -35.9171 310 -35.9803
311 -35.6487 312 -37.7467 313 -38.0840 314 -53.8109 315 -51.9052
316 -53.6745 317 -52.1292 318 -52.8233 319 -51.6824 320 -54.2544
321 -52.2883
E-fermi : 1.6747 XC(G=0): -6.6329 alpha+bet : -7.3177
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.7048 2.00000
2 -20.8619 2.00000
3 -20.4493 2.00000
4 -19.4756 2.00000
5 -19.4494 2.00000
6 -19.4220 2.00000
7 -19.4161 2.00000
8 -19.4113 2.00000
9 -19.3815 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.921 26.401 -0.000 0.000 0.000 -0.000 0.001 0.000
26.401 36.843 -0.000 0.001 0.000 -0.001 0.001 0.000
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total augmentation occupancy for first ion, spin component: 1
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-0.001 -0.005 -0.004 2.891 -0.002 -0.000 -0.647 0.001
0.000 -0.000 -0.001 -0.002 2.926 0.000 0.001 -0.650
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0.002 0.000 -0.000 -0.647 0.001 0.000 0.153 -0.000
-0.000 0.000 0.001 0.001 -0.650 -0.000 -0.000 0.153
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 517.66239 517.66239 517.66239
Ewald 58078.21159-77811.39176 58983.68837 -131.89172 -72.62103 -636.86263
Hartree 71710.74776-59242.09409 70772.82499 -108.77605 -127.76617 -508.70647
E(xc) -4350.04355 -4356.07203 -4344.19632 -0.02689 0.34610 -0.82636
Local ************122049.35969************ 240.63651 218.67175 1124.92261
n-local 5875.95708 5865.68035 5891.67314 -0.56373 1.67459 2.47888
augment -768.62975 -744.28046 -767.40975 0.24763 -1.36108 1.27705
Kinetic 13568.85172 13698.28578 13287.62235 2.80639 -18.27917 21.53100
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 17.6031423 -22.8501297 -75.2668117 2.4321439 0.6649915 3.8140896
in kB 3.9040810 -5.0677746 -16.6929135 0.5394086 0.1474839 0.8459009
external PRESSURE = -5.9522024 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7224.07
direct lattice vectors reciprocal lattice vectors
15.467720000 0.000000000 0.000000000 0.064650769 0.000000000 0.000000000
0.000000000 28.467720000 0.000000000 0.000000000 0.035127506 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
15.467720000 28.467720000 16.406010000 0.064650769 0.035127506 0.060953273
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.843E+03 -.371E+02 -.532E+02 0.341E-12 -.250E-11 -.142E-13 -.842E+03 0.369E+02 0.531E+02 -.410E-02 -.894E-03 -.114E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
15.32662 10.49768 4.43750 0.006986 -0.012162 -0.001726
15.32662 12.43114 3.07033 -0.003677 0.000565 0.007104
1.79237 10.49768 5.80467 0.007837 -0.015825 -0.012541
1.79237 12.43114 1.70316 -0.009473 0.015761 0.014831
15.34636 18.25744 4.39404 -0.009811 0.005232 -0.001908
15.35477 4.64340 3.07907 -0.002093 -0.006943 0.001264
1.81475 18.30184 5.75116 -0.005531 -0.010434 -0.001196
1.82047 4.64347 1.69191 -0.003440 0.006968 0.006032
15.32781 6.62295 4.42180 0.004467 -0.002402 0.001126
15.31967 16.28721 3.06749 -0.002061 -0.011579 -0.000858
1.79391 6.62515 5.81516 0.007565 -0.003839 0.013736
1.78557 16.29444 1.68049 -0.000760 -0.003944 -0.005518
15.32662 14.36461 4.43750 0.001382 -0.066795 0.009330
15.32662 8.56421 3.07033 -0.003903 0.011391 -0.030186
1.79237 14.36461 5.80467 0.024947 0.138035 0.021163
1.79237 8.56421 1.70316 -0.003588 0.014509 0.028004
15.32662 10.49768 9.90617 0.004448 -0.015816 0.007072
15.32662 12.43114 8.53900 0.004964 0.011060 0.003136
1.79237 10.49768 11.27334 0.001748 -0.012092 -0.005139
1.79237 12.43114 7.17183 -0.007942 0.028447 0.009331
15.38569 18.27659 9.89566 -0.002927 0.016599 0.001884
15.35891 4.64556 8.54616 -0.009132 0.005688 -0.000954
1.83222 18.24886 11.30242 -0.014121 0.076452 0.028112
1.82430 4.64672 7.15903 -0.003758 -0.002048 -0.003903
15.32719 6.62281 9.89132 0.004138 0.008104 0.003938
7.59054 16.36954 8.56808 -0.003627 0.020015 0.002876
1.79269 6.62353 11.28568 -0.000109 0.003894 -0.002682
1.80033 16.33612 7.14307 0.002402 0.005039 0.004374
15.32662 14.36461 9.90617 0.012940 0.020005 -0.013752
15.32662 8.56421 8.53900 0.000987 0.009218 -0.027834
1.79237 14.36461 11.27334 0.005205 -0.072691 -0.015926
1.79237 8.56421 7.17183 -0.003921 0.011765 0.019282
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9.55321 22.71726 7.81674 1.332466 0.407461 0.645222
9.30501 24.01346 7.27226 -0.631118 0.124091 -0.346602
3.45780 22.61101 11.27638 0.741315 -0.449076 -0.234540
3.54933 24.08930 11.55323 0.003789 -0.038746 -0.040993
5.59222 22.75282 7.52875 -0.363941 0.054243 -0.360053
5.04804 24.10491 7.69581 -0.313304 0.703622 -0.389577
-----------------------------------------------------------------------------------
total drift: 0.545430 -0.253094 -0.102235
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1764.4241364943 eV
energy without entropy= -1764.4501111587 energy(sigma->0) = -1764.43279472
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 15.3 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.2 %
total charge
# of ion s p d tot
------------------------------------------
1 0.723 0.922 0.059 1.705
2 0.723 0.922 0.059 1.705
3 0.723 0.922 0.059 1.704
4 0.723 0.922 0.059 1.704
5 0.709 0.913 0.145 1.766
6 0.707 0.907 0.144 1.758
7 0.705 0.917 0.162 1.784
8 0.707 0.907 0.144 1.758
9 0.724 0.920 0.056 1.700
10 0.724 0.927 0.057 1.708
11 0.724 0.920 0.056 1.700
12 0.724 0.926 0.057 1.707
13 0.723 0.923 0.060 1.705
14 0.723 0.922 0.060 1.704
15 0.723 0.918 0.059 1.700
16 0.723 0.922 0.060 1.704
17 0.723 0.922 0.059 1.704
18 0.723 0.922 0.059 1.704
19 0.723 0.922 0.059 1.705
20 0.723 0.922 0.059 1.704
21 0.706 0.909 0.148 1.763
22 0.707 0.907 0.144 1.758
23 0.708 0.911 0.143 1.761
24 0.707 0.907 0.144 1.758
25 0.724 0.920 0.056 1.700
26 0.725 0.900 0.052 1.677
27 0.724 0.920 0.056 1.700
28 0.724 0.912 0.054 1.690
29 0.723 0.921 0.060 1.703
30 0.723 0.922 0.060 1.704
31 0.723 0.923 0.060 1.705
32 0.723 0.922 0.060 1.704
33 0.723 0.922 0.059 1.704
34 0.723 0.922 0.059 1.705
35 0.723 0.922 0.059 1.704
36 0.723 0.922 0.059 1.705
37 0.707 0.909 0.144 1.760
38 0.707 0.907 0.144 1.758
39 0.706 0.910 0.146 1.763
40 0.707 0.907 0.144 1.758
41 0.724 0.920 0.056 1.699
42 0.724 0.928 0.057 1.709
43 0.724 0.920 0.056 1.700
44 0.724 0.926 0.057 1.707
45 0.723 0.924 0.060 1.707
46 0.723 0.922 0.060 1.704
47 0.723 0.925 0.060 1.708
48 0.723 0.922 0.060 1.704
49 0.723 0.922 0.059 1.705
50 0.723 0.922 0.059 1.705
51 0.723 0.922 0.059 1.704
52 0.723 0.922 0.059 1.704
53 0.709 0.916 0.143 1.768
54 0.707 0.907 0.144 1.758
55 0.705 0.916 0.159 1.780
56 0.707 0.907 0.144 1.758
57 0.724 0.920 0.056 1.700
58 0.724 0.930 0.058 1.711
59 0.724 0.920 0.056 1.700
60 0.724 0.923 0.057 1.704
61 0.723 0.922 0.060 1.705
62 0.723 0.922 0.060 1.704
63 0.723 0.919 0.059 1.701
64 0.723 0.922 0.060 1.704
65 0.723 0.922 0.059 1.704
66 0.723 0.922 0.059 1.704
67 0.723 0.922 0.059 1.705
68 0.723 0.922 0.059 1.704
69 0.706 0.917 0.155 1.778
70 0.707 0.907 0.144 1.758
71 0.711 0.921 0.143 1.775
72 0.707 0.907 0.144 1.758
73 0.724 0.920 0.056 1.700
74 0.723 0.914 0.055 1.692
75 0.724 0.920 0.056 1.700
76 0.725 0.914 0.055 1.694
77 0.723 0.918 0.059 1.700
78 0.723 0.922 0.060 1.704
79 0.723 0.923 0.060 1.705
80 0.723 0.922 0.060 1.704
81 0.723 0.922 0.059 1.704
82 0.723 0.922 0.059 1.704
83 0.723 0.922 0.059 1.704
84 0.723 0.922 0.060 1.705
85 0.707 0.908 0.144 1.759
86 0.707 0.907 0.144 1.758
87 0.707 0.909 0.146 1.761
88 0.707 0.907 0.144 1.758
89 0.724 0.920 0.056 1.699
90 0.724 0.926 0.057 1.707
91 0.724 0.920 0.056 1.700
92 0.724 0.933 0.058 1.716
93 0.723 0.925 0.060 1.708
94 0.723 0.922 0.060 1.704
95 0.723 0.924 0.060 1.707
96 0.723 0.922 0.060 1.704
97 0.723 0.922 0.059 1.704
98 0.723 0.922 0.059 1.704
99 0.723 0.922 0.059 1.704
100 0.723 0.922 0.059 1.705
101 0.707 0.905 0.143 1.756
102 0.707 0.907 0.144 1.758
103 0.707 0.908 0.148 1.763
104 0.707 0.907 0.144 1.758
105 0.724 0.920 0.056 1.700
106 0.724 0.920 0.056 1.699
107 0.724 0.920 0.056 1.700
108 0.724 0.922 0.056 1.702
109 0.723 0.922 0.060 1.704
110 0.723 0.922 0.060 1.704
111 0.723 0.920 0.059 1.702
112 0.723 0.922 0.060 1.704
113 0.723 0.922 0.059 1.704
114 0.723 0.921 0.059 1.704
115 0.723 0.922 0.059 1.705
116 0.723 0.922 0.059 1.704
117 0.702 0.892 0.157 1.752
118 0.707 0.907 0.144 1.758
119 0.710 0.909 0.143 1.762
120 0.707 0.907 0.144 1.758
121 0.724 0.920 0.056 1.700
122 0.724 0.918 0.056 1.698
123 0.724 0.920 0.056 1.700
124 0.724 0.916 0.055 1.695
125 0.723 0.912 0.058 1.694
126 0.723 0.922 0.060 1.704
127 0.723 0.923 0.060 1.706
128 0.723 0.922 0.060 1.704
129 0.723 0.922 0.059 1.704
130 0.723 0.922 0.059 1.704
131 0.723 0.922 0.059 1.704
132 0.723 0.922 0.059 1.705
133 0.707 0.909 0.145 1.761
134 0.707 0.907 0.144 1.758
135 0.707 0.908 0.145 1.760
136 0.707 0.907 0.144 1.758
137 0.724 0.920 0.056 1.699
138 0.724 0.924 0.057 1.705
139 0.724 0.920 0.056 1.700
140 0.725 0.925 0.057 1.707
141 0.723 0.926 0.061 1.709
142 0.723 0.922 0.060 1.704
143 0.723 0.923 0.060 1.706
144 0.723 0.922 0.060 1.704
145 0.723 0.922 0.059 1.705
146 0.723 0.922 0.059 1.705
147 0.723 0.922 0.059 1.705
148 0.723 0.922 0.059 1.704
149 0.709 0.912 0.144 1.764
150 0.707 0.907 0.144 1.758
151 0.707 0.906 0.144 1.756
152 0.707 0.907 0.144 1.758
153 0.724 0.920 0.056 1.700
154 0.724 0.928 0.057 1.709
155 0.724 0.920 0.056 1.700
156 0.724 0.929 0.058 1.711
157 0.723 0.922 0.060 1.705
158 0.723 0.922 0.060 1.704
159 0.723 0.922 0.060 1.705
160 0.723 0.922 0.060 1.704
161 0.723 0.922 0.059 1.704
162 0.723 0.922 0.059 1.704
163 0.723 0.922 0.059 1.704
164 0.723 0.922 0.059 1.704
165 0.707 0.908 0.145 1.760
166 0.707 0.907 0.144 1.758
167 0.708 0.906 0.143 1.756
168 0.707 0.907 0.144 1.758
169 0.724 0.920 0.056 1.700
170 0.724 0.920 0.056 1.700
171 0.724 0.920 0.056 1.699
172 0.724 0.920 0.056 1.700
173 0.723 0.922 0.060 1.705
174 0.723 0.922 0.060 1.704
175 0.723 0.922 0.060 1.705
176 0.723 0.922 0.060 1.704
177 0.723 0.922 0.059 1.704
178 0.723 0.922 0.059 1.704
179 0.723 0.922 0.059 1.704
180 0.723 0.922 0.059 1.704
181 0.707 0.910 0.146 1.762
182 0.707 0.907 0.144 1.758
183 0.707 0.911 0.146 1.763
184 0.707 0.907 0.144 1.758
185 0.724 0.920 0.056 1.699
186 0.724 0.923 0.057 1.703
187 0.724 0.920 0.056 1.700
188 0.724 0.921 0.056 1.701
189 0.723 0.923 0.060 1.706
190 0.723 0.922 0.060 1.704
191 0.723 0.926 0.061 1.709
192 0.723 0.922 0.060 1.704
193 0.638 1.003 0.518 2.159
194 1.247 2.929 0.009 4.185
195 1.247 2.929 0.009 4.185
196 1.247 2.929 0.009 4.185
197 1.247 2.929 0.009 4.185
198 1.247 2.929 0.009 4.185
199 1.247 2.929 0.009 4.185
200 1.247 2.929 0.009 4.185
201 1.247 2.929 0.009 4.185
202 1.247 2.929 0.009 4.185
203 1.247 2.929 0.009 4.185
204 1.247 2.929 0.009 4.185
205 1.247 2.929 0.009 4.185
206 1.247 2.930 0.009 4.186
207 1.247 2.933 0.010 4.190
208 1.248 2.926 0.010 4.183
209 1.247 2.928 0.009 4.184
210 1.247 2.929 0.009 4.185
211 1.247 2.930 0.009 4.186
212 1.246 2.931 0.009 4.186
213 1.247 2.933 0.010 4.189
214 1.245 2.933 0.009 4.187
215 1.247 2.929 0.009 4.185
216 1.247 2.929 0.009 4.186
217 1.247 2.929 0.009 4.185
218 1.247 2.929 0.009 4.185
219 1.247 2.929 0.009 4.185
220 1.247 2.929 0.009 4.185
221 1.247 2.929 0.009 4.185
222 1.247 2.929 0.009 4.185
223 1.247 2.929 0.009 4.185
224 1.247 2.929 0.009 4.185
225 1.247 2.929 0.009 4.185
226 1.247 2.929 0.009 4.185
227 1.247 2.929 0.009 4.185
228 1.247 2.929 0.009 4.185
229 1.247 2.929 0.009 4.185
230 1.247 2.929 0.009 4.185
231 1.237 2.967 0.009 4.213
232 1.238 2.891 0.004 4.133
233 1.246 2.933 0.009 4.188
234 1.247 2.929 0.009 4.185
235 1.247 2.929 0.009 4.185
236 1.247 2.929 0.009 4.185
237 1.247 2.927 0.009 4.183
238 1.247 2.927 0.009 4.184
239 1.247 2.928 0.009 4.185
240 1.248 2.928 0.009 4.185
241 1.247 2.930 0.009 4.186
242 1.238 3.005 0.013 4.255
243 1.238 3.020 0.016 4.275
244 1.229 3.013 0.015 4.257
245 1.242 2.871 0.011 4.124
246 0.140 0.006 0.000 0.146
247 0.140 0.006 0.000 0.146
248 0.140 0.006 0.000 0.146
249 0.140 0.006 0.000 0.146
250 0.140 0.006 0.000 0.146
251 0.140 0.006 0.000 0.146
252 0.140 0.006 0.000 0.146
253 0.140 0.006 0.000 0.146
254 0.140 0.006 0.000 0.146
255 0.140 0.006 0.000 0.146
256 0.140 0.006 0.000 0.146
257 0.140 0.006 0.000 0.146
258 0.140 0.006 0.000 0.146
259 0.144 0.006 0.000 0.151
260 0.139 0.006 0.000 0.146
261 0.139 0.006 0.000 0.145
262 0.139 0.006 0.000 0.145
263 0.140 0.006 0.000 0.146
264 0.142 0.006 0.000 0.148
265 0.139 0.006 0.000 0.145
266 0.139 0.006 0.000 0.145
267 0.138 0.006 0.000 0.144
268 0.172 0.002 0.000 0.174
269 0.167 0.002 0.000 0.169
270 0.140 0.006 0.000 0.146
271 0.140 0.006 0.000 0.146
272 0.140 0.006 0.000 0.146
273 0.140 0.006 0.000 0.146
274 0.140 0.006 0.000 0.146
275 0.140 0.006 0.000 0.146
276 0.140 0.006 0.000 0.146
277 0.140 0.006 0.000 0.146
278 0.140 0.006 0.000 0.146
279 0.140 0.006 0.000 0.146
280 0.140 0.006 0.000 0.146
281 0.140 0.006 0.000 0.146
282 0.140 0.006 0.000 0.146
283 0.150 0.006 0.000 0.157
284 0.142 0.006 0.000 0.148
285 0.140 0.006 0.000 0.146
286 0.140 0.006 0.000 0.146
287 0.140 0.006 0.000 0.146
288 0.140 0.006 0.000 0.146
289 0.141 0.006 0.000 0.147
290 0.105 0.004 0.000 0.109
291 0.140 0.006 0.000 0.146
292 0.139 0.006 0.000 0.145
293 0.139 0.006 0.000 0.145
294 0.195 0.003 0.000 0.198
295 0.192 0.003 0.000 0.195
296 0.180 0.003 0.000 0.183
297 0.188 0.003 0.000 0.191
298 0.192 0.003 0.000 0.195
299 0.182 0.003 0.000 0.184
300 0.189 0.003 0.000 0.192
301 0.183 0.003 0.000 0.186
302 0.184 0.003 0.000 0.188
303 0.177 0.003 0.000 0.179
304 0.170 0.002 0.000 0.172
305 0.167 0.002 0.000 0.169
306 0.168 0.002 0.000 0.171
307 0.173 0.002 0.000 0.176
308 0.172 0.002 0.000 0.174
309 0.164 0.002 0.000 0.166
310 0.170 0.002 0.000 0.173
311 0.169 0.002 0.000 0.171
312 0.135 0.005 0.000 0.141
313 0.139 0.006 0.000 0.146
314 0.685 1.576 0.061 2.323
315 0.698 1.656 0.032 2.386
316 0.687 1.589 0.067 2.342
317 0.699 1.655 0.034 2.389
318 0.668 1.451 0.047 2.166
319 0.678 1.527 0.027 2.232
320 0.679 1.472 0.045 2.196
321 0.680 1.562 0.028 2.270
--------------------------------------------------
tot 219.22 342.62 16.77 578.61
total amount of memory used by VASP MPI-rank0 893540. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 28689. kBytes
fftplans : 85509. kBytes
grid : 211895. kBytes
one-center: 986. kBytes
wavefun : 536461. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 3140.719
User time (sec): 2836.544
System time (sec): 304.175
Elapsed time (sec): 3141.528
Maximum memory used (kb): 1562164.
Average memory used (kb): N/A
Minor page faults: 615409
Major page faults: 0
Voluntary context switches: 36319