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 20:50:55
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 0.997 0.368 0.270- 3 2.37 147 2.37 14 2.37 2 2.37
2 0.997 0.436 0.186- 4 2.37 148 2.37 13 2.37 1 2.37
3 0.122 0.368 0.353- 32 2.37 1 2.37 49 2.37 20 2.37
4 0.122 0.436 0.103- 47 2.37 2 2.37 50 2.37 35 2.37
5 0.998 0.640 0.267- 206 1.70 7 2.37 10 2.37 151 2.38
6 0.999 0.162 0.187- 194 1.69 152 2.38 8 2.38 9 2.39
7 0.123 0.642 0.350- 207 1.66 5 2.37 53 2.37 28 2.41
8 0.124 0.162 0.102- 195 1.69 54 2.38 6 2.38 43 2.39
9 0.997 0.232 0.269- 14 2.37 155 2.38 11 2.38 6 2.39
10 0.996 0.571 0.186- 13 2.36 156 2.37 5 2.37 12 2.38
11 0.122 0.232 0.354- 32 2.37 57 2.38 9 2.38 24 2.39
12 0.122 0.572 0.102- 47 2.36 58 2.38 10 2.38 39 2.39
13 0.997 0.504 0.270- 10 2.36 15 2.37 159 2.37 2 2.37
14 0.997 0.300 0.186- 9 2.37 16 2.37 160 2.37 1 2.37
15 0.122 0.504 0.353- 20 2.37 13 2.37 61 2.37 28 2.38
16 0.122 0.300 0.103- 43 2.37 35 2.37 14 2.37 62 2.37
17 0.997 0.368 0.603- 30 2.37 19 2.37 163 2.37 18 2.37
18 0.997 0.436 0.520- 29 2.37 20 2.37 164 2.37 17 2.37
19 0.122 0.368 0.686- 17 2.37 65 2.37 48 2.37 36 2.37
20 0.122 0.436 0.436- 15 2.37 18 2.37 66 2.37 3 2.37
21 0.001 0.641 0.602- 208 1.69 23 2.38 167 2.38 122 2.39
22 0.999 0.162 0.520- 196 1.69 24 2.38 168 2.38 25 2.39
23 0.125 0.641 0.688- 209 1.70 69 2.38 21 2.38 44 2.39
24 0.124 0.162 0.436- 197 1.69 22 2.38 70 2.38 11 2.39
25 0.997 0.232 0.602- 30 2.37 171 2.38 27 2.38 22 2.39
26 0.497 0.573 0.521- 125 2.38 124 2.38 76 2.39 117 2.40
27 0.122 0.232 0.687- 48 2.37 73 2.38 25 2.38 40 2.39
28 0.122 0.573 0.435- 15 2.38 122 2.39 74 2.39 7 2.41
29 0.997 0.504 0.603- 18 2.37 31 2.37 175 2.37 122 2.37
30 0.997 0.300 0.520- 25 2.37 17 2.37 32 2.37 176 2.37
31 0.122 0.504 0.686- 44 2.36 29 2.37 77 2.37 36 2.37
32 0.122 0.300 0.436- 11 2.37 3 2.37 30 2.37 78 2.37
33 0.997 0.368 0.936- 46 2.37 35 2.37 179 2.37 34 2.37
34 0.997 0.436 0.853- 45 2.37 36 2.37 180 2.37 33 2.37
35 0.122 0.368 0.020- 16 2.37 33 2.37 81 2.37 4 2.37
36 0.122 0.436 0.770- 34 2.37 82 2.37 31 2.37 19 2.37
37 0.999 0.641 0.936- 210 1.69 183 2.38 39 2.38 138 2.39
38 0.999 0.162 0.854- 198 1.69 184 2.38 40 2.38 41 2.39
39 0.124 0.641 0.020- 211 1.69 85 2.38 37 2.38 12 2.39
40 0.124 0.162 0.769- 199 1.69 86 2.38 38 2.38 27 2.39
41 0.997 0.232 0.936- 46 2.37 43 2.38 187 2.38 38 2.39
42 0.498 0.572 0.855- 141 2.35 92 2.37 140 2.38 133 2.39
43 0.122 0.232 0.021- 16 2.37 41 2.38 89 2.38 8 2.39
44 0.122 0.572 0.769- 31 2.36 90 2.38 138 2.38 23 2.39
45 0.997 0.504 0.936- 138 2.36 34 2.37 47 2.37 191 2.37
46 0.997 0.300 0.853- 41 2.37 33 2.37 48 2.37 192 2.37
47 0.122 0.504 0.020- 12 2.36 4 2.37 45 2.37 93 2.37
48 0.122 0.300 0.770- 27 2.37 46 2.37 94 2.37 19 2.37
49 0.247 0.368 0.270- 3 2.37 51 2.37 62 2.37 50 2.37
50 0.247 0.436 0.186- 4 2.37 52 2.37 61 2.37 49 2.37
51 0.372 0.368 0.353- 80 2.37 49 2.37 97 2.37 68 2.37
52 0.372 0.436 0.103- 95 2.37 50 2.37 98 2.37 83 2.37
53 0.248 0.641 0.266- 212 1.70 7 2.37 58 2.37 55 2.37
54 0.249 0.162 0.187- 200 1.69 8 2.38 56 2.38 57 2.39
55 0.372 0.641 0.352- 213 1.68 53 2.37 101 2.38 76 2.39
56 0.374 0.162 0.102- 201 1.69 102 2.38 54 2.38 91 2.39
57 0.247 0.232 0.269- 62 2.37 11 2.38 59 2.38 54 2.39
58 0.247 0.571 0.186- 61 2.36 53 2.37 60 2.38 12 2.38
59 0.372 0.232 0.354- 80 2.37 105 2.38 57 2.38 72 2.39
60 0.372 0.572 0.102- 95 2.36 58 2.38 106 2.38 87 2.39
61 0.247 0.504 0.270- 58 2.36 15 2.37 63 2.37 50 2.37
62 0.247 0.300 0.186- 57 2.37 16 2.37 64 2.37 49 2.37
63 0.372 0.504 0.353- 68 2.37 61 2.37 109 2.37 76 2.37
64 0.372 0.300 0.103- 91 2.37 83 2.37 62 2.37 110 2.37
65 0.247 0.368 0.603- 78 2.37 67 2.37 19 2.37 66 2.37
66 0.247 0.436 0.520- 77 2.37 68 2.37 20 2.37 65 2.37
67 0.372 0.368 0.686- 65 2.37 113 2.37 96 2.37 84 2.37
68 0.372 0.436 0.436- 63 2.37 66 2.37 114 2.37 51 2.37
69 0.251 0.642 0.606- 214 1.67 71 2.37 23 2.38 74 2.41
70 0.249 0.162 0.520- 202 1.69 72 2.38 24 2.38 73 2.39
71 0.375 0.640 0.691- 215 1.70 92 2.36 69 2.37 117 2.38
72 0.374 0.162 0.436- 203 1.69 70 2.38 118 2.38 59 2.39
73 0.247 0.232 0.602- 78 2.37 27 2.38 75 2.38 70 2.39
74 0.247 0.573 0.521- 76 2.39 77 2.39 28 2.39 69 2.41
75 0.372 0.232 0.687- 96 2.37 121 2.38 73 2.38 88 2.39
76 0.372 0.572 0.435- 63 2.37 26 2.39 74 2.39 55 2.39
77 0.247 0.504 0.603- 66 2.37 31 2.37 79 2.37 74 2.39
78 0.247 0.300 0.520- 73 2.37 65 2.37 32 2.37 80 2.37
79 0.372 0.504 0.686- 92 2.36 77 2.37 125 2.37 84 2.37
80 0.372 0.300 0.436- 59 2.37 51 2.37 78 2.37 126 2.37
81 0.247 0.368 0.936- 94 2.37 83 2.37 35 2.37 82 2.37
82 0.247 0.436 0.853- 93 2.37 84 2.37 36 2.37 81 2.37
83 0.372 0.368 0.020- 64 2.37 81 2.37 129 2.37 52 2.37
84 0.372 0.436 0.770- 82 2.37 130 2.37 79 2.37 67 2.37
85 0.249 0.641 0.936- 216 1.70 39 2.38 87 2.38 90 2.39
86 0.249 0.162 0.854- 204 1.69 40 2.38 88 2.38 89 2.39
87 0.374 0.641 0.020- 217 1.69 133 2.38 85 2.38 60 2.39
88 0.374 0.162 0.769- 205 1.69 134 2.38 86 2.38 75 2.39
89 0.247 0.232 0.936- 94 2.37 91 2.38 43 2.38 86 2.39
90 0.247 0.572 0.854- 93 2.36 92 2.38 44 2.38 85 2.39
91 0.372 0.232 0.021- 64 2.37 89 2.38 137 2.38 56 2.39
92 0.373 0.571 0.771- 79 2.36 71 2.36 42 2.37 90 2.38
93 0.247 0.504 0.936- 90 2.36 82 2.37 47 2.37 95 2.37
94 0.247 0.300 0.853- 89 2.37 81 2.37 48 2.37 96 2.37
95 0.372 0.504 0.020- 60 2.36 52 2.37 93 2.37 141 2.37
96 0.372 0.300 0.770- 75 2.37 94 2.37 142 2.37 67 2.37
97 0.497 0.368 0.270- 51 2.37 99 2.37 110 2.37 98 2.37
98 0.497 0.436 0.186- 52 2.37 100 2.37 109 2.37 97 2.37
99 0.622 0.368 0.353- 128 2.37 97 2.37 145 2.37 116 2.37
100 0.622 0.436 0.103- 143 2.37 98 2.37 146 2.37 131 2.37
101 0.498 0.641 0.269- 230 1.70 103 2.38 55 2.38 106 2.39
102 0.499 0.162 0.187- 218 1.69 56 2.38 104 2.38 105 2.39
103 0.624 0.641 0.353- 231 1.69 149 2.38 101 2.38 124 2.39
104 0.624 0.162 0.102- 219 1.69 150 2.38 102 2.38 139 2.39
105 0.497 0.232 0.269- 110 2.37 59 2.38 107 2.38 102 2.39
106 0.497 0.572 0.187- 109 2.36 108 2.38 60 2.38 101 2.39
107 0.622 0.232 0.354- 128 2.37 153 2.38 105 2.38 120 2.39
108 0.622 0.572 0.102- 143 2.36 154 2.38 106 2.38 135 2.39
109 0.497 0.504 0.270- 106 2.36 63 2.37 111 2.37 98 2.37
110 0.497 0.300 0.186- 105 2.37 64 2.37 112 2.37 97 2.37
111 0.622 0.504 0.353- 116 2.37 109 2.37 157 2.37 124 2.37
112 0.622 0.300 0.103- 139 2.37 131 2.37 110 2.37 158 2.37
113 0.497 0.368 0.603- 126 2.37 115 2.37 67 2.37 114 2.37
114 0.497 0.436 0.520- 125 2.37 116 2.37 68 2.37 113 2.37
115 0.622 0.368 0.686- 113 2.37 161 2.37 144 2.37 132 2.37
116 0.622 0.436 0.436- 111 2.37 114 2.37 162 2.37 99 2.37
117 0.498 0.642 0.605- 232 1.68 71 2.38 119 2.38 26 2.40
118 0.499 0.162 0.520- 220 1.69 120 2.38 72 2.38 121 2.39
119 0.625 0.641 0.687- 233 1.70 117 2.38 165 2.38 140 2.39
120 0.624 0.162 0.436- 221 1.69 118 2.38 166 2.38 107 2.39
121 0.497 0.232 0.602- 126 2.37 75 2.38 123 2.38 118 2.39
122 0.998 0.572 0.520- 29 2.37 28 2.39 172 2.39 21 2.39
123 0.622 0.232 0.687- 144 2.37 169 2.38 121 2.38 136 2.39
124 0.622 0.572 0.436- 111 2.37 26 2.38 170 2.38 103 2.39
125 0.497 0.504 0.603- 114 2.37 79 2.37 127 2.37 26 2.38
126 0.497 0.300 0.520- 121 2.37 113 2.37 80 2.37 128 2.37
127 0.622 0.504 0.686- 140 2.36 125 2.37 173 2.37 132 2.37
128 0.622 0.300 0.436- 107 2.37 99 2.37 126 2.37 174 2.37
129 0.497 0.368 0.936- 142 2.37 131 2.37 83 2.37 130 2.37
130 0.497 0.436 0.853- 141 2.37 132 2.37 84 2.37 129 2.37
131 0.622 0.368 0.020- 112 2.37 129 2.37 177 2.37 100 2.37
132 0.622 0.436 0.770- 130 2.37 178 2.37 127 2.37 115 2.37
133 0.500 0.641 0.936- 234 1.69 135 2.37 87 2.38 42 2.39
134 0.499 0.162 0.854- 222 1.69 88 2.38 136 2.38 137 2.39
135 0.624 0.641 0.021- 235 1.69 133 2.37 181 2.38 108 2.39
136 0.624 0.162 0.769- 223 1.69 182 2.38 134 2.38 123 2.39
137 0.497 0.232 0.936- 142 2.37 139 2.38 91 2.38 134 2.39
138 0.997 0.572 0.854- 45 2.36 44 2.38 188 2.38 37 2.39
139 0.622 0.232 0.021- 112 2.37 137 2.38 185 2.38 104 2.39
140 0.623 0.572 0.769- 127 2.36 186 2.38 42 2.38 119 2.39
141 0.497 0.504 0.936- 42 2.35 130 2.37 95 2.37 143 2.37
142 0.497 0.300 0.853- 137 2.37 129 2.37 96 2.37 144 2.37
143 0.622 0.504 0.020- 108 2.36 100 2.37 141 2.37 189 2.37
144 0.622 0.300 0.770- 123 2.37 142 2.37 190 2.37 115 2.37
145 0.747 0.368 0.270- 99 2.37 147 2.37 158 2.37 146 2.37
146 0.747 0.436 0.186- 100 2.37 148 2.37 157 2.37 145 2.37
147 0.872 0.368 0.353- 176 2.37 145 2.37 1 2.37 164 2.37
148 0.872 0.436 0.103- 191 2.37 146 2.37 2 2.37 179 2.37
149 0.749 0.641 0.269- 236 1.70 103 2.38 151 2.38 154 2.39
150 0.749 0.162 0.187- 224 1.69 104 2.38 152 2.38 153 2.39
151 0.874 0.641 0.353- 237 1.69 5 2.38 149 2.38 172 2.39
152 0.874 0.162 0.102- 225 1.69 6 2.38 150 2.38 187 2.39
153 0.747 0.232 0.269- 158 2.37 107 2.38 155 2.38 150 2.39
154 0.747 0.572 0.187- 157 2.36 156 2.38 108 2.38 149 2.39
155 0.872 0.232 0.354- 176 2.37 9 2.38 153 2.38 168 2.39
156 0.872 0.572 0.102- 191 2.35 10 2.37 154 2.38 183 2.39
157 0.747 0.504 0.270- 154 2.36 111 2.37 159 2.37 146 2.37
158 0.747 0.300 0.186- 153 2.37 112 2.37 160 2.37 145 2.37
159 0.872 0.504 0.353- 172 2.36 164 2.37 13 2.37 157 2.37
160 0.872 0.300 0.103- 187 2.37 179 2.37 14 2.37 158 2.37
161 0.747 0.368 0.603- 174 2.37 163 2.37 115 2.37 162 2.37
162 0.747 0.436 0.520- 173 2.37 164 2.37 116 2.37 161 2.37
163 0.872 0.368 0.686- 17 2.37 161 2.37 192 2.37 180 2.37
164 0.872 0.436 0.436- 159 2.37 18 2.37 162 2.37 147 2.37
165 0.750 0.641 0.603- 238 1.69 167 2.38 119 2.38 170 2.39
166 0.749 0.162 0.520- 226 1.69 168 2.38 120 2.38 169 2.39
167 0.875 0.641 0.687- 239 1.70 165 2.38 21 2.38 188 2.39
168 0.874 0.162 0.436- 227 1.69 166 2.38 22 2.38 155 2.39
169 0.747 0.232 0.602- 174 2.37 123 2.38 171 2.38 166 2.39
170 0.747 0.572 0.520- 173 2.36 172 2.38 124 2.38 165 2.39
171 0.872 0.232 0.687- 192 2.37 25 2.38 169 2.38 184 2.39
172 0.872 0.572 0.436- 159 2.36 170 2.38 122 2.39 151 2.39
173 0.747 0.504 0.603- 170 2.36 162 2.37 127 2.37 175 2.37
174 0.747 0.300 0.520- 169 2.37 161 2.37 128 2.37 176 2.37
175 0.872 0.504 0.686- 188 2.36 173 2.37 29 2.37 180 2.37
176 0.872 0.300 0.436- 155 2.37 147 2.37 30 2.37 174 2.37
177 0.747 0.368 0.936- 190 2.37 179 2.37 131 2.37 178 2.37
178 0.747 0.436 0.853- 189 2.37 180 2.37 132 2.37 177 2.37
179 0.872 0.368 0.020- 160 2.37 33 2.37 177 2.37 148 2.37
180 0.872 0.436 0.770- 34 2.37 178 2.37 175 2.37 163 2.37
181 0.749 0.641 0.936- 240 1.69 183 2.37 135 2.38 186 2.39
182 0.749 0.162 0.854- 228 1.69 136 2.38 184 2.38 185 2.39
183 0.874 0.641 0.020- 241 1.69 181 2.37 37 2.38 156 2.39
184 0.874 0.162 0.769- 229 1.69 38 2.38 182 2.38 171 2.39
185 0.747 0.232 0.936- 190 2.37 187 2.38 139 2.38 182 2.39
186 0.747 0.572 0.854- 189 2.36 140 2.38 188 2.38 181 2.39
187 0.872 0.232 0.021- 160 2.37 185 2.38 41 2.38 152 2.39
188 0.872 0.572 0.769- 175 2.36 138 2.38 186 2.38 167 2.39
189 0.747 0.504 0.936- 186 2.36 178 2.37 143 2.37 191 2.37
190 0.747 0.300 0.853- 185 2.37 177 2.37 144 2.37 192 2.37
191 0.872 0.504 0.020- 156 2.35 148 2.37 45 2.37 189 2.37
192 0.872 0.300 0.770- 171 2.37 46 2.37 190 2.37 163 2.37
193 0.388 0.798 0.577- 242 1.42 243 1.47 244 1.63 245 2.12
194 0.004 0.116 0.253- 270 1.00 6 1.69
195 0.129 0.117 0.037- 247 1.00 8 1.69
196 0.004 0.117 0.586- 272 1.00 22 1.69
197 0.129 0.117 0.370- 249 1.00 24 1.69
198 0.004 0.117 0.919- 274 1.00 38 1.69
199 0.129 0.117 0.703- 251 1.00 40 1.69
200 0.254 0.116 0.253- 252 1.00 54 1.69
201 0.379 0.117 0.037- 253 1.00 56 1.69
202 0.254 0.117 0.586- 254 1.00 70 1.69
203 0.379 0.117 0.370- 255 1.00 72 1.69
204 0.254 0.117 0.919- 256 1.00 86 1.69
205 0.379 0.117 0.703- 257 1.00 88 1.69
206 0.003 0.686 0.201- 282 1.00 5 1.70
207 0.126 0.691 0.405- 259 0.99 7 1.66
208 0.009 0.687 0.538- 284 1.00 21 1.69
209 0.129 0.687 0.754- 260 1.00 23 1.70
210 0.004 0.687 0.870- 286 1.00 37 1.69
211 0.128 0.687 0.086- 262 1.00 39 1.69
212 0.255 0.686 0.201- 263 1.00 53 1.70
213 0.373 0.687 0.416- 264 1.00 55 1.68
214 0.259 0.687 0.542- 312 1.01 69 1.67
215 0.380 0.685 0.757- 265 1.00 71 1.70
216 0.254 0.687 0.871- 266 1.00 85 1.70
217 0.379 0.687 0.086- 267 1.01 87 1.69
218 0.504 0.117 0.253- 246 1.00 102 1.69
219 0.629 0.117 0.037- 271 1.00 104 1.69
220 0.504 0.117 0.586- 248 1.00 118 1.69
221 0.629 0.117 0.370- 273 1.00 120 1.69
222 0.504 0.117 0.919- 250 1.00 134 1.69
223 0.629 0.117 0.703- 275 1.00 136 1.69
224 0.754 0.117 0.253- 276 1.00 150 1.69
225 0.879 0.117 0.037- 277 1.00 152 1.69
226 0.754 0.117 0.586- 278 1.00 166 1.69
227 0.879 0.117 0.370- 279 1.00 168 1.69
228 0.754 0.117 0.919- 280 1.00 182 1.69
229 0.879 0.117 0.703- 281 1.00 184 1.69
230 0.504 0.687 0.203- 258 1.00 101 1.70
231 0.632 0.687 0.418- 283 0.93 103 1.69
232 0.499 0.689 0.543- 117 1.68
233 0.630 0.687 0.754- 285 1.00 119 1.70
234 0.505 0.687 0.871- 261 1.01 133 1.69
235 0.629 0.687 0.086- 287 1.00 135 1.69
236 0.754 0.687 0.203- 288 1.00 149 1.70
237 0.881 0.687 0.419- 289 1.00 151 1.69
238 0.754 0.687 0.536- 313 1.00 165 1.69
239 0.879 0.687 0.753- 291 1.00 167 1.70
240 0.754 0.687 0.870- 292 1.00 181 1.69
241 0.878 0.687 0.085- 293 1.00 183 1.69
242 0.311 0.781 0.541- 193 1.42 320 1.45
243 0.434 0.778 0.647- 314 1.25 193 1.47
244 0.454 0.818 0.507- 316 1.18 193 1.63
245 0.280 0.835 0.622- 318 1.39 193 2.12
246 0.455 0.114 0.292- 218 1.00
247 0.080 0.114 0.997- 195 1.00
248 0.455 0.114 0.626- 220 1.00
249 0.080 0.114 0.330- 197 1.00
250 0.455 0.114 0.959- 222 1.00
251 0.080 0.114 0.663- 199 1.00
252 0.205 0.114 0.292- 200 1.00
253 0.330 0.114 0.997- 201 1.00
254 0.205 0.114 0.626- 202 1.00
255 0.330 0.114 0.330- 203 1.00
256 0.205 0.114 0.959- 204 1.00
257 0.330 0.114 0.663- 205 1.00
258 0.455 0.690 0.163- 230 1.00
259 0.092 0.692 0.456- 207 0.99
260 0.080 0.689 0.794- 209 1.00
261 0.456 0.689 0.831- 234 1.01
262 0.079 0.689 0.126- 211 1.00
263 0.205 0.689 0.162- 212 1.00
264 0.325 0.688 0.457- 213 1.00
265 0.331 0.688 0.796- 215 1.00
266 0.205 0.689 0.831- 216 1.00
267 0.330 0.689 0.126- 217 1.01
268 0.166 0.827 0.677- 318 1.07
269 0.206 0.911 0.685- 319 1.08
270 0.955 0.114 0.292- 194 1.00
271 0.580 0.114 0.997- 219 1.00
272 0.955 0.114 0.626- 196 1.00
273 0.580 0.114 0.330- 221 1.00
274 0.955 0.114 0.959- 198 1.00
275 0.580 0.114 0.663- 223 1.00
276 0.705 0.114 0.292- 224 1.00
277 0.830 0.114 0.997- 225 1.00
278 0.705 0.114 0.626- 226 1.00
279 0.830 0.114 0.330- 227 1.00
280 0.705 0.114 0.959- 228 1.00
281 0.830 0.114 0.663- 229 1.00
282 0.954 0.689 0.162- 206 1.00
283 0.585 0.696 0.450- 231 0.93
284 0.961 0.690 0.496- 208 1.00
285 0.581 0.689 0.794- 233 1.00
286 0.955 0.689 0.830- 210 1.00
287 0.580 0.689 0.126- 235 1.00
288 0.705 0.689 0.163- 236 1.00
289 0.833 0.689 0.459- 237 1.00
290 0.411 0.716 0.526-
291 0.830 0.689 0.792- 239 1.00
292 0.706 0.689 0.830- 240 1.00
293 0.829 0.689 0.125- 241 1.00
294 0.534 0.782 0.685- 314 0.86
295 0.499 0.824 0.656- 314 0.89
296 0.517 0.825 0.807- 315 0.94
297 0.462 0.787 0.807- 315 0.88
298 0.431 0.829 0.780- 315 0.85
299 0.544 0.790 0.515- 316 0.99
300 0.512 0.797 0.422- 316 0.93
301 0.613 0.842 0.419- 317 0.92
302 0.570 0.862 0.497- 317 0.92
303 0.538 0.868 0.405- 317 0.98
304 0.256 0.811 0.735- 318 1.09
305 0.189 0.887 0.780- 319 1.07
306 0.294 0.895 0.745- 319 1.07
307 0.313 0.812 0.428- 320 1.04
308 0.245 0.767 0.435- 320 1.04
309 0.169 0.837 0.427- 321 1.09
310 0.223 0.858 0.514- 321 1.04
311 0.156 0.812 0.524- 321 1.04
312 0.257 0.721 0.560- 214 1.01
313 0.706 0.688 0.496- 238 1.00
314 0.489 0.799 0.688- 294 0.86 295 0.89 243 1.25 315 1.49
315 0.474 0.811 0.776- 298 0.85 297 0.88 296 0.94 314 1.49
316 0.519 0.811 0.472- 300 0.93 299 0.99 244 1.18 317 1.32
317 0.562 0.848 0.447- 301 0.92 302 0.92 303 0.98 316 1.32
318 0.231 0.837 0.692- 268 1.07 304 1.09 245 1.39 319 1.49
319 0.230 0.886 0.728- 306 1.07 305 1.07 269 1.08 318 1.49
320 0.268 0.797 0.467- 307 1.04 308 1.04 321 1.41 242 1.45
321 0.200 0.828 0.485- 311 1.04 310 1.04 309 1.09 320 1.41
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)
0.996921300 0.367906290 0.269689400
0.996921300 0.435824100 0.186356060
0.121921300 0.367906290 0.353022730
0.121921300 0.435824100 0.103022730
0.998205740 0.640450480 0.266792310
0.998732860 0.162253180 0.186894200
0.123062140 0.641905790 0.350036010
0.123731390 0.162260900 0.102344150
0.996998210 0.231796910 0.268732450
0.996392530 0.571272050 0.185967530
0.122021080 0.231874020 0.353662380
0.121688800 0.571651890 0.101718820
0.996921300 0.503741900 0.269689400
0.996921300 0.299988490 0.186356060
0.121921300 0.503741900 0.353022730
0.121921300 0.299988490 0.103022730
0.996921300 0.367906290 0.603022730
0.996921300 0.435824100 0.519689400
0.121921300 0.367906290 0.686356060
0.121921300 0.435824100 0.436356060
0.000869470 0.641415660 0.602367210
0.999005340 0.162333670 0.520124710
0.124815390 0.641062680 0.687988940
0.123988470 0.162373540 0.435581600
0.996957980 0.231791750 0.602117940
0.496872690 0.572503040 0.520732120
0.121942100 0.231817070 0.687108730
0.122481990 0.572924810 0.434855740
0.996921300 0.503741900 0.603022730
0.996921300 0.299988490 0.519689400
0.121921300 0.503741900 0.686356060
0.121921300 0.299988490 0.436356060
0.996921300 0.367906290 0.936356060
0.996921300 0.435824100 0.853022730
0.121921300 0.367906290 0.019689400
0.121921300 0.435824100 0.769689400
0.998836820 0.641135990 0.935602200
0.998950070 0.162351340 0.853517770
0.123685000 0.641224160 0.020202920
0.123981660 0.162326580 0.768990180
0.996985250 0.231801720 0.935558080
0.498104650 0.571588410 0.854659350
0.121963850 0.231813310 0.020521230
0.122451940 0.571623350 0.769325040
0.996921300 0.503741900 0.936356060
0.996921300 0.299988490 0.853022730
0.121921300 0.503741900 0.019689400
0.121921300 0.299988490 0.769689400
0.246921300 0.367906290 0.269689400
0.246921300 0.435824100 0.186356060
0.371921300 0.367906290 0.353022730
0.371921300 0.435824100 0.103022730
0.248275530 0.640507990 0.266494990
0.248730130 0.162257650 0.186887730
0.372033870 0.641167110 0.352103080
0.373731700 0.162262630 0.102341970
0.247011720 0.231796430 0.268737670
0.246903700 0.571267610 0.185837530
0.372023470 0.231873320 0.353665800
0.372212820 0.571667780 0.101969780
0.246921300 0.503741900 0.269689400
0.246921300 0.299988490 0.186356060
0.371921300 0.503741900 0.353022730
0.371921300 0.299988490 0.103022730
0.246921300 0.367906290 0.603022730
0.246921300 0.435824100 0.519689400
0.371921300 0.367906290 0.686356060
0.371921300 0.435824100 0.436356060
0.251390640 0.641788010 0.605992300
0.249017110 0.162365450 0.520137660
0.375125130 0.639616920 0.690952190
0.373986910 0.162376020 0.435573410
0.246966020 0.231808920 0.602174120
0.247173110 0.572955250 0.520862150
0.371987560 0.231807160 0.687115470
0.371970510 0.572126120 0.435398530
0.246921300 0.503741900 0.603022730
0.246921300 0.299988490 0.519689400
0.371921300 0.503741900 0.686356060
0.371921300 0.299988490 0.436356060
0.246921300 0.367906290 0.936356060
0.246921300 0.435824100 0.853022730
0.371921300 0.367906290 0.019689400
0.371921300 0.435824100 0.769689400
0.248961420 0.641132870 0.936297450
0.248961460 0.162369240 0.853531110
0.374281320 0.641209210 0.020377000
0.373981750 0.162305230 0.768970030
0.246984500 0.231809280 0.935607120
0.247170980 0.571680320 0.854383000
0.371986660 0.231815170 0.020520510
0.372999140 0.570641720 0.771140150
0.246921300 0.503741900 0.936356060
0.246921300 0.299988490 0.853022730
0.371921300 0.503741900 0.019689400
0.371921300 0.299988490 0.769689400
0.496921300 0.367906290 0.269689400
0.496921300 0.435824100 0.186356060
0.621921300 0.367906290 0.353022730
0.621921300 0.435824100 0.103022730
0.498268060 0.641425810 0.269105680
0.498734230 0.162260630 0.186876140
0.623951890 0.640998340 0.352639270
0.623737840 0.162259920 0.102338420
0.496998210 0.231796910 0.268732450
0.496947480 0.571864750 0.187243800
0.622021080 0.231874020 0.353662380
0.622028890 0.571710100 0.102438960
0.496921300 0.503741900 0.269689400
0.496921300 0.299988490 0.186356060
0.621921300 0.503741900 0.353022730
0.621921300 0.299988490 0.103022730
0.496921300 0.367906290 0.603022730
0.496921300 0.435824100 0.519689400
0.621921300 0.367906290 0.686356060
0.621921300 0.435824100 0.436356060
0.498458790 0.641628250 0.604656930
0.499016700 0.162342690 0.520123080
0.624798160 0.641048040 0.687207170
0.623999890 0.162386280 0.435587360
0.496957980 0.231791750 0.602117940
0.997698810 0.571976310 0.520267680
0.621942100 0.231817070 0.687108730
0.621864500 0.571969650 0.435709480
0.496921300 0.503741900 0.603022730
0.496921300 0.299988490 0.519689400
0.621921300 0.503741900 0.686356060
0.621921300 0.299988490 0.436356060
0.496921300 0.367906290 0.936356060
0.496921300 0.435824100 0.853022730
0.621921300 0.367906290 0.019689400
0.621921300 0.435824100 0.769689400
0.499621920 0.641063560 0.936404370
0.498950960 0.162357360 0.853508680
0.624372790 0.641115150 0.020681030
0.623985720 0.162316770 0.768981080
0.496985250 0.231801720 0.935558080
0.997195430 0.571709090 0.853763490
0.621963850 0.231813310 0.020521230
0.622504100 0.571641240 0.769037000
0.496921300 0.503741900 0.936356060
0.496921300 0.299988490 0.853022730
0.621921300 0.503741900 0.019689400
0.621921300 0.299988490 0.769689400
0.746921300 0.367906290 0.269689400
0.746921300 0.435824100 0.186356060
0.871921300 0.367906290 0.353022730
0.871921300 0.435824100 0.103022730
0.749184360 0.640952370 0.268740470
0.748738320 0.162260030 0.186879150
0.874485550 0.641030640 0.352988310
0.873742650 0.162260010 0.102338550
0.747011720 0.231796430 0.268737670
0.747213240 0.571627580 0.186809400
0.872023470 0.231873320 0.353665800
0.871721630 0.571626100 0.101609670
0.746921300 0.503741900 0.269689400
0.746921300 0.299988490 0.186356060
0.871921300 0.503741900 0.353022730
0.871921300 0.299988490 0.103022730
0.746921300 0.367906290 0.603022730
0.746921300 0.435824100 0.519689400
0.871921300 0.367906290 0.686356060
0.871921300 0.435824100 0.436356060
0.749764400 0.641082820 0.602507460
0.749019980 0.162350830 0.520158140
0.875178150 0.641333170 0.686505430
0.873978460 0.162367830 0.435574530
0.746966020 0.231808920 0.602174120
0.747238740 0.571774660 0.520332190
0.871987560 0.231807160 0.687115470
0.872345200 0.571830120 0.435573400
0.746921300 0.503741900 0.603022730
0.746921300 0.299988490 0.519689400
0.871921300 0.503741900 0.686356060
0.871921300 0.299988490 0.436356060
0.746921300 0.367906290 0.936356060
0.746921300 0.435824100 0.853022730
0.871921300 0.367906290 0.019689400
0.871921300 0.435824100 0.769689400
0.749010470 0.641119260 0.935554790
0.748956150 0.162366080 0.853537520
0.873767420 0.641116880 0.019905930
0.873976580 0.162302570 0.768982290
0.746984500 0.231809280 0.935607120
0.747466740 0.571722320 0.853635450
0.871986660 0.231815170 0.020520510
0.872475430 0.571891210 0.768599670
0.746921300 0.503741900 0.936356060
0.746921300 0.299988490 0.853022730
0.871921300 0.503741900 0.019689400
0.871921300 0.299988490 0.769689400
0.388305930 0.797746480 0.576507100
0.003976560 0.116495620 0.252693720
0.128968780 0.116514860 0.036512820
0.004160820 0.116534740 0.585878160
0.129031910 0.116620910 0.369743090
0.004034170 0.116554310 0.919276180
0.129137900 0.116572490 0.703173720
0.253976330 0.116492610 0.252671300
0.378959010 0.116515480 0.036511170
0.254174390 0.116607960 0.585944610
0.379028110 0.116633190 0.369717970
0.254018260 0.116564960 0.919284440
0.379163710 0.116527500 0.703215250
0.003073990 0.686332920 0.201105120
0.126393600 0.690778040 0.405169700
0.008537050 0.687294760 0.537670980
0.128918220 0.686887290 0.754044710
0.003710880 0.687015260 0.869988020
0.128231770 0.687144250 0.085526590
0.254507330 0.686417220 0.200749230
0.373337100 0.687251740 0.416156510
0.258879060 0.687477690 0.542208680
0.380445560 0.685194830 0.757440310
0.253671850 0.687066180 0.870669170
0.379380070 0.687002670 0.085965510
0.503978070 0.116509490 0.252692220
0.628956540 0.116508580 0.036520130
0.504202090 0.116565460 0.585897530
0.629034520 0.116641030 0.369727620
0.504020910 0.116569880 0.919290930
0.629168920 0.116544740 0.703203560
0.753974600 0.116503920 0.252686070
0.878973020 0.116516620 0.036507160
0.754164900 0.116533470 0.585874680
0.879003000 0.116595790 0.369769570
0.754023020 0.116562310 0.919284590
0.879137270 0.116524120 0.703209640
0.504120740 0.687164760 0.203144030
0.632027790 0.686736630 0.417793830
0.499336510 0.688770240 0.542686580
0.629903650 0.686650650 0.753591450
0.505275270 0.686799610 0.870669360
0.629259390 0.686983220 0.086278560
0.754137200 0.686895670 0.203182810
0.881104820 0.686672190 0.418913120
0.754345700 0.686735050 0.536458370
0.879496440 0.687088580 0.752551530
0.754411480 0.686939390 0.869928100
0.878099990 0.687097130 0.085214790
0.310868340 0.780976280 0.540983030
0.433728010 0.777879640 0.647184730
0.453566770 0.817650200 0.506554700
0.280170440 0.835424350 0.621602700
0.455011360 0.113973000 0.292493950
0.080021460 0.113966990 0.996710170
0.455221390 0.113982570 0.625637280
0.080019020 0.114066560 0.330005810
0.455036370 0.114025790 0.959042740
0.080186920 0.114041020 0.663376380
0.205015390 0.113945660 0.292471730
0.330013720 0.113974550 0.996703810
0.205200860 0.114058620 0.625705460
0.330009820 0.114068160 0.329989140
0.205034330 0.114020700 0.959038860
0.330227180 0.113994910 0.663405900
0.455243420 0.689634200 0.163199280
0.091777670 0.691843080 0.455832620
0.079749360 0.689188450 0.793749020
0.456146990 0.688596260 0.830501800
0.079282550 0.689389590 0.125601700
0.205061590 0.689454460 0.161573900
0.325274160 0.688401630 0.456892770
0.330682700 0.688011100 0.796448990
0.204806330 0.689338670 0.830604080
0.330247430 0.689254370 0.125941710
0.165555330 0.827078770 0.677460850
0.205742490 0.911296940 0.685089010
0.955008790 0.113943590 0.292481650
0.580018280 0.113969690 0.996704510
0.955192680 0.113990130 0.625641370
0.580022150 0.114094310 0.329985790
0.955048620 0.113997590 0.959023570
0.580222160 0.114016150 0.663403860
0.705013790 0.113978400 0.292493970
0.830026420 0.113966530 0.996703970
0.705211200 0.113997780 0.625658040
0.830011340 0.114055610 0.330007160
0.705040740 0.114004120 0.959034500
0.830193670 0.113994840 0.663408680
0.953959020 0.689127000 0.161523660
0.585350640 0.695855400 0.449779440
0.961484900 0.689822090 0.496168630
0.581129090 0.688789310 0.793709750
0.954884090 0.689447730 0.829973970
0.580263650 0.689442610 0.126089560
0.705087910 0.689393720 0.163469270
0.832698070 0.689237370 0.459107280
0.410767910 0.715658920 0.526104460
0.830466980 0.689379670 0.792287420
0.705623620 0.689263990 0.829809580
0.829366410 0.689454480 0.125323030
0.533822390 0.781843340 0.684855710
0.499289560 0.824066810 0.656402760
0.517300640 0.824823840 0.807021340
0.462275480 0.786678390 0.807445330
0.431348210 0.829390170 0.780054920
0.544137540 0.789974400 0.514689200
0.512241910 0.796530560 0.421933890
0.612638390 0.842294340 0.419475260
0.570407900 0.861667390 0.497355830
0.537612390 0.868231160 0.405167160
0.256196220 0.811438310 0.735191430
0.189224360 0.887140010 0.780330710
0.294090520 0.895138350 0.745279070
0.312978420 0.812488940 0.428387960
0.245015170 0.767463830 0.435232690
0.168677040 0.837312860 0.427294840
0.222692800 0.857885290 0.514399330
0.155532560 0.812285730 0.523501450
0.257055380 0.721258840 0.560227450
0.705872120 0.688444080 0.495990850
0.488699670 0.799469090 0.688311360
0.473698990 0.810742200 0.775763900
0.519111340 0.810512300 0.472426630
0.562276440 0.847864950 0.447209320
0.230524990 0.837128410 0.692499890
0.229999900 0.885522780 0.727687970
0.268476490 0.796648140 0.466813130
0.200039660 0.827861950 0.484684370
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)
0.99692130 0.36790629 0.26968940
0.99692130 0.43582410 0.18635606
0.12192130 0.36790629 0.35302273
0.12192130 0.43582410 0.10302273
0.99820574 0.64045048 0.26679231
0.99873286 0.16225318 0.18689420
0.12306214 0.64190579 0.35003601
0.12373139 0.16226090 0.10234415
0.99699821 0.23179691 0.26873245
0.99639253 0.57127205 0.18596753
0.12202108 0.23187402 0.35366238
0.12168880 0.57165189 0.10171882
0.99692130 0.50374190 0.26968940
0.99692130 0.29998849 0.18635606
0.12192130 0.50374190 0.35302273
0.12192130 0.29998849 0.10302273
0.99692130 0.36790629 0.60302273
0.99692130 0.43582410 0.51968940
0.12192130 0.36790629 0.68635606
0.12192130 0.43582410 0.43635606
0.00086947 0.64141566 0.60236721
0.99900534 0.16233367 0.52012471
0.12481539 0.64106268 0.68798894
0.12398847 0.16237354 0.43558160
0.99695798 0.23179175 0.60211794
0.49687269 0.57250304 0.52073212
0.12194210 0.23181707 0.68710873
0.12248199 0.57292481 0.43485574
0.99692130 0.50374190 0.60302273
0.99692130 0.29998849 0.51968940
0.12192130 0.50374190 0.68635606
0.12192130 0.29998849 0.43635606
0.99692130 0.36790629 0.93635606
0.99692130 0.43582410 0.85302273
0.12192130 0.36790629 0.01968940
0.12192130 0.43582410 0.76968940
0.99883682 0.64113599 0.93560220
0.99895007 0.16235134 0.85351777
0.12368500 0.64122416 0.02020292
0.12398166 0.16232658 0.76899018
0.99698525 0.23180172 0.93555808
0.49810465 0.57158841 0.85465935
0.12196385 0.23181331 0.02052123
0.12245194 0.57162335 0.76932504
0.99692130 0.50374190 0.93635606
0.99692130 0.29998849 0.85302273
0.12192130 0.50374190 0.01968940
0.12192130 0.29998849 0.76968940
0.24692130 0.36790629 0.26968940
0.24692130 0.43582410 0.18635606
0.37192130 0.36790629 0.35302273
0.37192130 0.43582410 0.10302273
0.24827553 0.64050799 0.26649499
0.24873013 0.16225765 0.18688773
0.37203387 0.64116711 0.35210308
0.37373170 0.16226263 0.10234197
0.24701172 0.23179643 0.26873767
0.24690370 0.57126761 0.18583753
0.37202347 0.23187332 0.35366580
0.37221282 0.57166778 0.10196978
0.24692130 0.50374190 0.26968940
0.24692130 0.29998849 0.18635606
0.37192130 0.50374190 0.35302273
0.37192130 0.29998849 0.10302273
0.24692130 0.36790629 0.60302273
0.24692130 0.43582410 0.51968940
0.37192130 0.36790629 0.68635606
0.37192130 0.43582410 0.43635606
0.25139064 0.64178801 0.60599230
0.24901711 0.16236545 0.52013766
0.37512513 0.63961692 0.69095219
0.37398691 0.16237602 0.43557341
0.24696602 0.23180892 0.60217412
0.24717311 0.57295525 0.52086215
0.37198756 0.23180716 0.68711547
0.37197051 0.57212612 0.43539853
0.24692130 0.50374190 0.60302273
0.24692130 0.29998849 0.51968940
0.37192130 0.50374190 0.68635606
0.37192130 0.29998849 0.43635606
0.24692130 0.36790629 0.93635606
0.24692130 0.43582410 0.85302273
0.37192130 0.36790629 0.01968940
0.37192130 0.43582410 0.76968940
0.24896142 0.64113287 0.93629745
0.24896146 0.16236924 0.85353111
0.37428132 0.64120921 0.02037700
0.37398175 0.16230523 0.76897003
0.24698450 0.23180928 0.93560712
0.24717098 0.57168032 0.85438300
0.37198666 0.23181517 0.02052051
0.37299914 0.57064172 0.77114015
0.24692130 0.50374190 0.93635606
0.24692130 0.29998849 0.85302273
0.37192130 0.50374190 0.01968940
0.37192130 0.29998849 0.76968940
0.49692130 0.36790629 0.26968940
0.49692130 0.43582410 0.18635606
0.62192130 0.36790629 0.35302273
0.62192130 0.43582410 0.10302273
0.49826806 0.64142581 0.26910568
0.49873423 0.16226063 0.18687614
0.62395189 0.64099834 0.35263927
0.62373784 0.16225992 0.10233842
0.49699821 0.23179691 0.26873245
0.49694748 0.57186475 0.18724380
0.62202108 0.23187402 0.35366238
0.62202889 0.57171010 0.10243896
0.49692130 0.50374190 0.26968940
0.49692130 0.29998849 0.18635606
0.62192130 0.50374190 0.35302273
0.62192130 0.29998849 0.10302273
0.49692130 0.36790629 0.60302273
0.49692130 0.43582410 0.51968940
0.62192130 0.36790629 0.68635606
0.62192130 0.43582410 0.43635606
0.49845879 0.64162825 0.60465693
0.49901670 0.16234269 0.52012308
0.62479816 0.64104804 0.68720717
0.62399989 0.16238628 0.43558736
0.49695798 0.23179175 0.60211794
0.99769881 0.57197631 0.52026768
0.62194210 0.23181707 0.68710873
0.62186450 0.57196965 0.43570948
0.49692130 0.50374190 0.60302273
0.49692130 0.29998849 0.51968940
0.62192130 0.50374190 0.68635606
0.62192130 0.29998849 0.43635606
0.49692130 0.36790629 0.93635606
0.49692130 0.43582410 0.85302273
0.62192130 0.36790629 0.01968940
0.62192130 0.43582410 0.76968940
0.49962192 0.64106356 0.93640437
0.49895096 0.16235736 0.85350868
0.62437279 0.64111515 0.02068103
0.62398572 0.16231677 0.76898108
0.49698525 0.23180172 0.93555808
0.99719543 0.57170909 0.85376349
0.62196385 0.23181331 0.02052123
0.62250410 0.57164124 0.76903700
0.49692130 0.50374190 0.93635606
0.49692130 0.29998849 0.85302273
0.62192130 0.50374190 0.01968940
0.62192130 0.29998849 0.76968940
0.74692130 0.36790629 0.26968940
0.74692130 0.43582410 0.18635606
0.87192130 0.36790629 0.35302273
0.87192130 0.43582410 0.10302273
0.74918436 0.64095237 0.26874047
0.74873832 0.16226003 0.18687915
0.87448555 0.64103064 0.35298831
0.87374265 0.16226001 0.10233855
0.74701172 0.23179643 0.26873767
0.74721324 0.57162758 0.18680940
0.87202347 0.23187332 0.35366580
0.87172163 0.57162610 0.10160967
0.74692130 0.50374190 0.26968940
0.74692130 0.29998849 0.18635606
0.87192130 0.50374190 0.35302273
0.87192130 0.29998849 0.10302273
0.74692130 0.36790629 0.60302273
0.74692130 0.43582410 0.51968940
0.87192130 0.36790629 0.68635606
0.87192130 0.43582410 0.43635606
0.74976440 0.64108282 0.60250746
0.74901998 0.16235083 0.52015814
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position of ions in cartesian coordinates (Angst):
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10.90610237 19.62546739 2.68187848
12.87994059 19.62101646 7.53211863
6.35364302 20.37317775 8.63127503
12.84543072 19.62506742 12.99827534
10.91438858 19.62177427 13.61386427
12.82840741 19.62719709 2.05605088
8.25701526 22.25729729 11.23574963
7.72287111 23.45930321 10.76895024
8.00146146 23.48085413 13.24000017
7.15034769 22.39494014 13.24695616
6.67197333 23.61084713 12.79758882
8.41656711 22.48877003 8.44399616
7.92321444 22.67540895 6.92225162
9.47611908 23.97819943 6.88191531
8.82290968 24.52970599 8.15962472
8.31563792 24.71656156 6.64717648
3.96277140 23.09979861 12.06155795
2.92686942 25.25485341 12.80211343
4.54890982 25.48254791 12.22705588
4.84106257 23.12970765 7.02813716
3.78982605 21.84794542 7.14043186
2.60904923 23.83638805 7.01020342
3.44454988 24.42203823 8.43924055
2.40573409 23.12392272 8.58857002
3.97606064 20.53259470 9.19109715
10.91823231 19.59843331 8.13723085
7.55906966 22.75906220 11.29244306
7.32704334 23.07998194 12.72719030
8.02946886 23.07343721 7.75063602
8.69713454 24.13678199 7.33692058
3.56569600 23.83113718 11.36116012
3.55757405 25.20881455 11.93845611
4.15271917 22.67875619 7.65854088
3.09415745 23.56734219 7.95173662
--------------------------------------------------------------------------------------------------------
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 893569. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 28718. 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 1340
Maximum index for augmentation-charges 1555 (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) : 0.5866599E+04 (-0.4079024E+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 = 37728.63639137
-Hartree energ DENC = -79602.95690638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -78.78633514
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = 0.02201818
eigenvalues EBANDS = -389.73221987
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5866.59894928 eV
energy without entropy = 5866.57693110 energy(sigma->0) = 5866.59160989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1887
total energy-change (2. order) :-0.6771296E+04 (-0.6471092E+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 = 37728.63639137
-Hartree energ DENC = -79602.95690638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -78.78633514
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = 0.03035776
eigenvalues EBANDS = -7161.03630628
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -904.69679754 eV
energy without entropy = -904.72715531 energy(sigma->0) = -904.70691680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1779
total energy-change (2. order) :-0.9120351E+03 (-0.9007659E+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 = 37728.63639137
-Hartree energ DENC = -79602.95690638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -78.78633514
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = 0.02590072
eigenvalues EBANDS = -8073.06698335
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1816.73193166 eV
energy without entropy = -1816.75783237 energy(sigma->0) = -1816.74056523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1914
total energy-change (2. order) :-0.4217848E+02 (-0.4198563E+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 = 37728.63639137
-Hartree energ DENC = -79602.95690638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -78.78633514
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = 0.02605675
eigenvalues EBANDS = -8115.24562314
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1858.91041542 eV
energy without entropy = -1858.93647217 energy(sigma->0) = -1858.91910100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1441215E+01 (-0.1440048E+01)
number of electron 1184.0000266 magnetization
augmentation part -0.9913493 magnetization
Broyden mixing:
rms(total) = 0.78242E+01 rms(broyden)= 0.78195E+01
rms(prec ) = 0.80702E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37728.63639137
-Hartree energ DENC = -79602.95690638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -78.78633514
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = 0.02605824
eigenvalues EBANDS = -8116.68683977
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1860.35163056 eV
energy without entropy = -1860.37768880 energy(sigma->0) = -1860.36031664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) : 0.1088849E+03 (-0.3811789E+02)
number of electron 1184.0000356 magnetization
augmentation part -6.0858633 magnetization
Broyden mixing:
rms(total) = 0.47160E+01 rms(broyden)= 0.47146E+01
rms(prec ) = 0.47733E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1664
1.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37728.63639137
-Hartree energ DENC = -80829.84651227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.42518649
PAW double counting = 62880.28875191 -59609.78670187
entropy T*S EENTRO = 0.04170256
eigenvalues EBANDS = -6842.82792023
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1751.46668271 eV
energy without entropy = -1751.50838527 energy(sigma->0) = -1751.48058357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1617
total energy-change (2. order) : 0.3023589E+01 (-0.8539192E+01)
number of electron 1184.0000352 magnetization
augmentation part -8.4372929 magnetization
Broyden mixing:
rms(total) = 0.20562E+01 rms(broyden)= 0.20555E+01
rms(prec ) = 0.20991E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2726
1.2726 1.2726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37728.63639137
-Hartree energ DENC = -81205.08065876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.87590374
PAW double counting = 97330.83566105 -94066.15896641
entropy T*S EENTRO = 0.03217232
eigenvalues EBANDS = -6489.18601601
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1748.44309337 eV
energy without entropy = -1748.47526569 energy(sigma->0) = -1748.45381748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) : 0.2362271E+01 (-0.1775076E+01)
number of electron 1184.0000336 magnetization
augmentation part -7.5137996 magnetization
Broyden mixing:
rms(total) = 0.87627E+00 rms(broyden)= 0.87589E+00
rms(prec ) = 0.90486E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4153
2.1409 1.0525 1.0525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37728.63639137
-Hartree energ DENC = -81260.80982625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.74681322
PAW double counting = 109947.52404221 -106682.98128083
entropy T*S EENTRO = 0.02562634
eigenvalues EBANDS = -6437.82500730
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1746.08082191 eV
energy without entropy = -1746.10644825 energy(sigma->0) = -1746.08936402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1869
total energy-change (2. order) : 0.4031103E+00 (-0.6338662E+00)
number of electron 1184.0000323 magnetization
augmentation part -7.2083082 magnetization
Broyden mixing:
rms(total) = 0.54174E+00 rms(broyden)= 0.54004E+00
rms(prec ) = 0.58013E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2609
2.3761 1.0697 1.0697 0.5280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37728.63639137
-Hartree energ DENC = -81448.12970750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.27186579
PAW double counting = 119398.97263016 -116136.81342189
entropy T*S EENTRO = 0.12200748
eigenvalues EBANDS = -6263.33989638
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1745.67771164 eV
energy without entropy = -1745.79971913 energy(sigma->0) = -1745.71838081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.9100367E-01 (-0.7188309E+00)
number of electron 1184.0000336 magnetization
augmentation part -7.3079094 magnetization
Broyden mixing:
rms(total) = 0.24097E+00 rms(broyden)= 0.23829E+00
rms(prec ) = 0.25505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1840
2.4156 1.0890 1.0890 0.8988 0.4273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37728.63639137
-Hartree energ DENC = -81508.69145585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.14655184
PAW double counting = 121651.27164689 -118389.49573724
entropy T*S EENTRO = 0.03329184
eigenvalues EBANDS = -6206.08981615
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1745.58670797 eV
energy without entropy = -1745.61999981 energy(sigma->0) = -1745.59780525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1869
total energy-change (2. order) : 0.6143874E-01 (-0.4340777E-01)
number of electron 1184.0000337 magnetization
augmentation part -7.4464800 magnetization
Broyden mixing:
rms(total) = 0.16164E+00 rms(broyden)= 0.16153E+00
rms(prec ) = 0.17230E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1926
2.4072 1.2843 1.1260 0.9332 0.9332 0.4717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37728.63639137
-Hartree energ DENC = -81536.15064938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.29584558
PAW double counting = 122050.34024781 -118788.41206361
entropy T*S EENTRO = 0.03916687
eigenvalues EBANDS = -6179.87662719
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1745.52526923 eV
energy without entropy = -1745.56443610 energy(sigma->0) = -1745.53832486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1779
total energy-change (2. order) :-0.5530387E-03 (-0.4347460E-01)
number of electron 1184.0000335 magnetization
augmentation part -7.4959960 magnetization
Broyden mixing:
rms(total) = 0.11108E+00 rms(broyden)= 0.11052E+00
rms(prec ) = 0.11959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1745
2.3893 1.4644 1.2222 1.0252 1.0252 0.5476 0.5476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37728.63639137
-Hartree energ DENC = -81553.72751897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.58122403
PAW double counting = 121531.04723485 -118268.76926520
entropy T*S EENTRO = 0.03182066
eigenvalues EBANDS = -6162.92812834
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1745.52582227 eV
energy without entropy = -1745.55764293 energy(sigma->0) = -1745.53642916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.8058340E-02 (-0.1686649E-01)
number of electron 1184.0000336 magnetization
augmentation part -7.4328755 magnetization
Broyden mixing:
rms(total) = 0.64168E-01 rms(broyden)= 0.63737E-01
rms(prec ) = 0.71969E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1584
2.3775 1.8014 1.1989 1.0330 1.0330 0.7915 0.5159 0.5159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37728.63639137
-Hartree energ DENC = -81563.30625105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.49961964
PAW double counting = 121133.90244687 -117871.44429637
entropy T*S EENTRO = 0.03894521
eigenvalues EBANDS = -6153.44703893
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1745.51776393 eV
energy without entropy = -1745.55670914 energy(sigma->0) = -1745.53074567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1725
total energy-change (2. order) :-0.2273639E-02 (-0.9305711E-02)
number of electron 1184.0000334 magnetization
augmentation part -7.4243251 magnetization
Broyden mixing:
rms(total) = 0.52549E-01 rms(broyden)= 0.52117E-01
rms(prec ) = 0.58857E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2046
2.4209 2.4209 0.9642 0.9642 1.1809 0.9976 0.9976 0.4476 0.4476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37728.63639137
-Hartree energ DENC = -81575.75702776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.76464746
PAW double counting = 120941.33515530 -117678.77202955
entropy T*S EENTRO = 0.03628830
eigenvalues EBANDS = -6141.36588203
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1745.52003757 eV
energy without entropy = -1745.55632588 energy(sigma->0) = -1745.53213367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.1250602E-02 (-0.2379376E-02)
number of electron 1184.0000335 magnetization
augmentation part -7.4202335 magnetization
Broyden mixing:
rms(total) = 0.19107E-01 rms(broyden)= 0.18985E-01
rms(prec ) = 0.25175E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1951
2.5970 2.3593 1.3331 1.0062 1.0062 1.0316 0.8623 0.8623 0.4464 0.4464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37728.63639137
-Hartree energ DENC = -81593.88797650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.06649237
PAW double counting = 120817.07520626 -117554.43598031
entropy T*S EENTRO = 0.03691934
eigenvalues EBANDS = -6123.61476003
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1745.52128817 eV
energy without entropy = -1745.55820752 energy(sigma->0) = -1745.53359462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1653
total energy-change (2. order) :-0.2895692E-02 (-0.6422008E-03)
number of electron 1184.0000335 magnetization
augmentation part -7.4148016 magnetization
Broyden mixing:
rms(total) = 0.17711E-01 rms(broyden)= 0.17665E-01
rms(prec ) = 0.22460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2111
2.8136 2.3171 1.2996 1.2996 1.0984 1.0984 0.8427 0.8427 0.8137 0.4480
0.4480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37728.63639137
-Hartree energ DENC = -81604.91491155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.27413372
PAW double counting = 120853.36126000 -117590.72765139
entropy T*S EENTRO = 0.03707451
eigenvalues EBANDS = -6112.79289985
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1745.52418386 eV
energy without entropy = -1745.56125837 energy(sigma->0) = -1745.53654203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.3744011E-02 (-0.6516016E-03)
number of electron 1184.0000335 magnetization
augmentation part -7.4282129 magnetization
Broyden mixing:
rms(total) = 0.11956E-01 rms(broyden)= 0.11888E-01
rms(prec ) = 0.15670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2240
2.7485 2.5454 1.4174 1.4174 1.0367 1.0367 0.8856 0.8856 0.9088 0.9088
0.4484 0.4484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37728.63639137
-Hartree energ DENC = -81615.96868941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.45502064
PAW double counting = 120889.00005257 -117626.38002790
entropy T*S EENTRO = 0.03654855
eigenvalues EBANDS = -6101.90964302
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1745.52792788 eV
energy without entropy = -1745.56447642 energy(sigma->0) = -1745.54011073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1689
total energy-change (2. order) :-0.3488652E-02 (-0.3801946E-03)
number of electron 1184.0000335 magnetization
augmentation part -7.4220539 magnetization
Broyden mixing:
rms(total) = 0.12204E-01 rms(broyden)= 0.12130E-01
rms(prec ) = 0.15100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2586
3.0774 2.5463 1.5582 1.5582 1.0385 1.0385 0.8632 0.8632 0.9796 0.9796
0.9615 0.4485 0.4485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37728.63639137
-Hartree energ DENC = -81621.58843540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.43824356
PAW double counting = 120840.40122864 -117577.76951286
entropy T*S EENTRO = 0.03694881
eigenvalues EBANDS = -6096.28869996
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1745.53141653 eV
energy without entropy = -1745.56836534 energy(sigma->0) = -1745.54373280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1725
total energy-change (2. order) :-0.5164943E-02 (-0.6185035E-03)
number of electron 1184.0000334 magnetization
augmentation part -7.4251058 magnetization
Broyden mixing:
rms(total) = 0.15295E-01 rms(broyden)= 0.15170E-01
rms(prec ) = 0.17304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2672
3.3836 2.5325 1.8551 1.4322 1.0604 1.0604 0.9253 0.9253 1.0548 1.0548
0.7796 0.7796 0.4484 0.4484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37728.63639137
-Hartree energ DENC = -81630.68130873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.50804267
PAW double counting = 120819.70631715 -117557.07493051
entropy T*S EENTRO = 0.03645026
eigenvalues EBANDS = -6087.26996299
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1745.53658147 eV
energy without entropy = -1745.57303173 energy(sigma->0) = -1745.54873156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) :-0.2877580E-02 (-0.1170015E-03)
number of electron 1184.0000335 magnetization
augmentation part -7.4226309 magnetization
Broyden mixing:
rms(total) = 0.56963E-02 rms(broyden)= 0.56606E-02
rms(prec ) = 0.69840E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3415
3.9518 2.5221 2.0436 1.4358 1.4358 1.1139 1.1139 0.8796 0.8796 1.1272
0.9862 0.8677 0.8677 0.4485 0.4485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37728.63639137
-Hartree energ DENC = -81636.45870978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.54679011
PAW double counting = 120827.16736249 -117564.54253133
entropy T*S EENTRO = 0.03662326
eigenvalues EBANDS = -6081.52780450
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1745.53945905 eV
energy without entropy = -1745.57608231 energy(sigma->0) = -1745.55166681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.3381666E-02 (-0.8493147E-04)
number of electron 1184.0000335 magnetization
augmentation part -7.4217883 magnetization
Broyden mixing:
rms(total) = 0.35472E-02 rms(broyden)= 0.35342E-02
rms(prec ) = 0.41573E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4005
4.8458 2.4797 2.4797 1.6111 1.6111 1.0478 1.0478 1.0675 0.9892 0.9892
0.9011 0.9011 0.7702 0.7702 0.4484 0.4484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37728.63639137
-Hartree energ DENC = -81642.84534737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.57339575
PAW double counting = 120828.83644711 -117566.21289362
entropy T*S EENTRO = 0.03668539
eigenvalues EBANDS = -6075.16993868
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1745.54284072 eV
energy without entropy = -1745.57952611 energy(sigma->0) = -1745.55506918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1171046E-02 (-0.2684978E-04)
number of electron 1184.0000335 magnetization
augmentation part -7.4197198 magnetization
Broyden mixing:
rms(total) = 0.37263E-02 rms(broyden)= 0.37169E-02
rms(prec ) = 0.40344E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4278
5.4427 2.5749 2.5749 1.5900 1.5900 1.1848 1.1848 1.0459 1.0459 0.8494
0.8494 0.9204 0.9204 0.8014 0.8014 0.4484 0.4484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37728.63639137
-Hartree energ DENC = -81645.14623481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.56687315
PAW double counting = 120824.68448858 -117562.05871055
entropy T*S EENTRO = 0.03674278
eigenvalues EBANDS = -6072.86598162
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1745.54401176 eV
energy without entropy = -1745.58075455 energy(sigma->0) = -1745.55625936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1878
total energy-change (2. order) :-0.5079298E-03 (-0.2225019E-04)
number of electron 1184.0000335 magnetization
augmentation part -7.4186574 magnetization
Broyden mixing:
rms(total) = 0.25647E-02 rms(broyden)= 0.25627E-02
rms(prec ) = 0.28097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4371
6.0961 2.7926 2.4081 1.7322 1.2540 1.2540 0.8603 0.8603 0.9260 0.9260
1.0688 1.0688 1.1293 1.0034 0.7950 0.7950 0.4484 0.4484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37728.63639137
-Hartree energ DENC = -81646.10425159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.56714788
PAW double counting = 120827.27314463 -117564.64780354
entropy T*S EENTRO = 0.03672504
eigenvalues EBANDS = -6071.90829280
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1745.54451969 eV
energy without entropy = -1745.58124473 energy(sigma->0) = -1745.55676137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1689
total energy-change (2. order) :-0.3776281E-03 (-0.6863100E-05)
number of electron 1184.0000335 magnetization
augmentation part -7.4194954 magnetization
Broyden mixing:
rms(total) = 0.16983E-02 rms(broyden)= 0.16964E-02
rms(prec ) = 0.19105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
6.6882 2.9221 2.3226 1.8729 1.4370 1.4370 0.9851 0.9851 1.0991 1.0991
0.8775 0.8775 1.0501 0.9309 0.9309 0.7854 0.7854 0.4484 0.4484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37728.63639137
-Hartree energ DENC = -81646.66416285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.56643082
PAW double counting = 120832.65061185 -117570.02538102
entropy T*S EENTRO = 0.03673624
eigenvalues EBANDS = -6071.34794305
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1745.54489732 eV
energy without entropy = -1745.58163356 energy(sigma->0) = -1745.55714273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) :-0.3698058E-03 (-0.5514985E-05)
number of electron 1184.0000335 magnetization
augmentation part -7.4203389 magnetization
Broyden mixing:
rms(total) = 0.89689E-03 rms(broyden)= 0.89504E-03
rms(prec ) = 0.10744E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5230
7.2604 3.0268 2.4473 2.4473 1.4925 1.4925 1.1386 1.1386 1.0962 1.0962
0.8727 0.8727 0.8824 0.8824 0.9601 0.8952 0.7804 0.7804 0.4484 0.4484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37728.63639137
-Hartree energ DENC = -81647.21527195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.56944948
PAW double counting = 120838.23653606 -117575.61192440
entropy T*S EENTRO = 0.03672548
eigenvalues EBANDS = -6070.79959250
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1745.54526713 eV
energy without entropy = -1745.58199260 energy(sigma->0) = -1745.55750895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1626
total energy-change (2. order) :-0.4050919E-03 (-0.5840734E-05)
number of electron 1184.0000335 magnetization
augmentation part -7.4208401 magnetization
Broyden mixing:
rms(total) = 0.17489E-02 rms(broyden)= 0.17448E-02
rms(prec ) = 0.18764E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5093
7.4955 3.2874 2.4585 2.3539 1.2615 1.2615 1.3218 1.3218 0.9021 0.9021
1.0642 1.0642 0.8739 0.8739 1.0978 0.4484 0.4484 0.8305 0.8305 0.8517
0.7450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37728.63639137
-Hartree energ DENC = -81647.59520978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.57111378
PAW double counting = 120844.72136303 -117582.09698597
entropy T*S EENTRO = 0.03676122
eigenvalues EBANDS = -6070.42152519
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1745.54567222 eV
energy without entropy = -1745.58243344 energy(sigma->0) = -1745.55792596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1167
total energy-change (2. order) :-0.8875169E-04 (-0.1351449E-05)
number of electron 1184.0000335 magnetization
augmentation part -7.4208721 magnetization
Broyden mixing:
rms(total) = 0.97168E-03 rms(broyden)= 0.97108E-03
rms(prec ) = 0.10509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4886
7.5870 3.4141 2.5129 2.1341 1.3304 1.3304 0.9480 0.9480 1.2948 1.2545
1.2545 1.0179 1.0179 0.8673 0.8673 0.4484 0.4484 0.8334 0.8334 0.8855
0.7609 0.7609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37728.63639137
-Hartree energ DENC = -81647.64975203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.56800004
PAW double counting = 120841.63554071 -117579.01069088
entropy T*S EENTRO = 0.03674859
eigenvalues EBANDS = -6070.36441810
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1745.54576097 eV
energy without entropy = -1745.58250956 energy(sigma->0) = -1745.55801050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1185
total energy-change (2. order) :-0.6487363E-04 (-0.1597502E-05)
number of electron 1184.0000335 magnetization
augmentation part -7.4205425 magnetization
Broyden mixing:
rms(total) = 0.57210E-03 rms(broyden)= 0.57138E-03
rms(prec ) = 0.64126E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5233
7.8578 3.5623 2.4920 2.4920 1.5298 1.5298 1.3551 1.3551 0.9288 0.9288
1.0100 1.0100 0.8745 0.8745 1.1076 0.9597 0.9597 0.4484 0.4484 0.8301
0.8301 0.8705 0.7809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37728.63639137
-Hartree energ DENC = -81647.62757375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.56493100
PAW double counting = 120838.98912822 -117576.36386849
entropy T*S EENTRO = 0.03674663
eigenvalues EBANDS = -6070.38400014
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1745.54582584 eV
energy without entropy = -1745.58257247 energy(sigma->0) = -1745.55807472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1086
total energy-change (2. order) :-0.7708727E-04 (-0.6665479E-06)
number of electron 1184.0000335 magnetization
augmentation part -7.4205981 magnetization
Broyden mixing:
rms(total) = 0.35143E-03 rms(broyden)= 0.34791E-03
rms(prec ) = 0.38121E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5792
8.2976 4.3466 2.7449 2.2691 2.2691 1.3240 1.3240 1.3106 1.3106 0.9399
0.9399 1.0641 1.0641 0.4484 0.4484 0.9337 0.9337 0.8873 0.8013 0.8013
0.8630 0.8630 0.8574 0.8574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37728.63639137
-Hartree energ DENC = -81647.64748275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.56377319
PAW double counting = 120836.19943995 -117573.57358230
entropy T*S EENTRO = 0.03673420
eigenvalues EBANDS = -6070.36359591
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1745.54590293 eV
energy without entropy = -1745.58263713 energy(sigma->0) = -1745.55814766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1077
total energy-change (2. order) :-0.4147668E-04 (-0.3141227E-06)
number of electron 1184.0000335 magnetization
augmentation part -7.4205139 magnetization
Broyden mixing:
rms(total) = 0.30637E-03 rms(broyden)= 0.30610E-03
rms(prec ) = 0.32586E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5993
8.4268 4.6420 2.7922 2.4199 2.4199 1.4790 1.4790 1.2298 1.2298 0.9516
0.9516 0.9938 0.9938 1.0735 1.0735 0.8796 0.8796 0.4484 0.4484 0.9648
0.9648 0.8174 0.8174 0.8028 0.8028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37728.63639137
-Hartree energ DENC = -81647.65763994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.56281979
PAW double counting = 120835.17860769 -117572.55263413
entropy T*S EENTRO = 0.03673450
eigenvalues EBANDS = -6070.35264302
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1745.54594441 eV
energy without entropy = -1745.58267891 energy(sigma->0) = -1745.55818924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.9002950E-05 (-0.1730807E-06)
number of electron 1184.0000335 magnetization
augmentation part -7.4205139 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37728.63639137
-Hartree energ DENC = -81647.66132376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.56322321
PAW double counting = 120835.29787186 -117572.67198468
entropy T*S EENTRO = 0.03673337
eigenvalues EBANDS = -6070.34928411
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1745.54595341 eV
energy without entropy = -1745.58268678 energy(sigma->0) = -1745.55819787
--------------------------------------------------------------------------------------------------------
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 -87.6075 2 -87.6002 3 -87.6143 4 -87.6007 5 -87.8371
6 -87.9844 7 -87.7487 8 -87.9837 9 -87.5875 10 -87.5211
11 -87.5890 12 -87.5497 13 -87.6021 14 -87.6147 15 -87.6192
16 -87.6156 17 -87.6126 18 -87.6098 19 -87.6137 20 -87.6174
21 -87.9322 22 -87.9847 23 -87.9675 24 -87.9847 25 -87.5882
26 -87.5195 27 -87.5880 28 -87.5687 29 -87.6078 30 -87.6173
31 -87.6118 32 -87.6191 33 -87.6102 34 -87.6061 35 -87.6086
36 -87.6081 37 -87.9740 38 -87.9832 39 -87.9644 40 -87.9826
41 -87.5887 42 -87.5596 43 -87.5883 44 -87.5815 45 -87.6023
46 -87.6168 47 -87.5848 48 -87.6183 49 -87.6074 50 -87.5969
51 -87.6083 52 -87.6057 53 -87.8447 54 -87.9850 55 -87.8557
56 -87.9852 57 -87.5876 58 -87.5180 59 -87.5877 60 -87.5604
61 -87.5925 62 -87.6145 63 -87.5953 64 -87.6166 65 -87.6229
66 -87.6308 67 -87.6068 68 -87.6050 69 -88.0564 70 -87.9860
71 -87.8479 72 -87.9851 73 -87.5906 74 -87.6426 75 -87.5868
76 -87.5343 77 -87.6490 78 -87.6224 79 -87.5995 80 -87.6159
81 -87.6097 82 -87.6051 83 -87.6096 84 -87.5971 85 -87.9806
86 -87.9833 87 -87.9707 88 -87.9828 89 -87.5885 90 -87.5602
91 -87.5891 92 -87.5077 93 -87.5903 94 -87.6167 95 -87.5975
96 -87.6154 97 -87.6116 98 -87.6075 99 -87.6095 100 -87.6044
101 -87.9634 102 -87.9865 103 -88.0094 104 -87.9856 105 -87.5891
106 -87.5740 107 -87.5878 108 -87.5725 109 -87.6058 110 -87.6166
111 -87.6018 112 -87.6170 113 -87.6067 114 -87.6027 115 -87.6072
116 -87.6065 117 -87.6986 118 -87.9852 119 -87.9371 120 -87.9845
121 -87.5867 122 -87.5537 123 -87.5872 124 -87.5542 125 -87.5923
126 -87.6141 127 -87.5993 128 -87.6159 129 -87.6102 130 -87.6043
131 -87.6105 132 -87.6017 133 -87.9703 134 -87.9845 135 -87.9740
136 -87.9842 137 -87.5892 138 -87.5803 139 -87.5894 140 -87.5670
141 -87.5882 142 -87.6165 143 -87.6000 144 -87.6165 145 -87.6094
146 -87.6042 147 -87.6078 148 -87.6079 149 -87.9488 150 -87.9855
151 -87.9295 152 -87.9843 153 -87.5883 154 -87.5672 155 -87.5875
156 -87.5526 157 -87.6034 158 -87.6159 159 -87.5980 160 -87.6168
161 -87.6094 162 -87.6061 163 -87.6116 164 -87.6053 165 -87.9495
166 -87.9849 167 -87.9629 168 -87.9837 169 -87.5874 170 -87.5597
171 -87.5880 172 -87.5532 173 -87.6034 174 -87.6155 175 -87.6078
176 -87.6154 177 -87.6102 178 -87.6026 179 -87.6107 180 -87.6076
181 -87.9697 182 -87.9844 183 -87.9684 184 -87.9838 185 -87.5889
186 -87.5754 187 -87.5889 188 -87.5768 189 -87.6003 190 -87.6169
191 -87.5945 192 -87.6177 193 -88.9399 194 -74.7885 195 -74.7859
196 -74.7893 197 -74.7901 198 -74.7855 199 -74.7875 200 -74.7902
201 -74.7892 202 -74.7899 203 -74.7930 204 -74.7856 205 -74.7889
206 -74.7194 207 -74.2749 208 -74.6670 209 -74.8043 210 -74.7892
211 -74.7515 212 -74.7472 213 -74.5055 214 -75.2058 215 -74.8042
216 -74.8070 217 -74.7550 218 -74.7928 219 -74.7901 220 -74.7934
221 -74.7928 222 -74.7900 223 -74.7929 224 -74.7899 225 -74.7870
226 -74.7913 227 -74.7889 228 -74.7886 229 -74.7897 230 -74.7844
231 -75.0478 232 -74.0774 233 -74.8240 234 -74.7837 235 -74.7931
236 -74.7713 237 -74.7189 238 -74.7546 239 -74.7836 240 -74.7780
241 -74.7803 242 -75.9599 243 -75.9976 244 -75.5105 245 -72.5659
246 -38.1754 247 -38.1710 248 -38.1833 249 -38.1740 250 -38.1781
251 -38.1753 252 -38.1734 253 -38.1737 254 -38.1774 255 -38.1772
256 -38.1732 257 -38.1771 258 -38.1633 259 -37.9811 260 -38.1598
261 -38.0986 262 -38.0888 263 -38.1220 264 -38.0943 265 -38.1498
266 -38.1680 267 -38.0770 268 -35.1701 269 -34.9469 270 -38.1724
271 -38.1758 272 -38.1793 273 -38.1776 274 -38.1740 275 -38.1818
276 -38.1735 277 -38.1728 278 -38.1819 279 -38.1741 280 -38.1778
281 -38.1790 282 -38.0997 283 -39.3647 284 -38.1169 285 -38.2101
286 -38.1620 287 -38.1737 288 -38.1617 289 -38.1492 290 -36.7070
291 -38.1802 292 -38.1562 293 -38.1620 294 -39.4677 295 -39.1924
296 -37.4329 297 -38.5556 298 -39.4008 299 -36.8812 300 -37.6593
301 -37.8003 302 -37.5766 303 -36.7119 304 -34.9840 305 -35.1384
306 -35.0780 307 -36.6074 308 -36.4058 309 -35.4936 310 -35.3521
311 -35.7701 312 -38.7964 313 -38.1692 314 -53.5234 315 -51.5108
316 -53.2432 317 -51.3754 318 -52.5451 319 -51.3400 320 -53.7824
321 -51.6727
E-fermi : 1.6308 XC(G=0): -6.6349 alpha+bet : -7.3177
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.6841 2.00000
2 -22.1275 2.00000
3 -21.0869 2.00000
4 -19.6249 2.00000
5 -19.4838 2.00000
6 -19.4713 2.00000
7 -19.4429 2.00000
8 -19.4397 2.00000
9 -19.4360 2.00000
10 -19.4155 2.00000
11 -19.3342 2.00000
12 -19.3311 2.00000
13 -19.3264 2.00000
14 -19.3260 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
18.927 26.409 -0.000 0.000 0.000 -0.000 0.001 0.000
26.409 36.854 -0.000 0.000 0.000 -0.000 0.001 0.000
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0.001 0.001 0.000 7.933 0.000 0.000 14.799 0.000
0.000 0.000 -0.000 0.000 7.932 -0.000 0.000 14.798
total augmentation occupancy for first ion, spin component: 1
5.521 -2.058 -0.001 -0.000 0.001 -0.000 0.001 -0.000
-2.058 0.880 0.003 -0.005 -0.001 -0.000 0.000 0.000
-0.001 0.003 2.901 -0.003 0.000 -0.648 0.000 -0.000
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0.001 -0.001 0.000 0.001 2.926 -0.000 -0.000 -0.650
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0.001 0.000 0.000 -0.647 -0.000 0.000 0.153 0.000
-0.000 0.000 -0.000 -0.000 -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 56164.28812-75797.70173 57361.49950 -312.69199 280.61822 -180.89928
Hartree 69553.33865-56886.38868 68980.80436 -314.45342 237.39354 -118.50787
E(xc) -4355.96757 -4363.38775 -4350.08267 -0.20884 0.27084 -0.92286
Local ************117661.92367************ 624.92879 -516.47256 278.22354
n-local 5874.99022 5845.92919 5885.01369 2.59950 -0.85056 8.16121
augment -772.31907 -742.61525 -768.77333 0.50333 -0.59605 1.24940
Kinetic 13591.85809 13787.01867 13316.23262 3.08235 4.45120 19.85667
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 69.1222843 22.4405003 -36.8931489 3.7597139 4.8146408 7.1608155
in kB 15.3301606 4.9769257 -8.1822802 0.8338413 1.0678064 1.5881485
external PRESSURE = 4.0416020 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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-----------------------------------------------------------------------------------------------
0.841E+03 -.576E+02 -.581E+02 -.455E-12 0.307E-11 0.398E-12 -.841E+03 0.577E+02 0.581E+02 -.104E-01 0.140E-01 0.446E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
15.42010 10.47345 4.42453 -0.013995 -0.011638 -0.000283
15.42010 12.40692 3.05736 0.012783 -0.002387 0.009473
1.88584 10.47345 5.79169 0.000075 -0.012988 -0.022643
1.88584 12.40692 1.69019 -0.003079 0.012478 0.011075
15.43997 18.23216 4.37700 -0.019243 -0.004611 0.003944
15.44812 4.61898 3.06619 0.010435 0.003394 -0.003613
1.90349 18.27359 5.74269 0.009610 -0.050381 -0.038331
1.91384 4.61920 1.67906 0.005448 0.001914 0.002299
15.42129 6.59873 4.40883 -0.006854 0.002619 0.002306
15.41192 16.26281 3.05099 0.002716 -0.009904 -0.003269
1.88739 6.60092 5.80219 -0.009274 -0.001896 0.005939
1.88225 16.27363 1.66880 0.001955 0.000258 0.003624
15.42010 14.34038 4.42453 -0.024562 -0.045008 0.013483
15.42010 8.53999 3.05736 0.003895 0.011841 -0.025488
1.88584 14.34038 5.79169 0.028655 0.125050 0.020872
1.88584 8.53999 1.69019 -0.000087 0.012117 0.028614
15.42010 10.47345 9.89320 0.000814 -0.012921 0.001114
15.42010 12.40692 8.52603 0.004088 0.008620 -0.010827
1.88584 10.47345 11.26036 0.001705 -0.009686 -0.001331
1.88584 12.40692 7.15886 -0.002506 0.021560 0.020013
0.01345 18.25964 9.88244 -0.023969 -0.011094 -0.000681
15.45233 4.62127 8.53317 -0.006951 0.002492 0.010000
1.93061 18.24959 11.28715 -0.023536 0.031974 0.013874
1.91782 4.62240 7.14616 0.005134 0.003154 0.001197
15.42067 6.59858 9.87835 0.007509 0.011968 0.002679
7.68549 16.29786 8.54314 -0.012244 -0.014139 0.027930
1.88617 6.59930 11.27271 0.006122 0.011260 0.001103
1.89452 16.30986 7.13425 -0.006920 0.016826 0.009485
15.42010 14.34038 9.89320 0.007610 0.023144 -0.004511
15.42010 8.53999 8.52603 0.002496 0.008245 -0.031719
1.88584 14.34038 11.26036 0.005932 -0.043334 -0.021690
1.88584 8.53999 7.15886 0.000411 0.012915 0.025159
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8.02947 23.07344 7.75064 8.067122 -4.083094 -1.643354
8.69713 24.13678 7.33692 -1.511251 2.558974 -0.880803
3.56570 23.83114 11.36116 1.323713 0.016587 -0.033488
3.55757 25.20881 11.93846 -0.197073 0.023742 0.028733
4.15272 22.67876 7.65854 0.710760 -1.317312 0.310841
3.09416 23.56734 7.95174 -1.607379 1.543412 -1.233038
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total drift: -0.056912 0.074945 0.032842
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
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free energy TOTEN = -1745.5459534107 eV
energy without entropy= -1745.5826867807 energy(sigma->0) = -1745.55819787
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volume of typ 1: 15.3 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.2 %