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 2023.09.09 03:20:33
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-04
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 180
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 1.22 0.73 1.18 0.77 0.32
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE Ge_d 03Jul2007
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Al 04Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 Ge_d 03Jul2007
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
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 Al 04Jan2001
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 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
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
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 = 16.25
optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry
Optimized for a Real-space Cutoff 1.55 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 9 10.239 8.936 0.12E-03 0.40E-03 0.20E-06
2 9 10.239 8.183 0.16E-03 0.51E-03 0.28E-06
0 10 10.239 62.777 0.65E-04 0.49E-04 0.95E-07
0 10 10.239 50.556 0.62E-04 0.48E-04 0.93E-07
1 9 10.239 38.422 0.96E-04 0.27E-04 0.11E-06
1 9 10.239 22.623 0.91E-04 0.26E-04 0.10E-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 = 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 10.119 176.870 0.49E-04 0.18E-03 0.39E-07
0 7 10.119 105.762 0.46E-04 0.18E-03 0.38E-07
1 7 10.119 55.370 0.30E-03 0.37E-03 0.12E-06
1 7 10.119 20.208 0.27E-03 0.35E-03 0.11E-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
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
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 Ge_d 03Jul2007 :
energy of atom 2 EATOM=-2596.2402
kinetic energy error for atom= 0.0173 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Al 04Jan2001 :
energy of atom 4 EATOM= -53.5387
kinetic energy error for atom= 0.0005 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 5 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 6 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.353 0.013 0.329- 97 1.58 40 2.38 4 2.38 116 2.62
2 0.040 0.951 0.329- 119 1.81 24 2.38 4 2.38
3 0.915 0.826 0.246- 120 2.35 24 2.36 7 2.36 63 2.38 31 2.38
4 0.197 0.982 0.287- 12 2.36 29 2.36 1 2.38 2 2.38
5 0.665 0.576 0.246- 10 2.36 25 2.36 8 2.38 64 2.38
6 0.978 0.638 0.246- 215 1.16 18 2.36 7 2.36 50 2.38 8 2.38
7 0.947 0.732 0.287- 3 2.36 6 2.36 30 2.38 32 2.38
8 0.822 0.607 0.204- 215 1.27 128 1.31 5 2.38 6 2.38
9 0.728 0.388 0.246- 10 2.36 58 2.36 56 2.38 37 2.38
10 0.697 0.482 0.287- 5 2.36 9 2.36 33 2.38 34 2.38
11 0.290 0.201 0.329- 223 1.05 38 2.38 28 2.38
12 0.165 0.076 0.246- 139 1.47 28 2.36 4 2.36 14 2.38 23 2.38
13 0.478 0.138 0.246- 116 1.47 108 2.32 38 2.36 40 2.36 14 2.38 61 2.38
14 0.322 0.107 0.204- 139 1.12 13 2.38 12 2.38
15 0.853 0.013 0.246- 24 2.36 62 2.36 42 2.38 23 2.38 103 2.63
16 0.384 0.920 0.204- 176 1.58 39 2.38 29 2.38
17 0.603 0.763 0.246- 93 1.59 46 2.36 25 2.36 63 2.38 48 2.38
18 0.009 0.545 0.287- 6 2.36 51 2.36 111 2.38 33 2.38 49 2.38
19 0.322 0.607 0.287- 44 2.36 52 2.36 49 2.38 47 2.38 111 2.61
20 0.103 0.263 0.246- 91 1.74 96 1.96 21 2.36 28 2.36 27 2.38 22 2.38
21 0.072 0.357 0.287- 83 1.21 51 2.36 20 2.36 55 2.38 53 2.38
22 0.947 0.232 0.204- 91 1.79 96 2.17 20 2.38 57 2.38
23 0.009 0.045 0.204- 12 2.38 15 2.38
24 0.884 0.920 0.287- 3 2.36 15 2.36 2 2.38 41 2.38 119 2.72
25 0.634 0.670 0.287- 5 2.36 17 2.36 32 2.38 47 2.38
26 0.384 0.420 0.287- 35 2.36 52 2.36 34 2.38 53 2.38 114 2.45
27 0.259 0.295 0.204- 20 2.38 35 2.38
28 0.134 0.170 0.287- 12 2.36 20 2.36 11 2.38 59 2.38
29 0.228 0.888 0.246- 204 1.44 134 2.03 4 2.36 45 2.36 31 2.38 16 2.38 120 2.42
30 0.103 0.763 0.329- 7 2.38 45 2.38
31 0.072 0.857 0.204- 188 0.04 120 1.17 134 1.35 29 2.38 3 2.38
32 0.790 0.701 0.329- 7 2.38 25 2.38
33 0.853 0.513 0.329- 10 2.38 18 2.38
34 0.540 0.451 0.329- 150 0.91 65 2.14 10 2.38 26 2.38
35 0.415 0.326 0.246- 65 2.11 38 2.36 26 2.36 27 2.38 37 2.38
36 0.603 0.263 0.329- 216 1.31 58 2.38 38 2.38
37 0.572 0.357 0.204- 9 2.38 35 2.38
38 0.447 0.232 0.287- 116 2.21 35 2.36 13 2.36 36 2.38 11 2.38
39 0.540 0.951 0.246- 40 2.36 46 2.36 42 2.38 16 2.38
40 0.509 0.045 0.287- 116 1.70 39 2.36 13 2.36 60 2.38 1 2.38 103 2.80
41 0.728 0.888 0.329- 24 2.38 46 2.38
42 0.697 0.982 0.204- 126 1.66 39 2.38 15 2.38
43 0.415 0.826 0.329- 45 2.38 46 2.38
44 0.290 0.701 0.246- 19 2.36 45 2.36 48 2.38 50 2.38
45 0.259 0.795 0.287- 204 1.19 44 2.36 29 2.36 30 2.38 43 2.38
46 0.572 0.857 0.287- 93 0.93 39 2.36 17 2.36 43 2.38 41 2.38
47 0.478 0.638 0.329- 99 1.86 25 2.38 19 2.38
48 0.447 0.732 0.204- 17 2.38 44 2.38
49 0.165 0.576 0.329- 111 1.58 19 2.38 18 2.38
50 0.134 0.670 0.204- 6 2.38 44 2.38 120 2.83
51 0.040 0.451 0.246- 83 1.53 21 2.36 18 2.36 56 2.38 54 2.38 111 2.70
52 0.353 0.513 0.246- 114 1.24 26 2.36 19 2.36 64 2.38 54 2.38
53 0.228 0.388 0.329- 21 2.38 26 2.38 111 2.56
54 0.197 0.482 0.204- 114 2.35 52 2.38 51 2.38
55 0.915 0.326 0.329- 90 1.40 159 1.58 92 1.95 83 2.33 21 2.38 58 2.38
56 0.884 0.420 0.204- 76 2.22 51 2.38 9 2.38
57 0.790 0.201 0.246- 179 1.84 62 2.36 58 2.36 22 2.38 61 2.38
58 0.759 0.295 0.287- 194 1.60 92 2.02 9 2.36 57 2.36 55 2.38 36 2.38
59 0.978 0.138 0.329- 73 1.54 62 2.38 28 2.38
60 0.665 0.076 0.329- 103 1.34 62 2.38 40 2.38
61 0.634 0.170 0.204- 187 1.60 108 2.01 13 2.38 57 2.38
62 0.822 0.107 0.287- 103 1.26 57 2.36 15 2.36 60 2.38 59 2.38
63 0.759 0.795 0.204- 3 2.38 17 2.38
64 0.509 0.545 0.204- 114 2.06 52 2.38 5 2.38
65 0.533 0.363 0.290- 35 2.11 34 2.14
66 0.808 0.474 0.549-
67 0.243 0.402 0.976-
68 0.011 0.643 0.382-
69 0.108 0.400 0.080-
70 0.897 0.314 0.632- 146 0.81 100 0.86
71 0.176 0.214 0.467-
72 0.053 0.859 0.610- 124 2.27
73 0.072 0.116 0.354- 59 1.54
74 0.332 0.498 0.374- 99 1.59
75 0.955 0.776 0.036- 94 1.17
76 0.897 0.518 0.169- 56 2.22
77 0.259 0.657 0.733-
78 0.951 0.786 0.766- 112 2.13
79 0.289 0.821 0.888- 106 1.75 122 2.20
80 0.692 0.117 0.605-
81 0.559 0.013 0.601-
82 0.773 0.808 0.503-
83 0.008 0.396 0.279- 21 1.21 51 1.53 55 2.33
84 0.392 0.569 0.925- 130 1.33
85 0.949 0.213 0.707- 129 1.79
86 0.690 0.229 0.846-
87 0.859 0.674 0.876- 105 1.58
88 0.452 0.930 0.496-
89 0.308 0.880 0.456-
90 0.842 0.369 0.343- 55 1.40
91 0.002 0.191 0.246- 20 1.74 22 1.79
92 0.819 0.237 0.331- 55 1.95 58 2.02
93 0.599 0.816 0.283- 46 0.93 17 1.59
94 0.959 0.738 0.063- 75 1.17
95 0.508 0.796 0.066-
96 0.096 0.188 0.206- 20 1.96 22 2.17
97 0.262 0.959 0.350- 1 1.58
98 0.801 0.129 0.065-
99 0.375 0.569 0.352- 74 1.59 47 1.86
100 0.902 0.348 0.616- 70 0.86 146 1.14
101 0.030 0.688 0.642-
102 0.969 0.961 0.598-
103 0.735 0.070 0.299- 62 1.26 60 1.34 15 2.63 40 2.80
104 0.010 0.280 0.814-
105 0.848 0.737 0.906- 109 1.56 87 1.58
106 0.260 0.730 0.888- 79 1.75
107 0.708 0.218 0.429-
108 0.501 0.210 0.189- 187 1.65 61 2.01 13 2.32
109 0.784 0.737 0.947- 142 1.18 105 1.56
110 0.602 0.431 0.684-
111 0.171 0.504 0.308- 49 1.58 18 2.38 53 2.56 19 2.61 51 2.70
112 0.808 0.780 0.802- 78 2.13
113 0.915 0.424 0.914-
114 0.377 0.472 0.220- 52 1.24 64 2.06 54 2.35 26 2.45
115 0.338 0.650 0.812- 207 1.14
116 0.456 0.120 0.289- 13 1.47 40 1.70 38 2.21 1 2.62
117 0.413 0.059 0.925- 132 2.23
118 0.578 0.056 0.474-
119 0.934 0.964 0.365- 2 1.81 24 2.72
120 0.082 0.804 0.219- 134 1.13 188 1.15 31 1.17 3 2.35 29 2.42 50 2.83
121 0.974 0.425 0.722- 183 1.62
122 0.385 0.894 0.846- 148 1.12 79 2.20
123 0.620 0.594 0.697- 203 1.21
124 0.074 0.813 0.673- 72 2.27
125 0.109 0.888 0.499- 149 2.25
126 0.663 1.000 0.156- 42 1.66
127 0.159 0.297 0.108-
128 0.815 0.603 0.164- 8 1.31
129 0.932 0.224 0.653- 85 1.79
130 0.474 0.547 0.904- 84 1.33
131 0.304 0.950 0.024-
132 0.295 0.024 0.975- 117 2.23
133 0.297 0.939 0.139-
134 0.158 0.823 0.202- 120 1.13 31 1.35 29 2.03
135 0.448 0.508 0.649-
136 0.740 0.260 0.498- 177 0.80
137 0.725 0.774 0.693-
138 0.650 0.922 0.541-
139 0.270 0.072 0.226- 14 1.12 12 1.47
140 0.235 0.104 0.013- 152 1.19
141 0.567 0.942 0.744-
142 0.732 0.745 0.976- 109 1.18
143 0.856 0.545 0.844-
144 0.569 0.910 0.611-
145 0.580 0.780 0.517-
146 0.835 0.304 0.625- 70 0.81 100 1.14
147 0.552 0.377 0.944-
148 0.464 0.881 0.857- 122 1.12
149 0.172 0.001 0.509- 197 0.89 125 2.25
150 0.483 0.459 0.345- 34 0.91
151 0.883 0.827 0.129-
152 0.147 0.090 0.028- 140 1.19
153 0.092 0.450 0.670-
154 0.327 0.954 0.472-
155 0.994 0.700 0.921-
156 0.391 0.675 0.620-
157 0.623 0.575 0.111-
158 0.904 0.612 0.117-
159 0.987 0.391 0.350- 55 1.58
160 0.989 0.072 0.689-
161 0.521 0.458 0.607-
162 0.540 0.305 0.446-
163 0.831 0.618 0.911-
164 0.735 0.961 0.013-
165 0.217 0.579 0.077-
166 0.727 0.525 0.444-
167 0.867 0.838 0.074-
168 0.119 0.986 0.754-
169 0.366 0.440 0.103-
170 0.373 0.350 0.708-
171 0.062 0.859 0.410-
172 0.676 0.580 0.796-
173 0.319 0.050 0.596-
174 0.409 0.575 0.429-
175 0.647 0.399 0.127-
176 0.393 1.000 0.194- 16 1.58
177 0.705 0.227 0.509- 136 0.80
178 0.625 0.458 0.535-
179 0.787 0.118 0.219- 57 1.84
180 0.740 0.911 0.426-
181 0.498 0.483 0.138-
182 0.065 0.206 0.455-
183 0.012 0.493 0.750- 121 1.62
184 0.407 0.228 0.401-
185 0.763 0.619 0.653-
186 0.528 0.055 0.405-
187 0.563 0.154 0.163- 61 1.60 108 1.65
188 0.070 0.857 0.205- 31 0.04 120 1.15
189 0.843 0.632 0.436-
190 0.464 0.311 0.504-
191 0.700 0.096 0.768-
192 0.476 0.815 0.447-
193 0.103 0.380 0.922-
194 0.765 0.300 0.336- 58 1.60
195 0.923 0.306 0.252-
196 0.178 0.507 0.835-
197 0.130 0.006 0.530- 149 0.89
198 0.771 0.768 0.650-
199 0.232 0.174 0.996-
200 0.396 0.202 0.127-
201 0.950 0.190 0.876-
202 0.867 0.881 0.161-
203 0.639 0.655 0.689- 123 1.21
204 0.290 0.840 0.264- 45 1.19 29 1.44
205 0.204 0.548 0.797-
206 0.024 0.168 0.737-
207 0.297 0.611 0.789- 115 1.14
208 0.474 0.188 0.426-
209 0.315 0.258 0.558-
210 0.824 0.665 0.755-
211 0.067 0.238 0.091-
212 0.952 0.878 0.029-
213 0.543 0.647 0.143-
214 0.433 0.287 0.998-
215 0.901 0.612 0.229- 6 1.16 8 1.27
216 0.673 0.248 0.356- 36 1.31
217 0.781 0.911 0.067-
218 0.424 0.464 0.895-
219 0.006 0.809 0.371-
220 0.537 0.327 0.578-
221 0.095 0.770 0.526-
222 0.716 0.503 0.223-
223 0.318 0.248 0.314- 11 1.05
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple monoclinic cell.
ALAT = 12.4714000000
B/A-ratio = 2.6241640874
C/A-ratio = 1.5611639435
COS(beta) = -0.1565930564
Lattice vectors:
A1 = ( 12.4714000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, -32.7270000000)
A3 = ( -3.0488511500, 19.2297039200, 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 monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 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 monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 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 monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 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 : 7848.6326
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
position of ions in fractional coordinates (direct lattice)
0.352822940 0.013421420 0.329254510
0.040322940 0.950921420 0.329254510
0.915322940 0.825921420 0.245707590
0.196572940 0.982171420 0.287481050
0.665322940 0.575921420 0.245707590
0.977822940 0.638421420 0.245707590
0.946572940 0.732171420 0.287481050
0.821572940 0.607171420 0.203934130
0.727822940 0.388421420 0.245707590
0.696572940 0.482171420 0.287481050
0.290322940 0.200921420 0.329254510
0.165322940 0.075921420 0.245707590
0.477822940 0.138421420 0.245707590
0.321572940 0.107171420 0.203934130
0.852822940 0.013421420 0.245707590
0.384072940 0.919671420 0.203934130
0.602822940 0.763421420 0.245707590
0.009072940 0.544671420 0.287481050
0.321572940 0.607171420 0.287481050
0.102822940 0.263421420 0.245707590
0.071572940 0.357171420 0.287481050
0.946572940 0.232171420 0.203934130
0.009072940 0.044671420 0.203934130
0.884072940 0.919671420 0.287481050
0.634072940 0.669671420 0.287481050
0.384072940 0.419671420 0.287481050
0.259072940 0.294671420 0.203934130
0.134072940 0.169671420 0.287481050
0.227822940 0.888421420 0.245707590
0.102822940 0.763421420 0.329254510
0.071572940 0.857171420 0.203934130
0.790322940 0.700921420 0.329254510
0.852822940 0.513421420 0.329254510
0.540322940 0.450921420 0.329254510
0.415322940 0.325921420 0.245707590
0.602822940 0.263421420 0.329254510
0.571572940 0.357171420 0.203934130
0.446572940 0.232171420 0.287481050
0.540322940 0.950921420 0.245707590
0.509072940 0.044671420 0.287481050
0.727822940 0.888421420 0.329254510
0.696572940 0.982171420 0.203934130
0.415322940 0.825921420 0.329254510
0.290322940 0.700921420 0.245707590
0.259072940 0.794671420 0.287481050
0.571572940 0.857171420 0.287481050
0.477822940 0.638421420 0.329254510
0.446572940 0.732171420 0.203934130
0.165322940 0.575921420 0.329254510
0.134072940 0.669671420 0.203934130
0.040322940 0.450921420 0.245707590
0.352822940 0.513421420 0.245707590
0.227822940 0.388421420 0.329254510
0.196572940 0.482171420 0.203934130
0.915322940 0.325921420 0.329254510
0.884072940 0.419671420 0.203934130
0.790322940 0.200921420 0.245707590
0.759072940 0.294671420 0.287481050
0.977822940 0.138421420 0.329254510
0.665322940 0.075921420 0.329254510
0.634072940 0.169671420 0.203934130
0.821572940 0.107171420 0.287481050
0.759072940 0.794671420 0.203934130
0.509072940 0.544671420 0.203934130
0.533376260 0.362607530 0.289927150
0.807924410 0.474297240 0.548695360
0.243336290 0.401560500 0.976354280
0.010648180 0.642896540 0.382417990
0.108354490 0.400403260 0.080317670
0.897458150 0.313932920 0.632484690
0.176429330 0.214250300 0.466888920
0.052629200 0.858614950 0.609742890
0.071655630 0.116152180 0.353810980
0.331684950 0.498065230 0.374229010
0.954613210 0.775673760 0.035725070
0.897314340 0.518403410 0.168763790
0.259103820 0.657168700 0.733180960
0.951028710 0.785628400 0.766105900
0.289442560 0.820903630 0.888149430
0.691843680 0.116586530 0.604554200
0.559099180 0.013150820 0.601049580
0.772903730 0.807730790 0.502724760
0.008379720 0.396131740 0.278833320
0.392182080 0.568529990 0.924600730
0.949156390 0.212719650 0.706765180
0.690408330 0.228815310 0.846401920
0.858930050 0.674117410 0.876043720
0.452351530 0.929880630 0.496029840
0.308209350 0.879751470 0.455633410
0.841791950 0.368870520 0.342648030
0.002346230 0.190779560 0.245963400
0.818516500 0.237141350 0.331047980
0.599240430 0.816182870 0.282645250
0.958793270 0.737556150 0.062920220
0.507553640 0.795847140 0.065704870
0.095923420 0.187713360 0.205999670
0.262103810 0.959342460 0.350286600
0.800646340 0.129368850 0.064595770
0.374849620 0.569454050 0.351874930
0.902499150 0.348489760 0.615808670
0.030041290 0.688003070 0.641852810
0.968886870 0.960577330 0.597628450
0.734699860 0.070117620 0.298841350
0.009587070 0.279594930 0.813625720
0.847822540 0.736734550 0.905757650
0.259827470 0.729860690 0.887603480
0.707865770 0.217564020 0.429320970
0.500705370 0.209823400 0.188533390
0.784080080 0.737316650 0.946671600
0.601775920 0.431188040 0.684310710
0.171289470 0.503915550 0.307645250
0.807617400 0.780217120 0.802052490
0.914591200 0.423654000 0.913660700
0.377064640 0.472260830 0.219681210
0.337874910 0.650165300 0.812302510
0.455963090 0.119637240 0.288819080
0.413321680 0.058890070 0.925037190
0.577809100 0.056343120 0.474439650
0.933959210 0.963855190 0.364882360
0.081551680 0.803720360 0.218878530
0.973570610 0.424849850 0.721673500
0.384674830 0.894330950 0.845844270
0.619662550 0.593750940 0.697328290
0.073973790 0.812653470 0.672567770
0.108573390 0.887885400 0.498787870
0.662757520 0.999729970 0.156401930
0.158551370 0.297255670 0.107964730
0.814941040 0.603086280 0.164083340
0.931604680 0.223526010 0.653139390
0.473545370 0.547488960 0.904208980
0.303727050 0.950370150 0.024123570
0.294809270 0.023667650 0.974778280
0.296769370 0.938677470 0.138915910
0.158096900 0.823369540 0.201513230
0.448077140 0.508047550 0.648546960
0.740150420 0.259772380 0.498144370
0.724688560 0.774062460 0.693027320
0.649526930 0.921979450 0.540557270
0.269787820 0.072155470 0.225945270
0.234970290 0.104159450 0.013368720
0.566533550 0.942364950 0.743980710
0.732434910 0.745205190 0.976001310
0.856386240 0.544870410 0.844076780
0.569088180 0.910256800 0.610584000
0.579615690 0.779886780 0.516660690
0.835402460 0.303988010 0.624740910
0.552243880 0.377329480 0.943587130
0.464052580 0.880846350 0.856678310
0.172153680 0.001090780 0.509232790
0.483439670 0.459464070 0.344937860
0.882720230 0.827346940 0.128932820
0.147249730 0.089695720 0.028054790
0.091570010 0.449772650 0.670332120
0.327023410 0.954274890 0.471651730
0.994022310 0.700492210 0.920662980
0.390656900 0.674818590 0.620058090
0.622840320 0.575098140 0.110746360
0.904324430 0.611737690 0.117088140
0.986594240 0.391149080 0.349906040
0.989376290 0.071564280 0.689488760
0.521402390 0.457942800 0.607341470
0.539854590 0.304725560 0.445722580
0.830532040 0.617510480 0.911186340
0.735238180 0.960814030 0.012537190
0.216988280 0.579158930 0.076947110
0.726516350 0.524899550 0.444156680
0.867376070 0.838254240 0.073952830
0.118880610 0.986465340 0.754026190
0.366250050 0.440362230 0.103061620
0.373041500 0.349801010 0.707744200
0.061955570 0.859146400 0.410284750
0.675989490 0.579941980 0.796001760
0.318885450 0.049867210 0.595973620
0.409374590 0.575059410 0.429449980
0.647259480 0.398855350 0.127231840
0.392523370 0.999533990 0.193697660
0.704819220 0.226872920 0.508865530
0.624950390 0.458436800 0.534985850
0.786951290 0.117719880 0.218546290
0.740371280 0.910785750 0.426073660
0.497936400 0.482816330 0.138361890
0.065302140 0.205806800 0.455368600
0.011761480 0.493140530 0.749591510
0.406898270 0.227755000 0.400878340
0.762540240 0.619139580 0.652645300
0.528463110 0.055169130 0.405192600
0.563238560 0.153962470 0.163341710
0.070465930 0.856561310 0.204930770
0.842643620 0.632286670 0.436351200
0.464232390 0.310878700 0.503729430
0.700434590 0.095528250 0.767870480
0.475547260 0.814527310 0.447363910
0.102604800 0.380433810 0.922430450
0.765172010 0.299749630 0.336267240
0.922676750 0.306446560 0.252452170
0.177696290 0.507164780 0.835034580
0.129700930 0.006434060 0.530451460
0.771191310 0.768136550 0.650388910
0.231982160 0.173968260 0.995560310
0.396152980 0.201872200 0.126937560
0.949897500 0.189700860 0.876124510
0.866831440 0.881497080 0.161248800
0.639131950 0.654860180 0.688556610
0.289601560 0.840182420 0.264097220
0.204411320 0.547825820 0.797451990
0.023522370 0.167840050 0.737393850
0.297210210 0.610945650 0.788858490
0.474499840 0.188460560 0.425599620
0.314626940 0.257942320 0.557997830
0.824453090 0.665244770 0.754540780
0.066730530 0.237943030 0.091032170
0.951905040 0.878337550 0.029454820
0.543209740 0.647462240 0.143245410
0.432618410 0.287268980 0.997626840
0.901159560 0.612414530 0.228506410
0.673311520 0.247983240 0.355950250
0.781089970 0.910568690 0.066680770
0.423918870 0.463953090 0.895244750
0.005970720 0.808782410 0.370783270
0.537024820 0.326985350 0.577585560
0.094757200 0.770299530 0.525555900
0.716099780 0.503016900 0.222987290
0.318167930 0.247652290 0.313584110
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.040091730 0.006356505 0.000000000 0.500000000 -0.000000000 0.000000000
0.000000000 0.052002881 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.030555810 0.000000000 0.000000000 1.000000000
Length of vectors
0.040592511 0.052002881 0.030555810
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 2 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 -0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.040092 0.006357 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 2 k-points in BZ NKDIM = 2 number of bands NBANDS= 652
number of dos NEDOS = 301 number of ions NIONS = 223
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 983040
max r-space proj IRMAX = 2018 max aug-charges IRDMAX= 5074
dimension x,y,z NGX = 64 NGY = 96 NGZ = 160
dimension x,y,z NGXF= 128 NGYF= 192 NGZF= 320
support grid NGXF= 128 NGYF= 192 NGZF= 320
ions per type = 28 36 37 24 24 74
NGX,Y,Z is equivalent to a cutoff of 8.53, 8.20, 8.13 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.06, 16.39, 16.26 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. 20.34 31.75 53.37*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 180; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-03 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
ROPT = -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= -0.355E-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 72.61 16.00 26.98 12.01 1.00
Ionic Valenz
ZVAL = 4.00 14.00 6.00 3.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 1.22 0.73 1.18 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00 1.00
NELECT = 1080.0000 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 = 0.38E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 35.20 237.51
Fermi-wavevector in a.u.,A,eV,Ry = 0.845184 1.597167 9.719138 0.714336
Thomas-Fermi vector in A = 1.960332
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 112
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 : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.04009173 0.00635651 0.00000000 0.500
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.50000000 -0.00000000 0.00000000 0.500
position of ions in fractional coordinates (direct lattice)
0.35282294 0.01342142 0.32925451
0.04032294 0.95092142 0.32925451
0.91532294 0.82592142 0.24570759
0.19657294 0.98217142 0.28748105
0.66532294 0.57592142 0.24570759
0.97782294 0.63842142 0.24570759
0.94657294 0.73217142 0.28748105
0.82157294 0.60717142 0.20393413
0.72782294 0.38842142 0.24570759
0.69657294 0.48217142 0.28748105
0.29032294 0.20092142 0.32925451
0.16532294 0.07592142 0.24570759
0.47782294 0.13842142 0.24570759
0.32157294 0.10717142 0.20393413
0.85282294 0.01342142 0.24570759
0.38407294 0.91967142 0.20393413
0.60282294 0.76342142 0.24570759
0.00907294 0.54467142 0.28748105
0.32157294 0.60717142 0.28748105
0.10282294 0.26342142 0.24570759
0.07157294 0.35717142 0.28748105
0.94657294 0.23217142 0.20393413
0.00907294 0.04467142 0.20393413
0.88407294 0.91967142 0.28748105
0.63407294 0.66967142 0.28748105
0.38407294 0.41967142 0.28748105
0.25907294 0.29467142 0.20393413
0.13407294 0.16967142 0.28748105
0.22782294 0.88842142 0.24570759
0.10282294 0.76342142 0.32925451
0.07157294 0.85717142 0.20393413
0.79032294 0.70092142 0.32925451
0.85282294 0.51342142 0.32925451
0.54032294 0.45092142 0.32925451
0.41532294 0.32592142 0.24570759
0.60282294 0.26342142 0.32925451
0.57157294 0.35717142 0.20393413
0.44657294 0.23217142 0.28748105
0.54032294 0.95092142 0.24570759
0.50907294 0.04467142 0.28748105
0.72782294 0.88842142 0.32925451
0.69657294 0.98217142 0.20393413
0.41532294 0.82592142 0.32925451
0.29032294 0.70092142 0.24570759
0.25907294 0.79467142 0.28748105
0.57157294 0.85717142 0.28748105
0.47782294 0.63842142 0.32925451
0.44657294 0.73217142 0.20393413
0.16532294 0.57592142 0.32925451
0.13407294 0.66967142 0.20393413
0.04032294 0.45092142 0.24570759
0.35282294 0.51342142 0.24570759
0.22782294 0.38842142 0.32925451
0.19657294 0.48217142 0.20393413
0.91532294 0.32592142 0.32925451
0.88407294 0.41967142 0.20393413
0.79032294 0.20092142 0.24570759
0.75907294 0.29467142 0.28748105
0.97782294 0.13842142 0.32925451
0.66532294 0.07592142 0.32925451
0.63407294 0.16967142 0.20393413
0.82157294 0.10717142 0.28748105
0.75907294 0.79467142 0.20393413
0.50907294 0.54467142 0.20393413
0.53337626 0.36260753 0.28992715
0.80792441 0.47429724 0.54869536
0.24333629 0.40156050 0.97635428
0.01064818 0.64289654 0.38241799
0.10835449 0.40040326 0.08031767
0.89745815 0.31393292 0.63248469
0.17642933 0.21425030 0.46688892
0.05262920 0.85861495 0.60974289
0.07165563 0.11615218 0.35381098
0.33168495 0.49806523 0.37422901
0.95461321 0.77567376 0.03572507
0.89731434 0.51840341 0.16876379
0.25910382 0.65716870 0.73318096
0.95102871 0.78562840 0.76610590
0.28944256 0.82090363 0.88814943
0.69184368 0.11658653 0.60455420
0.55909918 0.01315082 0.60104958
0.77290373 0.80773079 0.50272476
0.00837972 0.39613174 0.27883332
0.39218208 0.56852999 0.92460073
0.94915639 0.21271965 0.70676518
0.69040833 0.22881531 0.84640192
0.85893005 0.67411741 0.87604372
0.45235153 0.92988063 0.49602984
0.30820935 0.87975147 0.45563341
0.84179195 0.36887052 0.34264803
0.00234623 0.19077956 0.24596340
0.81851650 0.23714135 0.33104798
0.59924043 0.81618287 0.28264525
0.95879327 0.73755615 0.06292022
0.50755364 0.79584714 0.06570487
0.09592342 0.18771336 0.20599967
0.26210381 0.95934246 0.35028660
0.80064634 0.12936885 0.06459577
0.37484962 0.56945405 0.35187493
0.90249915 0.34848976 0.61580867
0.03004129 0.68800307 0.64185281
0.96888687 0.96057733 0.59762845
0.73469986 0.07011762 0.29884135
0.00958707 0.27959493 0.81362572
0.84782254 0.73673455 0.90575765
0.25982747 0.72986069 0.88760348
0.70786577 0.21756402 0.42932097
0.50070537 0.20982340 0.18853339
0.78408008 0.73731665 0.94667160
0.60177592 0.43118804 0.68431071
0.17128947 0.50391555 0.30764525
0.80761740 0.78021712 0.80205249
0.91459120 0.42365400 0.91366070
0.37706464 0.47226083 0.21968121
0.33787491 0.65016530 0.81230251
0.45596309 0.11963724 0.28881908
0.41332168 0.05889007 0.92503719
0.57780910 0.05634312 0.47443965
0.93395921 0.96385519 0.36488236
0.08155168 0.80372036 0.21887853
0.97357061 0.42484985 0.72167350
0.38467483 0.89433095 0.84584427
0.61966255 0.59375094 0.69732829
0.07397379 0.81265347 0.67256777
0.10857339 0.88788540 0.49878787
0.66275752 0.99972997 0.15640193
0.15855137 0.29725567 0.10796473
0.81494104 0.60308628 0.16408334
0.93160468 0.22352601 0.65313939
0.47354537 0.54748896 0.90420898
0.30372705 0.95037015 0.02412357
0.29480927 0.02366765 0.97477828
0.29676937 0.93867747 0.13891591
0.15809690 0.82336954 0.20151323
0.44807714 0.50804755 0.64854696
0.74015042 0.25977238 0.49814437
0.72468856 0.77406246 0.69302732
0.64952693 0.92197945 0.54055727
0.26978782 0.07215547 0.22594527
0.23497029 0.10415945 0.01336872
0.56653355 0.94236495 0.74398071
0.73243491 0.74520519 0.97600131
0.85638624 0.54487041 0.84407678
0.56908818 0.91025680 0.61058400
0.57961569 0.77988678 0.51666069
0.83540246 0.30398801 0.62474091
0.55224388 0.37732948 0.94358713
0.46405258 0.88084635 0.85667831
0.17215368 0.00109078 0.50923279
0.48343967 0.45946407 0.34493786
0.88272023 0.82734694 0.12893282
0.14724973 0.08969572 0.02805479
0.09157001 0.44977265 0.67033212
0.32702341 0.95427489 0.47165173
0.99402231 0.70049221 0.92066298
0.39065690 0.67481859 0.62005809
0.62284032 0.57509814 0.11074636
0.90432443 0.61173769 0.11708814
0.98659424 0.39114908 0.34990604
0.98937629 0.07156428 0.68948876
0.52140239 0.45794280 0.60734147
0.53985459 0.30472556 0.44572258
0.83053204 0.61751048 0.91118634
0.73523818 0.96081403 0.01253719
0.21698828 0.57915893 0.07694711
0.72651635 0.52489955 0.44415668
0.86737607 0.83825424 0.07395283
0.11888061 0.98646534 0.75402619
0.36625005 0.44036223 0.10306162
0.37304150 0.34980101 0.70774420
0.06195557 0.85914640 0.41028475
0.67598949 0.57994198 0.79600176
0.31888545 0.04986721 0.59597362
0.40937459 0.57505941 0.42944998
0.64725948 0.39885535 0.12723184
0.39252337 0.99953399 0.19369766
0.70481922 0.22687292 0.50886553
0.62495039 0.45843680 0.53498585
0.78695129 0.11771988 0.21854629
0.74037128 0.91078575 0.42607366
0.49793640 0.48281633 0.13836189
0.06530214 0.20580680 0.45536860
0.01176148 0.49314053 0.74959151
0.40689827 0.22775500 0.40087834
0.76254024 0.61913958 0.65264530
0.52846311 0.05516913 0.40519260
0.56323856 0.15396247 0.16334171
0.07046593 0.85656131 0.20493077
0.84264362 0.63228667 0.43635120
0.46423239 0.31087870 0.50372943
0.70043459 0.09552825 0.76787048
0.47554726 0.81452731 0.44736391
0.10260480 0.38043381 0.92243045
0.76517201 0.29974963 0.33626724
0.92267675 0.30644656 0.25245217
0.17769629 0.50716478 0.83503458
0.12970093 0.00643406 0.53045146
0.77119131 0.76813655 0.65038891
0.23198216 0.17396826 0.99556031
0.39615298 0.20187220 0.12693756
0.94989750 0.18970086 0.87612451
0.86683144 0.88149708 0.16124880
0.63913195 0.65486018 0.68855661
0.28960156 0.84018242 0.26409722
0.20441132 0.54782582 0.79745199
0.02352237 0.16784005 0.73739385
0.29721021 0.61094565 0.78885849
0.47449984 0.18846056 0.42559962
0.31462694 0.25794232 0.55799783
0.82445309 0.66524477 0.75454078
0.06673053 0.23794303 0.09103217
0.95190504 0.87833755 0.02945482
0.54320974 0.64746224 0.14324541
0.43261841 0.28726898 0.99762684
0.90115956 0.61241453 0.22850641
0.67331152 0.24798324 0.35595025
0.78108997 0.91056869 0.06668077
0.42391887 0.46395309 0.89524475
0.00597072 0.80878241 0.37078327
0.53702482 0.32698535 0.57758556
0.09475720 0.77029953 0.52555590
0.71609978 0.50301690 0.22298729
0.31816793 0.24765229 0.31358411
position of ions in cartesian coordinates (Angst):
4.35927610 0.25808993 10.77551235
-2.39633435 18.28593736 10.77551235
8.89724704 15.88222437 8.04127230
-0.54295470 18.88686561 9.40839232
6.54160983 11.07479839 8.04127230
10.24836913 12.27665488 8.04127230
9.57280809 14.07943963 9.40839232
8.39498948 11.67572664 6.67415227
7.89273192 7.46922890 8.04127230
7.21717088 9.27201365 9.40839232
3.00815401 3.86365942 10.77551235
1.83033541 1.45994643 8.04127230
5.53709471 2.66180292 8.04127230
3.68371506 2.06087468 6.67415227
10.59497610 0.25808993 8.04127230
1.98598600 17.68500911 6.67415227
5.19048774 14.68036787 8.04127230
-1.54746982 10.47387014 9.40839232
2.15928948 11.67572664 9.40839232
0.47921331 5.06551591 8.04127230
-0.19634773 6.86830066 9.40839232
11.09723366 4.46458767 6.67415227
-0.02304425 0.85901818 6.67415227
8.22168600 17.68500911 9.40839232
5.86604878 12.87758313 9.40839232
3.51041157 8.07015715 9.40839232
2.33259297 5.66644416 6.67415227
1.15477436 3.26273117 9.40839232
0.13260635 17.08408086 8.04127230
-1.04521226 14.68036787 10.77551235
-1.72077331 16.48315262 6.67415227
7.71942844 13.47851138 10.77551235
9.07055053 9.87294189 10.77551235
5.36379122 8.67108540 10.77551235
4.18597262 6.26737241 8.04127230
6.71491331 5.06551591 10.77551235
6.03935227 6.86830066 6.67415227
4.86153366 4.46458767 9.40839232
3.83936565 18.28593736 8.04127230
6.21265575 0.85901818 9.40839232
6.36830635 17.08408086 10.77551235
5.69274530 18.88686561 6.67415227
2.66154704 15.88222437 10.77551235
1.48372844 13.47851138 8.04127230
0.80816739 15.28129612 9.40839232
4.51492669 16.48315262 9.40839232
4.01266913 12.27665488 10.77551235
3.33710809 14.07943963 6.67415227
0.30590983 11.07479839 10.77551235
-0.36965122 12.87758313 6.67415227
-0.87190878 8.67108540 8.04127230
2.83485053 9.87294189 8.04127230
1.65703192 7.46922890 10.77551235
0.98147088 9.27201365 6.67415227
10.42167262 6.26737241 10.77551235
9.74611157 8.07015715 6.67415227
9.24385401 3.86365942 8.04127230
8.56829297 5.66644416 9.40839232
11.77279471 2.66180292 10.77551235
8.06603541 1.45994643 10.77551235
7.39047436 3.26273117 6.67415227
9.91941506 2.06087468 9.40839232
7.04386739 15.28129612 6.67415227
4.68823018 10.47387014 6.67415227
5.54641230 6.97283544 9.48844584
8.62988680 9.12059550 17.95715305
1.81044601 7.72188952 31.95314652
-1.82729814 12.36271012 12.51539356
0.13056225 7.69963614 2.62855639
10.23542483 6.03683710 20.69932645
1.54710347 4.11996983 15.27987368
-1.96142937 16.51091127 19.95505556
0.53951532 2.23357203 11.57917194
2.61804894 9.57764691 12.24739281
9.54044935 14.91597674 1.16917437
9.61023123 9.96874409 5.52313256
1.22777783 12.63715953 23.99481328
9.46539540 15.10740152 25.07234779
1.10694097 15.78573375 29.06646640
8.27280429 2.24192445 19.78524530
6.93265462 0.25288637 19.67054960
7.17654063 15.53242394 16.45267322
-1.10323987 7.61749607 9.12537806
3.15769628 10.93266338 30.25940809
11.18875845 4.09053589 23.13030405
7.91273463 4.40005066 27.70019564
8.65677658 12.96307820 28.67028282
2.80638924 17.88132920 16.23356857
1.16157081 16.91736029 14.91151461
9.37369282 7.09327088 11.21384208
-0.55239771 3.66863445 8.04964419
9.48503800 4.56015795 10.83420724
4.98494702 15.69495493 9.25013110
9.70879547 14.18298639 2.05919004
3.90348500 15.30390487 2.15032328
0.62398925 3.60967233 6.74175120
0.34390909 18.44787146 11.46382956
9.59075440 2.48772468 2.11402576
2.93871892 10.95043278 11.51581083
10.19293449 6.70135490 20.15357034
-1.72296201 13.23009533 21.00591691
9.15471841 18.47161765 19.55858628
8.94895765 1.34834107 9.78018086
-0.73287914 5.37652772 26.62752894
8.32734005 14.16718726 29.64273061
1.01517571 14.03500497 29.04859909
8.16475685 4.18369169 14.05038739
5.60477664 4.03484186 6.17013225
7.53060759 14.17838087 30.98172145
6.19036006 8.29161834 22.39543661
0.59985599 9.69014683 10.06830610
7.69335378 15.00334421 26.24877184
10.11457471 8.14674098 29.90137373
3.26267098 9.08143593 7.18950696
2.23151593 12.50248622 26.58422424
5.32174194 2.30058870 9.45218203
4.97515294 1.13243861 30.27369212
7.03430662 1.08346152 15.52698643
8.70912789 18.53464993 11.94150500
-1.43336012 15.45530456 7.16323765
10.84648455 8.16973683 23.61820863
2.07075173 17.19771937 27.68194542
5.91780129 11.41765478 22.82146295
-1.55510274 15.62708562 22.01112541
-1.35296825 17.07377336 16.32383062
5.21748627 19.22451132 5.11856596
1.07106926 5.71613852 3.53336172
8.32473539 11.59717060 5.36995547
10.93691707 4.29833899 21.37529282
4.23656138 10.52805060 29.59204729
0.89036441 18.27533660 0.78949208
3.60452519 0.45512190 31.90156877
0.83924164 18.05048982 4.54630099
-0.53864149 15.83315247 6.59492348
4.03918789 9.76960396 21.22499636
8.43870463 4.99534595 16.30277080
6.67787969 14.88499192 22.68070510
5.28953205 17.72939184 17.69081778
3.14464053 1.38752832 7.39451085
2.61284182 2.00295538 0.43751810
4.19233605 18.12139897 24.34825670
6.86246904 14.33007516 31.94159487
9.01910658 10.47769666 27.62410078
4.32208884 17.50396876 19.98258257
4.85086041 14.99699187 16.90875440
9.49182405 5.84559943 20.44589576
5.73683291 7.25593418 30.88077600
3.10181594 16.93841451 28.03651105
2.14367178 0.02097538 16.66566152
4.62833194 8.83535803 11.28878134
8.48629941 15.90963670 4.21958440
1.56294138 1.72482214 0.91814911
-0.22928364 8.64899489 21.93795929
1.16899766 18.35042359 15.43574617
10.26115336 13.47025780 30.13053735
2.81461703 12.97656169 20.29264111
6.01430214 11.05896696 3.62439612
9.41309454 11.76353466 3.83194356
11.11165608 7.52168100 11.45137497
12.12071863 1.37615992 22.56489865
5.10641833 8.80610446 19.87646429
5.80367966 5.85978230 14.58716288
8.47519975 11.87454370 29.82039535
6.24007048 18.47616932 0.41030462
0.94037827 11.13705475 2.51824807
7.46033541 10.09366293 14.53591567
8.26168152 16.11938084 2.42025427
-1.52497835 18.96943642 24.67701512
3.22505198 8.46803530 3.37289764
3.58585855 6.72656985 23.16234443
-1.84673679 16.52113090 13.42738901
6.66237855 11.15211257 26.05074960
3.82491030 0.95893168 19.50442866
3.35220372 11.05822219 14.05460950
6.85618129 7.66987029 4.16391643
1.84788560 19.22074269 6.33914332
8.09838066 4.36269908 16.65364220
6.39630073 8.81560393 17.50848191
9.45547393 2.26371844 7.15236443
6.45661620 17.51414031 13.94411267
4.73792890 9.28441507 4.52816957
0.18693481 3.95760383 14.90284817
-1.35682995 9.48294638 24.53188135
4.38019999 4.37966122 13.11954543
7.62227993 11.90587081 21.35912273
6.42247236 1.06088604 13.26073822
6.55496472 2.96065271 5.34568414
-1.73271914 16.47142038 6.70676931
8.58119770 12.15868546 14.28046572
4.84180495 5.97810536 16.48555306
8.44414853 1.83697996 25.13009720
3.44736757 15.66311901 14.64087868
0.11973944 7.31562953 30.18838134
8.62887420 5.76409664 11.00501796
10.57276087 5.89287662 8.26200217
0.66985159 9.75262856 27.32817670
1.59793569 0.12372507 17.36008493
7.27590130 14.77103843 21.28527786
2.36273898 3.34535813 32.58170227
4.32510399 3.88194264 4.15428553
11.26818200 3.64789137 28.67292684
8.12304823 16.95092785 5.27718948
5.97429899 12.59276737 22.53439218
1.05014576 16.15645918 8.64310972
0.87905595 10.53452832 26.09821128
-0.21836244 3.22751447 24.13268853
1.84394507 11.74830396 25.81697180
5.34308911 3.62404077 13.92859876
3.13741068 4.96015444 18.26159498
8.25385198 12.79245996 24.69385611
0.10677025 4.57557402 2.97920983
9.19366807 16.89017103 0.96396789
4.80056996 12.45050717 4.68799253
4.51951688 5.52409743 32.64933359
9.37156059 11.77655009 7.47832928
7.64107330 4.76864428 11.64918383
6.96509705 17.50996631 2.18226156
3.87233788 8.92168055 29.29867493
-2.39139394 15.55264628 12.13462408
5.70052168 6.28783147 18.90264262
-1.16677366 14.81263189 17.19986794
7.39714314 9.67286605 7.29770504
3.21294455 4.76228021 10.26266717
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 142619
k-point 2 : 0.5000-0.0000 0.0000 plane waves: 142622
maximum and minimum number of plane-waves per node : 142622 142619
maximum number of plane-waves: 142622
maximum index in each direction:
IXMAX= 20 IYMAX= 31 IZMAX= 53
IXMIN= -20 IYMIN= -31 IZMIN= -53
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 84 to avoid them
WARNING: aliasing errors must be expected set NGY to 126 to avoid them
WARNING: aliasing errors must be expected set NGZ to 216 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 2095749. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 30612. kBytes
fftplans : 136567. kBytes
grid : 387219. kBytes
one-center: 3468. kBytes
wavefun : 1507883. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 41 NGY = 63 NGZ =107
(NGX =128 NGY =192 NGZ =320)
gives a total of 276381 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1080.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1924
Maximum index for augmentation-charges 2375 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.089
Maximum number of real-space cells 4x 3x 2
Maximum number of reciprocal cells 2x 3x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2792
total energy-change (2. order) : 0.1632040E+05 (-0.3801550E+05)
number of electron 1080.0000000 magnetization
augmentation part 1080.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -318995.43875988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3173.26065613
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = -0.05195773
eigenvalues EBANDS = -5715.68835152
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 16320.39691202 eV
energy without entropy = 16320.44886976 energy(sigma->0) = 16320.41423127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2992
total energy-change (2. order) :-0.9311246E+04 (-0.9006769E+04)
number of electron 1080.0000000 magnetization
augmentation part 1080.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -318995.43875988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3173.26065613
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = -0.01601787
eigenvalues EBANDS = -15026.97033989
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7009.15086351 eV
energy without entropy = 7009.16688139 energy(sigma->0) = 7009.15620280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3592
total energy-change (2. order) :-0.2113024E+04 (-0.2022122E+04)
number of electron 1080.0000000 magnetization
augmentation part 1080.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -318995.43875988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3173.26065613
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = -0.00167401
eigenvalues EBANDS = -17140.00818857
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4896.12735870 eV
energy without entropy = 4896.12903271 energy(sigma->0) = 4896.12791670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3560
total energy-change (2. order) :-0.3041282E+03 (-0.2786438E+03)
number of electron 1080.0000000 magnetization
augmentation part 1080.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -318995.43875988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3173.26065613
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = -0.02777657
eigenvalues EBANDS = -17444.11026426
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4591.99918045 eV
energy without entropy = 4592.02695702 energy(sigma->0) = 4592.00843931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) :-0.2043718E+02 (-0.1967322E+02)
number of electron 1080.0002428 magnetization
augmentation part 324.0842499 magnetization
Broyden mixing:
rms(total) = 0.58577E+02 rms(broyden)= 0.58575E+02
rms(prec ) = 0.58665E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -318995.43875988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3173.26065613
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = -0.01453040
eigenvalues EBANDS = -17464.56069178
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4571.56199910 eV
energy without entropy = 4571.57652950 energy(sigma->0) = 4571.56684257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4032
total energy-change (2. order) :-0.1667081E+03 (-0.1481922E+03)
number of electron 1080.0002222 magnetization
augmentation part 305.2349808 magnetization
Broyden mixing:
rms(total) = 0.16115E+02 rms(broyden)= 0.16107E+02
rms(prec ) = 0.17138E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8690
0.8690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -320787.66205332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3246.31343201
PAW double counting = 181339.91562731 -195938.48313322
entropy T*S EENTRO = -0.00665232
eigenvalues EBANDS = -15793.55718783
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4404.85390142 eV
energy without entropy = 4404.86055374 energy(sigma->0) = 4404.85611886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3968
total energy-change (2. order) :-0.1590546E+03 (-0.2540616E+03)
number of electron 1080.0002478 magnetization
augmentation part 318.2874429 magnetization
Broyden mixing:
rms(total) = 0.11600E+02 rms(broyden)= 0.11589E+02
rms(prec ) = 0.13543E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7280
0.9417 0.5144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -318633.58681247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3192.01729616
PAW double counting = 203178.46682742 -217831.48022675
entropy T*S EENTRO = -0.07827661
eigenvalues EBANDS = -17997.87338246
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4245.79929407 eV
energy without entropy = 4245.87757068 energy(sigma->0) = 4245.82538627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3716
total energy-change (2. order) : 0.8883986E+02 (-0.1405706E+03)
number of electron 1080.0002474 magnetization
augmentation part 325.8182349 magnetization
Broyden mixing:
rms(total) = 0.99384E+01 rms(broyden)= 0.99342E+01
rms(prec ) = 0.14504E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5705
0.8884 0.4115 0.4115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -321778.95189356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3205.77054567
PAW double counting = 224406.16863095 -239117.47574232
entropy T*S EENTRO = -0.02653328
eigenvalues EBANDS = -14719.17971961
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4334.63915664 eV
energy without entropy = 4334.66568992 energy(sigma->0) = 4334.64800106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3308
total energy-change (2. order) : 0.3567652E+03 (-0.5870451E+02)
number of electron 1080.0002412 magnetization
augmentation part 319.9248942 magnetization
Broyden mixing:
rms(total) = 0.74986E+01 rms(broyden)= 0.74953E+01
rms(prec ) = 0.81665E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5391
0.9226 0.5106 0.5106 0.2126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319326.91407396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3214.14491445
PAW double counting = 227171.27641811 -241852.78370212
entropy T*S EENTRO = -0.05582629
eigenvalues EBANDS = -16852.59729233
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4691.40430664 eV
energy without entropy = 4691.46013293 energy(sigma->0) = 4691.42291540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3616
total energy-change (2. order) : 0.4758625E+02 (-0.3317132E+02)
number of electron 1080.0002433 magnetization
augmentation part 320.0895515 magnetization
Broyden mixing:
rms(total) = 0.57747E+01 rms(broyden)= 0.57715E+01
rms(prec ) = 0.67704E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5524
0.9323 0.6624 0.6624 0.3052 0.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -320008.56458579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3220.78980566
PAW double counting = 235105.42757354 -249800.54154445
entropy T*S EENTRO = -0.09408438
eigenvalues EBANDS = -16116.36047754
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4738.99055583 eV
energy without entropy = 4739.08464021 energy(sigma->0) = 4739.02191729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3440
total energy-change (2. order) : 0.3945746E+01 (-0.1243580E+02)
number of electron 1080.0002265 magnetization
augmentation part 310.6607987 magnetization
Broyden mixing:
rms(total) = 0.81480E+01 rms(broyden)= 0.81398E+01
rms(prec ) = 0.97056E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5355
1.1555 0.7740 0.4710 0.4710 0.1976 0.1438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319841.98720431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3229.52001668
PAW double counting = 243563.92656204 -258262.39259503
entropy T*S EENTRO = -0.16573049
eigenvalues EBANDS = -16284.29861612
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4742.93630155 eV
energy without entropy = 4743.10203205 energy(sigma->0) = 4742.99154505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3632
total energy-change (2. order) :-0.2864883E+02 (-0.1345130E+02)
number of electron 1080.0002393 magnetization
augmentation part 310.4292316 magnetization
Broyden mixing:
rms(total) = 0.82544E+01 rms(broyden)= 0.82455E+01
rms(prec ) = 0.91247E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5747
1.7258 0.8733 0.4251 0.4251 0.2663 0.2022 0.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -320011.96239987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3233.38194507
PAW double counting = 259822.51110700 -274537.41984822
entropy T*S EENTRO = -0.01430798
eigenvalues EBANDS = -16130.54289787
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4714.28746692 eV
energy without entropy = 4714.30177490 energy(sigma->0) = 4714.29223625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3788
total energy-change (2. order) : 0.5109110E+02 (-0.5647798E+01)
number of electron 1080.0002286 magnetization
augmentation part 309.8586744 magnetization
Broyden mixing:
rms(total) = 0.74633E+01 rms(broyden)= 0.74567E+01
rms(prec ) = 0.83062E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5518
1.8989 0.8984 0.4309 0.4309 0.3053 0.1974 0.1262 0.1262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -320017.93067281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3231.55302972
PAW double counting = 277583.44384217 -292316.81299358
entropy T*S EENTRO = 0.00639527
eigenvalues EBANDS = -16053.21490042
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4765.37856915 eV
energy without entropy = 4765.37217388 energy(sigma->0) = 4765.37643739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) : 0.7500778E+00 (-0.3331162E+01)
number of electron 1080.0002394 magnetization
augmentation part 311.1717225 magnetization
Broyden mixing:
rms(total) = 0.71071E+01 rms(broyden)= 0.70967E+01
rms(prec ) = 0.78481E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5874
2.2980 0.9420 0.5194 0.5194 0.3704 0.2211 0.2211 0.0974 0.0974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319879.39516498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3228.73085563
PAW double counting = 283026.13157805 -297765.63311386
entropy T*S EENTRO = 0.06265199
eigenvalues EBANDS = -16182.10202868
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4766.12864692 eV
energy without entropy = 4766.06599494 energy(sigma->0) = 4766.10776293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3544
total energy-change (2. order) : 0.2708044E+00 (-0.5491521E+01)
number of electron 1080.0002419 magnetization
augmentation part 317.8832860 magnetization
Broyden mixing:
rms(total) = 0.44315E+01 rms(broyden)= 0.44234E+01
rms(prec ) = 0.47917E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5621
2.3781 0.9310 0.5174 0.5174 0.4368 0.2310 0.2310 0.1846 0.0971 0.0971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319776.33050275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3221.80896331
PAW double counting = 294260.71277930 -309012.59142869
entropy T*S EENTRO = 0.00079368
eigenvalues EBANDS = -16265.53502233
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4766.39945130 eV
energy without entropy = 4766.39865762 energy(sigma->0) = 4766.39918674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) : 0.1384881E+02 (-0.2317522E+01)
number of electron 1080.0002407 magnetization
augmentation part 318.0943979 magnetization
Broyden mixing:
rms(total) = 0.40034E+01 rms(broyden)= 0.39987E+01
rms(prec ) = 0.43822E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5514
2.4198 0.7768 0.7768 0.4644 0.4644 0.2974 0.2974 0.1857 0.1857 0.0983
0.0983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319853.24988411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3223.34605664
PAW double counting = 296862.46543977 -311617.66977356
entropy T*S EENTRO = -0.13455013
eigenvalues EBANDS = -16172.84289959
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4780.24825780 eV
energy without entropy = 4780.38280793 energy(sigma->0) = 4780.29310784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3520
total energy-change (2. order) : 0.1161448E+02 (-0.1506037E+01)
number of electron 1080.0002377 magnetization
augmentation part 315.4446059 magnetization
Broyden mixing:
rms(total) = 0.46347E+01 rms(broyden)= 0.46304E+01
rms(prec ) = 0.51002E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5214
2.4434 0.8159 0.8159 0.4579 0.4579 0.3043 0.3043 0.1862 0.1862 0.1045
0.0900 0.0900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319840.27984251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3225.94577458
PAW double counting = 298821.99394940 -313576.93149065
entropy T*S EENTRO = 0.08835998
eigenvalues EBANDS = -16177.28788547
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4791.86273412 eV
energy without entropy = 4791.77437414 energy(sigma->0) = 4791.83328079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) : 0.1586778E+01 (-0.7604303E+00)
number of electron 1080.0002442 magnetization
augmentation part 315.4047617 magnetization
Broyden mixing:
rms(total) = 0.41345E+01 rms(broyden)= 0.41300E+01
rms(prec ) = 0.44844E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4920
2.4633 0.8229 0.8229 0.4536 0.4536 0.3131 0.3131 0.1958 0.1958 0.1137
0.0929 0.0929 0.0617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319871.77837248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3226.43420647
PAW double counting = 299606.01495181 -314361.12897138
entropy T*S EENTRO = 0.14699575
eigenvalues EBANDS = -16144.57316695
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4793.44951200 eV
energy without entropy = 4793.30251625 energy(sigma->0) = 4793.40051342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3496
total energy-change (2. order) : 0.4007630E+01 (-0.4386739E+00)
number of electron 1080.0002420 magnetization
augmentation part 315.7046195 magnetization
Broyden mixing:
rms(total) = 0.34206E+01 rms(broyden)= 0.34137E+01
rms(prec ) = 0.37191E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4723
2.4779 0.8441 0.8441 0.4553 0.4553 0.3368 0.3368 0.2068 0.2068 0.1201
0.0955 0.0955 0.0683 0.0683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319883.54202635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3226.85186334
PAW double counting = 300191.32609813 -314946.22350182
entropy T*S EENTRO = -0.02442109
eigenvalues EBANDS = -16129.26473887
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4797.45714212 eV
energy without entropy = 4797.48156321 energy(sigma->0) = 4797.46528248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3808
total energy-change (2. order) : 0.2483228E+01 (-0.4413120E+00)
number of electron 1080.0002362 magnetization
augmentation part 314.0405333 magnetization
Broyden mixing:
rms(total) = 0.33053E+01 rms(broyden)= 0.33001E+01
rms(prec ) = 0.36009E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4493
2.4897 0.8545 0.8545 0.4477 0.4477 0.3527 0.3527 0.2085 0.2085 0.1151
0.0981 0.0981 0.0784 0.0784 0.0545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319886.72668610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3227.40096181
PAW double counting = 300744.53146701 -315499.08045639
entropy T*S EENTRO = -0.29680701
eigenvalues EBANDS = -16124.22197757
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4799.94037052 eV
energy without entropy = 4800.23717753 energy(sigma->0) = 4800.03930619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3576
total energy-change (2. order) :-0.6037822E+00 (-0.5793992E+00)
number of electron 1080.0002411 magnetization
augmentation part 315.1113413 magnetization
Broyden mixing:
rms(total) = 0.27994E+01 rms(broyden)= 0.27943E+01
rms(prec ) = 0.30736E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4316
2.4941 0.8621 0.8621 0.4439 0.4439 0.3849 0.3849 0.2069 0.2069 0.1113
0.1113 0.0999 0.0999 0.0937 0.0501 0.0501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319887.44416485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3226.87147361
PAW double counting = 301093.70565462 -315848.26243273
entropy T*S EENTRO = -0.14727004
eigenvalues EBANDS = -16123.72054113
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4799.33658828 eV
energy without entropy = 4799.48385831 energy(sigma->0) = 4799.38567829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3616
total energy-change (2. order) : 0.2198560E+00 (-0.4562499E+00)
number of electron 1080.0002391 magnetization
augmentation part 314.9108597 magnetization
Broyden mixing:
rms(total) = 0.27134E+01 rms(broyden)= 0.27098E+01
rms(prec ) = 0.29907E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4171
2.4979 0.8719 0.8719 0.4453 0.4453 0.4114 0.4114 0.2052 0.2052 0.1503
0.1503 0.0955 0.0955 0.0846 0.0556 0.0556 0.0375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319880.95372263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3226.72267927
PAW double counting = 301269.12800026 -316023.49520792
entropy T*S EENTRO = -0.24571984
eigenvalues EBANDS = -16129.93345368
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4799.55644423 eV
energy without entropy = 4799.80216407 energy(sigma->0) = 4799.63835085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3320
total energy-change (2. order) : 0.8469418E+00 (-0.4835511E+00)
number of electron 1080.0002426 magnetization
augmentation part 314.9244279 magnetization
Broyden mixing:
rms(total) = 0.23068E+01 rms(broyden)= 0.23038E+01
rms(prec ) = 0.24927E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4023
2.4974 0.8733 0.8733 0.4470 0.4470 0.4357 0.4357 0.2061 0.2061 0.1698
0.1698 0.0969 0.0969 0.0628 0.0628 0.0710 0.0523 0.0375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319886.51582965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3226.69291632
PAW double counting = 301432.70260999 -316186.68739228
entropy T*S EENTRO = -0.30471204
eigenvalues EBANDS = -16123.81807513
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4800.40338600 eV
energy without entropy = 4800.70809804 energy(sigma->0) = 4800.50495668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3352
total energy-change (2. order) : 0.4014864E+00 (-0.2251199E+00)
number of electron 1080.0002437 magnetization
augmentation part 315.1818915 magnetization
Broyden mixing:
rms(total) = 0.29283E+01 rms(broyden)= 0.29261E+01
rms(prec ) = 0.32116E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3929
2.4899 0.8925 0.8925 0.4546 0.4546 0.4629 0.4629 0.2166 0.2166 0.1820
0.1820 0.0992 0.0914 0.0914 0.0745 0.0745 0.0468 0.0468 0.0324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319878.40573313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3226.58477428
PAW double counting = 301485.60134334 -316239.40138972
entropy T*S EENTRO = -0.00794475
eigenvalues EBANDS = -16131.90004639
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4800.80487243 eV
energy without entropy = 4800.81281717 energy(sigma->0) = 4800.80752068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3104
total energy-change (2. order) : 0.9396844E+00 (-0.1072055E+00)
number of electron 1080.0002406 magnetization
augmentation part 314.5733779 magnetization
Broyden mixing:
rms(total) = 0.23275E+01 rms(broyden)= 0.23237E+01
rms(prec ) = 0.25181E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3907
2.4698 0.9193 0.9193 0.4741 0.4741 0.5024 0.5024 0.2739 0.2739 0.1735
0.1735 0.1103 0.0886 0.0855 0.0855 0.0803 0.0803 0.0519 0.0461 0.0298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319876.52425561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3226.55524489
PAW double counting = 301474.07725601 -316227.41506058
entropy T*S EENTRO = -0.38339524
eigenvalues EBANDS = -16132.89910148
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4801.74455679 eV
energy without entropy = 4802.12795203 energy(sigma->0) = 4801.87235520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) :-0.1456818E+01 (-0.3347854E+00)
number of electron 1080.0002423 magnetization
augmentation part 314.4504224 magnetization
Broyden mixing:
rms(total) = 0.32647E+01 rms(broyden)= 0.32595E+01
rms(prec ) = 0.35430E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3935
2.4404 0.9511 0.9511 0.6308 0.6308 0.4887 0.4887 0.2982 0.2982 0.1736
0.1516 0.1516 0.0982 0.0982 0.0849 0.0775 0.0775 0.0519 0.0519 0.0378
0.0300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319883.80522146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3226.12119404
PAW double counting = 301301.17819819 -316054.06907156
entropy T*S EENTRO = -0.28942770
eigenvalues EBANDS = -16127.18180139
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4800.28773891 eV
energy without entropy = 4800.57716662 energy(sigma->0) = 4800.38421482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3608
total energy-change (2. order) : 0.6493342E+00 (-0.3948734E+00)
number of electron 1080.0002376 magnetization
augmentation part 315.0378745 magnetization
Broyden mixing:
rms(total) = 0.33650E+01 rms(broyden)= 0.33614E+01
rms(prec ) = 0.36996E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3908
2.4412 0.9145 0.9145 0.7724 0.7724 0.4818 0.4818 0.3050 0.3050 0.1818
0.1724 0.1724 0.1188 0.0937 0.0937 0.0763 0.0763 0.0534 0.0534 0.0521
0.0355 0.0296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319894.98486774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3225.75426828
PAW double counting = 301120.10070463 -315872.24004864
entropy T*S EENTRO = -0.02038397
eigenvalues EBANDS = -16116.00646826
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4800.93707309 eV
energy without entropy = 4800.95745706 energy(sigma->0) = 4800.94386774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3544
total energy-change (2. order) :-0.3562370E+00 (-0.4614499E+00)
number of electron 1080.0002369 magnetization
augmentation part 314.7378113 magnetization
Broyden mixing:
rms(total) = 0.30581E+01 rms(broyden)= 0.30512E+01
rms(prec ) = 0.33702E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3965
2.4519 1.1251 1.1251 0.9194 0.4736 0.4736 0.4859 0.4859 0.2323 0.2323
0.1730 0.1730 0.1401 0.0967 0.0967 0.0788 0.0788 0.0620 0.0620 0.0452
0.0452 0.0346 0.0293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319879.77954381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3225.71457030
PAW double counting = 301149.51579966 -315901.42920701
entropy T*S EENTRO = -0.23140898
eigenvalues EBANDS = -16131.54324287
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4800.58083607 eV
energy without entropy = 4800.81224505 energy(sigma->0) = 4800.65797240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3920
total energy-change (2. order) :-0.6930069E+00 (-0.5057396E+00)
number of electron 1080.0002368 magnetization
augmentation part 313.8845931 magnetization
Broyden mixing:
rms(total) = 0.40713E+01 rms(broyden)= 0.40654E+01
rms(prec ) = 0.44283E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3852
2.4598 1.1015 1.1015 0.7575 0.7575 0.4718 0.4718 0.4574 0.2380 0.2380
0.1734 0.1601 0.1601 0.0976 0.0976 0.0890 0.0761 0.0761 0.0550 0.0550
0.0419 0.0419 0.0355 0.0294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319882.67200359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3225.66897951
PAW double counting = 301356.38946214 -316107.90824466
entropy T*S EENTRO = -0.20970652
eigenvalues EBANDS = -16129.71452651
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4799.88782915 eV
energy without entropy = 4800.09753567 energy(sigma->0) = 4799.95773132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.2602262E+01 (-0.2127806E+00)
number of electron 1080.0002371 magnetization
augmentation part 314.5896728 magnetization
Broyden mixing:
rms(total) = 0.20036E+01 rms(broyden)= 0.19984E+01
rms(prec ) = 0.21825E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3854
2.4484 1.4869 0.9660 0.7504 0.7504 0.4698 0.4698 0.4244 0.2439 0.2439
0.2413 0.1649 0.1536 0.1536 0.0975 0.0975 0.0765 0.0765 0.0585 0.0585
0.0567 0.0404 0.0404 0.0363 0.0294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319890.43332561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3225.70219473
PAW double counting = 301462.37246602 -316213.79963514
entropy T*S EENTRO = -0.57562319
eigenvalues EBANDS = -16119.10985444
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4802.49009115 eV
energy without entropy = 4803.06571434 energy(sigma->0) = 4802.68196555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3680
total energy-change (2. order) : 0.3140470E+00 (-0.1737798E+00)
number of electron 1080.0002364 magnetization
augmentation part 314.3626088 magnetization
Broyden mixing:
rms(total) = 0.19790E+01 rms(broyden)= 0.19764E+01
rms(prec ) = 0.21835E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3776
2.4462 1.5514 0.8799 0.7840 0.7840 0.4678 0.4678 0.4093 0.2709 0.2709
0.2332 0.1695 0.1649 0.1649 0.0974 0.0954 0.0954 0.0771 0.0771 0.0588
0.0588 0.0442 0.0442 0.0376 0.0376 0.0294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319892.53604511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3225.70715056
PAW double counting = 301492.59872417 -316243.71491417
entropy T*S EENTRO = -0.63309202
eigenvalues EBANDS = -16116.95155403
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4802.80413819 eV
energy without entropy = 4803.43723020 energy(sigma->0) = 4803.01516886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.1272807E+00 (-0.1225084E+00)
number of electron 1080.0002393 magnetization
augmentation part 314.9228871 magnetization
Broyden mixing:
rms(total) = 0.15122E+01 rms(broyden)= 0.15103E+01
rms(prec ) = 0.16749E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3793
2.4362 1.7470 0.8994 0.8994 0.5658 0.4618 0.4618 0.4014 0.4014 0.2771
0.2771 0.2081 0.1629 0.1586 0.1586 0.0970 0.0970 0.0767 0.0767 0.0673
0.0583 0.0583 0.0445 0.0445 0.0379 0.0379 0.0294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319893.62866452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3225.56101891
PAW double counting = 301481.99460715 -316233.18265834
entropy T*S EENTRO = -0.47997353
eigenvalues EBANDS = -16115.66677958
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4802.93141888 eV
energy without entropy = 4803.41139241 energy(sigma->0) = 4803.09141005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3256
total energy-change (2. order) : 0.1995693E+00 (-0.8445653E-01)
number of electron 1080.0002356 magnetization
augmentation part 313.9738100 magnetization
Broyden mixing:
rms(total) = 0.13856E+01 rms(broyden)= 0.13818E+01
rms(prec ) = 0.15045E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3801
2.3857 1.9489 0.9010 0.9010 0.4608 0.4608 0.4924 0.4924 0.4222 0.4222
0.2193 0.2193 0.1719 0.1719 0.1506 0.0981 0.0981 0.0985 0.0767 0.0767
0.0668 0.0574 0.0574 0.0437 0.0437 0.0374 0.0374 0.0294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319900.81246596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3225.50175498
PAW double counting = 301440.08514237 -316190.99394469
entropy T*S EENTRO = -0.95777833
eigenvalues EBANDS = -16108.02558894
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4803.13098821 eV
energy without entropy = 4804.08876654 energy(sigma->0) = 4803.45024766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3464
total energy-change (2. order) : 0.1522538E+00 (-0.6681710E-01)
number of electron 1080.0002390 magnetization
augmentation part 314.4152312 magnetization
Broyden mixing:
rms(total) = 0.89361E+00 rms(broyden)= 0.88924E+00
rms(prec ) = 0.97909E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3833
2.2823 2.1670 0.8720 0.8720 0.6006 0.6006 0.4648 0.4648 0.4409 0.4409
0.2264 0.2264 0.1824 0.1824 0.1494 0.1494 0.0976 0.0976 0.0767 0.0767
0.0721 0.0664 0.0573 0.0573 0.0438 0.0438 0.0374 0.0374 0.0294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319895.30403204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3225.40001911
PAW double counting = 301351.22145793 -316101.74949152
entropy T*S EENTRO = -0.87266559
eigenvalues EBANDS = -16113.74591468
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4803.28324198 eV
energy without entropy = 4804.15590758 energy(sigma->0) = 4803.57413052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3224
total energy-change (2. order) :-0.1838755E+00 (-0.5446048E-01)
number of electron 1080.0002347 magnetization
augmentation part 314.2416346 magnetization
Broyden mixing:
rms(total) = 0.13075E+01 rms(broyden)= 0.13061E+01
rms(prec ) = 0.14331E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3770
2.3635 2.0291 0.8654 0.8654 0.6576 0.6576 0.4661 0.4661 0.5035 0.4298
0.2297 0.2297 0.1866 0.1866 0.1565 0.1565 0.0976 0.0976 0.0767 0.0767
0.0848 0.0665 0.0573 0.0573 0.0550 0.0437 0.0437 0.0374 0.0374 0.0294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319892.37825420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3225.26483878
PAW double counting = 301320.85072073 -316071.19791901
entropy T*S EENTRO = -0.96813342
eigenvalues EBANDS = -16116.80575519
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4803.09936649 eV
energy without entropy = 4804.06749990 energy(sigma->0) = 4803.42207762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3080
total energy-change (2. order) :-0.6771415E-02 (-0.1026476E+00)
number of electron 1080.0002403 magnetization
augmentation part 314.7684100 magnetization
Broyden mixing:
rms(total) = 0.11767E+01 rms(broyden)= 0.11723E+01
rms(prec ) = 0.12980E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3783
2.3486 2.1514 0.8919 0.8919 0.7855 0.5839 0.5839 0.4676 0.4676 0.3233
0.3233 0.2081 0.2081 0.1778 0.1778 0.1664 0.1332 0.0971 0.0971 0.0767
0.0767 0.0736 0.0650 0.0573 0.0573 0.0436 0.0436 0.0294 0.0374 0.0374
0.0431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319894.89107406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3225.24445718
PAW double counting = 301332.38386593 -316082.84617770
entropy T*S EENTRO = -0.57439361
eigenvalues EBANDS = -16114.55795147
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4803.09259507 eV
energy without entropy = 4803.66698868 energy(sigma->0) = 4803.28405961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3304
total energy-change (2. order) : 0.1771112E+00 (-0.7375832E-01)
number of electron 1080.0002372 magnetization
augmentation part 313.8805248 magnetization
Broyden mixing:
rms(total) = 0.96491E+00 rms(broyden)= 0.96286E+00
rms(prec ) = 0.10487E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3747
2.3927 2.1233 0.9220 0.9220 0.8094 0.5501 0.5501 0.4663 0.4663 0.3585
0.3585 0.2305 0.2305 0.1962 0.1654 0.1654 0.1592 0.0965 0.0965 0.0936
0.0767 0.0767 0.0758 0.0629 0.0573 0.0573 0.0437 0.0437 0.0294 0.0374
0.0374 0.0401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319896.54754957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3225.38226693
PAW double counting = 301351.53961371 -316101.75344598
entropy T*S EENTRO = -1.03445029
eigenvalues EBANDS = -16112.65059731
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4803.26970628 eV
energy without entropy = 4804.30415656 energy(sigma->0) = 4803.61452304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2824
total energy-change (2. order) :-0.2344218E-01 (-0.1749887E-01)
number of electron 1080.0002358 magnetization
augmentation part 313.7887938 magnetization
Broyden mixing:
rms(total) = 0.96587E+00 rms(broyden)= 0.96534E+00
rms(prec ) = 0.10513E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3662
2.4270 2.0510 0.9376 0.9376 0.8020 0.5206 0.5206 0.4660 0.4660 0.3978
0.3978 0.2463 0.2463 0.1983 0.1642 0.1642 0.1574 0.1007 0.0964 0.0964
0.0767 0.0767 0.0752 0.0641 0.0573 0.0573 0.0294 0.0491 0.0436 0.0436
0.0374 0.0374 0.0434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319896.38675695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3225.38809107
PAW double counting = 301369.01006598 -316119.10909974
entropy T*S EENTRO = -1.09510424
eigenvalues EBANDS = -16112.89480081
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4803.24626410 eV
energy without entropy = 4804.34136834 energy(sigma->0) = 4803.61129884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2800
total energy-change (2. order) : 0.6397481E-01 (-0.1166213E-01)
number of electron 1080.0002368 magnetization
augmentation part 314.0155488 magnetization
Broyden mixing:
rms(total) = 0.60754E+00 rms(broyden)= 0.60705E+00
rms(prec ) = 0.66941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3728
2.3126 2.3126 0.9725 0.9725 0.7180 0.7180 0.4634 0.4634 0.4727 0.4727
0.4293 0.2615 0.2615 0.2008 0.1672 0.1672 0.1529 0.1529 0.1184 0.0968
0.0968 0.0767 0.0767 0.0735 0.0643 0.0573 0.0573 0.0546 0.0294 0.0437
0.0437 0.0374 0.0374 0.0406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319895.18570670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3225.36681369
PAW double counting = 301379.83468404 -316129.90894861
entropy T*S EENTRO = -0.98117552
eigenvalues EBANDS = -16114.14929677
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4803.31023891 eV
energy without entropy = 4804.29141443 energy(sigma->0) = 4803.63729742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) :-0.4566131E-01 (-0.1493791E-01)
number of electron 1080.0002365 magnetization
augmentation part 313.8310704 magnetization
Broyden mixing:
rms(total) = 0.72445E+00 rms(broyden)= 0.72398E+00
rms(prec ) = 0.78939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3705
2.3390 2.3390 1.0092 1.0092 0.7706 0.5766 0.4995 0.4995 0.4646 0.4646
0.4314 0.3068 0.2671 0.1956 0.1802 0.1802 0.1697 0.1697 0.1308 0.0972
0.0972 0.0767 0.0767 0.0815 0.0771 0.0630 0.0573 0.0573 0.0294 0.0437
0.0437 0.0464 0.0374 0.0374 0.0410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319896.98543572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3225.33143488
PAW double counting = 301344.80901380 -316094.74617385
entropy T*S EENTRO = -1.08362082
eigenvalues EBANDS = -16112.39450948
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4803.26457760 eV
energy without entropy = 4804.34819842 energy(sigma->0) = 4803.62578454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) : 0.3438066E-01 (-0.6011704E-02)
number of electron 1080.0002367 magnetization
augmentation part 313.8752690 magnetization
Broyden mixing:
rms(total) = 0.54690E+00 rms(broyden)= 0.54654E+00
rms(prec ) = 0.59476E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3678
2.3186 2.2611 1.0219 1.0219 0.7213 0.7213 0.5222 0.5222 0.4673 0.4673
0.3910 0.3910 0.2588 0.2249 0.1868 0.1868 0.1711 0.1711 0.1477 0.1019
0.0966 0.0966 0.0767 0.0767 0.0791 0.0791 0.0630 0.0573 0.0573 0.0294
0.0494 0.0437 0.0437 0.0374 0.0374 0.0408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319897.54802290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3225.32945386
PAW double counting = 301308.76399565 -316058.66345581
entropy T*S EENTRO = -1.07287363
eigenvalues EBANDS = -16111.84400769
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4803.29895826 eV
energy without entropy = 4804.37183189 energy(sigma->0) = 4803.65658280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) : 0.1240007E-01 (-0.9586817E-02)
number of electron 1080.0002387 magnetization
augmentation part 314.3135825 magnetization
Broyden mixing:
rms(total) = 0.27056E+00 rms(broyden)= 0.26944E+00
rms(prec ) = 0.29738E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3674
2.3889 2.2034 1.0198 1.0198 0.6527 0.6527 0.5950 0.5950 0.5144 0.4693
0.4693 0.3542 0.3542 0.2072 0.2072 0.1746 0.1746 0.1755 0.1755 0.1292
0.1064 0.0966 0.0966 0.0767 0.0767 0.0757 0.0757 0.0628 0.0573 0.0573
0.0294 0.0487 0.0437 0.0437 0.0374 0.0374 0.0408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319896.44331587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3225.24302031
PAW double counting = 301302.35720295 -316052.31938582
entropy T*S EENTRO = -0.88778194
eigenvalues EBANDS = -16112.97225008
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4803.31135833 eV
energy without entropy = 4804.19914027 energy(sigma->0) = 4803.60728564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2928
total energy-change (2. order) :-0.2513483E-01 (-0.6730292E-02)
number of electron 1080.0002375 magnetization
augmentation part 313.9951309 magnetization
Broyden mixing:
rms(total) = 0.33344E+00 rms(broyden)= 0.33308E+00
rms(prec ) = 0.36280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3760
2.3896 2.1754 1.0612 1.0612 0.8281 0.8281 0.7923 0.4677 0.4677 0.4779
0.4779 0.3981 0.3981 0.2354 0.2354 0.1894 0.1717 0.1717 0.1558 0.1558
0.1145 0.0970 0.0970 0.0767 0.0767 0.0792 0.0792 0.0710 0.0629 0.0573
0.0573 0.0294 0.0489 0.0437 0.0437 0.0374 0.0374 0.0408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319896.95806846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3225.27467293
PAW double counting = 301308.08102502 -316058.00652648
entropy T*S EENTRO = -1.00745944
eigenvalues EBANDS = -16112.43128885
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4803.28622350 eV
energy without entropy = 4804.29368294 energy(sigma->0) = 4803.62204331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 3176
total energy-change (2. order) :-0.4280943E-02 (-0.4502555E-02)
number of electron 1080.0002372 magnetization
augmentation part 313.9813543 magnetization
Broyden mixing:
rms(total) = 0.37466E+00 rms(broyden)= 0.37440E+00
rms(prec ) = 0.40698E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3837
2.3136 2.3136 1.2401 1.2401 0.8505 0.8505 0.7987 0.4964 0.4964 0.4666
0.4666 0.3996 0.3996 0.2686 0.2335 0.1948 0.1727 0.1727 0.1649 0.1649
0.1281 0.0767 0.0767 0.0971 0.0971 0.0917 0.0839 0.0760 0.0730 0.0628
0.0573 0.0573 0.0294 0.0488 0.0437 0.0437 0.0374 0.0374 0.0408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319896.11661418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3225.26668032
PAW double counting = 301290.95862569 -316040.85257990
entropy T*S EENTRO = -1.01775881
eigenvalues EBANDS = -16113.29027934
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4803.28194255 eV
energy without entropy = 4804.29970137 energy(sigma->0) = 4803.62119549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 2960
total energy-change (2. order) : 0.3742522E-02 (-0.4241304E-02)
number of electron 1080.0002370 magnetization
augmentation part 314.0426952 magnetization
Broyden mixing:
rms(total) = 0.46023E+00 rms(broyden)= 0.46003E+00
rms(prec ) = 0.50009E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3861
2.3360 2.2628 1.3186 1.3186 0.9154 0.9154 0.7780 0.5167 0.5167 0.4668
0.4668 0.4157 0.3463 0.3463 0.2196 0.2196 0.1864 0.1739 0.1739 0.1543
0.1543 0.1095 0.1016 0.0965 0.0965 0.0767 0.0767 0.0770 0.0770 0.0701
0.0628 0.0573 0.0573 0.0294 0.0489 0.0437 0.0437 0.0374 0.0374 0.0408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319895.60528852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3225.22461704
PAW double counting = 301264.91235659 -316014.75736523
entropy T*S EENTRO = -0.97885802
eigenvalues EBANDS = -16113.84364557
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4803.28568508 eV
energy without entropy = 4804.26454310 energy(sigma->0) = 4803.61197108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 3040
total energy-change (2. order) : 0.3758854E-02 (-0.4268783E-02)
number of electron 1080.0002377 magnetization
augmentation part 314.0871034 magnetization
Broyden mixing:
rms(total) = 0.29977E+00 rms(broyden)= 0.29948E+00
rms(prec ) = 0.32748E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3925
2.3720 2.3720 1.3757 1.3757 0.9027 0.8323 0.8323 0.5548 0.5548 0.4666
0.4666 0.5030 0.3653 0.3653 0.2672 0.2154 0.2154 0.1742 0.1742 0.1800
0.1492 0.1492 0.1118 0.0970 0.0970 0.0767 0.0767 0.0870 0.0774 0.0774
0.0702 0.0573 0.0573 0.0628 0.0294 0.0488 0.0437 0.0437 0.0374 0.0374
0.0408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319895.80120348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3225.20222389
PAW double counting = 301264.65400353 -316014.48675998
entropy T*S EENTRO = -0.97061144
eigenvalues EBANDS = -16113.64207738
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4803.28944393 eV
energy without entropy = 4804.26005537 energy(sigma->0) = 4803.61298108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 2960
total energy-change (2. order) :-0.4720981E-02 (-0.2163197E-02)
number of electron 1080.0002378 magnetization
augmentation part 314.1431933 magnetization
Broyden mixing:
rms(total) = 0.22372E+00 rms(broyden)= 0.22355E+00
rms(prec ) = 0.24466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3901
2.3893 2.3893 1.3185 1.3185 0.9239 0.8710 0.8710 0.5879 0.5879 0.4667
0.4667 0.4144 0.4144 0.3504 0.3504 0.2256 0.2256 0.1728 0.1728 0.1736
0.1736 0.1443 0.1443 0.1085 0.0767 0.0767 0.0970 0.0970 0.0903 0.0769
0.0769 0.0709 0.0573 0.0573 0.0628 0.0294 0.0488 0.0437 0.0437 0.0374
0.0374 0.0408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319896.06741985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3225.16760390
PAW double counting = 301251.60682544 -316001.41340419
entropy T*S EENTRO = -0.95346351
eigenvalues EBANDS = -16113.38928763
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4803.28472295 eV
energy without entropy = 4804.23818645 energy(sigma->0) = 4803.60254412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2664
total energy-change (2. order) :-0.1975357E-02 (-0.9551448E-03)
number of electron 1080.0002380 magnetization
augmentation part 314.1785879 magnetization
Broyden mixing:
rms(total) = 0.15071E+00 rms(broyden)= 0.15056E+00
rms(prec ) = 0.16474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3878
2.4463 1.9916 1.9916 0.9884 0.9884 0.8310 0.8310 0.6089 0.6089 0.4669
0.4669 0.4470 0.4470 0.3654 0.3654 0.2343 0.2343 0.1854 0.1854 0.1731
0.1731 0.1503 0.1503 0.1151 0.1103 0.0970 0.0970 0.0767 0.0767 0.0895
0.0770 0.0770 0.0706 0.0628 0.0573 0.0573 0.0294 0.0488 0.0437 0.0437
0.0374 0.0374 0.0408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319895.76485089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3225.15315508
PAW double counting = 301242.36308075 -315992.15092079
entropy T*S EENTRO = -0.93249702
eigenvalues EBANDS = -16113.71908833
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4803.28274759 eV
energy without entropy = 4804.21524461 energy(sigma->0) = 4803.59357993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 2856
total energy-change (2. order) :-0.3863198E-02 (-0.5684176E-03)
number of electron 1080.0002383 magnetization
augmentation part 314.2205838 magnetization
Broyden mixing:
rms(total) = 0.12805E+00 rms(broyden)= 0.12794E+00
rms(prec ) = 0.14005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3945
2.5754 2.0884 2.0884 0.9435 0.9435 0.8515 0.8515 0.6807 0.6807 0.4669
0.4669 0.4518 0.4518 0.3511 0.3511 0.3393 0.2265 0.2265 0.1915 0.1737
0.1737 0.1590 0.1590 0.1379 0.1109 0.0767 0.0767 0.0971 0.0971 0.0929
0.0914 0.0769 0.0769 0.0707 0.0573 0.0573 0.0628 0.0294 0.0437 0.0437
0.0488 0.0374 0.0374 0.0408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319895.33636801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3225.13530987
PAW double counting = 301247.27828144 -315997.07209803
entropy T*S EENTRO = -0.91083836
eigenvalues EBANDS = -16114.14927130
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4803.27888439 eV
energy without entropy = 4804.18972276 energy(sigma->0) = 4803.58249718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2672
total energy-change (2. order) :-0.2598923E-02 (-0.2833818E-03)
number of electron 1080.0002381 magnetization
augmentation part 314.1929732 magnetization
Broyden mixing:
rms(total) = 0.12798E+00 rms(broyden)= 0.12792E+00
rms(prec ) = 0.13947E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3392
2.5669 1.7365 1.5417 0.8496 0.8496 0.7314 0.7314 0.4422 0.4422 0.3503
0.3503 0.3224 0.2162 0.2162 0.1811 0.1811 0.1566 0.1483 0.1483 0.1225
0.0786 0.0786 0.1071 0.0962 0.0962 0.0295 0.0326 0.0366 0.0413 0.0413
0.0569 0.0569 0.0448 0.0480 0.0800 0.0800 0.0797 0.0634 0.0682 0.0682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319895.21948684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3225.13522554
PAW double counting = 301256.67546665 -316006.47179444
entropy T*S EENTRO = -0.91823924
eigenvalues EBANDS = -16114.25875499
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4803.27628547 eV
energy without entropy = 4804.19452471 energy(sigma->0) = 4803.58236522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) : 0.1757499E-04 (-0.4843570E-03)
number of electron 1080.0002381 magnetization
augmentation part 314.2144390 magnetization
Broyden mixing:
rms(total) = 0.10563E+00 rms(broyden)= 0.10553E+00
rms(prec ) = 0.11713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3494
2.5679 1.9119 1.5062 0.9811 0.9811 0.7293 0.7293 0.4806 0.4806 0.3760
0.3760 0.3096 0.2506 0.2506 0.1948 0.1948 0.1673 0.1560 0.1560 0.1409
0.0794 0.0794 0.1095 0.1016 0.0963 0.0963 0.0296 0.0316 0.0365 0.0420
0.0420 0.0562 0.0562 0.0448 0.0482 0.0780 0.0780 0.0789 0.0632 0.0689
0.0689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319895.98473605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3225.12616088
PAW double counting = 301257.06108535 -316006.85783811
entropy T*S EENTRO = -0.92040595
eigenvalues EBANDS = -16113.48183186
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4803.27630305 eV
energy without entropy = 4804.19670900 energy(sigma->0) = 4803.58310503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) :-0.2058403E-02 (-0.3411138E-03)
number of electron 1080.0002382 magnetization
augmentation part 314.2127526 magnetization
Broyden mixing:
rms(total) = 0.97401E-01 rms(broyden)= 0.97345E-01
rms(prec ) = 0.10694E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3584
2.5554 1.9847 1.4876 1.1262 1.1262 0.7610 0.7610 0.5106 0.5106 0.3905
0.3905 0.3682 0.2763 0.2522 0.1950 0.1950 0.1705 0.1705 0.1510 0.1510
0.1317 0.0793 0.0793 0.1123 0.0971 0.0971 0.0982 0.0295 0.0325 0.0365
0.0418 0.0418 0.0564 0.0564 0.0447 0.0481 0.0786 0.0786 0.0788 0.0678
0.0678 0.0636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319895.06561748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3225.11905837
PAW double counting = 301249.39327203 -315999.16910423
entropy T*S EENTRO = -0.91370618
eigenvalues EBANDS = -16114.42352666
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4803.27424464 eV
energy without entropy = 4804.18795083 energy(sigma->0) = 4803.57881337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2560
total energy-change (2. order) :-0.2260799E-02 (-0.2866686E-03)
number of electron 1080.0002382 magnetization
augmentation part 314.2241816 magnetization
Broyden mixing:
rms(total) = 0.85346E-01 rms(broyden)= 0.85288E-01
rms(prec ) = 0.93803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3663
2.5625 2.2559 1.2737 1.1604 1.1604 0.8996 0.6806 0.6806 0.5139 0.5139
0.3794 0.3794 0.2824 0.2824 0.2033 0.2033 0.1969 0.1762 0.1553 0.1553
0.1420 0.0803 0.0803 0.1115 0.1115 0.0956 0.0956 0.0994 0.0295 0.0321
0.0365 0.0420 0.0420 0.0564 0.0564 0.0445 0.0482 0.0767 0.0767 0.0788
0.0677 0.0677 0.0636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319895.02932480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3225.10821022
PAW double counting = 301249.61625646 -315999.38635013
entropy T*S EENTRO = -0.91780176
eigenvalues EBANDS = -16114.45287493
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4803.27198384 eV
energy without entropy = 4804.18978560 energy(sigma->0) = 4803.57791776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2552
total energy-change (2. order) :-0.1769150E-02 (-0.2037361E-03)
number of electron 1080.0002381 magnetization
augmentation part 314.1964096 magnetization
Broyden mixing:
rms(total) = 0.75692E-01 rms(broyden)= 0.75641E-01
rms(prec ) = 0.83005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3777
2.7590 2.2966 1.4153 1.4153 1.0222 1.0222 0.6987 0.6987 0.4998 0.4998
0.3849 0.3849 0.3027 0.3027 0.2139 0.2139 0.1893 0.1858 0.1858 0.1518
0.1518 0.1369 0.0806 0.0806 0.1083 0.1083 0.0949 0.0949 0.0983 0.0295
0.0322 0.0365 0.0419 0.0419 0.0567 0.0567 0.0445 0.0482 0.0777 0.0777
0.0789 0.0677 0.0677 0.0634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319894.68722608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3225.10211318
PAW double counting = 301251.42925728 -316001.20100145
entropy T*S EENTRO = -0.92149217
eigenvalues EBANDS = -16114.78530485
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4803.27021469 eV
energy without entropy = 4804.19170686 energy(sigma->0) = 4803.57737875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) :-0.8427793E-03 (-0.1142789E-03)
number of electron 1080.0002381 magnetization
augmentation part 314.1916558 magnetization
Broyden mixing:
rms(total) = 0.46583E-01 rms(broyden)= 0.46529E-01
rms(prec ) = 0.51197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3172
2.5140 1.3440 1.0225 1.0225 0.9803 0.9803 0.4863 0.4863 0.4048 0.4048
0.2988 0.2409 0.2043 0.2005 0.2005 0.1669 0.1669 0.1414 0.1304 0.1065
0.1065 0.0987 0.0963 0.0201 0.0638 0.0638 0.0791 0.0791 0.0304 0.0352
0.0352 0.0500 0.0500 0.0691 0.0683 0.0394 0.0455 0.0455 0.0524 0.0558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319895.17686445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3225.09382365
PAW double counting = 301257.06291607 -316006.84787632
entropy T*S EENTRO = -0.93070934
eigenvalues EBANDS = -16114.26578648
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4803.26937192 eV
energy without entropy = 4804.20008125 energy(sigma->0) = 4803.57960836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.7390852E-03 (-0.2505546E-03)
number of electron 1080.0002380 magnetization
augmentation part 314.1727363 magnetization
Broyden mixing:
rms(total) = 0.53230E-01 rms(broyden)= 0.53147E-01
rms(prec ) = 0.60621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3261
2.8488 1.5676 1.0219 1.0219 0.9423 0.9423 0.4845 0.4845 0.4110 0.4110
0.2968 0.2968 0.2051 0.2051 0.2040 0.1769 0.1769 0.1415 0.1324 0.1140
0.1082 0.1028 0.0956 0.0956 0.0201 0.0616 0.0616 0.0806 0.0806 0.0303
0.0343 0.0343 0.0518 0.0518 0.0696 0.0670 0.0398 0.0454 0.0454 0.0533
0.0533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319895.18866147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3225.09630188
PAW double counting = 301259.61946940 -316009.40873472
entropy T*S EENTRO = -0.93704800
eigenvalues EBANDS = -16114.24656304
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4803.26863283 eV
energy without entropy = 4804.20568083 energy(sigma->0) = 4803.58098216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.6673961E-03 (-0.1502135E-03)
number of electron 1080.0002381 magnetization
augmentation part 314.1696907 magnetization
Broyden mixing:
rms(total) = 0.42671E-01 rms(broyden)= 0.42641E-01
rms(prec ) = 0.46839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3375
3.0132 1.7092 1.0219 1.0219 0.9912 0.9912 0.5110 0.5110 0.4459 0.4459
0.3387 0.3387 0.2419 0.2053 0.2053 0.1768 0.1734 0.1734 0.1440 0.1311
0.1165 0.1067 0.0195 0.1004 0.0958 0.0908 0.0622 0.0622 0.0792 0.0792
0.0302 0.0346 0.0346 0.0701 0.0675 0.0512 0.0512 0.0420 0.0420 0.0434
0.0504 0.0541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319894.47127232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3225.09271160
PAW double counting = 301258.91658262 -316008.69396460
entropy T*S EENTRO = -0.93593319
eigenvalues EBANDS = -16114.97402745
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4803.26796543 eV
energy without entropy = 4804.20389863 energy(sigma->0) = 4803.57994317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.7481138E-03 (-0.3890146E-04)
number of electron 1080.0002381 magnetization
augmentation part 314.1816900 magnetization
Broyden mixing:
rms(total) = 0.31743E-01 rms(broyden)= 0.31728E-01
rms(prec ) = 0.34725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3474
3.2386 1.8081 1.0551 1.0551 1.0183 1.0183 0.5193 0.5193 0.4835 0.4835
0.3524 0.3524 0.2585 0.2142 0.1968 0.1968 0.1727 0.1727 0.1617 0.1447
0.1306 0.1164 0.1074 0.0200 0.1005 0.0955 0.0900 0.0621 0.0621 0.0797
0.0797 0.0302 0.0347 0.0347 0.0703 0.0676 0.0514 0.0514 0.0412 0.0434
0.0434 0.0512 0.0543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319894.75019341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3225.08920937
PAW double counting = 301257.21810314 -316007.00463951
entropy T*S EENTRO = -0.93200061
eigenvalues EBANDS = -16114.68713045
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4803.26721732 eV
energy without entropy = 4804.19921793 energy(sigma->0) = 4803.57788419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.5611003E-03 (-0.2752740E-04)
number of electron 1080.0002381 magnetization
augmentation part 314.1859502 magnetization
Broyden mixing:
rms(total) = 0.24872E-01 rms(broyden)= 0.24858E-01
rms(prec ) = 0.27062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3555
3.4236 1.8751 1.0642 1.0642 1.0166 1.0166 0.6437 0.5204 0.5204 0.4326
0.3927 0.3927 0.3199 0.2450 0.1958 0.1958 0.1845 0.1845 0.1654 0.1434
0.1302 0.1302 0.1164 0.1061 0.0196 0.1008 0.0955 0.0911 0.0620 0.0620
0.0796 0.0796 0.0303 0.0346 0.0346 0.0703 0.0674 0.0516 0.0516 0.0397
0.0439 0.0439 0.0510 0.0545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319894.90161563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3225.08552186
PAW double counting = 301256.32858069 -316006.12141893
entropy T*S EENTRO = -0.92933927
eigenvalues EBANDS = -16114.52894129
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4803.26665622 eV
energy without entropy = 4804.19599549 energy(sigma->0) = 4803.57643598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.4806772E-03 (-0.2599314E-04)
number of electron 1080.0002380 magnetization
augmentation part 314.1784997 magnetization
Broyden mixing:
rms(total) = 0.15076E-01 rms(broyden)= 0.15042E-01
rms(prec ) = 0.16729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3331
3.3801 1.8775 1.0253 1.0253 0.9250 0.6888 0.5263 0.3948 0.3948 0.2781
0.2781 0.2149 0.2065 0.1819 0.1819 0.1390 0.1318 0.1223 0.1162 0.0156
0.1045 0.1019 0.0988 0.0661 0.0661 0.0901 0.0214 0.0304 0.0304 0.0810
0.0792 0.0705 0.0355 0.0414 0.0414 0.0603 0.0548 0.0491 0.0491 0.0470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319894.58062313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3225.08300335
PAW double counting = 301256.98103169 -316006.77359717
entropy T*S EENTRO = -0.93365284
eigenvalues EBANDS = -16114.84385514
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4803.26617554 eV
energy without entropy = 4804.19982838 energy(sigma->0) = 4803.57739316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.3613968E-03 (-0.2386978E-04)
number of electron 1080.0002380 magnetization
augmentation part 314.1724631 magnetization
Broyden mixing:
rms(total) = 0.18855E-01 rms(broyden)= 0.18821E-01
rms(prec ) = 0.21067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3404
3.6543 1.8835 1.0430 1.0106 1.0106 0.6433 0.6433 0.3953 0.3953 0.2773
0.2773 0.2271 0.2271 0.1888 0.1888 0.1602 0.1379 0.1313 0.1221 0.1139
0.0156 0.1012 0.1012 0.0990 0.0231 0.0661 0.0661 0.0307 0.0307 0.0889
0.0353 0.0406 0.0406 0.0490 0.0490 0.0470 0.0553 0.0587 0.0709 0.0803
0.0777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319894.76554265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3225.08312737
PAW double counting = 301257.22288134 -316007.01533988
entropy T*S EENTRO = -0.93689103
eigenvalues EBANDS = -16114.65628979
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4803.26581415 eV
energy without entropy = 4804.20270517 energy(sigma->0) = 4803.57811116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.2399701E-03 (-0.2421444E-04)
number of electron 1080.0002380 magnetization
augmentation part 314.1770766 magnetization
Broyden mixing:
rms(total) = 0.15622E-01 rms(broyden)= 0.15579E-01
rms(prec ) = 0.17264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3414
3.6979 1.8967 1.0604 1.0028 1.0028 0.7304 0.6033 0.4186 0.4186 0.3063
0.3063 0.2449 0.2449 0.1878 0.1878 0.1780 0.1595 0.1334 0.1236 0.1150
0.1080 0.1080 0.0127 0.1003 0.0988 0.0211 0.0640 0.0640 0.0309 0.0309
0.0352 0.0404 0.0404 0.0481 0.0481 0.0441 0.0546 0.0592 0.0825 0.0813
0.0765 0.0713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319894.49214505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3225.08009264
PAW double counting = 301256.85733880 -316006.64776358
entropy T*S EENTRO = -0.93443401
eigenvalues EBANDS = -16114.93138340
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4803.26557418 eV
energy without entropy = 4804.20000819 energy(sigma->0) = 4803.57705218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.9392441E-04 (-0.8632318E-05)
number of electron 1080.0002380 magnetization
augmentation part 314.1770766 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 233497.73644699
-Hartree energ DENC = -319894.47759595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3225.08025734
PAW double counting = 301256.70816164 -316006.49782015
entropy T*S EENTRO = -0.93509192
eigenvalues EBANDS = -16114.94629950
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4803.26548025 eV
energy without entropy = 4804.20057217 energy(sigma->0) = 4803.57717756
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.9911 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.5141 2 -91.7496 3 -91.8553 4 -92.5349 5 -92.1844
6 -92.5859 7 -91.7924 8 -92.1482 9 -92.0256 10 -92.1412
11 -91.6247 12 -91.5199 13 -93.3857 14 -92.6291 15 -92.2257
16 -92.0231 17 -92.4661 18 -92.0271 19 -92.3151 20 -92.3614
21 -92.7856 22 -92.5724 23 -91.9236 24 -91.9724 25 -91.7944
26 -92.2796 27 -92.2545 28 -92.1270 29 -82.9042 30 -81.7610
31 -95.5282 32 -81.4796 33 -81.7632 34 -83.1309 35 -82.0437
36 -82.1301 37 -81.8477 38 -82.3121 39 -81.9815 40 -83.0062
41 -81.7855 42 -81.2249 43 -81.7054 44 -81.6489 45 -82.5449
46 -88.0270 47 -81.9221 48 -81.3733 49 -82.6272 50 -81.5593
51 -82.3968 52 -87.0733 53 -81.1660 54 -81.4975 55 -82.4152
56 -81.5520 57 -82.2383 58 -82.3952 59 -82.0477 60 -84.7603
61 -82.2817 62 -86.9354 63 -81.3497 64 -81.6638 65 -78.5071
66 -76.9299 67 -76.8857 68 -76.7404 69 -76.8748 70 -94.0028
71 -76.6338 72 -76.3806 73 -78.3197 74 -78.2688 75 -81.6242
76 -77.5705 77 -76.4740 78 -76.5433 79 -76.9582 80 -76.9152
81 -77.7559 82 -76.9761 83 -81.8754 84 -79.0671 85 -78.2620
86 -76.5535 87 -78.0496 88 -77.1333 89 -77.1918 90 -79.3756
91 -80.0176 92 -78.8244 93 -91.2378 94 -81.1737 95 -76.6530
96 -78.6164 97 -78.1838 98 -76.6285 99 -79.2885 100 -86.2952
101 -76.7164 102 -83.3480 103 -92.6059 104 -84.3237 105 -84.2461
106 -82.9496 107 -83.8350 108 -83.5280 109 -84.2688 110 -83.6800
111 -84.1090 112 -83.0425 113 -84.5459 114 -89.8045 115 -83.7373
116 -85.2592 117 -83.3031 118 -83.7123 119 -83.5626 120 -92.9661
121 -83.5616 122 -83.9819 123 -83.3709 124 -83.7216 125 -83.4573
126 -57.3444 127 -58.9930 128 -57.1899 129 -59.8916 130 -58.7913
131 -59.5756 132 -58.1801 133 -59.2954 134 -59.2623 135 -59.0894
136 -57.8143 137 -59.3752 138 -59.4454 139 -57.2333 140 -58.2834
141 -59.6541 142 -58.1242 143 -59.5448 144 -59.4136 145 -59.7558
146 -64.2485 147 -59.6548 148 -58.3002 149 -57.2546 150 -56.3981
151 -38.7276 152 -39.5713 153 -37.5445 154 -38.8827 155 -37.5601
156 -38.4141 157 -38.4951 158 -38.9861 159 -39.5698 160 -38.4003
161 -38.2739 162 -38.3593 163 -40.6714 164 -38.3310 165 -38.4821
166 -38.4122 167 -38.7397 168 -38.1647 169 -38.4550 170 -37.7964
171 -38.1618 172 -38.1618 173 -38.4114 174 -38.7080 175 -38.4200
176 -39.2085 177 -46.7195 178 -39.2845 179 -39.5814 180 -38.3815
181 -38.6225 182 -38.6088 183 -37.8067 184 -38.6788 185 -37.2156
186 -37.6488 187 -41.0390 188-118.7548 189 -38.8432 190 -39.0988
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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
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 757.60519 757.60519 757.60519
Ewald 260050.02798257042.42911************ 2912.67263 -3167.69742 -273.82586
Hartree285092.79603283786.53416************ 2136.44445 -1017.45628 1561.26778
E(xc) -5151.05005 -5154.12381 -5155.20624 0.96026 -1.95306 4.45474
Local ************************524485.29823 -4628.30487 2518.13406 -3044.52263
n-local 2206.48512 2096.86102 2069.92569 -42.16124 -3.96338 -63.92489
augment 4483.78106 4438.14062 4530.09664 47.97559 0.36209 41.84243
Kinetic 10654.90725 10631.06051 10702.72050 4.27324 38.84775 -9.35524
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1249.5215119 1175.7372370 4819.0596129 431.8600664 -1633.7262364 -1784.0636653
in kB 255.0705491 240.0086271 983.7367104 88.1575733 -333.5000192 -364.1890871
external PRESSURE = 492.9386289 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.554E+02 0.504E+03 0.132E+03 0.263E-10 -.103E-09 -.111E-09 -.558E+02 -.504E+03 -.134E+03 0.107E+00 -.910E-01 0.222E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.35928 0.25809 10.77551 -0.414149 0.557912 0.440881
-2.39633 18.28594 10.77551 10.044565 -1.989727 -8.781355
8.89725 15.88222 8.04127 -1.907542 -1.137810 1.674942
-0.54295 18.88687 9.40839 -0.636604 0.185961 1.743986
6.54161 11.07480 8.04127 0.671164 -0.570002 0.036017
10.24837 12.27665 8.04127 10.479997 5.896315 7.274451
9.57281 14.07944 9.40839 -0.166205 -0.249529 -0.436896
8.39499 11.67573 6.67415 -5.372513 0.535953 28.503841
7.89273 7.46923 8.04127 -0.336708 1.232590 -0.183974
7.21717 9.27201 9.40839 -0.518137 0.166390 0.100262
3.00815 3.86366 10.77551 -4.000027 -18.604411 11.023716
1.83034 1.45995 8.04127 -13.885545 0.113522 6.150049
5.53709 2.66180 8.04127 7.646278 9.665838 -39.729934
3.68372 2.06087 6.67415 38.037178 46.801311 -50.893828
10.59498 0.25809 8.04127 0.788555 -0.294871 -0.693698
1.98599 17.68501 6.67415 -0.905200 0.809373 -2.999561
5.19049 14.68037 8.04127 1.558240 -4.706171 -2.885195
-1.54747 10.47387 9.40839 -1.264943 1.360440 -0.408194
2.15929 11.67573 9.40839 -0.289045 0.386885 0.631326
0.47921 5.06552 8.04127 1.749045 0.837799 -0.459696
-0.19635 6.86830 9.40839 33.300725 -29.482916 11.631484
11.09723 4.46459 6.67415 0.464217 0.518606 -0.873759
-0.02304 0.85902 6.67415 -0.071076 -0.358541 -0.189501
8.22169 17.68501 9.40839 0.444599 0.518904 0.323095
5.86605 12.87758 9.40839 0.565144 -0.468276 -0.252711
3.51041 8.07016 9.40839 -0.370487 0.098549 0.627375
2.33259 5.66644 6.67415 -0.709908 -0.050648 -0.841654
1.15477 3.26273 9.40839 1.806488 0.093035 0.755210
0.13261 17.08408 8.04127 0.606602 4.981569 -1.947628
-1.04521 14.68037 10.77551 -2.136277 -0.656762 2.434685
-1.72077 16.48315 6.67415 48800.844346 48073.041225-133428.190938
7.71943 13.47851 10.77551 0.141512 0.230512 0.959780
9.07055 9.87294 10.77551 0.292029 0.568872 1.260285
5.36379 8.67109 10.77551 43.669176 -9.545170 -31.555327
4.18597 6.26737 8.04127 -0.663651 0.185432 -0.883604
6.71491 5.06552 10.77551 -5.005809 1.524257 -4.118187
6.03935 6.86830 6.67415 1.030271 0.396714 -2.353730
4.86153 4.46459 9.40839 0.297946 1.408770 0.143800
3.83937 18.28594 8.04127 -0.420426 -0.373538 -0.875636
6.21266 0.85902 9.40839 12.646140 -20.227271 -0.863988
6.36831 17.08408 10.77551 2.393871 1.240049 3.195297
5.69275 18.88687 6.67415 2.488029 -0.768410 4.047737
2.66155 15.88222 10.77551 -1.046459 -0.028505 2.239904
1.48373 13.47851 8.04127 0.049543 -0.615523 -0.070161
0.80817 15.28130 9.40839 -1.921189 -10.459978 9.823195
4.51493 16.48315 9.40839 -169.593696 284.436073 59.477104
4.01267 12.27665 10.77551 0.089184 0.864524 0.566617
3.33711 14.07944 6.67415 0.749103 0.078151 -1.463498
0.30591 11.07480 10.77551 -7.579443 30.607323 16.901948
-0.36965 12.87758 6.67415 -0.363642 -0.349716 -1.500732
-0.87191 8.67109 8.04127 0.478389 10.361042 -9.927694
2.83485 9.87294 8.04127 -26.385141 49.645591 53.314605
1.65703 7.46923 10.77551 0.389540 -0.070358 1.172074
0.98147 9.27201 6.67415 -1.307171 -0.015273 -2.736816
10.42167 6.26737 10.77551 19.570902 -13.465419 -4.757040
9.74611 8.07016 6.67415 -0.663262 1.943122 -2.876264
9.24385 3.86366 8.04127 0.604982 -0.660676 -1.615485
8.56829 5.66644 9.40839 -2.309512 -0.435743 -3.939745
11.77279 2.66180 10.77551 -5.004274 3.188232 -2.993442
8.06604 1.45995 10.77551 -43.860853 5.387709 51.475333
7.39047 3.26273 6.67415 5.534104 -2.550924 1.401911
9.91942 2.06087 9.40839 58.206241 42.191603 -21.920314
7.04387 15.28130 6.67415 0.513459 -0.081290 -1.272427
4.68823 10.47387 6.67415 4.619373 3.940343 -3.814323
5.54641 6.97284 9.48845 -0.160559 0.382276 1.974095
8.62989 9.12060 17.95715 -2.113448 -0.366154 -0.384541
1.81045 7.72189 31.95315 -0.590734 -0.205582 -0.804292
-1.82730 12.36271 12.51539 0.242039 0.128883 -1.511735
0.13056 7.69964 2.62856 1.322478 -2.713274 1.265087
10.23542 6.03684 20.69933 146.130468 -68.711563 134.082280
1.54710 4.11997 15.27987 -5.090127 -0.646791 -1.426653
-1.96143 16.51091 19.95506 -0.792518 1.032347 2.495933
0.53952 2.23357 11.57917 6.036433 -2.936131 4.914282
2.61805 9.57765 12.24739 0.915337 1.641434 -0.356105
9.54045 14.91598 1.16917 -0.946723 3.909996 -5.929404
9.61023 9.96874 5.52313 -0.713115 -0.656990 2.127669
1.22778 12.63716 23.99481 0.707686 -0.037634 1.769173
9.46540 15.10740 25.07235 -3.083847 -0.505036 1.253423
1.10694 15.78573 29.06647 -0.006415 -0.324897 -1.283732
8.27280 2.24192 19.78525 -0.517922 -1.110114 -0.151678
6.93265 0.25289 19.67055 1.648851 -3.856468 0.457443
7.17654 15.53242 16.45267 -3.442921 -0.146533 0.656628
-1.10324 7.61750 9.12538 -33.093522 19.446842 -2.650159
3.15770 10.93266 30.25941 7.203189 -2.281390 -4.402567
11.18876 4.09054 23.13030 -0.204430 0.255831 -5.466323
7.91273 4.40005 27.70020 0.319214 0.070273 -0.051387
8.65678 12.96308 28.67028 -0.018172 -6.303562 -1.963214
2.80639 17.88133 16.23357 -0.082827 0.851758 -0.878510
1.16157 16.91736 14.91151 -0.181534 4.218419 2.253863
9.37369 7.09327 11.21384 -18.793827 12.701330 7.076306
-0.55240 3.66863 8.04964 -4.894022 -0.689081 2.626550
9.48504 4.56016 10.83421 1.106395 0.295140 0.853093
4.98495 15.69495 9.25013 167.530965 -281.594446 -58.446009
9.70880 14.18299 2.05919 1.061086 -3.501888 5.300682
3.90348 15.30390 2.15032 0.010120 0.007921 0.047901
0.62399 3.60967 6.74175 3.030253 0.592485 -3.311683
0.34391 18.44787 11.46383 -0.502896 -0.750599 0.469338
9.59075 2.48772 2.11403 0.029921 -0.056255 0.053352
2.93872 10.95043 11.51581 -1.059203 -2.091795 0.437515
10.19293 6.70135 20.15357 6.456557 121.812015 -92.417929
-1.72296 13.23010 21.00592 0.109339 2.015794 1.074437
9.15472 18.47162 19.55859 1.340632 -1.921495 0.546537
8.94896 1.34834 9.78018 -14.901261 -49.367746 -26.586417
-0.73288 5.37653 26.62753 -0.528357 -0.900335 0.688572
8.32734 14.16719 29.64273 16.329617 2.457845 -23.516239
1.01518 14.03500 29.04860 0.253791 1.513684 -0.697020
8.16476 4.18369 14.05039 -0.503291 0.768719 1.457143
5.60478 4.03484 6.17013 -7.953371 4.360967 -4.642684
7.53061 14.17838 30.98172 15.670601 -6.538909 -18.359467
6.19036 8.29162 22.39544 -1.045793 0.429145 -0.547064
0.59986 9.69015 10.06831 7.747981 -29.611031 -14.162733
7.69335 15.00334 26.24877 3.178861 -0.336471 -2.035157
10.11457 8.14674 29.90137 0.834440 0.065594 -0.247635
3.26267 9.08144 7.18951 23.876237 -53.235064 -51.879107
2.23152 12.50249 26.58422 4.088558 10.701354 9.709383
5.32174 2.30059 9.45218 -19.075689 7.591130 42.173821
4.97515 1.13244 30.27369 -0.415203 -0.257325 0.598880
7.03431 1.08346 15.52699 -0.856297 -1.493293 -0.452827
8.70913 18.53465 11.94150 -10.881230 1.055338 8.430294
-1.43336 15.45530 7.16324 -36.914346 -116.806319 80.684169
10.84648 8.16974 23.61821 1.715110 0.966444 -1.435922
2.07075 17.19772 27.68195 -65.228657 14.028285 -20.023435
5.91780 11.41765 22.82146 0.622693 -10.951974 0.858207
-1.55510 15.62709 22.01113 -0.997049 -1.116732 -3.518222
-1.35297 17.07377 16.32383 1.817980 -0.765597 0.050343
5.21749 19.22451 5.11857 -1.867866 1.152865 -4.922575
1.07107 5.71614 3.53336 -3.067613 0.110631 -1.965627
8.32474 11.59717 5.36996 1.702601 -2.248447 -38.155751
10.93692 4.29834 21.37529 1.862544 -2.370599 7.395920
4.23656 10.52805 29.59205 -7.943933 0.639143 4.085972
0.89036 18.27534 0.78949 -0.775325 3.053886 -3.457996
3.60453 0.45512 31.90157 -0.437647 -0.317273 5.093166
0.83924 18.05049 4.54630 1.164286 -0.664460 2.576222
-0.53864 15.83315 6.59492 98.258299 5.056528 -40.368269
4.03919 9.76960 21.22500 2.236685 -1.000701 -0.497188
8.43870 4.99535 16.30277 10.586595 19.373001 -13.555418
6.67788 14.88499 22.68071 1.405448 -0.913780 -2.975812
5.28953 17.72939 17.69082 -1.363529 -0.792240 1.215723
3.14464 1.38753 7.39451 -26.480502 -46.750162 42.984851
2.61284 2.00296 0.43752 -1.323546 1.225463 -3.140335
4.19234 18.12140 24.34826 0.190167 0.528457 0.336881
6.86247 14.33008 31.94159 -31.503900 7.115098 45.206925
9.01911 10.47770 27.62410 -0.487070 0.264930 0.538788
4.32209 17.50397 19.98258 -0.189229 4.849580 -2.665087
4.85086 14.99699 16.90875 2.732146 1.841883 -0.987566
9.49182 5.84560 20.44590 -153.277197 -51.606666 -42.268966
5.73683 7.25593 30.88078 -1.058669 -0.491926 0.480736
3.10182 16.93841 28.03651 65.145394 -15.351699 21.229953
2.14367 0.02098 16.66566 7.934703 -3.777028 -10.645492
4.62833 8.83536 11.28878 -42.472860 8.921004 31.430293
8.48630 15.90964 4.21958 -0.574465 1.701729 0.140372
1.56294 1.72482 0.91815 1.987931 0.037565 -0.511753
-0.22928 8.64899 21.93796 -1.398176 -0.844847 1.295633
1.16900 18.35042 15.43575 0.592734 -3.998028 -1.006730
10.26115 13.47026 30.13054 -0.610226 0.978159 0.362759
2.81462 12.97656 20.29264 0.152777 -0.316331 0.147751
6.01430 11.05897 3.62440 -0.812003 0.833838 0.985717
9.41309 11.76353 3.83194 -2.578464 -0.170063 3.035211
11.11166 7.52168 11.45137 2.189452 0.935323 0.873082
12.12072 1.37616 22.56490 0.312028 0.149174 0.699834
5.10642 8.80610 19.87646 -0.966794 1.079923 1.953747
5.80368 5.85978 14.58716 0.049748 -0.305880 1.304795
8.47520 11.87454 29.82040 0.518304 1.842521 -2.611022
6.24007 18.47617 0.41030 0.534324 -0.664686 1.470802
0.94038 11.13705 2.51825 0.004259 -0.156872 0.076429
7.46034 10.09366 14.53592 0.691281 1.284178 -0.127545
8.26168 16.11938 2.42025 -0.180003 1.438566 0.285262
-1.52498 18.96944 24.67702 -0.152418 0.017155 -0.271500
3.22505 8.46804 3.37290 1.014739 0.653492 0.919475
3.58586 6.72657 23.16234 0.517231 0.546133 -0.280973
-1.84674 16.52113 13.42739 -0.617970 -0.629872 -0.533226
6.66238 11.15211 26.05075 0.524098 0.102941 -0.467685
3.82491 0.95893 19.50443 -0.040497 -0.174670 -0.274206
3.35220 11.05822 14.05461 -0.145483 -0.500528 -0.282737
6.85618 7.66987 4.16392 -0.508118 -0.332131 1.287138
1.84789 19.22074 6.33914 0.097601 -0.199577 -0.177383
8.09838 4.36270 16.65364 -11.125801 -20.018040 11.990570
6.39630 8.81560 17.50848 1.981337 0.130402 0.573767
9.45547 2.26372 7.15236 0.087023 0.458026 -0.112674
6.45662 17.51414 13.94411 0.520423 0.190262 -0.635400
4.73793 9.28442 4.52817 -1.120891 -0.240660 -0.415310
0.18693 3.95760 14.90285 5.210838 0.642841 1.521209
-1.35683 9.48295 24.53188 -0.362318 -0.239490 0.334251
4.38020 4.37966 13.11955 1.810824 -1.941973 1.257493
7.62228 11.90587 21.35912 -0.639369 -0.787148 0.991814
6.42247 1.06089 13.26074 0.291719 0.159351 0.389680
6.55496 2.96065 5.34568 0.272209 -0.854097 -1.294095
-1.73272 16.47142 6.70677 -48864.736399 -47961.440600 133383.876080
8.58120 12.15869 14.28047 -0.374112 -1.267209 -0.194327
4.84180 5.97811 16.48555 0.565455 -0.188572 -0.434928
8.44415 1.83698 25.13010 -0.273213 -0.566433 -0.074484
3.44737 15.66312 14.64088 0.213588 0.125459 0.776456
0.11974 7.31563 30.18838 -0.401545 0.468574 0.537281
8.62887 5.76410 11.00502 -0.771838 0.326691 2.096005
10.57276 5.89288 8.26200 -0.206091 -0.950849 -0.333959
0.66985 9.75263 27.32818 0.403347 1.788455 -2.808369
1.59794 0.12373 17.36008 -8.271834 2.368804 10.678436
7.27590 14.77104 21.28528 -1.449958 0.207196 3.414341
2.36274 3.34536 32.58170 1.064860 -3.820988 1.492587
4.32510 3.88194 4.15429 0.902072 0.204367 1.591051
11.26818 3.64789 28.67293 0.177141 0.885219 -1.011111
8.12305 16.95093 5.27719 0.311175 -1.836188 -0.956278
5.97430 12.59277 22.53439 -0.089493 11.680565 -2.074859
1.05015 16.15646 8.64311 5.362998 7.207911 -6.669281
0.87906 10.53453 26.09821 -0.264564 -1.574712 2.930262
-0.21836 3.22751 24.13269 -1.143581 0.401853 -1.921784
1.84395 11.74830 25.81697 -5.225939 -10.615028 -10.926789
5.34309 3.62404 13.92860 -1.820143 1.727473 -1.833198
3.13741 4.96015 18.26159 0.544053 0.294747 -0.362776
8.25385 12.79246 24.69386 -0.318028 0.628729 0.313017
0.10677 4.57557 2.97921 2.024911 2.758775 1.122623
9.19367 16.89017 0.96397 -0.418424 -1.261768 1.474338
4.80057 12.45051 4.68799 0.599279 -1.037968 -0.136779
4.51952 5.52410 32.64933 0.521521 0.879756 -0.924693
9.37156 11.77655 7.47833 -3.801910 -5.070736 -1.536600
7.64107 4.76864 11.64918 3.586302 -2.030387 5.711147
6.96510 17.50997 2.18226 0.097318 0.014749 -1.371343
3.87234 8.92168 29.29867 1.124991 1.283042 0.726403
-2.39139 15.55265 12.13462 1.634383 0.577998 0.466450
5.70052 6.28783 18.90264 -0.463516 0.067813 -0.528072
-1.16677 14.81263 17.19987 -0.275889 1.916956 -0.752716
7.39714 9.67287 7.29771 0.119889 0.081666 0.199785
3.21294 4.76228 10.26267 3.145760 18.814655 -9.288334
-----------------------------------------------------------------------------------
total drift: -0.281438 -0.069646 0.022624
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 4803.2654802516 eV
energy without entropy= 4804.2005721709 energy(sigma->0) = 4803.57717756
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 2.0 %
volume of typ 2: 3.5 %
volume of typ 3: 0.8 %
volume of typ 4: 2.1 %
volume of typ 5: 0.6 %
volume of typ 6: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.769 0.832 0.206 1.807
2 0.831 0.966 0.061 1.857
3 0.761 0.915 0.088 1.764
4 0.787 0.794 0.081 1.662
5 0.737 0.877 0.088 1.702
6 0.772 1.022 0.149 1.943
7 0.752 0.890 0.068 1.710
8 0.834 1.289 0.352 2.476
9 0.760 0.877 0.069 1.705
10 0.759 0.850 0.078 1.687
11 0.850 0.997 0.130 1.977
12 0.773 1.089 0.236 2.098
13 0.881 1.218 0.171 2.270
14 0.990 1.342 0.403 2.735
15 0.754 0.865 0.083 1.703
16 0.766 0.805 0.065 1.636
17 0.752 0.943 0.189 1.884
18 0.748 0.930 0.081 1.759
19 0.761 0.861 0.089 1.711
20 0.725 0.866 0.198 1.790
21 0.836 1.255 0.625 2.716
22 0.865 0.657 0.115 1.637
23 0.863 0.678 0.031 1.573
24 0.745 0.881 0.077 1.704
25 0.778 0.880 0.061 1.720
26 0.790 0.850 0.098 1.737
27 0.868 0.654 0.035 1.557
28 0.791 0.816 0.081 1.689
29 1.006 1.147 10.081 12.234
30 1.076 0.813 9.955 11.845
31 1.529 2.013 10.397 13.939
32 1.097 0.812 9.947 11.857
33 1.114 0.782 9.949 11.845
34 1.094 1.360 10.007 12.460
35 0.998 1.057 10.019 12.073
36 1.051 1.095 9.992 12.139
37 1.063 0.849 9.953 11.866
38 1.038 1.095 10.026 12.159
39 1.026 1.068 9.980 12.074
40 1.103 1.325 10.037 12.465
41 1.106 0.848 9.947 11.901
42 1.031 1.245 10.000 12.275
43 1.106 0.854 9.945 11.905
44 1.006 1.107 9.974 12.088
45 1.021 1.337 10.044 12.402
46 1.267 2.151 10.692 14.109
47 1.058 0.868 10.004 11.930
48 1.100 0.828 9.948 11.876
49 1.163 1.216 9.996 12.375
50 1.097 0.847 9.952 11.896
51 0.990 1.293 10.173 12.455
52 1.103 1.543 10.118 12.763
53 1.073 0.913 9.956 11.942
54 1.105 0.898 9.962 11.965
55 1.020 1.358 10.330 12.708
56 1.058 0.845 9.962 11.864
57 1.047 1.019 10.010 12.076
58 1.015 1.078 10.056 12.149
59 1.052 1.104 10.140 12.296
60 1.207 1.345 10.016 12.568
61 1.065 1.116 9.997 12.178
62 1.135 1.500 10.079 12.714
63 1.095 0.833 9.950 11.878
64 1.070 1.018 9.971 12.059
65 1.314 2.699 0.004 4.017
66 1.329 2.505 0.000 3.834
67 1.329 2.507 0.000 3.836
68 1.320 2.538 0.000 3.858
69 1.328 2.507 0.000 3.835
70 1.389 3.787 0.341 5.517
71 1.316 2.557 0.002 3.874
72 1.298 2.618 0.001 3.917
73 1.301 2.815 0.012 4.128
74 1.330 2.561 0.006 3.898
75 1.318 2.732 0.051 4.100
76 1.320 2.586 0.002 3.909
77 1.318 2.545 0.000 3.864
78 1.305 2.599 0.001 3.905
79 1.280 2.739 0.002 4.021
80 1.329 2.507 0.000 3.836
81 1.336 2.485 0.001 3.823
82 1.325 2.512 0.000 3.837
83 1.315 3.314 0.027 4.656
84 1.301 2.717 0.015 4.033
85 1.319 2.563 0.002 3.884
86 1.320 2.536 0.000 3.856
87 1.298 2.766 0.005 4.069
88 1.327 2.520 0.001 3.848
89 1.321 2.541 0.001 3.863
90 1.312 2.950 0.021 4.283
91 1.312 2.810 0.014 4.135
92 1.307 2.735 0.007 4.048
93 1.429 3.833 0.072 5.334
94 1.308 2.766 0.048 4.122
95 1.324 2.526 0.000 3.851
96 1.324 2.675 0.007 4.006
97 1.296 2.784 0.008 4.089
98 1.324 2.526 0.000 3.850
99 1.311 2.678 0.010 3.999
100 1.304 3.516 0.217 5.036
101 1.322 2.529 0.000 3.852
102 0.740 0.106 0.010 0.856
103 1.044 1.487 0.642 3.173
104 0.752 0.096 0.002 0.849
105 0.706 0.735 0.218 1.659
106 0.596 0.323 0.083 1.002
107 0.680 0.179 0.013 0.872
108 0.567 0.527 0.131 1.225
109 0.890 1.237 0.327 2.454
110 0.714 0.134 0.007 0.855
111 0.709 0.764 0.236 1.708
112 0.654 0.185 0.023 0.862
113 0.755 0.089 0.002 0.847
114 0.787 1.116 0.469 2.372
115 0.714 0.405 0.078 1.197
116 0.762 1.153 0.355 2.270
117 0.739 0.152 0.019 0.910
118 0.708 0.118 0.007 0.834
119 0.648 0.493 0.084 1.226
120 1.055 1.707 1.349 4.111
121 0.596 0.291 0.025 0.912
122 0.737 0.934 0.436 2.107
123 0.618 0.431 0.069 1.117
124 0.615 0.138 0.018 0.771
125 0.587 0.217 0.018 0.821
126 0.837 1.029 0.010 1.876
127 0.874 0.768 0.002 1.643
128 0.805 1.345 0.018 2.168
129 0.907 0.755 0.006 1.668
130 0.802 1.015 0.032 1.849
131 0.895 0.746 0.001 1.642
132 0.804 0.910 0.002 1.716
133 0.882 0.790 0.001 1.673
134 0.883 1.946 0.064 2.892
135 0.880 0.775 0.001 1.656
136 0.837 1.198 0.022 2.057
137 0.875 0.793 0.002 1.670
138 0.903 0.721 0.000 1.625
139 0.881 1.931 0.025 2.836
140 0.738 1.030 0.007 1.775
141 0.898 0.757 0.000 1.655
142 0.898 1.275 0.012 2.185
143 0.894 0.762 0.000 1.656
144 0.896 0.727 0.002 1.624
145 0.911 0.696 0.000 1.608
146 0.931 2.140 0.326 3.397
147 0.898 0.744 0.000 1.641
148 0.903 1.338 0.015 2.256
149 0.817 1.153 0.017 1.986
150 0.276 0.007 0.000 0.283
151 0.096 0.000 0.000 0.097
152 0.143 0.002 0.000 0.145
153 0.107 0.000 0.000 0.107
154 0.083 0.001 0.000 0.083
155 0.112 0.000 0.000 0.112
156 0.095 0.000 0.000 0.095
157 0.091 0.000 0.000 0.091
158 0.090 0.000 0.000 0.090
159 0.137 0.001 0.000 0.138
160 0.096 0.000 0.000 0.096
161 0.099 0.000 0.000 0.099
162 0.097 0.000 0.000 0.097
163 0.086 0.000 0.000 0.086
164 0.092 0.000 0.000 0.092
165 0.095 0.000 0.000 0.095
166 0.093 0.000 0.000 0.093
167 0.092 0.000 0.000 0.093
168 0.099 0.000 0.000 0.099
169 0.091 0.000 0.000 0.091
170 0.101 0.000 0.000 0.101
171 0.101 0.000 0.000 0.101
172 0.098 0.000 0.000 0.098
173 0.095 0.000 0.000 0.095
174 0.094 0.000 0.000 0.094
175 0.096 0.000 0.000 0.096
176 0.136 0.001 0.000 0.136
177 0.271 0.007 0.000 0.279
178 0.084 0.000 0.000 0.084
179 0.121 0.001 0.000 0.122
180 0.097 0.000 0.000 0.097
181 0.093 0.000 0.000 0.093
182 0.099 0.001 0.000 0.100
183 0.138 0.000 0.000 0.138
184 0.096 0.000 0.000 0.096
185 0.106 0.000 0.000 0.106
186 0.109 0.000 0.000 0.109
187 0.145 0.001 0.000 0.146
188 0.743 0.017 0.005 0.765
189 0.086 0.000 0.000 0.086
190 0.086 0.000 0.000 0.086
191 0.094 0.000 0.000 0.094
192 0.089 0.000 0.000 0.089
193 0.098 0.000 0.000 0.098
194 0.117 0.003 0.000 0.120
195 0.119 0.001 0.000 0.119
196 0.103 0.000 0.000 0.103
197 0.226 0.005 0.000 0.232
198 0.112 0.000 0.000 0.113
199 0.111 0.001 0.000 0.111
200 0.106 0.000 0.000 0.106
201 0.103 0.000 0.000 0.103
202 0.100 0.000 0.000 0.100
203 0.180 0.001 0.000 0.180
204 0.206 0.004 0.000 0.211
205 0.095 0.000 0.000 0.095
206 0.087 0.000 0.000 0.087
207 0.187 0.001 0.000 0.188
208 0.100 0.000 0.000 0.101
209 0.091 0.000 0.000 0.091
210 0.092 0.000 0.000 0.092
211 0.109 0.000 0.000 0.110
212 0.093 0.000 0.000 0.093
213 0.092 0.000 0.000 0.092
214 0.094 0.000 0.000 0.094
215 0.241 0.002 0.000 0.244
216 0.163 0.002 0.000 0.165
217 0.087 0.000 0.000 0.087
218 0.101 0.000 0.000 0.101
219 0.100 0.000 0.000 0.100
220 0.093 0.000 0.000 0.093
221 0.099 0.000 0.000 0.099
222 0.119 0.001 0.000 0.120
223 0.226 0.003 0.000 0.228
--------------------------------------------------
tot 157.76 205.99 371.64 735.39
total amount of memory used by VASP MPI-rank0 2095749. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 30612. kBytes
fftplans : 136567. kBytes
grid : 387219. kBytes
one-center: 3468. kBytes
wavefun : 1507883. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1291.849
User time (sec): 1240.020
System time (sec): 51.830
Elapsed time (sec): 1292.778
Maximum memory used (kb): 2984628.
Average memory used (kb): N/A
Minor page faults: 458219
Major page faults: 0
Voluntary context switches: 23688