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 2023.09.08 11:38:04
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- 102 1.98 40 2.38 4 2.38
2 0.040 0.951 0.329- 119 1.47 100 1.60 4 2.38 24 2.38
3 0.915 0.826 0.246- 215 1.18 24 2.36 7 2.36 63 2.38 31 2.38
4 0.197 0.982 0.287- 100 1.51 29 2.36 12 2.36 2 2.38 1 2.38 119 2.54
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- 65 1.68 18 2.36 7 2.36 50 2.38 8 2.38
7 0.947 0.732 0.287- 65 0.87 6 2.36 3 2.36 32 2.38 30 2.38
8 0.822 0.607 0.204- 5 2.38 6 2.38
9 0.728 0.388 0.246- 111 2.26 58 2.36 10 2.36 37 2.38 56 2.38
10 0.697 0.482 0.287- 134 1.68 9 2.36 5 2.36 34 2.38 33 2.38
11 0.290 0.201 0.329- 153 0.79 38 2.38 28 2.38
12 0.165 0.076 0.246- 124 2.27 28 2.36 4 2.36 14 2.38 23 2.38
13 0.478 0.138 0.246- 102 1.88 40 2.36 38 2.36 61 2.38 14 2.38
14 0.322 0.107 0.204- 12 2.38 13 2.38
15 0.853 0.013 0.246- 124 2.02 70 2.19 105 2.29 62 2.36 24 2.36 23 2.38 42 2.38
16 0.384 0.920 0.204- 199 1.55 39 2.38 29 2.38
17 0.603 0.763 0.246- 120 1.45 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 49 2.38 33 2.38 122 2.66
19 0.322 0.607 0.287- 159 1.04 96 1.93 101 2.03 52 2.36 44 2.36 47 2.38 49 2.38
20 0.103 0.263 0.246- 88 1.09 104 2.10 21 2.36 28 2.36 27 2.38 22 2.38
21 0.072 0.357 0.287- 20 2.36 51 2.36 53 2.38 55 2.38
22 0.947 0.232 0.204- 104 1.53 57 2.38 20 2.38
23 0.009 0.045 0.204- 124 0.54 105 2.23 12 2.38 15 2.38 112 2.69
24 0.884 0.920 0.287- 3 2.36 15 2.36 2 2.38 41 2.38
25 0.634 0.670 0.287- 146 1.36 17 2.36 5 2.36 47 2.38 32 2.38
26 0.384 0.420 0.287- 35 2.36 52 2.36 34 2.38 53 2.38
27 0.259 0.295 0.204- 20 2.38 35 2.38
28 0.134 0.170 0.287- 88 1.29 20 2.36 12 2.36 59 2.38 11 2.38
29 0.228 0.888 0.246- 4 2.36 45 2.36 31 2.38 16 2.38
30 0.103 0.763 0.329- 7 2.38 45 2.38
31 0.072 0.857 0.204- 3 2.38 29 2.38
32 0.790 0.701 0.329- 7 2.38 25 2.38
33 0.853 0.513 0.329- 122 1.39 134 2.21 10 2.38 18 2.38
34 0.540 0.451 0.329- 81 1.90 99 2.34 10 2.38 26 2.38
35 0.415 0.326 0.246- 213 1.29 200 1.64 111 2.14 38 2.36 26 2.36 27 2.38 37 2.38
36 0.603 0.263 0.329- 99 1.56 58 2.38 38 2.38
37 0.572 0.357 0.204- 111 1.61 35 2.38 9 2.38
38 0.447 0.232 0.287- 200 1.12 213 1.67 13 2.36 35 2.36 11 2.38 36 2.38 111 2.50 102 2.83
39 0.540 0.951 0.246- 183 1.10 46 2.36 40 2.36 16 2.38 42 2.38
40 0.509 0.045 0.287- 102 1.64 39 2.36 13 2.36 60 2.38 1 2.38
41 0.728 0.888 0.329- 24 2.38 46 2.38 120 2.65
42 0.697 0.982 0.204- 70 0.51 105 2.16 15 2.38 39 2.38
43 0.415 0.826 0.329- 45 2.38 46 2.38 120 2.79
44 0.290 0.701 0.246- 96 1.26 45 2.36 19 2.36 50 2.38 48 2.38
45 0.259 0.795 0.287- 29 2.36 44 2.36 43 2.38 30 2.38
46 0.572 0.857 0.287- 120 1.04 183 1.48 17 2.36 39 2.36 41 2.38 43 2.38
47 0.478 0.638 0.329- 146 1.27 159 1.84 19 2.38 25 2.38
48 0.447 0.732 0.204- 96 1.92 44 2.38 17 2.38
49 0.165 0.576 0.329- 101 1.50 19 2.38 18 2.38
50 0.134 0.670 0.204- 6 2.38 44 2.38
51 0.040 0.451 0.246- 18 2.36 21 2.36 54 2.38 56 2.38
52 0.353 0.513 0.246- 19 2.36 26 2.36 54 2.38 64 2.38
53 0.228 0.388 0.329- 21 2.38 26 2.38
54 0.197 0.482 0.204- 51 2.38 52 2.38
55 0.915 0.326 0.329- 216 1.54 58 2.38 21 2.38
56 0.884 0.420 0.204- 9 2.38 51 2.38 104 2.85
57 0.790 0.201 0.246- 169 1.60 62 2.36 58 2.36 22 2.38 61 2.38
58 0.759 0.295 0.287- 9 2.36 57 2.36 55 2.38 36 2.38 111 2.73
59 0.978 0.138 0.329- 93 2.11 62 2.38 28 2.38
60 0.665 0.076 0.329- 40 2.38 62 2.38
61 0.634 0.170 0.204- 13 2.38 57 2.38
62 0.822 0.107 0.287- 93 1.40 57 2.36 15 2.36 60 2.38 59 2.38
63 0.759 0.795 0.204- 67 1.07 158 1.24 215 1.52 17 2.38 3 2.38
64 0.509 0.545 0.204- 5 2.38 52 2.38
65 0.953 0.689 0.285- 7 0.87 6 1.68
66 0.928 0.040 0.130- 112 0.79 143 1.40 105 2.00
67 0.743 0.844 0.214- 158 0.86 63 1.07
68 0.154 0.918 0.099- 149 1.65
69 0.690 0.573 0.991-
70 0.721 0.005 0.201- 42 0.51 105 1.93 15 2.19
71 0.505 0.159 0.972-
72 0.346 0.206 0.405-
73 0.797 0.304 0.649-
74 0.348 0.321 0.553- 150 0.81 145 1.29
75 0.909 0.865 0.411-
76 0.782 0.564 0.087-
77 0.045 0.793 0.900-
78 0.266 0.428 0.871- 179 0.96
79 0.204 0.327 0.014-
80 0.747 0.097 0.564-
81 0.495 0.499 0.375- 34 1.90
82 0.960 0.925 0.554- 87 1.56 115 2.08
83 0.067 0.408 0.084-
84 0.122 0.463 0.568-
85 0.309 0.613 0.749-
86 0.526 0.762 0.775-
87 0.038 0.900 0.522- 166 1.17 82 1.56
88 0.122 0.226 0.268- 20 1.09 28 1.29
89 0.597 0.061 0.442- 113 1.69
90 0.441 0.875 0.729- 197 0.83
91 0.979 0.913 0.886-
92 0.229 0.250 0.106- 130 0.92 175 1.18
93 0.923 0.124 0.268- 62 1.40 59 2.11
94 0.659 0.014 0.783-
95 0.608 0.732 0.070- 141 0.90
96 0.380 0.678 0.249- 44 1.26 48 1.92 19 1.93
97 0.120 0.561 0.480-
98 0.159 0.748 0.501- 128 1.27
99 0.602 0.343 0.330- 36 1.56 34 2.34
100 0.074 0.972 0.283- 4 1.51 2 1.60
101 0.267 0.619 0.345- 49 1.50 19 2.03
102 0.403 0.085 0.288- 40 1.64 13 1.88 1 1.98 38 2.83
103 0.912 0.355 0.498- 137 1.82 131 1.98
104 0.005 0.307 0.204- 22 1.53 20 2.10 56 2.85
105 0.857 0.986 0.178- 70 1.93 66 2.00 42 2.16 23 2.23 112 2.25 15 2.29 124 2.31
106 0.637 0.565 0.866-
107 0.966 0.190 0.727-
108 0.524 0.480 0.039- 136 2.32
109 0.323 0.577 0.899-
110 0.229 0.802 0.963-
111 0.579 0.306 0.242- 37 1.61 35 2.14 9 2.26 38 2.50 58 2.73
112 0.909 0.076 0.135- 66 0.79 143 0.95 105 2.25 23 2.69
113 0.495 1.000 0.459- 89 1.69
114 0.408 0.734 0.031- 148 0.72 141 2.05
115 0.795 0.903 0.542- 82 2.08
116 0.709 0.840 0.815-
117 0.111 0.974 0.999-
118 0.758 0.038 0.635-
119 0.128 0.958 0.360- 2 1.47 4 2.54
120 0.592 0.809 0.280- 46 1.04 17 1.45 41 2.65 43 2.79
121 0.721 0.343 0.937-
122 0.896 0.570 0.353- 33 1.39 18 2.66
123 0.859 0.515 0.917-
124 0.001 0.033 0.219- 23 0.54 15 2.02 12 2.27 105 2.31
125 0.034 0.106 0.796-
126 0.445 0.292 0.838- 173 0.95
127 0.694 0.160 0.068-
128 0.151 0.682 0.500- 98 1.27
129 0.999 0.160 0.888-
130 0.253 0.292 0.093- 92 0.92 175 1.27
131 0.067 0.395 0.506- 103 1.98
132 0.330 0.401 0.041-
133 0.939 0.236 0.978-
134 0.700 0.554 0.317- 10 1.68 33 2.21
135 0.516 0.102 0.788-
136 0.371 0.530 0.023- 108 2.32
137 0.892 0.359 0.443- 103 1.82
138 0.798 0.974 0.717-
139 0.082 0.495 0.006-
140 0.682 0.637 0.460-
141 0.535 0.727 0.070- 95 0.90 114 2.05
142 0.255 0.382 0.119-
143 0.971 0.111 0.131- 112 0.95 66 1.40
144 0.755 0.185 0.641-
145 0.401 0.346 0.585- 74 1.29
146 0.546 0.681 0.310- 47 1.27 25 1.36
147 0.171 0.899 0.435-
148 0.373 0.711 0.045- 114 0.72
149 0.250 0.931 0.134- 68 1.65
150 0.410 0.329 0.544- 74 0.81
151 0.658 0.292 0.707-
152 0.744 0.186 0.368-
153 0.247 0.226 0.333- 11 0.79
154 0.965 0.510 0.801-
155 0.071 0.369 0.898-
156 0.848 0.163 0.900-
157 0.871 0.680 0.148-
158 0.732 0.848 0.189- 67 0.86 63 1.24
159 0.352 0.583 0.312- 19 1.04 47 1.84
160 0.848 0.520 0.157-
161 0.879 0.182 0.673-
162 0.623 0.278 0.595-
163 0.968 0.749 0.137-
164 0.573 0.983 0.037-
165 0.435 0.367 0.148-
166 0.049 0.959 0.514- 87 1.17
167 0.930 0.501 0.710-
168 0.959 0.726 0.767-
169 0.718 0.171 0.284- 57 1.60
170 0.421 0.834 0.413-
171 0.930 0.919 0.721-
172 0.862 0.590 0.786-
173 0.494 0.274 0.820- 126 0.95
174 0.576 0.827 0.456-
175 0.182 0.249 0.074- 92 1.18 130 1.27
176 0.638 0.859 0.192-
177 0.453 0.002 0.589-
178 0.960 0.704 0.435-
179 0.290 0.439 0.899- 78 0.96
180 0.043 0.564 0.655-
181 0.172 0.143 0.896-
182 0.830 0.490 0.779-
183 0.522 0.896 0.256- 39 1.10 46 1.48
184 0.903 0.413 0.637-
185 0.281 0.067 0.938-
186 0.675 0.704 0.585-
187 0.333 0.737 0.665-
188 0.236 0.456 0.136-
189 0.947 0.347 0.705-
190 0.508 0.768 0.521-
191 0.980 0.310 0.655-
192 0.975 0.492 0.826-
193 0.387 0.842 0.109-
194 0.688 0.626 0.083-
195 0.259 0.886 0.557-
196 0.721 0.452 0.654-
197 0.433 0.917 0.727- 90 0.83
198 0.912 0.852 0.457-
199 0.425 0.993 0.222- 16 1.55
200 0.449 0.249 0.255- 38 1.12 35 1.64
201 0.398 0.676 0.111-
202 0.322 0.690 0.390-
203 0.051 0.544 0.808-
204 0.447 0.289 0.367-
205 0.444 0.614 0.844-
206 0.370 0.801 0.454-
207 0.413 0.407 0.881-
208 0.430 0.496 0.487-
209 0.048 0.862 0.585-
210 0.555 0.915 0.730-
211 0.827 0.526 0.541-
212 0.884 0.810 0.107-
213 0.372 0.262 0.251- 35 1.29 38 1.67
214 0.914 0.322 0.916-
215 0.834 0.788 0.240- 3 1.18 63 1.52
216 0.881 0.250 0.315- 55 1.54
217 0.869 0.901 0.994-
218 0.342 0.424 0.757-
219 0.992 0.893 0.488-
220 0.607 0.387 0.658-
221 0.201 0.796 0.603-
222 0.516 0.407 0.384-
223 0.621 0.067 0.131-
-----------------------------------------------------------------------------
| |
| 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
0.952924240 0.688611550 0.285133320
0.928382200 0.040224110 0.130333080
0.743119240 0.844043340 0.214275550
0.153679410 0.917610070 0.099009210
0.689624690 0.573168070 0.990758580
0.721129050 0.004688980 0.200670300
0.504702800 0.159439980 0.971940590
0.346376960 0.206280940 0.405127820
0.797473700 0.303887080 0.648557820
0.348024480 0.320559050 0.553368100
0.909436300 0.865053670 0.411177420
0.782349820 0.564219910 0.087053080
0.045146310 0.793296140 0.900086240
0.265902190 0.428162120 0.871151790
0.203791490 0.327213180 0.013791320
0.747464200 0.096914160 0.563987170
0.495240910 0.498874720 0.375319730
0.959849270 0.925096830 0.554411490
0.067078670 0.408309260 0.083663160
0.122432070 0.462982020 0.567979910
0.308636750 0.612763050 0.748817910
0.525739690 0.762266290 0.775242340
0.038151670 0.900197800 0.522357220
0.122091120 0.225606710 0.268133650
0.596622450 0.061032400 0.441799630
0.441297530 0.875270070 0.728534650
0.979048280 0.912801130 0.885507170
0.229378000 0.250107720 0.105644870
0.923142930 0.123737190 0.268462670
0.659042870 0.013886520 0.783047830
0.607588130 0.732099350 0.070061470
0.379596510 0.678277720 0.248954120
0.120389320 0.560748740 0.480012230
0.158776200 0.747805580 0.501134050
0.601783740 0.343437610 0.330096090
0.074318700 0.972138610 0.283320930
0.267265960 0.618998330 0.345123350
0.402941370 0.085055930 0.287524430
0.911754220 0.354795740 0.498320300
0.005328620 0.307241430 0.203972420
0.856506650 0.986308620 0.177700900
0.636531130 0.564681270 0.866336440
0.965923630 0.189996900 0.727374870
0.524257970 0.480432680 0.038888410
0.323257370 0.577304380 0.899404340
0.229124690 0.802469480 0.963035720
0.579090410 0.305987930 0.241976770
0.909452000 0.076087640 0.135134310
0.495344970 0.999681050 0.458526350
0.407583930 0.734242220 0.031456970
0.794695610 0.902782810 0.542243770
0.708774270 0.840002290 0.815202300
0.110557450 0.974236670 0.998697230
0.757752040 0.038018980 0.634675990
0.127781880 0.958440590 0.359948410
0.591930610 0.809130800 0.280055050
0.721432190 0.342749140 0.937109260
0.895724610 0.570187620 0.352912400
0.859316370 0.515004750 0.916790630
0.000575850 0.032701170 0.218742040
0.033550260 0.105761930 0.796234320
0.445041900 0.291557740 0.838242290
0.694220150 0.160385850 0.068052720
0.150632920 0.682245050 0.499964590
0.999266240 0.159757010 0.887925820
0.252526560 0.292216850 0.092966110
0.066644120 0.394715170 0.505719420
0.330134380 0.400567190 0.040832600
0.938860470 0.235522620 0.978438040
0.699504870 0.553575020 0.316641660
0.516109840 0.102271040 0.788461510
0.371091380 0.529647630 0.023314500
0.892330520 0.359120520 0.443410190
0.798461230 0.974449150 0.716745570
0.081786700 0.495081630 0.006462060
0.681615470 0.636615300 0.459536380
0.534897100 0.727369100 0.069961930
0.255487430 0.382262810 0.118740990
0.970611180 0.111042320 0.130633850
0.755346160 0.184591210 0.641139220
0.401185610 0.346255920 0.585245330
0.546306390 0.681069180 0.309579740
0.171214260 0.898679440 0.435290620
0.372667730 0.710938880 0.044777630
0.249594520 0.930871180 0.133932760
0.409541840 0.328675730 0.544289670
0.658228700 0.291805750 0.707321340
0.743680910 0.185846790 0.368185470
0.246789030 0.225946360 0.332802700
0.965003410 0.509855750 0.800561740
0.071181530 0.369382000 0.898305390
0.847538090 0.162988170 0.899717330
0.870536520 0.679743210 0.147652800
0.732417650 0.847543300 0.188538520
0.352412270 0.582860490 0.312303460
0.848077940 0.520474080 0.157155300
0.879081290 0.182299270 0.673225990
0.623345940 0.278373620 0.594837050
0.968211430 0.749295940 0.136733280
0.573397940 0.982704770 0.036587540
0.434706220 0.367451110 0.148044450
0.048749110 0.959151920 0.513524470
0.929704410 0.501375860 0.709703470
0.959211850 0.725506710 0.766642470
0.718044880 0.170713220 0.283863250
0.420862210 0.833996380 0.413400010
0.930010660 0.919040650 0.720848000
0.861951770 0.590263660 0.785717640
0.494371150 0.273719040 0.820437800
0.575862460 0.826801280 0.456156260
0.182048980 0.248717460 0.074411450
0.638278720 0.859249400 0.192453900
0.453260840 0.001781310 0.588759360
0.959892900 0.704278010 0.434769520
0.290096730 0.438509960 0.898785300
0.042589240 0.563866070 0.654736450
0.172267510 0.143269390 0.896364600
0.829925280 0.489683420 0.779056540
0.521662440 0.896146000 0.255539420
0.902569170 0.412645930 0.637114440
0.281118370 0.067472300 0.938087890
0.674917810 0.703766550 0.584667720
0.333162160 0.737171480 0.664931230
0.236471520 0.456263310 0.136282210
0.946913290 0.346755630 0.704925680
0.507987740 0.767855710 0.521130470
0.980281580 0.310204230 0.655126660
0.974685560 0.491763110 0.825992940
0.386933740 0.841632860 0.108664900
0.687628760 0.626193070 0.083120420
0.258964980 0.886009800 0.557481570
0.721009990 0.451978100 0.654063690
0.433357250 0.916750880 0.727434770
0.912181220 0.852456900 0.456925040
0.425108600 0.992899300 0.221592780
0.449261890 0.249389950 0.254879750
0.397982340 0.676413060 0.110877020
0.321940100 0.690411250 0.390497500
0.050606930 0.543676450 0.808236880
0.447236530 0.289131780 0.367199000
0.443789180 0.613660180 0.844294170
0.370009590 0.800507390 0.454063380
0.413144750 0.407023200 0.880684780
0.429680380 0.496132730 0.486503500
0.048393570 0.861795350 0.584995620
0.555139160 0.915257880 0.729735050
0.826806790 0.526320380 0.540562900
0.884230290 0.809843200 0.107160330
0.372259380 0.261837240 0.250745970
0.913523220 0.321990330 0.915637590
0.834042380 0.787680650 0.239716930
0.880505840 0.250130330 0.314933900
0.869074700 0.900667060 0.993945210
0.342424230 0.423699650 0.757498750
0.991814250 0.893165260 0.487963520
0.606852820 0.387204760 0.657825970
0.201472320 0.796445980 0.603294320
0.515850570 0.406742370 0.384205930
0.621082880 0.066829570 0.130875330
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
0.95292424 0.68861155 0.28513332
0.92838220 0.04022411 0.13033308
0.74311924 0.84404334 0.21427555
0.15367941 0.91761007 0.09900921
0.68962469 0.57316807 0.99075858
0.72112905 0.00468898 0.20067030
0.50470280 0.15943998 0.97194059
0.34637696 0.20628094 0.40512782
0.79747370 0.30388708 0.64855782
0.34802448 0.32055905 0.55336810
0.90943630 0.86505367 0.41117742
0.78234982 0.56421991 0.08705308
0.04514631 0.79329614 0.90008624
0.26590219 0.42816212 0.87115179
0.20379149 0.32721318 0.01379132
0.74746420 0.09691416 0.56398717
0.49524091 0.49887472 0.37531973
0.95984927 0.92509683 0.55441149
0.06707867 0.40830926 0.08366316
0.12243207 0.46298202 0.56797991
0.30863675 0.61276305 0.74881791
0.52573969 0.76226629 0.77524234
0.03815167 0.90019780 0.52235722
0.12209112 0.22560671 0.26813365
0.59662245 0.06103240 0.44179963
0.44129753 0.87527007 0.72853465
0.97904828 0.91280113 0.88550717
0.22937800 0.25010772 0.10564487
0.92314293 0.12373719 0.26846267
0.65904287 0.01388652 0.78304783
0.60758813 0.73209935 0.07006147
0.37959651 0.67827772 0.24895412
0.12038932 0.56074874 0.48001223
0.15877620 0.74780558 0.50113405
0.60178374 0.34343761 0.33009609
0.07431870 0.97213861 0.28332093
0.26726596 0.61899833 0.34512335
0.40294137 0.08505593 0.28752443
0.91175422 0.35479574 0.49832030
0.00532862 0.30724143 0.20397242
0.85650665 0.98630862 0.17770090
0.63653113 0.56468127 0.86633644
0.96592363 0.18999690 0.72737487
0.52425797 0.48043268 0.03888841
0.32325737 0.57730438 0.89940434
0.22912469 0.80246948 0.96303572
0.57909041 0.30598793 0.24197677
0.90945200 0.07608764 0.13513431
0.49534497 0.99968105 0.45852635
0.40758393 0.73424222 0.03145697
0.79469561 0.90278281 0.54224377
0.70877427 0.84000229 0.81520230
0.11055745 0.97423667 0.99869723
0.75775204 0.03801898 0.63467599
0.12778188 0.95844059 0.35994841
0.59193061 0.80913080 0.28005505
0.72143219 0.34274914 0.93710926
0.89572461 0.57018762 0.35291240
0.85931637 0.51500475 0.91679063
0.00057585 0.03270117 0.21874204
0.03355026 0.10576193 0.79623432
0.44504190 0.29155774 0.83824229
0.69422015 0.16038585 0.06805272
0.15063292 0.68224505 0.49996459
0.99926624 0.15975701 0.88792582
0.25252656 0.29221685 0.09296611
0.06664412 0.39471517 0.50571942
0.33013438 0.40056719 0.04083260
0.93886047 0.23552262 0.97843804
0.69950487 0.55357502 0.31664166
0.51610984 0.10227104 0.78846151
0.37109138 0.52964763 0.02331450
0.89233052 0.35912052 0.44341019
0.79846123 0.97444915 0.71674557
0.08178670 0.49508163 0.00646206
0.68161547 0.63661530 0.45953638
0.53489710 0.72736910 0.06996193
0.25548743 0.38226281 0.11874099
0.97061118 0.11104232 0.13063385
0.75534616 0.18459121 0.64113922
0.40118561 0.34625592 0.58524533
0.54630639 0.68106918 0.30957974
0.17121426 0.89867944 0.43529062
0.37266773 0.71093888 0.04477763
0.24959452 0.93087118 0.13393276
0.40954184 0.32867573 0.54428967
0.65822870 0.29180575 0.70732134
0.74368091 0.18584679 0.36818547
0.24678903 0.22594636 0.33280270
0.96500341 0.50985575 0.80056174
0.07118153 0.36938200 0.89830539
0.84753809 0.16298817 0.89971733
0.87053652 0.67974321 0.14765280
0.73241765 0.84754330 0.18853852
0.35241227 0.58286049 0.31230346
0.84807794 0.52047408 0.15715530
0.87908129 0.18229927 0.67322599
0.62334594 0.27837362 0.59483705
0.96821143 0.74929594 0.13673328
0.57339794 0.98270477 0.03658754
0.43470622 0.36745111 0.14804445
0.04874911 0.95915192 0.51352447
0.92970441 0.50137586 0.70970347
0.95921185 0.72550671 0.76664247
0.71804488 0.17071322 0.28386325
0.42086221 0.83399638 0.41340001
0.93001066 0.91904065 0.72084800
0.86195177 0.59026366 0.78571764
0.49437115 0.27371904 0.82043780
0.57586246 0.82680128 0.45615626
0.18204898 0.24871746 0.07441145
0.63827872 0.85924940 0.19245390
0.45326084 0.00178131 0.58875936
0.95989290 0.70427801 0.43476952
0.29009673 0.43850996 0.89878530
0.04258924 0.56386607 0.65473645
0.17226751 0.14326939 0.89636460
0.82992528 0.48968342 0.77905654
0.52166244 0.89614600 0.25553942
0.90256917 0.41264593 0.63711444
0.28111837 0.06747230 0.93808789
0.67491781 0.70376655 0.58466772
0.33316216 0.73717148 0.66493123
0.23647152 0.45626331 0.13628221
0.94691329 0.34675563 0.70492568
0.50798774 0.76785571 0.52113047
0.98028158 0.31020423 0.65512666
0.97468556 0.49176311 0.82599294
0.38693374 0.84163286 0.10866490
0.68762876 0.62619307 0.08312042
0.25896498 0.88600980 0.55748157
0.72100999 0.45197810 0.65406369
0.43335725 0.91675088 0.72743477
0.91218122 0.85245690 0.45692504
0.42510860 0.99289930 0.22159278
0.44926189 0.24938995 0.25487975
0.39798234 0.67641306 0.11087702
0.32194010 0.69041125 0.39049750
0.05060693 0.54367645 0.80823688
0.44723653 0.28913178 0.36719900
0.44378918 0.61366018 0.84429417
0.37000959 0.80050739 0.45406338
0.41314475 0.40702320 0.88068478
0.42968038 0.49613273 0.48650350
0.04839357 0.86179535 0.58499562
0.55513916 0.91525788 0.72973505
0.82680679 0.52632038 0.54056290
0.88423029 0.80984320 0.10716033
0.37225938 0.26183724 0.25074597
0.91352322 0.32199033 0.91563759
0.83404238 0.78768065 0.23971693
0.88050584 0.25013033 0.31493390
0.86907470 0.90066706 0.99394521
0.34242423 0.42369965 0.75749875
0.99181425 0.89316526 0.48796352
0.60685282 0.38720476 0.65782597
0.20147232 0.79644598 0.60329432
0.51585057 0.40674237 0.38420593
0.62108288 0.06682957 0.13087533
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
9.78482525 13.24179622 9.33155816
11.45558845 0.77349773 4.26541071
6.69437478 16.23070352 7.01259592
-0.88105912 17.64536996 3.24027442
6.85308123 11.02185228 32.42455605
8.97919283 0.09016770 6.56733691
5.80824173 3.06598361 31.80869969
3.69088574 3.96672140 13.25861817
9.01910703 5.84365857 21.22535178
3.36301567 6.16425562 18.11007781
8.70452400 16.63472595 13.45660342
8.03677502 10.84978182 2.84898615
-1.85560416 15.25484989 29.45712238
2.01077000 8.23343080 28.51018463
1.54394091 6.29221257 0.45134853
9.02644818 1.86363060 18.45760811
4.65535272 9.59321316 12.28308880
9.15018165 17.78933814 18.14422483
-0.40830923 7.85166618 2.73804424
0.11533605 8.90300716 18.58827851
1.98090903 11.78325202 24.50656374
4.23267351 14.65815506 25.37135606
-2.26876436 17.31053716 17.09518474
0.83480592 4.33835024 8.77520996
7.25463852 1.17363498 14.45877649
2.83502986 16.83118430 23.84275349
9.42710794 17.55289547 28.97999315
2.09812358 4.80949740 3.45743966
11.13562846 2.37942953 8.78597780
8.17684932 0.26703367 25.62680633
5.34541266 14.07805374 2.29290173
2.66613211 13.04307973 8.14752149
-0.20821608 10.78303224 15.70936025
-0.29978640 14.38007989 16.40061405
6.45799558 6.60420356 10.80305474
-2.03704768 18.69393764 9.27224408
1.44594692 11.90315461 11.29485188
4.76592013 1.63560035 9.40981202
10.28913218 6.82261703 16.30852846
-0.87027804 5.90816173 6.67540539
7.67472886 18.96642274 5.81561735
6.21680520 10.85865363 28.35259267
11.46714769 3.65358413 23.80479737
5.07346312 9.23857819 1.27270099
2.27135684 11.10139230 29.43480584
0.41089566 15.43125051 31.51727001
6.28915649 5.88405730 7.91917375
11.11015978 1.46314279 4.42254056
3.12976654 19.22357061 15.00619186
2.84454699 14.11926050 1.02949226
7.15851642 17.36024614 17.74601186
6.27836548 16.15299533 26.67912567
-1.59149641 18.73428271 32.68436425
9.33431458 0.73109373 20.77104112
-1.32852376 18.43052877 11.78003161
4.91528404 15.55934572 9.16536162
7.95227830 6.59096448 30.66877475
9.43252272 10.96453911 11.54976411
9.14670535 9.90338886 30.00380695
-0.09251934 0.62883382 7.15877074
0.09596633 2.03377060 26.05836059
4.66137940 5.60656902 27.43315542
8.16890460 3.08417241 2.22716137
-0.20146021 13.11937031 16.36234114
11.97517364 3.07208000 29.05914831
2.25843406 5.61924351 3.04250188
-0.37228232 7.59025585 16.55067946
2.89596817 7.70278846 1.33632850
10.99083105 4.52903025 32.02134174
7.03603720 10.64508373 10.36273161
6.12480308 1.96664182 25.80397984
3.01321225 10.18496711 0.76301364
10.03370584 6.90578127 14.51148529
6.98697897 18.73836864 23.45693227
-0.48943555 9.52027316 0.21148384
6.55975388 12.24192373 15.03924711
4.45327558 13.98709243 2.28964408
2.02082353 7.35080066 3.88603638
11.76632877 2.13531094 4.27525401
8.85743298 3.54963431 20.98256325
3.94766346 6.65839882 19.15332391
4.73672696 13.09675868 10.13161615
-0.60465832 17.28133955 14.24575612
2.48014151 13.67114417 1.46543750
0.27470543 17.90037718 4.38321744
4.10547673 6.32033697 17.81296803
7.31936111 5.61133817 23.14850549
8.70812290 3.57377875 12.04960588
2.38892789 4.34488160 10.89163396
10.48046924 9.80437511 26.19998406
-0.23845740 7.10310649 29.39884050
10.07305987 3.13421425 29.44504906
8.78437329 13.07126067 4.83223319
6.55024012 16.29800672 6.17030014
2.61801951 11.20823465 10.22075534
8.98987122 10.00856246 5.14322150
10.40757106 3.50556099 22.03266697
6.92527682 5.35304229 19.46723214
9.79046024 14.40873907 4.47487005
4.15495450 18.89712177 1.19740042
4.30109141 7.06597605 4.84505072
-2.31634178 18.44420744 16.80611533
10.06609521 9.64130934 23.22646546
9.75075270 13.95127923 25.08990812
8.43454572 3.28276468 9.28999258
2.70601014 16.03750346 13.52934213
8.79651680 17.67287959 23.59119250
8.95011927 11.35059542 25.71418120
5.33097175 5.26353610 26.85046788
4.66101705 15.89914382 14.92862592
1.51210314 4.78276312 2.43526352
5.34050571 16.52311156 6.29843879
5.64736629 0.03425406 19.26832757
9.82396949 13.54305761 14.22870208
2.28096076 8.43241670 29.41454651
-1.18799627 10.84297758 21.42755980
1.71160998 2.75502795 29.33532426
8.85735828 9.41646718 25.49618338
3.77364519 17.23262225 8.36303860
9.99820513 7.93505906 20.85084428
3.30022664 1.29747235 30.70080238
6.27149052 13.53322239 19.13442047
1.90747245 14.17558930 21.76120436
1.55805200 8.77380836 4.46010789
10.75212810 6.66800810 23.07010273
3.99424054 14.76563796 17.05503689
11.27971717 5.96513550 21.44033020
10.65638097 9.45645900 27.03227095
2.25959213 16.18435071 3.55627618
6.66652386 12.04150733 2.72028199
0.52834385 17.03770612 18.24469934
7.61399004 8.69140504 21.40554238
2.60953463 17.62884799 23.80675772
8.77716267 16.39249379 14.95378578
2.27449722 19.09315956 7.25206691
4.84257190 4.79569490 8.34144958
2.90111422 13.00722287 3.62867223
1.91008263 13.27640392 12.77981168
-1.02644930 10.45473716 26.45116837
4.69614590 5.55991852 12.01732167
3.66371383 11.80050357 27.63121530
2.17390972 15.39352010 14.86013224
3.91154028 7.82693562 28.82217080
3.84608105 9.54048550 15.92180004
-2.02395018 16.57206942 19.14515166
4.13287748 17.60013804 23.88203898
8.70676570 10.12098507 17.69100203
8.55849827 15.57304496 3.50703612
3.84429286 5.03505260 8.20616336
10.41121290 6.19177871 29.96607141
8.00015508 15.14686568 7.84521597
10.21853039 4.80993219 10.30684175
8.09257841 17.31956089 32.52884489
2.97871238 8.14761882 24.79066159
9.64618431 17.17530350 15.96958212
6.38777458 7.44583289 21.52867052
0.08439665 15.31542038 19.74401321
5.19328186 7.82153535 12.57390747
7.54201962 1.28511284 4.28315692
--------------------------------------------------------------------------------------------------------
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 2095739. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 30602. 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 2382 (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 : 2768
total energy-change (2. order) : 0.1229245E+05 (-0.3808425E+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 = 249513.91510234
-Hartree energ DENC = -338943.99205219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3176.35120090
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = -0.02696766
eigenvalues EBANDS = -5814.38106664
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12292.44509480 eV
energy without entropy = 12292.47206246 energy(sigma->0) = 12292.45408402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3032
total energy-change (2. order) :-0.9487987E+04 (-0.9183359E+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 = 249513.91510234
-Hartree energ DENC = -338943.99205219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3176.35120090
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = -0.00319294
eigenvalues EBANDS = -15302.39173965
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2804.45819651 eV
energy without entropy = 2804.46138944 energy(sigma->0) = 2804.45926082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3680
total energy-change (2. order) :-0.2215350E+04 (-0.2129804E+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 = 249513.91510234
-Hartree energ DENC = -338943.99205219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3176.35120090
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = 0.02249245
eigenvalues EBANDS = -17517.76752032
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 589.10810122 eV
energy without entropy = 589.08560878 energy(sigma->0) = 589.10060374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3576
total energy-change (2. order) :-0.3056222E+03 (-0.2804292E+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 = 249513.91510234
-Hartree energ DENC = -338943.99205219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3176.35120090
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = -0.20466734
eigenvalues EBANDS = -17823.16253436
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 283.48592740 eV
energy without entropy = 283.69059473 energy(sigma->0) = 283.55414984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4328
total energy-change (2. order) :-0.2654354E+02 (-0.2537091E+02)
number of electron 1080.0002393 magnetization
augmentation part 326.1984428 magnetization
Broyden mixing:
rms(total) = 0.36787E+03 rms(broyden)= 0.36787E+03
rms(prec ) = 0.36789E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -338943.99205219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3176.35120090
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = -0.13405013
eigenvalues EBANDS = -17849.77668836
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 256.94239060 eV
energy without entropy = 257.07644073 energy(sigma->0) = 256.98707398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3928
total energy-change (2. order) :-0.1335838E+03 (-0.1720145E+03)
number of electron 1080.0002529 magnetization
augmentation part 307.9609875 magnetization
Broyden mixing:
rms(total) = 0.57585E+02 rms(broyden)= 0.57582E+02
rms(prec ) = 0.57927E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8917
0.8917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -341099.65468010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3249.28276910
PAW double counting = 18746198.26455230-18760819.05110035
entropy T*S EENTRO = -0.00221670
eigenvalues EBANDS = -15759.99325687
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 123.35859152 eV
energy without entropy = 123.36080822 energy(sigma->0) = 123.35933042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3784
total energy-change (2. order) :-0.2338986E+03 (-0.3331460E+03)
number of electron 1080.0002373 magnetization
augmentation part 320.8261915 magnetization
Broyden mixing:
rms(total) = 0.76184E+02 rms(broyden)= 0.76182E+02
rms(prec ) = 0.76542E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5726
0.9306 0.2146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -338497.56227114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3199.92767823
PAW double counting = 14808155.02501473-14822846.26419040
entropy T*S EENTRO = -0.07898638
eigenvalues EBANDS = -18476.09981418
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -110.54004500 eV
energy without entropy = -110.46105862 energy(sigma->0) = -110.51371621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) : 0.2337069E+03 (-0.8325323E+02)
number of electron 1080.0002349 magnetization
augmentation part 325.3903107 magnetization
Broyden mixing:
rms(total) = 0.75066E+02 rms(broyden)= 0.75066E+02
rms(prec ) = 0.75181E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4582
0.9138 0.2303 0.2303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -339914.93854575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3206.11286081
PAW double counting = 16036778.51215355-16051500.14919335
entropy T*S EENTRO = -0.05311415
eigenvalues EBANDS = -16800.82985230
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 123.16683295 eV
energy without entropy = 123.21994711 energy(sigma->0) = 123.18453767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3280
total energy-change (2. order) :-0.7175351E+02 (-0.1455522E+02)
number of electron 1080.0002336 magnetization
augmentation part 322.3586360 magnetization
Broyden mixing:
rms(total) = 0.83320E+02 rms(broyden)= 0.83320E+02
rms(prec ) = 0.83576E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6285
0.5659 0.8539 0.5470 0.5470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -338718.84006752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3209.75682686
PAW double counting = 15909129.68050507-15923835.13482811
entropy T*S EENTRO = 0.06117429
eigenvalues EBANDS = -18088.62280781
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 51.41332692 eV
energy without entropy = 51.35215263 energy(sigma->0) = 51.39293549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4016
total energy-change (2. order) :-0.2272811E+04 (-0.6809958E+03)
number of electron 1080.0002542 magnetization
augmentation part 303.9053549 magnetization
Broyden mixing:
rms(total) = 0.12595E+03 rms(broyden)= 0.12595E+03
rms(prec ) = 0.12768E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5260
0.8698 0.6292 0.4203 0.3553 0.3553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -331733.28888693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3224.53397003
PAW double counting = 15877709.26877778-15892323.62869753
entropy T*S EENTRO = 0.10759408
eigenvalues EBANDS = -27452.90328913
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2221.39800756 eV
energy without entropy = -2221.50560163 energy(sigma->0) = -2221.43387225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3304
total energy-change (2. order) : 0.2855775E+03 (-0.1456374E+03)
number of electron 1080.0002517 magnetization
augmentation part 301.8394777 magnetization
Broyden mixing:
rms(total) = 0.13988E+03 rms(broyden)= 0.13987E+03
rms(prec ) = 0.14167E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5502
0.7288 0.9217 0.6534 0.3209 0.3381 0.3381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -334026.09914096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3258.33969168
PAW double counting = 15632747.96685342-15647372.19343618
entropy T*S EENTRO = 0.01075645
eigenvalues EBANDS = -24898.35771170
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1935.82046314 eV
energy without entropy = -1935.83121959 energy(sigma->0) = -1935.82404863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3488
total energy-change (2. order) :-0.5663128E+03 (-0.6216226E+02)
number of electron 1080.0002473 magnetization
augmentation part 297.0518400 magnetization
Broyden mixing:
rms(total) = 0.14585E+03 rms(broyden)= 0.14585E+03
rms(prec ) = 0.14766E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6494
0.8600 0.8600 1.1429 0.5910 0.4238 0.4238 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -330958.70538143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3218.76095828
PAW double counting = 16650426.53715796-16665023.94811313
entropy T*S EENTRO = 0.03119133
eigenvalues EBANDS = -28519.32160157
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2502.13326443 eV
energy without entropy = -2502.16445575 energy(sigma->0) = -2502.14366154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4040
total energy-change (2. order) : 0.1681145E+04 (-0.5776719E+03)
number of electron 1080.0002442 magnetization
augmentation part 305.1649400 magnetization
Broyden mixing:
rms(total) = 0.10229E+03 rms(broyden)= 0.10229E+03
rms(prec ) = 0.10334E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7918
1.2235 1.2235 1.4501 0.8314 0.4966 0.4966 0.3895 0.2233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -340520.08077680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3309.24376790
PAW double counting = 17933586.14356903-17948275.67104587
entropy T*S EENTRO = -0.01423919
eigenvalues EBANDS = -17275.12193426
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -820.98813506 eV
energy without entropy = -820.97389586 energy(sigma->0) = -820.98338866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 5136
total energy-change (2. order) :-0.3125181E+05 (-0.2368456E+05)
number of electron 1080.0001774 magnetization
augmentation part 229.4125586 magnetization
Broyden mixing:
rms(total) = 0.14813E+03 rms(broyden)= 0.14812E+03
rms(prec ) = 0.16677E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6838
1.1777 1.1777 0.9956 0.9956 0.4704 0.4704 0.3998 0.2337 0.2337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -365422.52214569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3761.77606048
PAW double counting = 21096855.89503451-21111790.25751984
entropy T*S EENTRO = 0.02427507
eigenvalues EBANDS = -23832.22554881
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -32072.79732014 eV
energy without entropy = -32072.82159521 energy(sigma->0) = -32072.80541183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) :-0.4560486E+03 (-0.4988530E+04)
number of electron 1080.0002021 magnetization
augmentation part 249.2683123 magnetization
Broyden mixing:
rms(total) = 0.17773E+03 rms(broyden)= 0.17773E+03
rms(prec ) = 0.19590E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6155
1.1777 1.1777 0.9956 0.9956 0.4704 0.4704 0.3999 0.2337 0.2337 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -361840.12707591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3761.39945089
PAW double counting = 21157134.51898303-21171684.03361298
entropy T*S EENTRO = 0.08874371
eigenvalues EBANDS = -28255.20496970
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -32528.84595684 eV
energy without entropy = -32528.93470055 energy(sigma->0) = -32528.87553807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4664
total energy-change (2. order) :-0.1392044E+04 (-0.1488184E+04)
number of electron 1080.0001661 magnetization
augmentation part 204.3624066 magnetization
Broyden mixing:
rms(total) = 0.25052E+03 rms(broyden)= 0.25052E+03
rms(prec ) = 0.26599E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5657
1.1724 1.1724 0.9606 0.9606 0.4788 0.4788 0.3916 0.2421 0.2421 0.1156
0.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -361818.08129976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3762.77908502
PAW double counting = 21147818.53698817-21162370.55822247
entropy T*S EENTRO = 0.14768892
eigenvalues EBANDS = -29668.22695520
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33920.89019118 eV
energy without entropy = -33921.03788010 energy(sigma->0) = -33920.93942082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4752
total energy-change (2. order) : 0.2531136E+03 (-0.3678560E+03)
number of electron 1080.0001266 magnetization
augmentation part 181.5203510 magnetization
Broyden mixing:
rms(total) = 0.30283E+03 rms(broyden)= 0.30283E+03
rms(prec ) = 0.31663E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5215
1.1719 1.1719 0.9589 0.9589 0.4761 0.4761 0.3922 0.1969 0.1969 0.1897
0.0608 0.0084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -361592.50174891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3778.01616785
PAW double counting = 21103913.28805066-21118615.35765224
entropy T*S EENTRO = 0.07038125
eigenvalues EBANDS = -29505.80432315
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33667.77660040 eV
energy without entropy = -33667.84698165 energy(sigma->0) = -33667.80006081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4864
total energy-change (2. order) : 0.1396221E+04 (-0.2755068E+03)
number of electron 1080.0001277 magnetization
augmentation part 177.9351280 magnetization
Broyden mixing:
rms(total) = 0.32572E+03 rms(broyden)= 0.32572E+03
rms(prec ) = 0.33840E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4829
1.1710 1.1710 0.9612 0.9612 0.4745 0.4745 0.3938 0.1974 0.1974 0.1720
0.0479 0.0479 0.0085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -361613.29553166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3782.87593109
PAW double counting = 21177375.69698106-21192434.30097754
entropy T*S EENTRO = -0.00623920
eigenvalues EBANDS = -27737.03834571
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -32271.55565781 eV
energy without entropy = -32271.54941861 energy(sigma->0) = -32271.55357808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4640
total energy-change (2. order) : 0.4200810E+03 (-0.4310584E+02)
number of electron 1080.0001218 magnetization
augmentation part 174.4884836 magnetization
Broyden mixing:
rms(total) = 0.32890E+03 rms(broyden)= 0.32890E+03
rms(prec ) = 0.34142E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4600
1.1803 1.1803 0.9309 0.9309 0.4845 0.4845 0.3770 0.1918 0.1943 0.1943
0.0956 0.0956 0.0915 0.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -361522.98898571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3781.71202491
PAW double counting = 21286350.02150463-21301482.42295155
entropy T*S EENTRO = 0.02821754
eigenvalues EBANDS = -27332.33703716
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31851.47470320 eV
energy without entropy = -31851.50292074 energy(sigma->0) = -31851.48410905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 5032
total energy-change (2. order) : 0.2799436E+03 (-0.1962071E+02)
number of electron 1080.0001277 magnetization
augmentation part 183.1080420 magnetization
Broyden mixing:
rms(total) = 0.33218E+03 rms(broyden)= 0.33218E+03
rms(prec ) = 0.34421E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4376
1.1891 1.1891 0.9006 0.9006 0.4956 0.4956 0.3502 0.2209 0.2209 0.1958
0.1072 0.1072 0.0915 0.0915 0.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -361349.11539855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3779.51391255
PAW double counting = 21025588.34160606-21040719.30632950
entropy T*S EENTRO = -0.07433480
eigenvalues EBANDS = -27225.40310062
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31571.53112071 eV
energy without entropy = -31571.45678591 energy(sigma->0) = -31571.50634245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4904
total energy-change (2. order) : 0.5186355E+03 (-0.1401529E+02)
number of electron 1080.0001456 magnetization
augmentation part 195.3280869 magnetization
Broyden mixing:
rms(total) = 0.33460E+03 rms(broyden)= 0.33460E+03
rms(prec ) = 0.34602E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4109
1.1890 1.1890 0.9007 0.9007 0.4954 0.4954 0.3506 0.2202 0.2202 0.1956
0.1099 0.1099 0.0920 0.0920 0.0086 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -361107.73881793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3778.56812749
PAW double counting = 20805869.95972187-20821014.81154768
entropy T*S EENTRO = -0.00020008
eigenvalues EBANDS = -26933.38538844
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31052.89558063 eV
energy without entropy = -31052.89538054 energy(sigma->0) = -31052.89551393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4656
total energy-change (2. order) : 0.4941452E+03 (-0.1547400E+02)
number of electron 1080.0001326 magnetization
augmentation part 185.8486585 magnetization
Broyden mixing:
rms(total) = 0.33897E+03 rms(broyden)= 0.33897E+03
rms(prec ) = 0.35049E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3938
1.1907 1.1907 0.8983 0.8983 0.4980 0.4980 0.3473 0.2197 0.2197 0.1937
0.1066 0.1066 0.0946 0.0946 0.0896 0.0390 0.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -360936.92823177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3772.90768681
PAW double counting = 20788152.45226140-20803337.16238678
entropy T*S EENTRO = 0.04171047
eigenvalues EBANDS = -26564.57395977
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30558.75039551 eV
energy without entropy = -30558.79210598 energy(sigma->0) = -30558.76429900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4856
total energy-change (2. order) : 0.1029034E+04 (-0.2430906E+02)
number of electron 1080.0001533 magnetization
augmentation part 202.8588485 magnetization
Broyden mixing:
rms(total) = 0.33457E+03 rms(broyden)= 0.33457E+03
rms(prec ) = 0.34555E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3791
1.1884 1.1884 0.9003 0.9003 0.4951 0.4951 0.3496 0.2231 0.2231 0.1955
0.1271 0.1271 0.0938 0.0938 0.0817 0.0817 0.0509 0.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -360473.63768612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3758.24351766
PAW double counting = 20863759.01325845-20878929.00860918
entropy T*S EENTRO = -0.03014916
eigenvalues EBANDS = -25998.80878222
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29529.71592641 eV
energy without entropy = -29529.68577725 energy(sigma->0) = -29529.70587669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4660
total energy-change (2. order) : 0.2556167E+04 (-0.9074291E+02)
number of electron 1080.0001527 magnetization
augmentation part 200.4224173 magnetization
Broyden mixing:
rms(total) = 0.32248E+03 rms(broyden)= 0.32248E+03
rms(prec ) = 0.33367E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3800
1.1678 1.1678 0.9063 0.9063 0.4720 0.4720 0.3603 0.2352 0.2352 0.2502
0.2502 0.2042 0.1243 0.1243 0.0982 0.0982 0.0698 0.0698 0.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -359471.04381615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3724.35668041
PAW double counting = 20805555.52486455-20820728.09390115
entropy T*S EENTRO = -0.01557150
eigenvalues EBANDS = -24408.78931536
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26973.54853506 eV
energy without entropy = -26973.53296357 energy(sigma->0) = -26973.54334457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4832
total energy-change (2. order) : 0.4784329E+04 (-0.2169488E+03)
number of electron 1080.0001860 magnetization
augmentation part 234.3343961 magnetization
Broyden mixing:
rms(total) = 0.29442E+03 rms(broyden)= 0.29442E+03
rms(prec ) = 0.30494E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3769
1.1273 1.1273 0.9032 0.9032 0.3182 0.3182 0.4382 0.4382 0.3443 0.3443
0.3300 0.1995 0.1373 0.1373 0.1158 0.0876 0.0876 0.0948 0.0774 0.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -357203.18474525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3660.49649542
PAW double counting = 20767367.91420392-20782390.42003334
entropy T*S EENTRO = -0.00117500
eigenvalues EBANDS = -21978.53643040
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22189.21916051 eV
energy without entropy = -22189.21798551 energy(sigma->0) = -22189.21876884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4928
total energy-change (2. order) : 0.8562237E+04 (-0.6833671E+03)
number of electron 1080.0002329 magnetization
augmentation part 280.9414766 magnetization
Broyden mixing:
rms(total) = 0.23760E+03 rms(broyden)= 0.23760E+03
rms(prec ) = 0.24713E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3761
1.0524 1.0524 0.9124 0.9124 0.4128 0.4128 0.4630 0.4630 0.3781 0.3781
0.2920 0.2254 0.2254 0.1242 0.1242 0.1152 0.0947 0.0947 0.0784 0.0784
0.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -353370.58338105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3562.38010134
PAW double counting = 20119855.78909724-20134916.50181653
entropy T*S EENTRO = 0.01214168
eigenvalues EBANDS = -17112.59044830
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13626.98178149 eV
energy without entropy = -13626.99392317 energy(sigma->0) = -13626.98582871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 4080
total energy-change (2. order) : 0.8050086E+04 (-0.1027540E+04)
number of electron 1080.0002541 magnetization
augmentation part 302.9112122 magnetization
Broyden mixing:
rms(total) = 0.17873E+03 rms(broyden)= 0.17872E+03
rms(prec ) = 0.18624E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3702
1.0200 1.0200 0.9201 0.9201 0.4571 0.4571 0.4690 0.4690 0.3866 0.3866
0.3086 0.2150 0.2150 0.1901 0.1217 0.1217 0.1137 0.0908 0.0908 0.0812
0.0812 0.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -348696.22590102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3445.76784286
PAW double counting = 19216212.34138610-19231274.32461716
entropy T*S EENTRO = -0.01182125
eigenvalues EBANDS = -13618.95524158
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5576.89582790 eV
energy without entropy = -5576.88400665 energy(sigma->0) = -5576.89188749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 4360
total energy-change (2. order) : 0.7926696E+03 (-0.8921210E+03)
number of electron 1080.0002579 magnetization
augmentation part 310.1757452 magnetization
Broyden mixing:
rms(total) = 0.14847E+03 rms(broyden)= 0.14847E+03
rms(prec ) = 0.15410E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3748
0.9874 0.9874 0.9478 0.9478 0.5144 0.5144 0.4685 0.4685 0.4019 0.4019
0.3164 0.3164 0.2355 0.2032 0.2032 0.1236 0.1236 0.1091 0.0912 0.0912
0.0796 0.0796 0.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -347501.55223494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3418.51225193
PAW double counting = 18274424.51166470-18289414.36433949
entropy T*S EENTRO = 0.02599368
eigenvalues EBANDS = -14065.87207768
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4784.22621765 eV
energy without entropy = -4784.25221134 energy(sigma->0) = -4784.23488222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 4384
total energy-change (2. order) :-0.8470928E+03 (-0.5121072E+03)
number of electron 1080.0002458 magnetization
augmentation part 299.1925862 magnetization
Broyden mixing:
rms(total) = 0.12691E+03 rms(broyden)= 0.12691E+03
rms(prec ) = 0.13253E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3708
0.9791 0.9791 0.9692 0.9692 0.5416 0.5416 0.4085 0.4085 0.4337 0.4337
0.3316 0.3316 0.2476 0.2356 0.2356 0.1238 0.1238 0.1472 0.1076 0.0912
0.0912 0.0798 0.0798 0.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -347897.00600145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3436.06369665
PAW double counting = 16768687.96941940-16783665.51480214
entropy T*S EENTRO = 0.02760598
eigenvalues EBANDS = -14547.37147961
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5631.31903704 eV
energy without entropy = -5631.34664301 energy(sigma->0) = -5631.32823903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2768
total energy-change (2. order) : 0.4892847E+03 (-0.8687887E+04)
number of electron 1080.0002425 magnetization
augmentation part 296.4585468 magnetization
Broyden mixing:
rms(total) = 0.17514E+03 rms(broyden)= 0.17514E+03
rms(prec ) = 0.17963E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3659
0.9493 0.9493 0.9792 0.9792 0.5814 0.5814 0.4142 0.4142 0.4267 0.4267
0.3180 0.3180 0.2490 0.2490 0.2433 0.1815 0.1815 0.1232 0.1232 0.1087
0.0910 0.0910 0.0797 0.0797 0.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -348967.53494667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3465.10540277
PAW double counting = 16104362.78398596-16117723.39480938
entropy T*S EENTRO = -0.02055377
eigenvalues EBANDS = -14633.48594814
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5142.03434510 eV
energy without entropy = -5142.01379132 energy(sigma->0) = -5142.02749384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 4912
total energy-change (2. order) :-0.1352574E+03 (-0.2675538E+03)
number of electron 1080.0002362 magnetization
augmentation part 292.8779211 magnetization
Broyden mixing:
rms(total) = 0.11317E+03 rms(broyden)= 0.11317E+03
rms(prec ) = 0.11848E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3745
0.9254 0.9254 1.0016 1.0016 0.6350 0.6350 0.4389 0.4389 0.4370 0.4370
0.3751 0.3751 0.3195 0.3195 0.2284 0.2142 0.2142 0.1233 0.1233 0.0912
0.0912 0.1119 0.1068 0.0797 0.0797 0.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -347581.25156884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3427.26283902
PAW double counting = 15579919.44863213-15594800.03961654
entropy T*S EENTRO = -0.03901514
eigenvalues EBANDS = -14597.18549164
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5277.29169687 eV
energy without entropy = -5277.25268173 energy(sigma->0) = -5277.27869183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.7735317E+03 (-0.1650141E+03)
number of electron 1080.0002296 magnetization
augmentation part 287.0711536 magnetization
Broyden mixing:
rms(total) = 0.86940E+02 rms(broyden)= 0.86940E+02
rms(prec ) = 0.92883E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3655
1.0038 1.0038 0.9206 0.9206 0.6482 0.6482 0.4481 0.4481 0.4340 0.4340
0.3917 0.3917 0.3238 0.3238 0.2289 0.2143 0.2143 0.1233 0.1233 0.0913
0.0913 0.1091 0.1009 0.0798 0.0798 0.0086 0.0632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -346900.10267986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3402.45592533
PAW double counting = 14783903.20364553-14798639.17853812
entropy T*S EENTRO = 0.09531838
eigenvalues EBANDS = -14624.74621741
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4503.76002200 eV
energy without entropy = -4503.85534038 energy(sigma->0) = -4503.79179479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 4744
total energy-change (2. order) : 0.1852037E+02 (-0.3283422E+03)
number of electron 1080.0002354 magnetization
augmentation part 291.6254803 magnetization
Broyden mixing:
rms(total) = 0.71466E+02 rms(broyden)= 0.71455E+02
rms(prec ) = 0.77323E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3598
1.0236 1.0236 0.9049 0.9049 0.6356 0.6356 0.4471 0.4471 0.4495 0.4495
0.3891 0.3891 0.3141 0.3141 0.2286 0.2204 0.2204 0.1453 0.1233 0.1233
0.0912 0.0912 0.1138 0.1138 0.1079 0.0797 0.0797 0.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -346459.61060578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3393.09489156
PAW double counting = 14488673.38343341-14503352.74597209
entropy T*S EENTRO = 0.07171237
eigenvalues EBANDS = -15093.94563768
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4485.23965406 eV
energy without entropy = -4485.31136643 energy(sigma->0) = -4485.26355818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.3834389E+03 (-0.4680904E+03)
number of electron 1080.0002281 magnetization
augmentation part 285.5206618 magnetization
Broyden mixing:
rms(total) = 0.68675E+02 rms(broyden)= 0.68668E+02
rms(prec ) = 0.74877E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3488
1.0251 1.0251 0.9047 0.9047 0.6383 0.6383 0.4459 0.4459 0.4509 0.4509
0.3878 0.3878 0.3132 0.3132 0.2211 0.2211 0.2283 0.1233 0.1233 0.0867
0.0867 0.0912 0.0912 0.1170 0.1170 0.1078 0.0797 0.0797 0.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -346439.12193882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3391.60079216
PAW double counting = 14587407.98515772-14602125.22835249
entropy T*S EENTRO = 0.14405811
eigenvalues EBANDS = -14691.69296541
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4101.80072459 eV
energy without entropy = -4101.94478270 energy(sigma->0) = -4101.84874396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 4692
total energy-change (2. order) :-0.4656890E+02 (-0.5425018E+02)
number of electron 1080.0002287 magnetization
augmentation part 285.1347594 magnetization
Broyden mixing:
rms(total) = 0.66208E+02 rms(broyden)= 0.66208E+02
rms(prec ) = 0.72523E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3522
1.0340 1.0340 0.9104 0.9104 0.6423 0.6423 0.4399 0.4399 0.4562 0.4562
0.3739 0.3739 0.2416 0.2416 0.3193 0.3193 0.2280 0.2188 0.2188 0.1233
0.1233 0.1253 0.1253 0.0912 0.0912 0.1089 0.1089 0.0797 0.0797 0.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -346436.86198338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3387.87671380
PAW double counting = 14521820.91111207-14536542.96431086
entropy T*S EENTRO = 0.03946886
eigenvalues EBANDS = -14731.88314838
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4148.36962375 eV
energy without entropy = -4148.40909261 energy(sigma->0) = -4148.38278004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 4576
total energy-change (2. order) :-0.2490265E+03 (-0.1165812E+02)
number of electron 1080.0002281 magnetization
augmentation part 285.5426893 magnetization
Broyden mixing:
rms(total) = 0.65294E+02 rms(broyden)= 0.65294E+02
rms(prec ) = 0.72005E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3520
1.0276 1.0276 0.9110 0.9110 0.6501 0.6501 0.4418 0.4418 0.4582 0.4582
0.3789 0.3789 0.3198 0.3198 0.3173 0.3173 0.2289 0.2193 0.2193 0.1233
0.1233 0.1416 0.1416 0.1232 0.1232 0.0912 0.0912 0.1079 0.0797 0.0797
0.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -346632.99986330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3392.80090676
PAW double counting = 14604515.50032886-14619250.47401312
entropy T*S EENTRO = 0.01485098
eigenvalues EBANDS = -14776.75083623
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4397.39610192 eV
energy without entropy = -4397.41095290 energy(sigma->0) = -4397.40105224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 4632
total energy-change (2. order) :-0.1998576E+02 (-0.2773247E+01)
number of electron 1080.0002287 magnetization
augmentation part 285.7580684 magnetization
Broyden mixing:
rms(total) = 0.64231E+02 rms(broyden)= 0.64231E+02
rms(prec ) = 0.71237E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3660
1.0105 1.0105 0.8933 0.8933 0.6318 0.6318 0.5872 0.4591 0.4591 0.4620
0.4620 0.4046 0.4046 0.3707 0.3707 0.2604 0.2604 0.2483 0.2483 0.2451
0.2042 0.2042 0.1233 0.1233 0.1614 0.0912 0.0912 0.1227 0.1080 0.0797
0.0797 0.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -346691.11782965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3392.27818375
PAW double counting = 14499979.55037348-14514700.99241639
entropy T*S EENTRO = -0.02680466
eigenvalues EBANDS = -14751.58589218
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4417.38186150 eV
energy without entropy = -4417.35505684 energy(sigma->0) = -4417.37292661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 4024
total energy-change (2. order) :-0.2783412E+02 (-0.7799642E+01)
number of electron 1080.0002331 magnetization
augmentation part 287.8868936 magnetization
Broyden mixing:
rms(total) = 0.56141E+02 rms(broyden)= 0.56141E+02
rms(prec ) = 0.64079E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3728
1.1105 1.1105 0.7920 0.7920 0.6595 0.6643 0.6643 0.5057 0.5057 0.4317
0.4317 0.4553 0.4553 0.4021 0.4021 0.3101 0.3101 0.2445 0.2445 0.2246
0.2070 0.2070 0.1233 0.1233 0.1722 0.1722 0.0912 0.0912 0.1219 0.1080
0.0797 0.0797 0.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -346752.14153114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3395.71596474
PAW double counting = 14151159.77190842-14165824.60876302
entropy T*S EENTRO = -0.14510334
eigenvalues EBANDS = -14778.32098025
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4445.21598045 eV
energy without entropy = -4445.07087711 energy(sigma->0) = -4445.16761267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) : 0.2371807E+04 (-0.8874359E+03)
number of electron 1080.0002398 magnetization
augmentation part 318.2912764 magnetization
Broyden mixing:
rms(total) = 0.50188E+02 rms(broyden)= 0.50147E+02
rms(prec ) = 0.52668E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3728
1.1689 1.1689 0.7336 0.6744 0.6744 0.7274 0.7274 0.5413 0.5413 0.4495
0.4495 0.4547 0.4547 0.3982 0.3982 0.3343 0.3343 0.2454 0.2454 0.2254
0.2011 0.2011 0.1233 0.1233 0.1733 0.1733 0.1533 0.0912 0.0912 0.1224
0.1080 0.0797 0.0797 0.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -343522.85797820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3319.38593296
PAW double counting = 14668965.97345814-14683536.21542427
entropy T*S EENTRO = 0.00469566
eigenvalues EBANDS = -15654.21265652
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2073.40944809 eV
energy without entropy = -2073.41414375 energy(sigma->0) = -2073.41101331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3648
total energy-change (2. order) :-0.1660323E+04 (-0.3289735E+04)
number of electron 1080.0002527 magnetization
augmentation part 317.3986957 magnetization
Broyden mixing:
rms(total) = 0.42495E+02 rms(broyden)= 0.42439E+02
rms(prec ) = 0.44412E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3733
1.2307 1.2307 0.7889 0.6818 0.6818 0.6760 0.6760 0.5675 0.5675 0.4644
0.4644 0.4518 0.4518 0.3951 0.3951 0.3344 0.3344 0.2503 0.2503 0.2250
0.2044 0.2044 0.1860 0.1860 0.1233 0.1233 0.1695 0.1695 0.0912 0.0912
0.1220 0.1080 0.0797 0.0797 0.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -342805.53975408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3313.49507083
PAW double counting = 14051232.47602206-14065814.75653655
entropy T*S EENTRO = -0.10552195
eigenvalues EBANDS = -18013.81430130
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3733.73249685 eV
energy without entropy = -3733.62697490 energy(sigma->0) = -3733.69732287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 4320
total energy-change (2. order) :-0.5082688E+11 (-0.2119594E+11)
number of electron 1080.4835739 magnetization
augmentation part 304.2846428 magnetization
Broyden mixing:
rms(total) = 0.29495E+03 rms(broyden)= 0.29494E+03
rms(prec ) = 0.29563E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3633
1.2151 1.2151 0.7811 0.6786 0.6786 0.6837 0.6837 0.5705 0.5705 0.4592
0.4592 0.4625 0.4625 0.3944 0.3944 0.3390 0.3390 0.2531 0.2531 0.2239
0.2032 0.2032 0.1834 0.1834 0.1233 0.1233 0.1676 0.1676 0.0912 0.0912
0.1219 0.1080 0.0797 0.0797 0.0271 0.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -342362.29235531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3302.94896708
PAW double counting = 13651832.64189958-13665527.05869469
entropy T*S EENTRO = -0.02800889
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3136
total energy-change (2. order) : 0.5081993E+11 (-0.4115384E+07)
number of electron 1052.5515688 magnetization
augmentation part 231.5495696 magnetization
Broyden mixing:
rms(total) = 0.47321E+03 rms(broyden)= 0.47319E+03
rms(prec ) = 0.47394E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3535
1.2154 1.2154 0.7801 0.6786 0.6786 0.6842 0.6842 0.5685 0.5685 0.4598
0.4598 0.4628 0.4628 0.3942 0.3942 0.3395 0.3395 0.2531 0.2531 0.2239
0.2029 0.2029 0.1838 0.1838 0.1233 0.1233 0.1675 0.1675 0.1219 0.0912
0.0912 0.1080 0.0797 0.0797 0.0288 0.0005 0.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -342386.85981651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3309.38519751
PAW double counting = 13602185.68507456-13616740.95912333
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -6971108.04871573
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6956386.27906145 eV
energy without entropy = -6956386.28485935 energy(sigma->0) = -6956386.28099408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.5645810E+07 (-0.6413775E+05)
number of electron 1033.9048425 magnetization
augmentation part 527.9787129 magnetization
Broyden mixing:
rms(total) = 0.14700E+03 rms(broyden)= 0.14694E+03
rms(prec ) = 0.14906E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3441
1.2141 1.2141 0.7800 0.6788 0.6788 0.6803 0.6803 0.5724 0.5724 0.4571
0.4571 0.4651 0.4651 0.3923 0.3923 0.3414 0.3414 0.2523 0.2523 0.2238
0.2020 0.2020 0.1835 0.1835 0.1233 0.1233 0.1677 0.1677 0.1220 0.0912
0.0912 0.1080 0.0797 0.0797 0.0263 0.0025 0.0025 0.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -342354.75738949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3292.13977587
PAW double counting = 13592559.03990512-13607124.60434944
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -1325302.52273617
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1310576.19226998 eV
energy without entropy = -1310576.19226998 energy(sigma->0) = -1310576.19226998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 3344
total energy-change (2. order) : 0.6500679E+06 (-0.9357342E+04)
number of electron 852.1565668 magnetization
augmentation part 524.8436499 magnetization
Broyden mixing:
rms(total) = 0.13026E+03 rms(broyden)= 0.13024E+03
rms(prec ) = 0.13271E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3349
1.1846 1.1846 0.7879 0.6809 0.6809 0.6732 0.6732 0.5838 0.5838 0.4575
0.4575 0.4639 0.4639 0.3871 0.3871 0.3268 0.3268 0.2511 0.2511 0.2285
0.2130 0.2130 0.1836 0.1836 0.1233 0.1233 0.1683 0.1683 0.1219 0.1080
0.0912 0.0912 0.0797 0.0797 0.0248 0.0248 0.0176 0.0014 0.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -342641.28727104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3248.00455253
PAW double counting = 13468339.56406992-13483306.02840986
entropy T*S EENTRO = 0.00660022
eigenvalues EBANDS = -674503.09475182
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -660508.32268590 eV
energy without entropy = -660508.32928612 energy(sigma->0) = -660508.32488597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 2820
total energy-change (2. order) :-0.5423560E+08 (-0.1021205E+05)
number of electron 793.9372398 magnetization
augmentation part 529.0819919 magnetization
Broyden mixing:
rms(total) = 0.15065E+03 rms(broyden)= 0.15065E+03
rms(prec ) = 0.15374E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3282
1.1907 1.1907 0.7776 0.6762 0.6762 0.6854 0.6854 0.5626 0.5626 0.4609
0.4609 0.4722 0.4722 0.3827 0.3827 0.3235 0.3235 0.2505 0.2505 0.2334
0.2149 0.2149 0.1842 0.1842 0.1667 0.1667 0.1233 0.1233 0.1218 0.1080
0.0912 0.0912 0.0797 0.0797 0.0450 0.0445 0.0445 0.0014 0.0141 0.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -342247.63868963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3032.63921191
PAW double counting = 13222513.49295266-13237416.96353934
entropy T*S EENTRO = 0.00648877
eigenvalues EBANDS = -54910339.62537903
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54896103.57643054 eV
energy without entropy =-54896103.58291930 energy(sigma->0) =-54896103.57859346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2956
total energy-change (2. order) : 0.2520308E+07 (-0.2339655E+06)
number of electron 727.2224179 magnetization
augmentation part 498.0714134 magnetization
Broyden mixing:
rms(total) = 0.16695E+03 rms(broyden)= 0.16694E+03
rms(prec ) = 0.17262E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3214
1.1975 1.1975 0.7731 0.6782 0.6782 0.6760 0.6760 0.5718 0.5718 0.4586
0.4586 0.4719 0.4719 0.3825 0.3825 0.3290 0.3290 0.2512 0.2512 0.2330
0.2105 0.2105 0.1848 0.1848 0.1650 0.1650 0.1233 0.1233 0.1218 0.1080
0.0912 0.0912 0.0797 0.0797 0.0590 0.0511 0.0511 0.0145 0.0086 0.0014
0.0124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -342605.00142006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2994.89263324
PAW double counting = 13185550.98449652-13200561.81796405
entropy T*S EENTRO = -0.02425974
eigenvalues EBANDS = -52389529.07450964
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52375795.52849960 eV
energy without entropy =-52375795.50423986 energy(sigma->0) =-52375795.52041302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 3952
total energy-change (2. order) :-0.9832541E+08 (-0.3958970E+06)
number of electron 770.9129277 magnetization
augmentation part 524.7759419 magnetization
Broyden mixing:
rms(total) = 0.92413E+03 rms(broyden)= 0.92401E+03
rms(prec ) = 0.92597E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3137
1.1974 1.1974 0.7732 0.6782 0.6782 0.6760 0.6760 0.5719 0.5719 0.4586
0.4586 0.4719 0.4719 0.3825 0.3825 0.3291 0.3291 0.2511 0.2511 0.2330
0.2104 0.2104 0.1848 0.1848 0.1650 0.1650 0.1233 0.1233 0.1218 0.1080
0.0912 0.0912 0.0797 0.0797 0.0591 0.0511 0.0511 0.0145 0.0122 0.0086
0.0002 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -342556.64381047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2935.75377687
PAW double counting = 13162614.75137269-13177455.81183138
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 4056
total energy-change (2. order) : 0.8605471E+08 (-0.1096278E+08)
number of electron 877.5645328 magnetization
augmentation part 384.3035317 magnetization
Broyden mixing:
rms(total) = 0.30391E+05 rms(broyden)= 0.30391E+05
rms(prec ) = 0.30391E+05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3063
1.2016 1.2016 0.7710 0.6766 0.6766 0.6778 0.6778 0.5683 0.5683 0.4603
0.4603 0.4674 0.4674 0.3844 0.3844 0.3169 0.3169 0.2567 0.2567 0.2331
0.2174 0.2174 0.1825 0.1825 0.1647 0.1647 0.1233 0.1233 0.1217 0.1080
0.0912 0.0912 0.0797 0.0797 0.0564 0.0516 0.0516 0.0145 0.0127 0.0086
0.0008 0.0011 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 249513.91510234
-Hartree energ DENC = -342596.52107726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3047.76765450
PAW double counting = 13143124.56384552-13158221.98221000
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -64660204.65568194
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64646496.30914713 eV
energy without entropy =-64646496.31494504 energy(sigma->0) =-64646496.31107977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| ERROR FEXCP: supplied Exchange-correletion table |
| is too small, maximal index : 6262 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------