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 2023.04.22 14:22:14
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-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.77 0.99
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Cl 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 5 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (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 0.798 0.056 0.284- 45 1.78 82 1.78 72 1.87 51 1.88 79 1.90 58 1.99
2 0.801 0.052 0.223- 84 1.75 43 1.76 58 1.85 79 1.91 50 1.91 73 1.92
3 0.042 0.302 0.275- 56 1.68 61 1.68 60 1.69 49 1.76 46 1.77
4 0.040 0.305 0.217- 47 1.76 57 1.77 48 1.77 54 1.80 61 1.99
5 0.791 0.303 0.203- 74 1.66 57 1.66 44 1.66 43 1.67 10 2.58
6 0.844 0.309 0.307- 75 1.54 56 1.67 42 1.75 45 1.78
7 0.050 0.051 0.202- 53 1.66 50 1.66 87 1.69 48 1.69 9 2.51
8 0.050 0.055 0.302- 52 1.64 51 1.65 89 1.69 46 1.70 9 2.51
9 0.050 0.051 0.252- 46 1.76 87 1.78 58 1.78 59 1.78 89 1.79 48 1.89 8 2.51 7 2.51
10 0.794 0.302 0.255- 80 1.72 42 1.75 45 1.81 61 1.82 44 1.83 43 1.86 5 2.58
11 0.299 0.054 0.284- 65 1.76 102 1.77 52 1.84 71 1.87 78 1.93 59 1.97
12 0.299 0.052 0.223- 104 1.77 63 1.78 59 1.85 78 1.89 70 1.91 53 1.92
13 0.537 0.303 0.277- 76 1.69 81 1.69 80 1.70 69 1.76 66 1.77
14 0.541 0.302 0.218- 67 1.74 68 1.75 77 1.76 74 1.79 81 2.03
15 0.293 0.304 0.203- 54 1.64 77 1.67 63 1.67 64 1.68 20 2.61
16 0.333 0.300 0.308- 55 1.55 76 1.65 65 1.78 62 1.78
17 0.550 0.050 0.203- 73 1.65 70 1.66 107 1.69 68 1.70 19 2.53
18 0.549 0.056 0.303- 72 1.65 71 1.65 109 1.69 66 1.70 19 2.50
19 0.550 0.051 0.253- 66 1.75 107 1.77 78 1.79 79 1.79 109 1.80 68 1.88 18 2.50 17 2.53
20 0.294 0.300 0.255- 60 1.71 81 1.77 65 1.77 62 1.78 63 1.85 64 1.92 15 2.61
21 0.810 0.549 0.282- 42 1.77 85 1.78 91 1.83 98 1.86 112 1.91 119 1.91
22 0.792 0.553 0.224- 90 1.70 83 1.77 44 1.78 119 1.85 98 1.89 113 1.95
23 0.049 0.801 0.282- 86 1.77 89 1.78 96 1.84 101 1.89 95 1.90 100 1.91
24 0.051 0.799 0.222- 88 1.77 87 1.79 94 1.88 97 1.89 100 1.90 101 1.92
25 0.797 0.801 0.203- 97 1.66 114 1.66 83 1.68 84 1.69 30 2.52
26 0.802 0.801 0.304- 96 1.67 115 1.67 85 1.71 82 1.72 30 2.54
27 0.021 0.555 0.197- 93 1.55 90 1.63 88 1.76 47 1.78 29 2.66
28 0.051 0.549 0.301- 91 1.62 92 1.63 86 1.68 49 1.69 29 2.56
29 0.053 0.552 0.249- 88 1.75 49 1.78 98 1.81 99 1.81 47 1.82 86 1.85 28 2.56 27 2.66
30 0.800 0.803 0.254- 101 1.79 83 1.79 85 1.79 120 1.80 84 1.81 82 1.81 25 2.52 26 2.54
31 0.294 0.548 0.286- 111 1.72 92 1.77 62 1.78 105 1.81 99 1.98 118 2.01
32 0.320 0.551 0.229- 118 1.67 103 1.74 64 1.74 110 1.79 99 1.80
33 0.551 0.801 0.285- 106 1.78 109 1.78 115 1.84 116 1.88 120 1.91 121 1.95
34 0.550 0.801 0.225- 107 1.77 108 1.78 120 1.88 114 1.88 121 1.88 117 1.90
35 0.302 0.800 0.203- 94 1.65 117 1.66 104 1.69 103 1.70 40 2.52
36 0.299 0.802 0.303- 95 1.65 116 1.66 105 1.69 102 1.69 40 2.50
37 0.545 0.553 0.204- 113 1.62 110 1.67 108 1.68 67 1.68 39 2.59
38 0.542 0.546 0.308- 111 1.69 106 1.76 69 1.76 112 1.88 39 2.60
39 0.556 0.554 0.256- 119 1.74 69 1.75 106 1.77 118 1.78 108 1.79 67 1.97 37 2.59 38 2.60
40 0.299 0.802 0.253- 100 1.78 121 1.79 102 1.79 104 1.79 105 1.80 103 1.83 36 2.50 35 2.52
41 0.690 0.666 0.385- 177 1.88 179 1.99 180 2.39 178 2.39
42 0.810 0.400 0.281- 6 1.75 10 1.75 21 1.77
43 0.793 0.201 0.226- 5 1.67 2 1.76 10 1.86
44 0.789 0.402 0.227- 5 1.66 22 1.78 10 1.83
45 0.804 0.206 0.283- 1 1.78 6 1.78 10 1.81
46 0.052 0.154 0.277- 8 1.70 9 1.76 3 1.77
47 0.050 0.452 0.222- 4 1.76 27 1.78 29 1.82
48 0.050 0.158 0.224- 7 1.69 4 1.77 9 1.89
49 0.054 0.451 0.276- 28 1.69 3 1.76 29 1.78
50 0.911 0.052 0.195- 7 1.66 2 1.91
51 0.915 0.057 0.310- 8 1.65 1 1.88
52 0.186 0.053 0.309- 8 1.64 11 1.84
53 0.188 0.050 0.195- 7 1.66 12 1.92
54 0.159 0.302 0.194- 15 1.64 4 1.80
55 0.251 0.300 0.332- 16 1.55
56 0.985 0.304 0.305- 6 1.67 3 1.68
57 0.926 0.304 0.194- 5 1.66 4 1.77
58 0.899 0.056 0.252- 9 1.78 2 1.85 1 1.99
59 0.201 0.053 0.252- 9 1.78 12 1.85 11 1.97
60 0.150 0.302 0.252- 3 1.69 20 1.71
61 0.947 0.302 0.250- 3 1.68 10 1.82 4 1.99
62 0.299 0.398 0.282- 16 1.78 20 1.78 31 1.78
63 0.297 0.202 0.226- 15 1.67 12 1.78 20 1.85
64 0.296 0.406 0.226- 15 1.68 32 1.74 20 1.92
65 0.300 0.203 0.282- 11 1.76 20 1.77 16 1.78
66 0.550 0.154 0.279- 18 1.70 19 1.75 13 1.77
67 0.548 0.445 0.226- 37 1.68 14 1.74 39 1.97
68 0.549 0.158 0.225- 17 1.70 14 1.75 19 1.88
69 0.554 0.451 0.281- 39 1.75 13 1.76 38 1.76
70 0.412 0.050 0.196- 17 1.66 12 1.91
71 0.412 0.056 0.310- 18 1.65 11 1.87
72 0.685 0.057 0.310- 18 1.65 1 1.87
73 0.687 0.051 0.196- 17 1.65 2 1.92
74 0.655 0.302 0.194- 5 1.66 14 1.79
75 0.773 0.334 0.332- 6 1.54
76 0.473 0.300 0.307- 16 1.65 13 1.69
77 0.430 0.304 0.194- 15 1.67 14 1.76
78 0.398 0.055 0.253- 19 1.79 12 1.89 11 1.93
79 0.701 0.055 0.254- 19 1.79 1 1.90 2 1.91
80 0.648 0.302 0.255- 13 1.70 10 1.72
81 0.443 0.303 0.251- 13 1.69 20 1.77 14 2.03
82 0.801 0.906 0.280- 26 1.72 1 1.78 30 1.81
83 0.795 0.702 0.227- 25 1.68 22 1.77 30 1.79
84 0.799 0.905 0.227- 25 1.69 2 1.75 30 1.81
85 0.801 0.700 0.280- 26 1.71 21 1.78 30 1.79
86 0.052 0.653 0.278- 28 1.68 23 1.77 29 1.85
87 0.049 0.950 0.225- 7 1.69 9 1.78 24 1.79
88 0.053 0.649 0.223- 29 1.75 27 1.76 24 1.77
89 0.049 0.951 0.279- 8 1.69 23 1.78 9 1.79
90 0.884 0.553 0.197- 27 1.63 22 1.70
91 0.918 0.548 0.309- 28 1.62 21 1.83
92 0.183 0.548 0.310- 28 1.63 31 1.77
93 0.110 0.554 0.174- 27 1.55
94 0.165 0.801 0.196- 35 1.65 24 1.88
95 0.161 0.802 0.310- 36 1.65 23 1.90
96 0.942 0.801 0.309- 26 1.67 23 1.84
97 0.934 0.800 0.196- 25 1.66 24 1.89
98 0.900 0.551 0.252- 29 1.81 21 1.86 22 1.89
99 0.206 0.550 0.252- 32 1.80 29 1.81 31 1.98
100 0.149 0.801 0.252- 40 1.78 24 1.90 23 1.91
101 0.951 0.801 0.252- 30 1.79 23 1.89 24 1.92
102 0.299 0.905 0.280- 36 1.69 11 1.77 40 1.79
103 0.300 0.697 0.227- 35 1.70 32 1.74 40 1.83
104 0.302 0.902 0.226- 35 1.69 12 1.77 40 1.79
105 0.298 0.699 0.280- 36 1.69 40 1.80 31 1.81
106 0.553 0.651 0.283- 38 1.76 39 1.77 33 1.78
107 0.550 0.951 0.227- 17 1.69 19 1.77 34 1.77
108 0.549 0.651 0.229- 37 1.68 34 1.78 39 1.79
109 0.549 0.951 0.280- 18 1.69 33 1.78 19 1.80
110 0.405 0.553 0.199- 37 1.67 32 1.79
111 0.399 0.549 0.310- 38 1.69 31 1.72
112 0.701 0.545 0.311- 38 1.88 21 1.91
113 0.677 0.554 0.196- 37 1.62 22 1.95
114 0.659 0.802 0.197- 25 1.66 34 1.88
115 0.663 0.804 0.310- 26 1.67 33 1.84
116 0.436 0.802 0.311- 36 1.66 33 1.88
117 0.440 0.798 0.197- 35 1.66 34 1.90
118 0.405 0.548 0.255- 32 1.67 39 1.78 31 2.01
119 0.703 0.550 0.254- 39 1.74 22 1.85 21 1.91
120 0.648 0.802 0.254- 30 1.80 34 1.88 33 1.91
121 0.451 0.800 0.254- 40 1.79 34 1.88 33 1.95
122 0.670 0.473 0.331-
123 0.437 0.386 0.853-
124 0.330 0.405 0.834-
125 0.427 0.656 0.837- 160 1.15
126 0.467 0.422 0.811- 161 1.08
127 0.570 0.530 0.815- 161 1.11
128 0.454 0.654 0.786- 162 1.09
129 0.352 0.546 0.782- 162 1.09
130 0.494 0.420 0.761- 163 1.09
131 0.596 0.528 0.765- 163 1.09
132 0.480 0.653 0.736- 164 1.10
133 0.377 0.545 0.732- 164 1.10
134 0.519 0.420 0.711- 165 1.10
135 0.622 0.528 0.714- 165 1.10
136 0.506 0.652 0.686- 166 1.10
137 0.403 0.545 0.682- 166 1.10
138 0.546 0.419 0.661- 167 1.10
139 0.648 0.527 0.664- 167 1.10
140 0.532 0.649 0.635- 168 1.10
141 0.429 0.542 0.632- 168 1.10
142 0.570 0.413 0.611- 169 1.10
143 0.672 0.522 0.614- 169 1.10
144 0.553 0.642 0.584- 170 1.10
145 0.451 0.534 0.582- 170 1.10
146 0.592 0.406 0.561- 171 1.10
147 0.694 0.515 0.563- 171 1.10
148 0.569 0.637 0.535- 172 1.10
149 0.473 0.523 0.531- 172 1.10
150 0.623 0.409 0.509- 173 1.10
151 0.719 0.522 0.514- 173 1.10
152 0.585 0.645 0.487- 174 1.10
153 0.503 0.524 0.480- 174 1.10
154 0.668 0.435 0.458- 175 1.10
155 0.752 0.552 0.466- 175 1.09
156 0.613 0.675 0.440- 176 1.10
157 0.542 0.552 0.430- 176 1.07
158 0.716 0.487 0.404- 177 1.08
159 0.794 0.589 0.423- 177 1.14
160 0.414 0.560 0.834- 125 1.15 161 1.43
161 0.478 0.514 0.812- 126 1.08 127 1.11 160 1.43 162 1.54
162 0.442 0.563 0.785- 128 1.09 129 1.09 163 1.51 161 1.54
163 0.506 0.512 0.762- 131 1.09 130 1.09 164 1.51 162 1.51
164 0.468 0.561 0.735- 133 1.10 132 1.10 165 1.51 163 1.51
165 0.531 0.512 0.711- 134 1.10 135 1.10 166 1.51 164 1.51
166 0.494 0.560 0.685- 137 1.10 136 1.10 167 1.51 165 1.51
167 0.557 0.511 0.661- 138 1.10 139 1.10 168 1.51 166 1.51
168 0.520 0.557 0.635- 140 1.10 141 1.10 167 1.51 169 1.51
169 0.581 0.506 0.611- 143 1.10 142 1.10 170 1.51 168 1.51
170 0.542 0.550 0.584- 144 1.10 145 1.10 169 1.51 171 1.51
171 0.603 0.499 0.561- 147 1.10 146 1.10 172 1.51 170 1.51
172 0.563 0.544 0.534- 149 1.10 148 1.10 171 1.51 173 1.51
173 0.630 0.502 0.511- 151 1.10 150 1.10 174 1.51 172 1.51
174 0.589 0.552 0.485- 153 1.10 152 1.10 173 1.51 175 1.51
175 0.666 0.526 0.461- 155 1.09 154 1.10 174 1.51 176 1.51
176 0.623 0.584 0.436- 157 1.07 156 1.10 177 1.48 175 1.51
177 0.706 0.568 0.414- 158 1.08 159 1.14 176 1.48 41 1.88
178 0.502 0.609 0.373- 41 2.39
179 0.665 0.819 0.400- 41 1.99
180 0.831 0.781 0.364- 41 2.39
LATTYP: Found a simple tetragonal cell.
ALAT = 11.8052891300
C/A-ratio = 4.2353897011
Lattice vectors:
A1 = ( 11.8052891300, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 11.8052891300, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 50.0000000000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic 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 : 6968.2426
direct lattice vectors reciprocal lattice vectors
11.805289130 0.000000000 0.000000000 0.084707794 0.000000000 0.000000000
0.000000000 11.805289130 0.000000000 0.000000000 0.084707794 0.000000000
0.000000000 0.000000000 50.000000000 0.000000000 0.000000000 0.020000000
length of vectors
11.805289130 11.805289130 50.000000000 0.084707794 0.084707794 0.020000000
position of ions in fractional coordinates (direct lattice)
0.798116810 0.055876490 0.284151890
0.800713900 0.052370210 0.223460570
0.041825860 0.302295810 0.274677050
0.040496500 0.304789580 0.216625890
0.791020270 0.303002850 0.203060780
0.843967280 0.309494720 0.307315240
0.049692900 0.051081170 0.201573470
0.050282100 0.054572070 0.302006610
0.049859890 0.050520520 0.251796180
0.794130940 0.302073730 0.254727060
0.299393590 0.054332020 0.283797750
0.299046970 0.051576300 0.223253310
0.537179180 0.303457660 0.276699130
0.541042660 0.302083650 0.217794630
0.293469400 0.303570720 0.202917450
0.333148620 0.300276480 0.307994380
0.549866630 0.050206660 0.202772160
0.548773420 0.055630000 0.303274040
0.549809360 0.051168710 0.253304650
0.294224460 0.299892740 0.255023220
0.810105680 0.549395230 0.282454440
0.792493660 0.552532300 0.223562300
0.048864420 0.801086280 0.282317970
0.050578410 0.799311640 0.222062790
0.797481680 0.801408410 0.203369550
0.802004220 0.801324440 0.304472930
0.021256130 0.554712070 0.196583950
0.050830400 0.548999030 0.300508330
0.052534340 0.552083670 0.249262840
0.800008270 0.803104730 0.253709400
0.294438710 0.547815710 0.285880070
0.320414670 0.551233580 0.228723910
0.551121870 0.801185850 0.284730330
0.550343270 0.801264180 0.224577990
0.301514210 0.799777360 0.203016390
0.298589670 0.801829210 0.303421290
0.544734340 0.552762700 0.204393250
0.542098380 0.546126810 0.308045570
0.556144260 0.554181050 0.256155900
0.299165680 0.802223710 0.253475610
0.689956060 0.665636630 0.384899230
0.809720070 0.399778940 0.280883040
0.792598190 0.201019420 0.226268660
0.789357950 0.402201020 0.226722990
0.804162780 0.206432230 0.283044500
0.052349260 0.153518780 0.277250450
0.050322690 0.451721360 0.221696970
0.049572910 0.158283540 0.223896900
0.053560620 0.451193420 0.275708990
0.911131120 0.051676490 0.195487280
0.914564730 0.057101510 0.309708780
0.186096210 0.053419240 0.309093460
0.187913350 0.050285980 0.195304150
0.159423210 0.302331090 0.194036020
0.251064130 0.300030090 0.332177460
0.984834420 0.304228510 0.305493450
0.926210980 0.303729200 0.193769390
0.898945000 0.055902390 0.252178170
0.200974610 0.053221570 0.252035280
0.150174280 0.302143990 0.252461950
0.946571750 0.302481300 0.249613220
0.298512490 0.397700120 0.282153810
0.296823760 0.201698600 0.226098050
0.295594510 0.406428640 0.226072210
0.300225160 0.203216840 0.282010360
0.549884550 0.154002570 0.278570350
0.548457530 0.444875050 0.226313080
0.549140630 0.157821420 0.225290150
0.554121460 0.450651940 0.281068950
0.412411960 0.050478970 0.196129710
0.411957620 0.055834600 0.310212440
0.685331040 0.057438410 0.310277000
0.686731310 0.050562200 0.196006990
0.655429740 0.301894150 0.194342590
0.772570020 0.333893580 0.332451260
0.473138960 0.299910980 0.306816610
0.429964090 0.304013270 0.194287770
0.398346150 0.054567620 0.252994340
0.701425300 0.055145650 0.253659380
0.648491690 0.302225300 0.255017540
0.443141640 0.303063100 0.251255280
0.801464770 0.905931820 0.280462370
0.794660190 0.701580620 0.227258410
0.798577740 0.904612250 0.226709200
0.801270280 0.699890210 0.280067780
0.052136560 0.652506200 0.277573050
0.049340410 0.950037030 0.225378910
0.052527690 0.649460930 0.222790580
0.048826350 0.950755220 0.278785230
0.883578960 0.552642550 0.197303240
0.917984150 0.547612820 0.308626240
0.183020720 0.548272770 0.309591250
0.110345530 0.553694260 0.173699550
0.165351130 0.801420110 0.195956010
0.161153340 0.801828950 0.309599070
0.941852600 0.800838100 0.308983170
0.934423670 0.800164810 0.196014890
0.899588570 0.551040800 0.251740480
0.205539590 0.549798170 0.252250600
0.148593550 0.801215890 0.252197700
0.951142900 0.800572060 0.252323080
0.299206400 0.905003480 0.279856950
0.300067970 0.696615780 0.226698640
0.302067130 0.902326000 0.226463980
0.297832010 0.698803560 0.279917870
0.553252140 0.650941280 0.283130570
0.550128420 0.951170950 0.227042460
0.549288810 0.651189320 0.228631870
0.548793080 0.950708910 0.280366120
0.405123580 0.552810340 0.198914100
0.398865990 0.548911840 0.309960290
0.700729490 0.544794730 0.310548430
0.676894380 0.554323160 0.195718150
0.659183920 0.802103420 0.197165150
0.662861280 0.803693230 0.310368950
0.435615550 0.802451480 0.310555050
0.439804150 0.797999030 0.197051510
0.405262830 0.548237580 0.255433710
0.702755350 0.549781980 0.253835330
0.647827650 0.801913620 0.254217770
0.450641510 0.800041880 0.253876940
0.669506270 0.472758050 0.330827200
0.437089180 0.385924100 0.853049150
0.330153490 0.404648110 0.833500800
0.426908130 0.655888540 0.836701150
0.467332280 0.422412530 0.811057690
0.569685670 0.530343320 0.814875400
0.454022380 0.653785710 0.785609660
0.351702060 0.545776740 0.781890110
0.493557330 0.420218470 0.760749490
0.596106740 0.527925320 0.764579230
0.479605140 0.652802040 0.735787160
0.377388420 0.544855300 0.731919900
0.519376480 0.419949060 0.710587010
0.621725430 0.527707120 0.714498990
0.506006710 0.652407580 0.685544120
0.403464670 0.544744010 0.681736460
0.546162060 0.418516430 0.660837100
0.647823930 0.527085990 0.664337250
0.531937410 0.649055370 0.634943800
0.428935100 0.541539000 0.631817560
0.570410650 0.413205670 0.611080670
0.672261840 0.522034610 0.613737970
0.553442370 0.642178170 0.584466080
0.451344520 0.533555610 0.581872720
0.592433840 0.406459500 0.560754700
0.694369740 0.515418940 0.563275110
0.568686580 0.637185940 0.534964000
0.473303640 0.523312300 0.531050740
0.623246690 0.409274500 0.509394770
0.719405860 0.522170060 0.513880400
0.584817060 0.644706350 0.486799940
0.502743530 0.523995190 0.479577360
0.668296990 0.434544280 0.457945500
0.752433100 0.552323540 0.466367390
0.613373810 0.674522870 0.440319720
0.542288180 0.552023970 0.429733900
0.715721860 0.486966740 0.404477930
0.793564390 0.589472740 0.422546480
0.413926990 0.560417180 0.833771610
0.477967610 0.513560400 0.812109300
0.441738310 0.562608810 0.784891360
0.505696160 0.512113610 0.761504260
0.467989540 0.560676720 0.735007850
0.531028020 0.512108330 0.711384660
0.494246920 0.560186240 0.684830790
0.557101990 0.510867170 0.661330070
0.519941930 0.556827620 0.634626130
0.581343390 0.505608750 0.611137360
0.542363680 0.549824410 0.584414280
0.603402940 0.498913480 0.560787720
0.562943740 0.544326310 0.534272830
0.629744070 0.502059480 0.510525660
0.588806120 0.552117940 0.484529730
0.666070800 0.526368070 0.461258330
0.623179370 0.583791420 0.436137420
0.706111390 0.567904220 0.414289260
0.502200180 0.609159430 0.372723760
0.664979190 0.818897680 0.400286180
0.831071440 0.781179980 0.364213330
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.042353897 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.042353897 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.020000000 0.000000000 0.000000000 1.000000000
Length of vectors
0.042353897 0.042353897 0.020000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.042354 0.000000 0.000000 1.000000
0.000000 0.042354 0.000000 1.000000
0.042354 0.042354 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 478
number of dos NEDOS = 301 number of ions NIONS = 180
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 900000
max r-space proj IRMAX = 1473 max aug-charges IRDMAX= 4517
dimension x,y,z NGX = 60 NGY = 60 NGZ = 250
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 500
support grid NGXF= 120 NGYF= 120 NGZF= 500
ions per type = 41 80 38 18 3
NGX,Y,Z is equivalent to a cutoff of 8.45, 8.45, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.90, 16.90, 16.62 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. 19.25 19.25 81.54*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -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= -0.318E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 12.01 35.45
Ionic Valenz
ZVAL = 4.00 6.00 1.00 4.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.77 0.99
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 775.0000 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 = 0.52E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 38.71 261.24
Fermi-wavevector in a.u.,A,eV,Ry = 0.787289 1.487761 8.433222 0.619824
Thomas-Fermi vector in A = 1.892000
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 90
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 : 6968.24
direct lattice vectors reciprocal lattice vectors
11.805289130 0.000000000 0.000000000 0.084707794 0.000000000 0.000000000
0.000000000 11.805289130 0.000000000 0.000000000 0.084707794 0.000000000
0.000000000 0.000000000 50.000000000 0.000000000 0.000000000 0.020000000
length of vectors
11.805289130 11.805289130 50.000000000 0.084707794 0.084707794 0.020000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.04235390 0.00000000 0.00000000 0.250
0.00000000 0.04235390 0.00000000 0.250
0.04235390 0.04235390 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.79811681 0.05587649 0.28415189
0.80071390 0.05237021 0.22346057
0.04182586 0.30229581 0.27467705
0.04049650 0.30478958 0.21662589
0.79102027 0.30300285 0.20306078
0.84396728 0.30949472 0.30731524
0.04969290 0.05108117 0.20157347
0.05028210 0.05457207 0.30200661
0.04985989 0.05052052 0.25179618
0.79413094 0.30207373 0.25472706
0.29939359 0.05433202 0.28379775
0.29904697 0.05157630 0.22325331
0.53717918 0.30345766 0.27669913
0.54104266 0.30208365 0.21779463
0.29346940 0.30357072 0.20291745
0.33314862 0.30027648 0.30799438
0.54986663 0.05020666 0.20277216
0.54877342 0.05563000 0.30327404
0.54980936 0.05116871 0.25330465
0.29422446 0.29989274 0.25502322
0.81010568 0.54939523 0.28245444
0.79249366 0.55253230 0.22356230
0.04886442 0.80108628 0.28231797
0.05057841 0.79931164 0.22206279
0.79748168 0.80140841 0.20336955
0.80200422 0.80132444 0.30447293
0.02125613 0.55471207 0.19658395
0.05083040 0.54899903 0.30050833
0.05253434 0.55208367 0.24926284
0.80000827 0.80310473 0.25370940
0.29443871 0.54781571 0.28588007
0.32041467 0.55123358 0.22872391
0.55112187 0.80118585 0.28473033
0.55034327 0.80126418 0.22457799
0.30151421 0.79977736 0.20301639
0.29858967 0.80182921 0.30342129
0.54473434 0.55276270 0.20439325
0.54209838 0.54612681 0.30804557
0.55614426 0.55418105 0.25615590
0.29916568 0.80222371 0.25347561
0.68995606 0.66563663 0.38489923
0.80972007 0.39977894 0.28088304
0.79259819 0.20101942 0.22626866
0.78935795 0.40220102 0.22672299
0.80416278 0.20643223 0.28304450
0.05234926 0.15351878 0.27725045
0.05032269 0.45172136 0.22169697
0.04957291 0.15828354 0.22389690
0.05356062 0.45119342 0.27570899
0.91113112 0.05167649 0.19548728
0.91456473 0.05710151 0.30970878
0.18609621 0.05341924 0.30909346
0.18791335 0.05028598 0.19530415
0.15942321 0.30233109 0.19403602
0.25106413 0.30003009 0.33217746
0.98483442 0.30422851 0.30549345
0.92621098 0.30372920 0.19376939
0.89894500 0.05590239 0.25217817
0.20097461 0.05322157 0.25203528
0.15017428 0.30214399 0.25246195
0.94657175 0.30248130 0.24961322
0.29851249 0.39770012 0.28215381
0.29682376 0.20169860 0.22609805
0.29559451 0.40642864 0.22607221
0.30022516 0.20321684 0.28201036
0.54988455 0.15400257 0.27857035
0.54845753 0.44487505 0.22631308
0.54914063 0.15782142 0.22529015
0.55412146 0.45065194 0.28106895
0.41241196 0.05047897 0.19612971
0.41195762 0.05583460 0.31021244
0.68533104 0.05743841 0.31027700
0.68673131 0.05056220 0.19600699
0.65542974 0.30189415 0.19434259
0.77257002 0.33389358 0.33245126
0.47313896 0.29991098 0.30681661
0.42996409 0.30401327 0.19428777
0.39834615 0.05456762 0.25299434
0.70142530 0.05514565 0.25365938
0.64849169 0.30222530 0.25501754
0.44314164 0.30306310 0.25125528
0.80146477 0.90593182 0.28046237
0.79466019 0.70158062 0.22725841
0.79857774 0.90461225 0.22670920
0.80127028 0.69989021 0.28006778
0.05213656 0.65250620 0.27757305
0.04934041 0.95003703 0.22537891
0.05252769 0.64946093 0.22279058
0.04882635 0.95075522 0.27878523
0.88357896 0.55264255 0.19730324
0.91798415 0.54761282 0.30862624
0.18302072 0.54827277 0.30959125
0.11034553 0.55369426 0.17369955
0.16535113 0.80142011 0.19595601
0.16115334 0.80182895 0.30959907
0.94185260 0.80083810 0.30898317
0.93442367 0.80016481 0.19601489
0.89958857 0.55104080 0.25174048
0.20553959 0.54979817 0.25225060
0.14859355 0.80121589 0.25219770
0.95114290 0.80057206 0.25232308
0.29920640 0.90500348 0.27985695
0.30006797 0.69661578 0.22669864
0.30206713 0.90232600 0.22646398
0.29783201 0.69880356 0.27991787
0.55325214 0.65094128 0.28313057
0.55012842 0.95117095 0.22704246
0.54928881 0.65118932 0.22863187
0.54879308 0.95070891 0.28036612
0.40512358 0.55281034 0.19891410
0.39886599 0.54891184 0.30996029
0.70072949 0.54479473 0.31054843
0.67689438 0.55432316 0.19571815
0.65918392 0.80210342 0.19716515
0.66286128 0.80369323 0.31036895
0.43561555 0.80245148 0.31055505
0.43980415 0.79799903 0.19705151
0.40526283 0.54823758 0.25543371
0.70275535 0.54978198 0.25383533
0.64782765 0.80191362 0.25421777
0.45064151 0.80004188 0.25387694
0.66950627 0.47275805 0.33082720
0.43708918 0.38592410 0.85304915
0.33015349 0.40464811 0.83350080
0.42690813 0.65588854 0.83670115
0.46733228 0.42241253 0.81105769
0.56968567 0.53034332 0.81487540
0.45402238 0.65378571 0.78560966
0.35170206 0.54577674 0.78189011
0.49355733 0.42021847 0.76074949
0.59610674 0.52792532 0.76457923
0.47960514 0.65280204 0.73578716
0.37738842 0.54485530 0.73191990
0.51937648 0.41994906 0.71058701
0.62172543 0.52770712 0.71449899
0.50600671 0.65240758 0.68554412
0.40346467 0.54474401 0.68173646
0.54616206 0.41851643 0.66083710
0.64782393 0.52708599 0.66433725
0.53193741 0.64905537 0.63494380
0.42893510 0.54153900 0.63181756
0.57041065 0.41320567 0.61108067
0.67226184 0.52203461 0.61373797
0.55344237 0.64217817 0.58446608
0.45134452 0.53355561 0.58187272
0.59243384 0.40645950 0.56075470
0.69436974 0.51541894 0.56327511
0.56868658 0.63718594 0.53496400
0.47330364 0.52331230 0.53105074
0.62324669 0.40927450 0.50939477
0.71940586 0.52217006 0.51388040
0.58481706 0.64470635 0.48679994
0.50274353 0.52399519 0.47957736
0.66829699 0.43454428 0.45794550
0.75243310 0.55232354 0.46636739
0.61337381 0.67452287 0.44031972
0.54228818 0.55202397 0.42973390
0.71572186 0.48696674 0.40447793
0.79356439 0.58947274 0.42254648
0.41392699 0.56041718 0.83377161
0.47796761 0.51356040 0.81210930
0.44173831 0.56260881 0.78489136
0.50569616 0.51211361 0.76150426
0.46798954 0.56067672 0.73500785
0.53102802 0.51210833 0.71138466
0.49424692 0.56018624 0.68483079
0.55710199 0.51086717 0.66133007
0.51994193 0.55682762 0.63462613
0.58134339 0.50560875 0.61113736
0.54236368 0.54982441 0.58441428
0.60340294 0.49891348 0.56078772
0.56294374 0.54432631 0.53427283
0.62974407 0.50205948 0.51052566
0.58880612 0.55211794 0.48452973
0.66607080 0.52636807 0.46125833
0.62317937 0.58379142 0.43613742
0.70611139 0.56790422 0.41428926
0.50220018 0.60915943 0.37272376
0.66497919 0.81889768 0.40028618
0.83107144 0.78117998 0.36421333
position of ions in cartesian coordinates (Angst):
9.42199970 0.65963812 14.20759450
9.45265910 0.61824547 11.17302850
0.49376637 3.56868944 13.73385250
0.47807289 3.59812912 10.83129450
9.33822300 3.57703625 10.15303900
9.96327776 3.65367465 15.36576200
0.58663905 0.60302798 10.07867350
0.59359473 0.64423906 15.10033050
0.58861042 0.59640935 12.58980900
9.37494535 3.56606772 12.73635300
3.53442789 0.64140521 14.18988750
3.53033594 0.60887313 11.16266550
6.34155553 3.58240542 13.83495650
6.38716503 3.56618483 10.88973150
3.46449112 3.58374012 10.14587250
3.93291578 3.54485067 15.39971900
6.49133455 0.59270414 10.13860800
6.47842889 0.65672823 15.16370200
6.49065846 0.60406142 12.66523250
3.47340482 3.54032050 12.75116100
9.56353178 6.48576954 14.12272200
9.35561679 6.52280356 11.17811500
0.57685861 9.45705515 14.11589850
0.59709275 9.43610502 11.10313950
9.41450181 9.46085799 10.16847750
9.46789170 9.45986670 15.22364650
0.25093476 6.54853637 9.82919750
0.60006757 6.48109228 15.02541650
0.62018307 6.51750735 12.46314200
9.44432893 9.48088354 12.68547000
3.47593410 6.46712285 14.29400350
3.78258782 6.50747179 11.43619550
6.50615302 9.45823061 14.23651650
6.49696142 9.45915531 11.22889950
3.55946243 9.44160297 10.15081950
3.52493739 9.46582566 15.17106450
6.43074638 6.52552349 10.21966250
6.39962811 6.44718489 15.40227850
6.56544379 6.54226753 12.80779500
3.53173735 9.47048284 12.67378050
8.14513078 7.85803287 19.24496150
9.55897954 4.71950597 14.04415200
9.35685080 2.37309237 11.31343300
9.31859883 4.74809933 11.33614950
9.49337413 2.43699216 14.15222500
0.61799815 1.81233358 13.86252250
0.59407391 5.33270126 11.08484850
0.58522254 1.86858295 11.19484500
0.63229861 5.32646878 13.78544950
10.75616631 0.61005591 9.77436400
10.79670107 0.67409984 15.48543900
2.19691957 0.63062957 15.45467300
2.21837143 0.59364053 9.76520750
1.88203709 3.56910593 9.70180100
2.96388464 3.54194196 16.60887300
11.62625507 3.59150552 15.27467250
10.93418841 3.58561102 9.68846950
10.61230564 0.65994388 12.60890850
2.37256338 0.62829602 12.60176400
1.77285080 3.56689716 12.62309750
11.17455319 3.57087920 12.48066100
3.52402625 4.69496490 14.10769050
3.50409031 2.38111029 11.30490250
3.48957866 4.79800761 11.30361050
3.54424482 2.39903355 14.10051800
6.49154610 1.81804487 13.92851750
6.47469972 5.25187859 11.31565400
6.48276391 1.86312749 11.26450750
6.54156405 5.32007645 14.05344750
4.86864243 0.59591884 9.80648550
4.86327881 0.65914360 15.51062200
8.09053108 0.67807704 15.51385000
8.10706167 0.59690139 9.80034950
7.73753759 3.56394773 9.71712950
9.12041246 3.94171025 16.62256300
5.58554222 3.54053583 15.34083050
5.07585040 3.58896455 9.71438850
4.70259147 0.64418653 12.64971700
8.28052847 0.65101034 12.68296900
7.65563190 3.56785705 12.75087700
5.23141519 3.57774752 12.56276400
9.46152334 10.69478707 14.02311850
9.38119330 8.28236207 11.36292050
9.42744111 10.67920916 11.33546000
9.45922733 8.26240629 14.00338900
0.61548717 7.70302435 13.87865250
0.58247781 11.21546182 11.26894550
0.62010457 7.66707406 11.13952900
0.57640918 11.22394026 13.93926150
10.43090509 6.52410509 9.86516200
10.83706831 6.46472767 15.43131200
2.16061252 6.47251857 15.47956250
1.30266089 6.53652083 8.68497750
1.95201790 9.46099611 9.79780050
1.90246177 9.46582259 15.47995350
11.11884226 9.45412532 15.44915850
11.03114159 9.44617693 9.80074450
10.61990317 6.50519597 12.58702400
2.42645429 6.49052636 12.61253000
1.75418982 9.45858524 12.60988500
11.22851694 9.45098464 12.61615400
3.53221806 10.68382775 13.99284750
3.54238914 8.22375070 11.33493200
3.56598981 10.65221932 11.32319900
3.51599299 8.24957807 13.99589350
6.53130147 7.68455002 14.15652850
6.49442506 11.22884808 11.35212300
6.48451322 7.68747820 11.43159350
6.47866098 11.22339356 14.01830600
4.78260100 6.52608590 9.94570500
4.70872834 6.48006298 15.49801450
8.27231423 6.43145930 15.52742150
7.99093387 6.54394518 9.78590750
7.78185677 9.46906279 9.85825750
7.82526906 9.48783095 15.51844750
5.14256752 9.47317173 15.52775250
5.19201515 9.42060927 9.85257550
4.78424488 6.47210314 12.77168550
8.29623009 6.49033523 12.69176650
7.64779271 9.46682214 12.71088850
5.31995332 9.44472571 12.69384700
7.90371509 5.58104547 16.54136000
5.15996415 4.55594558 42.65245750
3.89755741 4.77698793 41.67504000
5.03977391 7.74295385 41.83505750
5.51699269 4.98670205 40.55288450
6.72530405 6.26085623 40.74377000
5.35986547 7.71812934 39.28048300
4.15194451 6.44305222 39.09450550
5.82658698 4.96080054 38.03747450
7.03721242 6.23231104 38.22896150
5.66187735 7.70651683 36.78935800
4.45517941 6.43217435 36.59599500
6.13138951 4.95762007 35.52935050
7.33964846 6.22973513 35.72494950
5.97355551 7.70186011 34.27720600
4.76301708 6.43086054 34.08682300
6.44760103 4.94070746 33.04185500
7.64774880 6.22240251 33.21686250
6.27967492 7.66228630 31.74719000
5.06370287 6.39302447 31.59087800
6.73386265 4.87801240 30.55403350
7.93624539 6.16276951 30.68689850
6.53354719 7.58109897 29.22330400
5.32825256 6.29877824 29.09363600
6.99385277 4.79837192 28.03773500
8.19723554 6.08466961 28.16375550
6.71350950 7.52216425 26.74820000
5.58748632 6.17785301 26.55253700
7.35760737 4.83160381 25.46973850
8.49279418 6.16436853 25.69402000
6.90393448 7.61094487 24.33999700
5.93503273 6.18591472 23.97886800
7.88943919 5.12992087 22.89727500
8.88269030 6.52033908 23.31836950
7.24105517 7.96293751 22.01598600
6.40186876 6.51680257 21.48669500
8.44930349 5.74878316 20.22389650
9.36825707 6.95889613 21.12732400
4.88652780 6.61588684 41.68858050
5.64254583 6.06272901 40.60546500
5.21484847 6.64175967 39.24456800
5.96988938 6.04564923 38.07521300
5.52475183 6.61895079 36.75039250
6.26893931 6.04558690 35.56923300
5.83472779 6.61316053 34.24153950
6.57675007 6.03093465 33.06650350
6.13806481 6.57351105 31.73130650
6.86292680 5.96885748 30.55686800
6.40276006 6.49083613 29.22071400
7.12334617 5.88981788 28.03938600
6.64571361 6.42592947 26.71364150
7.43431082 5.92695732 25.52628300
6.95102649 6.51791192 24.22648650
7.86315838 6.21392726 23.06291650
7.35681264 6.89182650 21.80687100
8.33584912 6.70427352 20.71446300
5.92861833 7.19130320 18.63618800
7.85027160 9.66732388 20.01430900
9.81103864 9.22205553 18.21066650
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 126603
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 126630
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 126630
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 126664
maximum and minimum number of plane-waves per node : 126664 126603
maximum number of plane-waves: 126664
maximum index in each direction:
IXMAX= 19 IYMAX= 19 IZMAX= 81
IXMIN= -19 IYMIN= -19 IZMIN= -81
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 336 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 2456420. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 18428. kBytes
fftplans : 124726. kBytes
grid : 324979. kBytes
one-center: 552. kBytes
wavefun : 1957735. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ =163
(NGX =120 NGY =120 NGZ =500)
gives a total of 247923 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 775.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1400
Maximum index for augmentation-charges 2113 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.093
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 4352
total energy-change (2. order) : 0.7443565E+04 (-0.2731464E+05)
number of electron 775.0000000 magnetization
augmentation part 775.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -761806.08447233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2281.76473974
PAW double counting = 34347.35048480 -33780.84744713
entropy T*S EENTRO = -0.00133320
eigenvalues EBANDS = -3052.38774098
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7443.56539579 eV
energy without entropy = 7443.56672899 energy(sigma->0) = 7443.56584019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 5440
total energy-change (2. order) :-0.7226403E+04 (-0.6898316E+04)
number of electron 775.0000000 magnetization
augmentation part 775.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -761806.08447233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2281.76473974
PAW double counting = 34347.35048480 -33780.84744713
entropy T*S EENTRO = -0.04196054
eigenvalues EBANDS = -10278.75026380
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 217.16224562 eV
energy without entropy = 217.20420617 energy(sigma->0) = 217.17623247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) :-0.1500621E+04 (-0.1491234E+04)
number of electron 775.0000000 magnetization
augmentation part 775.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -761806.08447233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2281.76473974
PAW double counting = 34347.35048480 -33780.84744713
entropy T*S EENTRO = -0.03156374
eigenvalues EBANDS = -11779.38199678
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1283.45909055 eV
energy without entropy = -1283.42752681 energy(sigma->0) = -1283.44856930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) :-0.5306426E+02 (-0.5272293E+02)
number of electron 775.0000000 magnetization
augmentation part 775.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -761806.08447233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2281.76473974
PAW double counting = 34347.35048480 -33780.84744713
entropy T*S EENTRO = -0.03544717
eigenvalues EBANDS = -11832.44237080
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1336.52334801 eV
energy without entropy = -1336.48790084 energy(sigma->0) = -1336.51153228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4952
total energy-change (2. order) :-0.1656114E+01 (-0.1650806E+01)
number of electron 775.0000948 magnetization
augmentation part 57.0182105 magnetization
Broyden mixing:
rms(total) = 0.83779E+01 rms(broyden)= 0.83709E+01
rms(prec ) = 0.84648E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -761806.08447233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2281.76473974
PAW double counting = 34347.35048480 -33780.84744713
entropy T*S EENTRO = -0.03551593
eigenvalues EBANDS = -11834.09841564
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1338.17946161 eV
energy without entropy = -1338.14394568 energy(sigma->0) = -1338.16762296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) : 0.1337211E+03 (-0.6295611E+02)
number of electron 775.0000791 magnetization
augmentation part 45.6381469 magnetization
Broyden mixing:
rms(total) = 0.39923E+01 rms(broyden)= 0.39895E+01
rms(prec ) = 0.40293E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0846
1.0846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -762962.04662164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2376.10303656
PAW double counting = 53951.59837133 -53408.44409647
entropy T*S EENTRO = -0.05478515
eigenvalues EBANDS = -10615.38543166
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1204.45836213 eV
energy without entropy = -1204.40357698 energy(sigma->0) = -1204.44010041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4376
total energy-change (2. order) : 0.4459937E+01 (-0.4038842E+01)
number of electron 775.0000781 magnetization
augmentation part 45.4887333 magnetization
Broyden mixing:
rms(total) = 0.21409E+01 rms(broyden)= 0.21401E+01
rms(prec ) = 0.22032E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1114
0.8876 1.3353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -764020.25922179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2389.58428026
PAW double counting = 71913.27531264 -71369.13023496
entropy T*S EENTRO = -0.05219424
eigenvalues EBANDS = -9567.18753189
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1199.99842509 eV
energy without entropy = -1199.94623085 energy(sigma->0) = -1199.98102701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4944
total energy-change (2. order) : 0.2735978E+01 (-0.2745254E+01)
number of electron 775.0000788 magnetization
augmentation part 45.0430682 magnetization
Broyden mixing:
rms(total) = 0.13619E+01 rms(broyden)= 0.13611E+01
rms(prec ) = 0.14340E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1270
1.7250 1.1210 0.5351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -763534.32885606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2396.56609609
PAW double counting = 81164.64660790 -80620.18454926
entropy T*S EENTRO = -0.05521534
eigenvalues EBANDS = -10057.67769528
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1197.26244705 eV
energy without entropy = -1197.20723171 energy(sigma->0) = -1197.24404194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4280
total energy-change (2. order) : 0.6242304E+01 (-0.6038715E+00)
number of electron 775.0000778 magnetization
augmentation part 45.1403593 magnetization
Broyden mixing:
rms(total) = 0.68190E+00 rms(broyden)= 0.68127E+00
rms(prec ) = 0.71072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0912
1.8447 1.2091 0.8229 0.4879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -764088.66771561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2401.36335676
PAW double counting = 87096.23468257 -86551.93845096
entropy T*S EENTRO = -0.06279534
eigenvalues EBANDS = -9501.72038587
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1191.02014354 eV
energy without entropy = -1190.95734820 energy(sigma->0) = -1190.99921176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4240
total energy-change (2. order) :-0.3538123E+00 (-0.2284995E+01)
number of electron 775.0000788 magnetization
augmentation part 45.0140039 magnetization
Broyden mixing:
rms(total) = 0.69056E+00 rms(broyden)= 0.69015E+00
rms(prec ) = 0.76462E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1515
2.0540 1.6005 0.9970 0.7310 0.3748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -763965.94477512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2402.97713691
PAW double counting = 88264.59005821 -87720.31880230
entropy T*S EENTRO = -0.07006942
eigenvalues EBANDS = -9626.37866904
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1191.37395585 eV
energy without entropy = -1191.30388643 energy(sigma->0) = -1191.35059938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 5296
total energy-change (2. order) :-0.3900551E+00 (-0.3903590E+01)
number of electron 775.0000766 magnetization
augmentation part 45.0920225 magnetization
Broyden mixing:
rms(total) = 0.78757E+00 rms(broyden)= 0.78614E+00
rms(prec ) = 0.86109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0330
2.1216 1.6661 0.9799 0.6092 0.5241 0.2972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -764340.05755022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2404.53747995
PAW double counting = 88914.40769502 -88370.26299447
entropy T*S EENTRO = -0.06357989
eigenvalues EBANDS = -9254.09622622
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1191.76401094 eV
energy without entropy = -1191.70043105 energy(sigma->0) = -1191.74281764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4328
total energy-change (2. order) : 0.1112866E+01 (-0.3664427E+00)
number of electron 775.0000781 magnetization
augmentation part 45.2015346 magnetization
Broyden mixing:
rms(total) = 0.54910E+00 rms(broyden)= 0.54837E+00
rms(prec ) = 0.59862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9767
2.1477 1.7963 1.0136 0.6178 0.6178 0.3218 0.3218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -764247.73322764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2404.68734853
PAW double counting = 88911.67405258 -88367.50969432
entropy T*S EENTRO = -0.02373320
eigenvalues EBANDS = -9345.51705586
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.65114502 eV
energy without entropy = -1190.62741182 energy(sigma->0) = -1190.64323395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4760
total energy-change (2. order) : 0.2977482E+00 (-0.5760966E+00)
number of electron 775.0000787 magnetization
augmentation part 45.1087793 magnetization
Broyden mixing:
rms(total) = 0.38265E+00 rms(broyden)= 0.38158E+00
rms(prec ) = 0.41536E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9083
1.9890 1.9890 1.0111 0.6924 0.6924 0.3732 0.2598 0.2598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -764206.88860084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.04507379
PAW double counting = 88802.05299181 -88257.90985480
entropy T*S EENTRO = -0.04544042
eigenvalues EBANDS = -9386.37873125
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.35339681 eV
energy without entropy = -1190.30795638 energy(sigma->0) = -1190.33825000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4312
total energy-change (2. order) : 0.1102509E+00 (-0.2459994E-01)
number of electron 775.0000785 magnetization
augmentation part 45.1160750 magnetization
Broyden mixing:
rms(total) = 0.29764E+00 rms(broyden)= 0.29758E+00
rms(prec ) = 0.31374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8908
2.0372 2.0372 1.0098 0.6639 0.6639 0.4769 0.4769 0.3254 0.3254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -764234.48835445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.14359699
PAW double counting = 88691.88460597 -88147.74685901
entropy T*S EENTRO = -0.04989889
eigenvalues EBANDS = -9358.75740139
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.24314588 eV
energy without entropy = -1190.19324699 energy(sigma->0) = -1190.22651292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4264
total energy-change (2. order) : 0.1750382E-01 (-0.5820075E-02)
number of electron 775.0000787 magnetization
augmentation part 45.1029805 magnetization
Broyden mixing:
rms(total) = 0.29956E+00 rms(broyden)= 0.29952E+00
rms(prec ) = 0.32782E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9572
2.2238 2.2238 1.0104 0.7938 0.7938 0.7432 0.7432 0.4428 0.2984 0.2984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -764247.01269454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.24597132
PAW double counting = 88551.96419106 -88007.83419210
entropy T*S EENTRO = -0.06452651
eigenvalues EBANDS = -9346.29555620
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.22564207 eV
energy without entropy = -1190.16111556 energy(sigma->0) = -1190.20413323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 5056
total energy-change (2. order) : 0.8284375E-01 (-0.2152191E-01)
number of electron 775.0000784 magnetization
augmentation part 45.1274203 magnetization
Broyden mixing:
rms(total) = 0.14784E+00 rms(broyden)= 0.14729E+00
rms(prec ) = 0.15439E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9726
2.2358 2.2358 1.1384 1.1384 0.9925 0.7636 0.5598 0.5598 0.4716 0.3015
0.3015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -764313.44703588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.60644048
PAW double counting = 88238.72927574 -87694.61411580
entropy T*S EENTRO = -0.11498621
eigenvalues EBANDS = -9280.07354155
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.14279832 eV
energy without entropy = -1190.02781211 energy(sigma->0) = -1190.10446958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4552
total energy-change (2. order) : 0.2476777E-01 (-0.1021178E-01)
number of electron 775.0000785 magnetization
augmentation part 45.0787368 magnetization
Broyden mixing:
rms(total) = 0.14925E+00 rms(broyden)= 0.14921E+00
rms(prec ) = 0.16209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9406
2.1832 2.1832 1.1856 1.1856 0.9272 0.6280 0.6280 0.6405 0.6405 0.4848
0.3000 0.3000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -764328.04822983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.78712590
PAW double counting = 88209.99246782 -87665.87041488
entropy T*S EENTRO = -0.14624260
eigenvalues EBANDS = -9265.60390185
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.11803055 eV
energy without entropy = -1189.97178794 energy(sigma->0) = -1190.06928301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) :-0.1629746E+00 (-0.1593272E+00)
number of electron 775.0000779 magnetization
augmentation part 45.1473412 magnetization
Broyden mixing:
rms(total) = 0.44573E+00 rms(broyden)= 0.44538E+00
rms(prec ) = 0.49848E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9132
2.3201 2.3201 1.0316 1.0316 0.7914 0.7914 0.7880 0.7880 0.4703 0.4703
0.4601 0.3041 0.3041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -764383.69147078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.84177453
PAW double counting = 88232.80897630 -87688.69124104
entropy T*S EENTRO = -0.01844637
eigenvalues EBANDS = -9210.30176273
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.28100519 eV
energy without entropy = -1190.26255882 energy(sigma->0) = -1190.27485640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.1915794E+00 (-0.4895923E-01)
number of electron 775.0000782 magnetization
augmentation part 45.1006313 magnetization
Broyden mixing:
rms(total) = 0.98681E-01 rms(broyden)= 0.98180E-01
rms(prec ) = 0.10916E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9319
2.4788 2.4788 0.8513 0.8513 1.0439 1.0439 0.8622 0.8622 0.5614 0.5047
0.5047 0.3038 0.3038 0.3961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -764366.65289293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.88101058
PAW double counting = 88167.12039539 -87622.99993688
entropy T*S EENTRO = -0.09851360
eigenvalues EBANDS = -9227.11065325
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.08942579 eV
energy without entropy = -1189.99091220 energy(sigma->0) = -1190.05658793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4568
total energy-change (2. order) :-0.2071993E-01 (-0.1423439E-01)
number of electron 775.0000784 magnetization
augmentation part 45.0583376 magnetization
Broyden mixing:
rms(total) = 0.19786E+00 rms(broyden)= 0.19762E+00
rms(prec ) = 0.22183E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9416
2.3787 2.3787 1.4057 1.4057 1.0034 0.9136 0.9136 0.6859 0.6859 0.5899
0.4566 0.3035 0.3035 0.3494 0.3494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -764378.85742775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.96520509
PAW double counting = 88106.96424093 -87562.82452922
entropy T*S EENTRO = -0.14965281
eigenvalues EBANDS = -9214.97914686
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.11014572 eV
energy without entropy = -1189.96049291 energy(sigma->0) = -1190.06026145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4360
total energy-change (2. order) : 0.6988210E-02 (-0.2901796E-01)
number of electron 775.0000781 magnetization
augmentation part 45.1106033 magnetization
Broyden mixing:
rms(total) = 0.13658E+00 rms(broyden)= 0.13635E+00
rms(prec ) = 0.15470E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9878
2.7945 2.3669 1.4889 1.4889 1.1425 1.1425 0.7748 0.7748 0.7226 0.7226
0.6655 0.4538 0.3033 0.3033 0.3300 0.3300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -764407.74311647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.97485843
PAW double counting = 88145.85879023 -87601.72338275
entropy T*S EENTRO = -0.08983266
eigenvalues EBANDS = -9186.15163918
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.10315751 eV
energy without entropy = -1190.01332485 energy(sigma->0) = -1190.07321329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4584
total energy-change (2. order) : 0.1916154E-02 (-0.1996218E-01)
number of electron 775.0000784 magnetization
augmentation part 45.0803771 magnetization
Broyden mixing:
rms(total) = 0.14149E+00 rms(broyden)= 0.14127E+00
rms(prec ) = 0.15785E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9782
2.6725 2.1851 2.1851 1.3083 0.9865 0.9865 1.0322 0.8506 0.8506 0.6712
0.6712 0.5134 0.4584 0.3026 0.3026 0.3265 0.3265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -764432.94126104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.09107273
PAW double counting = 88109.42651076 -87565.27516236
entropy T*S EENTRO = -0.10339587
eigenvalues EBANDS = -9161.07017048
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.10124135 eV
energy without entropy = -1189.99784549 energy(sigma->0) = -1190.06677607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4360
total energy-change (2. order) : 0.6047120E-02 (-0.8749685E-02)
number of electron 775.0000781 magnetization
augmentation part 45.0958480 magnetization
Broyden mixing:
rms(total) = 0.61350E-01 rms(broyden)= 0.61122E-01
rms(prec ) = 0.68154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9675
2.7141 2.2806 2.2806 1.3224 1.0691 1.0691 0.9826 0.8576 0.8576 0.6639
0.6639 0.4874 0.4516 0.4516 0.3032 0.3032 0.3286 0.3286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -764457.13702566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.13539500
PAW double counting = 88127.72891607 -87583.58497446
entropy T*S EENTRO = -0.10051606
eigenvalues EBANDS = -9136.90815403
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.09519423 eV
energy without entropy = -1189.99467818 energy(sigma->0) = -1190.06168888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4320
total energy-change (2. order) :-0.1965360E-02 (-0.3094794E-03)
number of electron 775.0000781 magnetization
augmentation part 45.0891272 magnetization
Broyden mixing:
rms(total) = 0.38752E-01 rms(broyden)= 0.38745E-01
rms(prec ) = 0.43040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0228
3.0792 2.5672 1.7105 1.7105 1.1465 1.1465 1.0684 1.0684 0.8961 0.7015
0.7015 0.6753 0.6753 0.5671 0.4590 0.3029 0.3029 0.3271 0.3271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -764466.80357824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.16316094
PAW double counting = 88115.45822759 -87571.31341027
entropy T*S EENTRO = -0.11094910
eigenvalues EBANDS = -9127.26177541
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.09715959 eV
energy without entropy = -1189.98621049 energy(sigma->0) = -1190.06017656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4288
total energy-change (2. order) :-0.8894636E-02 (-0.1391684E-03)
number of electron 775.0000781 magnetization
augmentation part 45.0912019 magnetization
Broyden mixing:
rms(total) = 0.49064E-01 rms(broyden)= 0.49039E-01
rms(prec ) = 0.55440E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1323
4.8741 2.5311 2.0333 2.0333 1.1724 1.1724 1.1912 0.6942 0.6942 0.8985
0.8985 0.7490 0.7490 0.6168 0.6168 0.4604 0.3030 0.3030 0.3272 0.3272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -764487.78035852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.19234578
PAW double counting = 88096.57105680 -87552.42348953
entropy T*S EENTRO = -0.11690153
eigenvalues EBANDS = -9106.31987212
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.10605423 eV
energy without entropy = -1189.98915270 energy(sigma->0) = -1190.06708705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.1079650E-01 (-0.1440741E-02)
number of electron 775.0000782 magnetization
augmentation part 45.0740484 magnetization
Broyden mixing:
rms(total) = 0.76709E-01 rms(broyden)= 0.76607E-01
rms(prec ) = 0.86411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1397
4.8934 2.6065 2.1822 2.1822 1.1506 1.1506 1.1257 1.1257 0.8920 0.8920
0.7024 0.7024 0.7272 0.7272 0.6126 0.5389 0.4617 0.3030 0.3030 0.3272
0.3272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -764503.67319727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.23661464
PAW double counting = 88093.24982667 -87549.09975919
entropy T*S EENTRO = -0.12959726
eigenvalues EBANDS = -9090.47190322
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.11685073 eV
energy without entropy = -1189.98725347 energy(sigma->0) = -1190.07365164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 4288
total energy-change (2. order) : 0.6826282E-03 (-0.1310652E-03)
number of electron 775.0000782 magnetization
augmentation part 45.0773226 magnetization
Broyden mixing:
rms(total) = 0.44488E-01 rms(broyden)= 0.44487E-01
rms(prec ) = 0.49817E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1132
5.0775 2.6454 2.1495 2.1495 1.1400 1.1400 1.1626 1.1626 0.9030 0.9030
0.7030 0.7030 0.7007 0.7007 0.6317 0.3273 0.3273 0.3030 0.3030 0.4899
0.4715 0.3967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -764506.29048248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.23850414
PAW double counting = 88096.72048128 -87552.57269986
entropy T*S EENTRO = -0.12607033
eigenvalues EBANDS = -9087.85706575
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.11616810 eV
energy without entropy = -1189.99009777 energy(sigma->0) = -1190.07414466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 4256
total energy-change (2. order) :-0.2051831E-02 (-0.1527013E-04)
number of electron 775.0000782 magnetization
augmentation part 45.0750929 magnetization
Broyden mixing:
rms(total) = 0.57739E-01 rms(broyden)= 0.57737E-01
rms(prec ) = 0.65305E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1294
4.7803 2.7569 2.2050 2.2050 1.1802 1.1802 1.3193 1.0299 1.0299 1.0143
0.6993 0.6993 0.8210 0.8210 0.7057 0.7057 0.5919 0.5090 0.4621 0.3030
0.3030 0.3272 0.3272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -764507.14548627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.24104217
PAW double counting = 88100.26791156 -87556.11970266
entropy T*S EENTRO = -0.12640763
eigenvalues EBANDS = -9087.00674200
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.11821993 eV
energy without entropy = -1189.99181230 energy(sigma->0) = -1190.07608405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3920
total energy-change (2. order) : 0.5194536E-03 (-0.1059776E-03)
number of electron 775.0000782 magnetization
augmentation part 45.0800008 magnetization
Broyden mixing:
rms(total) = 0.24677E-01 rms(broyden)= 0.24657E-01
rms(prec ) = 0.27859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2036
5.5428 2.5881 2.5140 2.5140 1.7446 1.1755 1.1755 1.1652 1.1652 0.9906
0.9520 0.9520 0.7007 0.7007 0.7555 0.7245 0.7245 0.5779 0.5018 0.4620
0.3030 0.3030 0.3272 0.3272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -764508.30189792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.23858522
PAW double counting = 88100.74739796 -87556.59996151
entropy T*S EENTRO = -0.12260999
eigenvalues EBANDS = -9085.85037913
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.11770048 eV
energy without entropy = -1189.99509048 energy(sigma->0) = -1190.07683048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 4072
total energy-change (2. order) :-0.2912388E-02 (-0.4456980E-04)
number of electron 775.0000782 magnetization
augmentation part 45.0845576 magnetization
Broyden mixing:
rms(total) = 0.48264E-02 rms(broyden)= 0.46947E-02
rms(prec ) = 0.51412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1980
5.5841 2.6792 2.6792 2.4290 1.9066 1.1841 1.1841 1.0377 1.0377 1.0560
1.0560 1.0074 0.7000 0.7000 0.8516 0.7164 0.7164 0.3030 0.3030 0.3272
0.3272 0.6405 0.5708 0.4623 0.4897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -764512.92322987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.24453331
PAW double counting = 88103.46960798 -87559.32197573
entropy T*S EENTRO = -0.11873631
eigenvalues EBANDS = -9081.24197714
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.12061287 eV
energy without entropy = -1190.00187656 energy(sigma->0) = -1190.08103410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 4256
total energy-change (2. order) :-0.1072647E-02 (-0.1114092E-04)
number of electron 775.0000782 magnetization
augmentation part 45.0841738 magnetization
Broyden mixing:
rms(total) = 0.37673E-02 rms(broyden)= 0.37666E-02
rms(prec ) = 0.39966E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2294
6.0742 2.8777 2.4075 2.4075 2.0550 1.5096 1.2712 1.2712 1.1183 1.1183
0.9930 0.9930 0.7004 0.7004 0.8896 0.7249 0.7249 0.3030 0.3030 0.3272
0.3272 0.6516 0.6516 0.5949 0.4619 0.5065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -764513.48603955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.24526625
PAW double counting = 88103.78211063 -87559.63344916
entropy T*S EENTRO = -0.11907561
eigenvalues EBANDS = -9080.68166298
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.12168551 eV
energy without entropy = -1190.00260990 energy(sigma->0) = -1190.08199364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) :-0.8000253E-03 (-0.2644001E-05)
number of electron 775.0000782 magnetization
augmentation part 45.0853379 magnetization
Broyden mixing:
rms(total) = 0.76926E-02 rms(broyden)= 0.76853E-02
rms(prec ) = 0.85747E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2557
6.7688 2.9076 2.4049 2.4049 2.0207 1.3448 1.3448 1.4113 1.1513 1.1513
0.9718 0.9718 0.7003 0.7003 0.9053 0.9053 0.8298 0.7387 0.7387 0.7311
0.3272 0.3272 0.3030 0.3030 0.5773 0.4620 0.5016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -764514.94964019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.24565509
PAW double counting = 88103.83636674 -87559.68671344
entropy T*S EENTRO = -0.11885052
eigenvalues EBANDS = -9079.22046811
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.12248554 eV
energy without entropy = -1190.00363502 energy(sigma->0) = -1190.08286870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3200
total energy-change (2. order) :-0.4382062E-03 (-0.3864321E-05)
number of electron 775.0000782 magnetization
augmentation part 45.0833890 magnetization
Broyden mixing:
rms(total) = 0.54610E-02 rms(broyden)= 0.54488E-02
rms(prec ) = 0.61980E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3203
7.4736 3.0537 2.7382 2.7382 1.7835 1.7835 1.3996 1.3996 1.2002 1.2002
1.1424 1.1424 0.9873 0.9873 0.7004 0.7004 0.7386 0.7386 0.7822 0.7822
0.3030 0.3030 0.3272 0.3272 0.6898 0.5810 0.4619 0.5041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -764515.58680640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.24851284
PAW double counting = 88103.47084232 -87559.32083876
entropy T*S EENTRO = -0.12010603
eigenvalues EBANDS = -9078.58569261
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.12292375 eV
energy without entropy = -1190.00281771 energy(sigma->0) = -1190.08288840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.5749760E-03 (-0.3069625E-05)
number of electron 775.0000782 magnetization
augmentation part 45.0835037 magnetization
Broyden mixing:
rms(total) = 0.29603E-02 rms(broyden)= 0.29601E-02
rms(prec ) = 0.33353E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3345
7.7010 3.0326 2.9651 2.9651 2.0849 1.4709 1.4709 1.4432 1.3085 1.3085
1.1290 1.1290 0.9639 0.9639 0.7004 0.7004 0.8553 0.8553 0.7263 0.7263
0.6975 0.6975 0.3030 0.3030 0.3272 0.3272 0.5802 0.4619 0.5038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -764516.19369369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.24901206
PAW double counting = 88103.31073826 -87559.16064274
entropy T*S EENTRO = -0.11961155
eigenvalues EBANDS = -9077.98046595
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.12349872 eV
energy without entropy = -1190.00388717 energy(sigma->0) = -1190.08362821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2824
total energy-change (2. order) :-0.2193398E-03 (-0.5550492E-06)
number of electron 775.0000782 magnetization
augmentation part 45.0839128 magnetization
Broyden mixing:
rms(total) = 0.62028E-03 rms(broyden)= 0.61399E-03
rms(prec ) = 0.65925E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3860
8.2260 4.1148 2.6673 2.6673 2.3019 1.7402 1.7402 1.2885 1.2885 1.1386
1.1386 1.1750 1.1750 1.0712 1.0712 0.7004 0.7004 0.8340 0.8340 0.7334
0.7334 0.3030 0.3030 0.3272 0.3272 0.7157 0.7157 0.5811 0.4619 0.5039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -764516.25605784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.24815178
PAW double counting = 88103.41510202 -87559.26487811
entropy T*S EENTRO = -0.11930425
eigenvalues EBANDS = -9077.91789655
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.12371806 eV
energy without entropy = -1190.00441381 energy(sigma->0) = -1190.08394998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2816
total energy-change (2. order) :-0.1866356E-03 (-0.8023580E-06)
number of electron 775.0000782 magnetization
augmentation part 45.0841463 magnetization
Broyden mixing:
rms(total) = 0.41104E-03 rms(broyden)= 0.40985E-03
rms(prec ) = 0.43536E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4154
8.5884 4.4749 2.7518 2.7518 2.3965 1.7500 1.7500 1.4852 1.4852 1.1382
1.1382 1.2166 1.2166 1.0115 1.0115 0.7004 0.7004 0.8712 0.8712 0.8606
0.7334 0.7334 0.3030 0.3030 0.3272 0.3272 0.7161 0.7161 0.5811 0.4619
0.5039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -764516.10369697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.24683006
PAW double counting = 88103.72859332 -87559.57822899
entropy T*S EENTRO = -0.11909090
eigenvalues EBANDS = -9078.06947611
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.12390470 eV
energy without entropy = -1190.00481380 energy(sigma->0) = -1190.08420773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2736
total energy-change (2. order) :-0.8662055E-04 (-0.2614064E-06)
number of electron 775.0000782 magnetization
augmentation part 45.0840248 magnetization
Broyden mixing:
rms(total) = 0.89669E-03 rms(broyden)= 0.89633E-03
rms(prec ) = 0.10093E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4398
8.9393 5.0700 2.5632 2.5632 2.3230 2.1884 1.7316 1.7316 1.4331 1.2683
1.2683 1.1379 1.1379 1.0513 1.0513 0.7004 0.7004 0.9084 0.9084 0.8526
0.8526 0.7328 0.7328 0.3272 0.3272 0.3030 0.3030 0.7096 0.7096 0.5811
0.4619 0.5039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -764515.96788013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.24672962
PAW double counting = 88103.70440441 -87559.55391327
entropy T*S EENTRO = -0.11929578
eigenvalues EBANDS = -9078.20520107
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.12399132 eV
energy without entropy = -1190.00469554 energy(sigma->0) = -1190.08422606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2704
total energy-change (2. order) :-0.4306617E-04 (-0.1497107E-06)
number of electron 775.0000782 magnetization
augmentation part 45.0841259 magnetization
Broyden mixing:
rms(total) = 0.12363E-03 rms(broyden)= 0.12152E-03
rms(prec ) = 0.13084E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
9.1007 5.4372 2.6458 2.6458 2.4485 2.4485 1.7984 1.7984 1.3473 1.3473
1.1391 1.1391 1.1473 1.1473 0.7004 0.7004 1.0650 1.0650 0.9733 0.9733
0.3030 0.3030 0.3272 0.3272 0.7328 0.7328 0.8153 0.8153 0.7109 0.7109
0.5811 0.4619 0.5039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -764515.90777041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.24655639
PAW double counting = 88103.75956968 -87559.60912584
entropy T*S EENTRO = -0.11921767
eigenvalues EBANDS = -9078.26521144
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.12403438 eV
energy without entropy = -1190.00481672 energy(sigma->0) = -1190.08429516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2672
total energy-change (2. order) :-0.2239895E-04 (-0.8543406E-07)
number of electron 775.0000782 magnetization
augmentation part 45.0841113 magnetization
Broyden mixing:
rms(total) = 0.13454E-03 rms(broyden)= 0.13447E-03
rms(prec ) = 0.14900E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4753
9.1302 5.7602 2.7132 2.7132 2.4904 2.4904 1.7476 1.7476 1.4695 1.4695
1.1383 1.1383 1.2183 1.2183 1.0333 1.0333 1.0690 1.0690 0.7004 0.7004
0.3030 0.3030 0.3272 0.3272 0.7338 0.7338 0.8009 0.8009 0.8199 0.7069
0.7069 0.4619 0.5812 0.5039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -764515.84273822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.24646782
PAW double counting = 88103.75856420 -87559.60813865
entropy T*S EENTRO = -0.11923788
eigenvalues EBANDS = -9078.33013895
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.12405678 eV
energy without entropy = -1190.00481891 energy(sigma->0) = -1190.08431082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2632
total energy-change (2. order) :-0.1008797E-04 (-0.4500018E-07)
number of electron 775.0000782 magnetization
augmentation part 45.0841404 magnetization
Broyden mixing:
rms(total) = 0.22462E-03 rms(broyden)= 0.22431E-03
rms(prec ) = 0.24634E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5199
9.3123 6.1522 3.0863 3.0863 2.5920 2.5920 1.7980 1.7980 1.6712 1.3451
1.3451 1.1385 1.1385 1.1968 1.1968 1.2208 0.7004 0.7004 1.0261 1.0261
0.3030 0.3030 0.3272 0.3272 0.7332 0.7332 0.8539 0.8539 0.8360 0.8360
0.7106 0.7106 0.5812 0.4619 0.5039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -764515.82837913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.24640125
PAW double counting = 88103.75159886 -87559.60122352
entropy T*S EENTRO = -0.11923177
eigenvalues EBANDS = -9078.34439747
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.12406687 eV
energy without entropy = -1190.00483510 energy(sigma->0) = -1190.08432295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2608
total energy-change (2. order) :-0.6229049E-05 (-0.2672894E-07)
number of electron 775.0000782 magnetization
augmentation part 45.0841404 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 725989.48099817
-Hartree energ DENC = -764515.82540716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.24641635
PAW double counting = 88103.71739071 -87559.56707733
entropy T*S EENTRO = -0.11922601
eigenvalues EBANDS = -9078.34733456
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.12407310 eV
energy without entropy = -1190.00484709 energy(sigma->0) = -1190.08433110
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991 0.9406
(the norm of the test charge is 1.0000)
1 -94.3028 2 -94.1817 3 -93.8110 4 -94.6390 5 -94.0720
6 -92.5876 7 -93.7042 8 -93.7069 9 -94.0820 10 -94.2725
11 -94.2053 12 -94.1854 13 -93.8494 14 -94.6855 15 -94.0614
16 -92.1107 17 -93.7500 18 -93.7533 19 -94.1449 20 -94.2412
21 -94.1692 22 -93.8580 23 -94.0071 24 -94.2324 25 -93.6915
26 -93.8348 27 -92.0351 28 -93.5204 29 -94.1319 30 -94.0551
31 -94.0001 32 -94.2346 33 -94.1397 34 -94.2200 35 -93.7332
36 -93.6320 37 -93.6852 38 -93.5183 39 -94.2668 40 -94.1041
41 -93.9596 42 -79.8998 43 -79.9294 44 -79.8380 45 -79.8580
46 -79.8459 47 -79.7524 48 -79.7760 49 -79.8111 50 -78.1769
51 -78.3935 52 -78.2481 53 -78.1480 54 -78.7536 55 -75.5862
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 305.90992 305.90992 305.90992
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Hartree749577.69061749577.81147************ -156.27341 -487.57102 -1105.62983
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Total -171.0426247 3.1494083 -45.3734130 -8.2680165 -0.5361653 -6.0440505
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VOLUME and BASIS-vectors are now :
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0.142E+02 -.768E+02 -.218E+03 -.146E+02 0.824E+02 0.219E+03 0.265E+00 -.543E+01 -.578E+00 0.187E-05 -.602E-05 -.115E-03
0.786E+02 0.199E+02 -.200E+03 -.840E+02 -.216E+02 0.199E+03 0.513E+01 0.163E+01 0.127E+01 0.900E-05 0.359E-05 -.122E-03
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-----------------------------------------------------------------------------------------------
-.298E+02 0.122E+02 0.111E+03 -.142E-12 -.540E-12 0.227E-11 0.298E+02 -.121E+02 -.111E+03 0.418E-03 -.176E-02 0.415E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
9.42200 0.65964 14.20759 0.016334 -0.011034 0.000900
9.45266 0.61825 11.17303 0.003787 -0.017823 -0.005274
0.49377 3.56869 13.73385 -0.100486 -0.019038 -0.125522
0.47807 3.59813 10.83129 0.190841 -0.039213 -0.129776
9.33822 3.57704 10.15304 -0.044773 -0.038646 -0.049242
9.96328 3.65367 15.36576 0.206895 -0.037606 0.250475
0.58664 0.60303 10.07867 0.030715 -0.001082 -0.023030
0.59359 0.64424 15.10033 0.073087 0.099134 -0.063469
0.58861 0.59641 12.58981 0.035218 0.026350 0.000551
9.37495 3.56607 12.73635 -0.118110 -0.136231 -0.140440
3.53443 0.64141 14.18989 -0.053820 -0.012979 -0.013042
3.53034 0.60887 11.16267 -0.005641 0.003617 0.009683
6.34156 3.58241 13.83496 0.042958 -0.057878 -0.165809
6.38717 3.56618 10.88973 -0.054560 -0.011498 -0.020845
3.46449 3.58374 10.14587 -0.012524 0.076393 0.026813
3.93292 3.54485 15.39972 -1.058992 0.040965 1.319288
6.49133 0.59270 10.13861 -0.035429 0.005526 -0.032871
6.47843 0.65673 15.16370 -0.063887 -0.006223 -0.049429
6.49066 0.60406 12.66523 -0.030517 -0.023028 -0.073798
3.47340 3.54032 12.75116 -0.082674 0.028643 -0.156087
9.56353 6.48577 14.12272 0.213111 -0.015591 -0.027098
9.35562 6.52280 11.17811 -0.075858 0.040269 0.038926
0.57686 9.45706 14.11590 -0.001542 0.023790 -0.034126
0.59709 9.43611 11.10314 0.060994 0.041634 -0.002603
9.41450 9.46086 10.16848 -0.039124 0.022859 -0.025735
9.46789 9.45987 15.22365 0.042319 0.054926 0.123128
0.25093 6.54854 9.82920 0.926359 -0.018343 -1.114311
0.60007 6.48109 15.02542 0.282240 -0.088268 -0.102167
0.62018 6.51751 12.46314 0.137658 -0.007476 0.090024
9.44433 9.48088 12.68547 -0.013670 0.036483 0.002097
3.47593 6.46712 14.29400 0.114694 0.016054 0.194150
3.78259 6.50747 11.43620 0.104112 -0.002878 0.000888
6.50615 9.45823 14.23652 -0.040577 -0.004829 -0.039734
6.49696 9.45916 11.22890 -0.035698 0.006394 -0.023673
3.55946 9.44160 10.15082 0.027660 -0.069275 -0.002855
3.52494 9.46583 15.17106 0.038311 -0.043257 -0.063140
6.43075 6.52552 10.21966 -0.115884 0.013687 -0.067571
6.39963 6.44718 15.40228 -0.033562 -0.058714 0.022856
6.56544 6.54227 12.80780 -0.056014 0.074628 -0.097859
3.53174 9.47048 12.67378 -0.013317 -0.023420 -0.082925
8.14513 7.85803 19.24496 -1.437822 1.074853 -0.440752
9.55898 4.71951 14.04415 -0.055471 0.146191 0.116384
9.35685 2.37309 11.31343 0.058849 0.042978 0.083865
9.31860 4.74810 11.33615 0.062458 -0.017643 0.125844
9.49337 2.43699 14.15223 0.048125 0.121277 -0.014564
0.61800 1.81233 13.86252 0.005473 -0.047915 -0.005665
0.59407 5.33270 11.08485 -0.070380 0.015382 0.099321
0.58522 1.86858 11.19484 -0.028511 0.022792 0.044041
0.63230 5.32647 13.78545 -0.008656 0.091546 0.030318
10.75617 0.61006 9.77436 0.002593 0.003135 0.006724
10.79670 0.67410 15.48544 -0.034066 -0.022746 0.027941
2.19692 0.63063 15.45467 0.014270 -0.029747 -0.003453
2.21837 0.59364 9.76521 -0.017473 0.006269 0.019353
1.88204 3.56911 9.70180 -0.075948 -0.043988 0.060308
2.96388 3.54194 16.60887 0.814346 -0.002434 -0.601711
11.62626 3.59151 15.27467 -0.296165 0.051222 -0.062247
10.93419 3.58561 9.68847 -0.003969 0.015806 0.036914
10.61231 0.65994 12.60891 -0.022325 0.012742 0.007040
2.37256 0.62830 12.60176 0.008614 -0.000881 0.016983
1.77285 3.56690 12.62310 -0.094222 0.005007 0.016401
11.17455 3.57088 12.48066 -0.261374 0.007842 -0.189826
3.52403 4.69496 14.10769 0.038234 -0.024637 -0.062846
3.50409 2.38111 11.30490 0.011547 -0.017081 0.025958
3.48958 4.79801 11.30361 -0.017787 0.030586 -0.035176
3.54424 2.39903 14.10052 0.011345 -0.009053 -0.038353
6.49155 1.81804 13.92852 0.008449 -0.022842 0.013557
6.47470 5.25188 11.31565 0.000853 -0.023247 0.045834
6.48276 1.86313 11.26451 0.003123 0.018954 0.039853
6.54156 5.32008 14.05345 0.038057 -0.017652 -0.116247
4.86864 0.59592 9.80649 0.032321 0.002681 -0.013000
4.86328 0.65914 15.51062 0.036363 0.012606 -0.020218
8.09053 0.67808 15.51385 0.032062 -0.006209 -0.019674
8.10706 0.59690 9.80035 -0.008787 0.005361 -0.013197
7.73754 3.56395 9.71713 0.031776 0.003839 0.014144
9.12041 3.94171 16.62256 -0.273085 -0.146213 0.333186
5.58554 3.54054 15.34083 0.243657 -0.007025 -0.043121
5.07585 3.58896 9.71439 0.017831 -0.002413 0.024875
4.70259 0.64419 12.64972 0.023276 0.007607 0.006493
8.28053 0.65101 12.68297 -0.001571 0.005140 -0.002994
7.65563 3.56786 12.75088 0.020028 0.022677 0.009422
5.23142 3.57775 12.56276 0.095144 0.014434 0.068959
9.46152 10.69479 14.02312 -0.009069 -0.102243 0.188475
9.38119 8.28236 11.36292 -0.009465 -0.022159 0.068672
9.42744 10.67921 11.33546 -0.006784 0.011589 0.033923
9.45923 8.26241 14.00339 -0.045320 -0.144800 0.329051
0.61549 7.70302 13.87865 -0.017890 -0.007497 0.027724
0.58248 11.21546 11.26895 -0.008863 -0.023561 0.039219
0.62010 7.66707 11.13953 -0.041670 -0.018878 0.086829
0.57641 11.22394 13.93926 0.002722 -0.023820 0.003368
10.43091 6.52411 9.86516 -0.171944 -0.015131 0.060476
10.83707 6.46473 15.43131 -0.337031 -0.009145 0.039459
2.16061 6.47252 15.47956 -0.071250 0.031047 -0.015589
1.30266 6.53652 8.68498 -0.758510 -0.000938 0.515643
1.95202 9.46100 9.79780 -0.054047 0.037862 0.021423
1.90246 9.46582 15.47995 -0.004395 -0.004608 0.040809
11.11884 9.45413 15.44916 0.230185 0.005433 -0.245411
11.03114 9.44618 9.80074 -0.002896 -0.018363 0.009644
10.61990 6.50520 12.58702 -0.048153 -0.037915 0.059975
2.42645 6.49053 12.61253 0.007579 -0.004195 -0.016912
1.75419 9.45859 12.60989 -0.027496 -0.004199 0.017595
11.22852 9.45098 12.61615 -0.023225 -0.008761 0.008337
3.53222 10.68383 13.99285 0.001995 0.008395 0.032189
3.54239 8.22375 11.33493 -0.022452 -0.018087 -0.035603
3.56599 10.65222 11.32320 0.008760 0.021557 0.015952
3.51599 8.24958 13.99589 0.002989 0.029258 0.025404
6.53130 7.68455 14.15653 -0.043605 -0.025700 -0.057196
6.49443 11.22885 11.35212 -0.000005 -0.006063 0.041324
6.48451 7.68748 11.43159 -0.003388 0.001017 0.071269
6.47866 11.22339 14.01831 -0.000702 -0.000972 0.003890
4.78260 6.52609 9.94571 0.058081 -0.009842 0.092462
4.70873 6.48006 15.49801 0.264030 -0.031452 -0.087242
8.27231 6.43146 15.52742 -1.439637 -0.494698 1.600711
7.99093 6.54395 9.78591 -0.031218 -0.004210 -0.014332
7.78186 9.46906 9.85826 0.025734 -0.010097 0.003023
7.82527 9.48783 15.51845 -0.018998 -0.032375 -0.033723
5.14257 9.47317 15.52775 0.008725 0.015516 0.002739
5.19202 9.42061 9.85258 -0.010485 0.001737 -0.012435
4.78424 6.47210 12.77169 0.280110 -0.017751 0.210728
8.29623 6.49034 12.69177 0.009250 -0.030077 0.143716
7.64779 9.46682 12.71089 0.012432 -0.012284 0.009818
5.31995 9.44473 12.69385 -0.000976 -0.004103 -0.007141
7.90372 5.58105 16.54136 1.589292 0.871295 -2.287425
5.15996 4.55595 42.65246 -2.014935 -0.132873 -1.270847
3.89756 4.77699 41.67504 2.101390 0.403102 2.340640
5.03977 7.74295 41.83506 -0.010926 -0.987492 0.532553
5.51699 4.98670 40.55288 0.224846 -0.491377 -0.007821
6.72530 6.26086 40.74377 0.211391 0.050230 -0.232100
5.35987 7.71813 39.28048 -0.062349 0.556568 -0.189581
4.15194 6.44305 39.09451 -0.387077 0.099527 0.107360
5.82659 4.96080 38.03747 0.050002 -0.309691 0.188714
7.03721 6.23231 38.22896 0.354310 -0.061366 -0.088094
5.66188 7.70652 36.78936 -0.060354 0.281233 -0.149306
4.45518 6.43217 36.59600 -0.307974 0.063376 0.117886
6.13139 4.95762 35.52935 0.059933 -0.276184 0.158933
7.33965 6.22974 35.72495 0.290001 -0.070717 -0.107266
5.97356 7.70186 34.27721 -0.054969 0.253727 -0.155644
4.76302 6.43086 34.08682 -0.280237 0.068327 0.111907
6.44760 4.94071 33.04186 0.055166 -0.260548 0.170337
7.64775 6.22240 33.21686 0.277742 -0.073726 -0.106619
6.27967 7.66229 31.74719 -0.052926 0.257398 -0.173233
5.06370 6.39302 31.59088 -0.275930 0.074698 0.105862
6.73386 4.87801 30.55403 0.054976 -0.246460 0.171096
7.93625 6.16277 30.68690 0.275420 -0.072391 -0.107855
6.53355 7.58110 29.22330 -0.063272 0.257068 -0.161660
5.32825 6.29878 29.09364 -0.254079 0.069335 0.108395
6.99385 4.79837 28.03773 0.075380 -0.221045 0.127391
8.19724 6.08467 28.16376 0.257369 -0.049325 -0.123759
6.71351 7.52216 26.74820 -0.093940 0.239222 -0.086019
5.58749 6.17785 26.55254 -0.229492 0.024956 0.127698
7.35761 4.83160 25.46974 0.107188 -0.204830 0.053196
8.49279 6.16437 25.69402 0.249086 0.022868 -0.123624
6.90393 7.61094 24.34000 -0.119866 0.198645 0.011539
5.93503 6.18591 23.97887 -0.215221 -0.078973 0.126067
7.88944 5.12992 22.89728 0.137102 -0.251188 -0.017443
8.88269 6.52034 23.31837 0.256606 0.165587 -0.120550
7.24106 7.96294 22.01599 -0.114126 0.123650 -0.004803
6.40187 6.51680 21.48670 -0.866949 -0.312419 0.035336
8.44930 5.74878 20.22390 -0.231714 -1.020766 0.272264
9.36826 6.95890 21.12732 -0.670435 -0.233100 -0.551258
4.88653 6.61589 41.68858 -1.503616 0.828564 -0.773017
5.64255 6.06273 40.60547 1.170764 -0.444531 -0.285537
5.21485 6.64176 39.24457 -0.250491 0.258943 0.075890
5.96989 6.04565 38.07521 0.172697 -0.173780 0.150193
5.52475 6.61895 36.75039 -0.185522 0.183409 0.013521
6.26894 6.04559 35.56923 0.207359 -0.194266 0.054536
5.83473 6.61316 34.24154 -0.229957 0.205853 -0.004712
6.57675 6.03093 33.06650 0.268453 -0.215134 0.024522
6.13806 6.57351 31.73131 -0.276311 0.214371 -0.014967
6.86293 5.96886 30.55687 0.271819 -0.222025 0.025375
6.40276 6.49084 29.22071 -0.241227 0.208373 -0.034139
7.12335 5.88982 28.03939 0.141057 -0.225129 0.078186
6.64571 6.42593 26.71364 -0.079771 0.246585 -0.052134
7.43431 5.92696 25.52628 -0.076842 -0.322989 0.145524
6.95103 6.51791 24.22649 0.097946 0.387541 -0.017167
7.86316 6.21393 23.06292 -0.353785 -0.514966 0.082828
7.35681 6.89183 21.80687 -0.039428 0.489586 0.174627
8.33585 6.70427 20.71446 3.200465 0.445267 -0.982377
5.92862 7.19130 18.63619 2.145979 0.570431 -0.094043
7.85027 9.66732 20.01431 -1.830962 1.479601 1.691809
9.81104 9.22206 18.21067 0.016011 -2.117750 -1.277473
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total drift: 0.007369 0.067159 -0.294441
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
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free energy TOTEN = -1190.1240730999 eV
energy without entropy= -1190.0048470939 energy(sigma->0) = -1190.08433110
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volume of typ 1: 3.4 %
volume of typ 2: 1.9 %
volume of typ 3: 0.1 %
volume of typ 4: 0.5 %
volume of typ 5: 0.2 %