vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.08.14 04:25:01
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = Opt_Response_BPDAmTB12
PREC = Normal
ENCUT = 400.000
IBRION = 8
NSW = 1
ISIF = 2
NELMIN = 6
EDIFF = 1.0e-05
VOSKOWN = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LEPSILON = .TRUE.
LRPA = .FALSE.
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = -5
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.32 0.75 0.73
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 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 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
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 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: Opt_Response_BPDAmTB12
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 0.106 0.300 0.910- 4 1.38 2 1.40 7 1.46
2 0.077 0.339 0.961- 1 1.40 3 1.41 8 1.50
3 0.029 0.310 0.005- 361 1.09 2 1.41 6 1.42
4 0.087 0.234 0.898- 362 1.09 1 1.38 5 1.39
5 0.040 0.205 0.941- 363 1.09 4 1.39 6 1.42
6 0.012 0.241 0.996- 5 1.42 3 1.42 9 1.50
7 0.152 0.341 0.870- 604 1.23 579 1.42 1 1.46
8 0.104 0.409 0.952- 603 1.22 579 1.44 2 1.50
9 0.963 0.200 0.036- 10 1.42 12 1.42 6 1.50
10 0.901 0.226 0.060- 364 1.09 11 1.40 9 1.42
11 0.853 0.180 0.084- 14 1.40 10 1.40 16 1.48
12 0.975 0.130 0.039- 365 1.09 13 1.40 9 1.42
13 0.925 0.084 0.060- 366 1.09 14 1.39 12 1.40
14 0.864 0.111 0.081- 13 1.39 11 1.40 15 1.47
15 0.802 0.075 0.103- 606 1.23 580 1.43 14 1.47
16 0.786 0.191 0.115- 605 1.23 580 1.43 11 1.48
17 0.696 0.114 0.164- 18 1.40 20 1.40 580 1.43
18 0.654 0.166 0.186- 368 1.08 19 1.39 17 1.40
19 0.594 0.151 0.219- 367 1.08 18 1.39 22 1.41
20 0.672 0.048 0.174- 369 1.09 17 1.40 21 1.41
21 0.610 0.033 0.206- 20 1.41 22 1.43 30 1.51
22 0.570 0.086 0.234- 19 1.41 21 1.43 23 1.50
23 0.507 0.079 0.275- 26 1.41 24 1.43 22 1.50
24 0.485 0.130 0.321- 25 1.40 23 1.43 29 1.51
25 0.424 0.122 0.356- 370 1.09 28 1.39 24 1.40
26 0.467 0.021 0.272- 371 1.08 27 1.40 23 1.41
27 0.407 0.013 0.308- 372 1.09 28 1.39 26 1.40
28 0.384 0.064 0.349- 577 1.09 27 1.39 25 1.39
29 0.522 0.195 0.337- 374 1.10 375 1.10 373 1.10 24 1.51
30 0.593 0.959 0.203- 376 1.09 378 1.09 377 1.10 21 1.51
31 0.754 1.000 0.462- 32 1.39 34 1.39 37 1.47
32 0.750 0.930 0.464- 31 1.39 33 1.40 38 1.50
33 0.695 0.898 0.496- 379 1.09 32 1.40 36 1.42
34 0.707 0.041 0.493- 380 1.09 35 1.39 31 1.39
35 0.654 0.010 0.527- 381 1.09 34 1.39 36 1.42
36 0.645 0.939 0.526- 35 1.42 33 1.42 39 1.49
37 0.813 0.021 0.423- 608 1.22 581 1.42 31 1.47
38 0.810 0.903 0.427- 607 1.22 581 1.45 32 1.50
39 0.581 0.913 0.555- 42 1.41 40 1.41 36 1.49
40 0.572 0.848 0.581- 382 1.09 41 1.39 39 1.41
41 0.511 0.832 0.613- 40 1.39 44 1.40 46 1.48
42 0.525 0.958 0.556- 383 1.09 43 1.40 39 1.41
43 0.465 0.942 0.590- 384 1.09 44 1.38 42 1.40
44 0.460 0.880 0.620- 43 1.38 41 1.40 45 1.48
45 0.405 0.851 0.661- 610 1.23 582 1.43 44 1.48
46 0.486 0.768 0.641- 609 1.23 582 1.43 41 1.48
47 0.381 0.734 0.707- 48 1.39 50 1.40 582 1.43
48 0.395 0.665 0.699- 386 1.09 49 1.38 47 1.39
49 0.355 0.618 0.731- 385 1.08 48 1.38 52 1.42
50 0.328 0.751 0.749- 387 1.09 47 1.40 51 1.41
51 0.287 0.702 0.782- 50 1.41 52 1.44 60 1.51
52 0.299 0.632 0.773- 49 1.42 51 1.44 53 1.51
53 0.259 0.574 0.802- 56 1.42 54 1.44 52 1.51
54 0.273 0.504 0.789- 55 1.40 53 1.44 59 1.51
55 0.235 0.452 0.819- 388 1.08 58 1.40 54 1.40
56 0.204 0.583 0.847- 389 1.09 57 1.39 53 1.42
57 0.168 0.531 0.878- 390 1.08 56 1.39 58 1.40
58 0.183 0.464 0.865- 57 1.40 55 1.40 579 1.43
59 0.329 0.475 0.746- 393 1.10 391 1.10 392 1.10 54 1.51
60 0.233 0.732 0.826- 395 1.10 394 1.10 396 1.10 51 1.51
61 0.657 0.141 0.952- 64 1.38 62 1.39 67 1.46
62 0.624 0.178 0.001- 61 1.39 63 1.40 68 1.51
63 0.577 0.147 0.044- 397 1.09 62 1.40 66 1.43
64 0.647 0.072 0.944- 398 1.09 61 1.38 65 1.39
65 0.601 0.041 0.986- 399 1.09 64 1.39 66 1.41
66 0.566 0.076 0.037- 65 1.41 63 1.43 69 1.50
67 0.694 0.185 0.907- 612 1.24 583 1.42 61 1.46
68 0.646 0.250 0.990- 611 1.22 583 1.45 62 1.51
69 0.513 0.036 0.073- 70 1.41 72 1.42 66 1.50
70 0.455 0.066 0.102- 400 1.09 71 1.39 69 1.41
71 0.404 0.025 0.127- 70 1.39 74 1.40 76 1.49
72 0.516 0.965 0.071- 401 1.09 73 1.40 69 1.42
73 0.464 0.924 0.094- 402 1.09 74 1.39 72 1.40
74 0.408 0.955 0.122- 73 1.39 71 1.40 75 1.48
75 0.346 0.925 0.152- 614 1.22 584 1.43 74 1.48
76 0.340 0.042 0.162- 613 1.22 584 1.44 71 1.49
77 0.240 0.974 0.204- 78 1.40 80 1.40 584 1.43
78 0.198 0.030 0.211- 404 1.09 79 1.38 77 1.40
79 0.135 0.024 0.238- 403 1.08 78 1.38 82 1.42
80 0.211 0.911 0.221- 405 1.09 77 1.40 81 1.41
81 0.145 0.904 0.245- 80 1.41 82 1.44 90 1.51
82 0.105 0.963 0.260- 79 1.42 81 1.44 83 1.50
83 0.037 0.964 0.295- 86 1.42 84 1.44 82 1.50
84 0.001 0.024 0.312- 85 1.40 83 1.44 89 1.52
85 0.940 0.021 0.347- 406 1.08 84 1.40 88 1.40
86 0.005 0.904 0.317- 407 1.08 87 1.39 83 1.42
87 0.944 0.900 0.352- 408 1.09 86 1.39 88 1.40
88 0.910 0.960 0.367- 87 1.40 85 1.40 581 1.43
89 0.021 0.096 0.297- 411 1.10 409 1.10 410 1.10 84 1.52
90 0.122 0.832 0.250- 412 1.09 414 1.10 413 1.10 81 1.51
91 0.299 0.869 0.512- 94 1.38 92 1.39 97 1.48
92 0.293 0.799 0.510- 91 1.39 93 1.40 98 1.51
93 0.239 0.767 0.542- 415 1.09 92 1.40 96 1.43
94 0.252 0.908 0.545- 416 1.09 91 1.38 95 1.39
95 0.198 0.877 0.576- 417 1.09 94 1.39 96 1.42
96 0.188 0.806 0.576- 95 1.42 93 1.43 99 1.52
97 0.359 0.891 0.474- 616 1.22 585 1.42 91 1.48
98 0.350 0.774 0.467- 615 1.21 585 1.46 92 1.51
99 0.125 0.778 0.609- 102 1.42 100 1.43 96 1.52
100 0.108 0.709 0.617- 418 1.09 101 1.40 99 1.43
101 0.049 0.690 0.651- 104 1.39 100 1.40 106 1.50
102 0.077 0.825 0.634- 419 1.09 103 1.39 99 1.42
103 0.018 0.806 0.667- 420 1.09 104 1.39 102 1.39
104 0.005 0.738 0.677- 103 1.39 101 1.39 105 1.49
105 0.948 0.705 0.712- 618 1.23 586 1.43 104 1.49
106 0.020 0.623 0.670- 617 1.22 586 1.45 101 1.50
107 0.915 0.583 0.736- 108 1.40 110 1.41 586 1.46
108 0.931 0.514 0.730- 422 1.09 109 1.39 107 1.40
109 0.892 0.465 0.762- 421 1.08 108 1.39 112 1.41
110 0.856 0.597 0.773- 423 1.09 107 1.41 111 1.41
111 0.816 0.547 0.803- 110 1.41 112 1.43 120 1.51
112 0.833 0.477 0.800- 109 1.41 111 1.43 113 1.53
113 0.795 0.419 0.833- 116 1.42 114 1.43 112 1.53
114 0.799 0.351 0.811- 115 1.40 113 1.43 119 1.51
115 0.764 0.299 0.845- 424 1.08 118 1.40 114 1.40
116 0.754 0.427 0.892- 425 1.08 117 1.40 113 1.42
117 0.720 0.376 0.925- 426 1.09 116 1.40 118 1.40
118 0.724 0.309 0.902- 115 1.40 117 1.40 583 1.45
119 0.839 0.323 0.752- 429 1.09 428 1.10 427 1.10 114 1.51
120 0.754 0.572 0.839- 430 1.10 431 1.10 432 1.10 111 1.51
121 0.205 0.950 0.974- 124 1.38 122 1.39 127 1.47
122 0.176 0.988 0.025- 121 1.39 123 1.39 128 1.49
123 0.129 0.960 0.069- 433 1.09 122 1.39 126 1.42
124 0.190 0.882 0.965- 434 1.09 121 1.38 125 1.39
125 0.143 0.853 0.009- 435 1.09 124 1.39 126 1.41
126 0.112 0.891 0.061- 125 1.41 123 1.42 129 1.49
127 0.246 0.994 0.931- 620 1.24 587 1.43 121 1.47
128 0.198 0.059 0.015- 619 1.22 587 1.45 122 1.49
129 0.058 0.858 0.101- 130 1.42 132 1.42 126 1.49
130 0.005 0.895 0.130- 436 1.09 131 1.39 129 1.42
131 0.952 0.862 0.162- 130 1.39 134 1.39 136 1.50
132 0.056 0.787 0.107- 437 1.09 133 1.40 129 1.42
133 0.003 0.753 0.138- 438 1.09 134 1.39 132 1.40
134 0.951 0.792 0.165- 133 1.39 131 1.39 135 1.48
135 0.888 0.770 0.198- 622 1.22 588 1.43 134 1.48
136 0.888 0.888 0.192- 621 1.22 588 1.43 131 1.50
137 0.784 0.830 0.241- 138 1.40 140 1.40 588 1.42
138 0.753 0.889 0.262- 440 1.09 139 1.39 137 1.40
139 0.692 0.887 0.296- 439 1.08 138 1.39 142 1.42
140 0.748 0.770 0.251- 441 1.09 137 1.40 141 1.41
141 0.683 0.768 0.281- 140 1.41 142 1.44 150 1.51
142 0.653 0.828 0.308- 139 1.42 141 1.44 143 1.51
143 0.585 0.832 0.343- 146 1.42 144 1.44 142 1.51
144 0.557 0.892 0.373- 145 1.41 143 1.44 149 1.51
145 0.494 0.890 0.405- 442 1.09 144 1.41 148 1.41
146 0.541 0.775 0.347- 443 1.08 147 1.40 143 1.42
147 0.480 0.773 0.381- 444 1.09 146 1.40 148 1.40
148 0.454 0.831 0.412- 147 1.40 145 1.41 585 1.44
149 0.589 0.961 0.375- 447 1.09 446 1.09 445 1.10 144 1.51
150 0.653 0.698 0.280- 448 1.10 449 1.10 450 1.10 141 1.51
151 0.828 0.699 0.553- 152 1.39 154 1.39 157 1.48
152 0.814 0.631 0.543- 151 1.39 153 1.40 158 1.51
153 0.759 0.600 0.574- 451 1.09 152 1.40 156 1.42
154 0.784 0.739 0.590- 452 1.09 151 1.39 155 1.39
155 0.728 0.709 0.619- 453 1.09 154 1.39 156 1.42
156 0.715 0.639 0.615- 155 1.42 153 1.42 159 1.51
157 0.892 0.717 0.520- 624 1.22 589 1.43 151 1.48
158 0.868 0.604 0.496- 623 1.21 589 1.44 152 1.51
159 0.658 0.610 0.656- 162 1.42 160 1.43 156 1.51
160 0.633 0.542 0.650- 454 1.09 161 1.40 159 1.43
161 0.586 0.519 0.696- 164 1.39 160 1.40 166 1.50
162 0.626 0.651 0.705- 455 1.09 163 1.39 159 1.42
163 0.577 0.628 0.749- 456 1.09 164 1.38 162 1.39
164 0.559 0.560 0.746- 163 1.38 161 1.39 165 1.48
165 0.512 0.522 0.789- 626 1.22 590 1.43 164 1.48
166 0.553 0.451 0.704- 625 1.22 590 1.44 161 1.50
167 0.472 0.400 0.791- 168 1.40 170 1.41 590 1.45
168 0.469 0.337 0.760- 458 1.08 169 1.39 167 1.40
169 0.432 0.285 0.790- 457 1.08 168 1.39 172 1.42
170 0.431 0.409 0.849- 459 1.09 167 1.41 171 1.41
171 0.391 0.357 0.877- 170 1.41 172 1.44 180 1.52
172 0.393 0.290 0.849- 169 1.42 171 1.44 173 1.51
173 0.357 0.229 0.876- 176 1.42 174 1.44 172 1.51
174 0.358 0.162 0.847- 175 1.40 173 1.44 179 1.51
175 0.319 0.111 0.876- 460 1.08 178 1.40 174 1.40
176 0.318 0.233 0.936- 461 1.08 177 1.39 173 1.42
177 0.281 0.180 0.965- 462 1.09 176 1.39 178 1.40
178 0.280 0.117 0.934- 175 1.40 177 1.40 587 1.43
179 0.395 0.138 0.785- 464 1.09 465 1.10 463 1.10 174 1.51
180 0.345 0.383 0.932- 466 1.10 467 1.10 468 1.11 171 1.52
181 0.712 0.754 0.955- 184 1.38 182 1.39 187 1.48
182 0.679 0.800 0.997- 181 1.39 183 1.40 188 1.50
183 0.632 0.779 0.045- 469 1.09 182 1.40 186 1.43
184 0.700 0.685 0.962- 470 1.09 181 1.38 185 1.39
185 0.654 0.664 0.010- 471 1.09 184 1.39 186 1.42
186 0.616 0.709 0.052- 185 1.42 183 1.43 189 1.51
187 0.756 0.789 0.907- 628 1.22 591 1.43 181 1.48
188 0.707 0.868 0.979- 627 1.23 591 1.44 182 1.50
189 0.562 0.679 0.096- 192 1.42 190 1.43 186 1.51
190 0.517 0.715 0.139- 472 1.09 191 1.41 189 1.43
191 0.464 0.681 0.171- 194 1.39 190 1.41 196 1.51
192 0.551 0.608 0.091- 473 1.09 193 1.39 189 1.42
193 0.498 0.574 0.122- 474 1.09 194 1.38 192 1.39
194 0.454 0.612 0.161- 193 1.38 191 1.39 195 1.48
195 0.393 0.589 0.196- 630 1.23 592 1.42 194 1.48
196 0.409 0.703 0.219- 629 1.21 592 1.46 191 1.51
197 0.301 0.646 0.264- 198 1.40 200 1.41 592 1.45
198 0.273 0.705 0.292- 476 1.09 199 1.39 197 1.40
199 0.212 0.703 0.325- 475 1.08 198 1.39 202 1.42
200 0.261 0.587 0.272- 477 1.09 197 1.41 201 1.41
201 0.198 0.586 0.305- 200 1.41 202 1.44 210 1.52
202 0.170 0.646 0.334- 199 1.42 201 1.44 203 1.51
203 0.104 0.652 0.372- 206 1.42 204 1.44 202 1.51
204 0.083 0.709 0.410- 205 1.41 203 1.44 209 1.51
205 0.020 0.710 0.443- 478 1.08 208 1.40 204 1.41
206 0.057 0.598 0.375- 479 1.09 207 1.39 203 1.42
207 0.997 0.597 0.412- 480 1.09 206 1.39 208 1.40
208 0.976 0.655 0.447- 207 1.40 205 1.40 589 1.44
209 0.123 0.772 0.425- 482 1.09 483 1.10 481 1.10 204 1.51
210 0.165 0.517 0.301- 486 1.09 484 1.10 485 1.10 201 1.52
211 0.345 0.526 0.561- 214 1.39 212 1.39 217 1.49
212 0.345 0.456 0.562- 213 1.39 211 1.39 218 1.49
213 0.291 0.420 0.589- 487 1.09 212 1.39 216 1.41
214 0.290 0.562 0.585- 488 1.09 211 1.39 215 1.40
215 0.235 0.526 0.611- 489 1.09 214 1.40 216 1.42
216 0.234 0.455 0.614- 213 1.41 215 1.42 219 1.49
217 0.410 0.550 0.533- 632 1.21 593 1.43 211 1.49
218 0.409 0.432 0.533- 631 1.22 593 1.43 212 1.49
219 0.177 0.419 0.647- 222 1.41 220 1.42 216 1.49
220 0.163 0.349 0.636- 490 1.09 221 1.40 219 1.42
221 0.109 0.319 0.672- 224 1.39 220 1.40 226 1.50
222 0.136 0.455 0.692- 491 1.09 223 1.39 219 1.41
223 0.084 0.425 0.728- 492 1.10 224 1.39 222 1.39
224 0.072 0.357 0.718- 223 1.39 221 1.39 225 1.46
225 0.026 0.313 0.754- 634 1.24 594 1.43 224 1.46
226 0.082 0.249 0.674- 633 1.22 594 1.45 221 1.50
227 0.991 0.191 0.746- 230 1.40 228 1.40 594 1.44
228 0.985 0.129 0.712- 494 1.09 229 1.40 227 1.40
229 0.946 0.077 0.739- 493 1.09 228 1.40 232 1.42
230 0.952 0.196 0.805- 495 1.08 227 1.40 231 1.40
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238 0.794 0.911 0.893- 237 1.40 235 1.41 591 1.45
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245 0.212 0.507 0.075- 507 1.09 244 1.39 246 1.42
246 0.168 0.552 0.108- 245 1.42 243 1.43 249 1.52
247 0.339 0.630 0.998- 636 1.23 595 1.43 241 1.49
248 0.270 0.711 0.050- 635 1.22 595 1.45 242 1.51
249 0.106 0.524 0.144- 252 1.42 250 1.43 246 1.52
250 0.057 0.561 0.181- 508 1.09 251 1.41 249 1.43
251 0.001 0.528 0.212- 254 1.39 250 1.41 256 1.52
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253 0.041 0.420 0.172- 510 1.09 254 1.39 252 1.39
254 0.994 0.459 0.206- 253 1.39 251 1.39 255 1.49
255 0.932 0.436 0.241- 638 1.22 596 1.42 254 1.49
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258 0.804 0.554 0.324- 512 1.09 259 1.40 257 1.40
259 0.743 0.551 0.359- 511 1.09 258 1.40 262 1.42
260 0.809 0.434 0.331- 513 1.09 257 1.41 261 1.41
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275 0.745 0.382 0.624- 525 1.09 274 1.40 276 1.42
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282 0.662 0.307 0.714- 527 1.09 283 1.39 279 1.42
283 0.619 0.276 0.760- 528 1.09 284 1.38 282 1.39
284 0.612 0.207 0.757- 283 1.38 281 1.39 285 1.48
285 0.575 0.162 0.803- 642 1.23 598 1.42 284 1.48
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287 0.552 0.036 0.811- 290 1.40 288 1.41 598 1.45
288 0.561 0.970 0.787- 530 1.09 289 1.40 287 1.41
289 0.527 0.916 0.818- 529 1.09 288 1.40 292 1.43
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291 0.470 0.991 0.894- 290 1.41 292 1.44 300 1.51
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293 0.445 0.861 0.905- 296 1.41 294 1.44 292 1.53
294 0.464 0.792 0.901- 295 1.42 293 1.44 299 1.51
295 0.427 0.741 0.935- 532 1.09 298 1.41 294 1.42
296 0.387 0.871 0.946- 533 1.08 297 1.39 293 1.41
297 0.351 0.821 0.979- 534 1.09 296 1.39 298 1.40
298 0.369 0.753 0.974- 297 1.40 295 1.41 595 1.46
299 0.524 0.767 0.862- 536 1.10 535 1.10 537 1.10 294 1.51
300 0.424 0.016 0.949- 540 1.09 538 1.09 539 1.10 291 1.51
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305 0.735 0.403 0.129- 543 1.09 304 1.39 306 1.42
306 0.692 0.450 0.160- 303 1.42 305 1.42 309 1.50
307 0.859 0.523 0.045- 644 1.23 599 1.43 301 1.48
308 0.796 0.605 0.101- 643 1.22 599 1.43 302 1.50
309 0.626 0.426 0.188- 312 1.42 310 1.42 306 1.50
310 0.588 0.461 0.237- 544 1.09 311 1.40 309 1.42
311 0.525 0.434 0.257- 314 1.40 310 1.40 316 1.51
312 0.600 0.366 0.160- 545 1.09 313 1.39 309 1.42
313 0.539 0.339 0.182- 546 1.09 314 1.39 312 1.39
314 0.503 0.373 0.231- 313 1.39 311 1.40 315 1.48
315 0.437 0.355 0.260- 646 1.22 600 1.42 314 1.48
316 0.471 0.459 0.304- 645 1.22 600 1.44 311 1.51
317 0.361 0.405 0.348- 318 1.40 320 1.40 600 1.43
318 0.327 0.461 0.372- 548 1.09 317 1.40 319 1.40
319 0.267 0.453 0.408- 547 1.08 318 1.40 322 1.42
320 0.335 0.342 0.366- 549 1.08 317 1.40 321 1.40
321 0.275 0.333 0.403- 320 1.40 322 1.44 330 1.51
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324 0.126 0.444 0.475- 325 1.41 323 1.44 329 1.51
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329 0.148 0.516 0.478- 555 1.09 554 1.09 553 1.10 324 1.51
330 0.259 0.260 0.415- 558 1.10 557 1.10 556 1.10 321 1.51
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333 0.362 0.100 0.636- 559 1.10 332 1.38 336 1.41
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335 0.305 0.208 0.621- 561 1.09 334 1.40 336 1.41
336 0.303 0.139 0.641- 333 1.41 335 1.41 339 1.48
337 0.495 0.218 0.584- 648 1.22 601 1.42 331 1.49
338 0.492 0.108 0.624- 647 1.22 601 1.39 332 1.49
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340 0.225 0.045 0.680- 562 1.09 341 1.39 339 1.42
341 0.182 0.022 0.731- 340 1.39 344 1.39 346 1.49
342 0.227 0.155 0.737- 563 1.09 343 1.39 339 1.41
343 0.186 0.130 0.788- 564 1.10 344 1.38 342 1.39
344 0.162 0.065 0.783- 343 1.38 341 1.39 345 1.47
345 0.121 0.027 0.831- 650 1.24 602 1.42 344 1.47
346 0.158 0.953 0.749- 649 1.23 602 1.42 341 1.49
347 0.083 0.905 0.840- 350 1.39 348 1.40 602 1.43
348 0.087 0.837 0.822- 566 1.08 349 1.40 347 1.40
349 0.049 0.788 0.856- 565 1.09 348 1.40 352 1.42
350 0.038 0.920 0.892- 567 1.08 347 1.39 351 1.40
351 0.999 0.872 0.926- 350 1.40 352 1.44 360 1.51
352 0.005 0.802 0.911- 349 1.42 351 1.44 353 1.51
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356 0.909 0.761 0.987- 569 1.09 357 1.39 353 1.42
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358 0.890 0.645 0.022- 355 1.40 357 1.40 599 1.44
359 0.045 0.647 0.911- 571 1.10 572 1.10 573 1.10 354 1.51
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530 0.594 0.959 0.745- 288 1.09
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533 0.366 0.921 0.952- 296 1.08
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535 0.533 0.713 0.875- 299 1.10
536 0.570 0.795 0.873- 299 1.10
537 0.516 0.770 0.807- 299 1.10
538 0.372 0.016 0.930- 300 1.09
539 0.437 0.068 0.961- 300 1.10
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541 0.681 0.557 0.183- 303 1.09
542 0.822 0.383 0.066- 304 1.09
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564 0.179 0.160 0.834- 343 1.10
565 0.055 0.737 0.838- 349 1.09
566 0.119 0.820 0.780- 348 1.08
567 0.033 0.972 0.907- 350 1.08
568 0.965 0.577 0.983- 355 1.08
569 0.891 0.812 0.991- 356 1.09
570 0.829 0.731 0.052- 357 1.08
571 0.053 0.596 0.931- 359 1.10
572 0.091 0.677 0.918- 359 1.10
573 0.035 0.643 0.857- 359 1.10
574 0.901 0.908 0.956- 360 1.10
575 0.969 0.957 0.985- 360 1.10
576 0.950 0.879 0.025- 360 1.10
577 0.337 0.059 0.378- 28 1.09
578 0.583 0.161 0.603- 601 1.02
579 0.149 0.408 0.895- 7 1.42 58 1.43 8 1.44
580 0.759 0.126 0.130- 16 1.43 15 1.43 17 1.43
581 0.847 0.961 0.403- 37 1.42 88 1.43 38 1.45
582 0.423 0.782 0.673- 45 1.43 46 1.43 47 1.43
583 0.691 0.252 0.933- 67 1.42 118 1.45 68 1.45
584 0.306 0.980 0.176- 77 1.43 75 1.43 76 1.44
585 0.391 0.832 0.449- 97 1.42 148 1.44 98 1.46
586 0.958 0.634 0.706- 105 1.43 106 1.45 107 1.46
587 0.245 0.060 0.959- 127 1.43 178 1.43 128 1.45
588 0.850 0.830 0.212- 137 1.42 136 1.43 135 1.43
589 0.915 0.659 0.485- 157 1.43 208 1.44 158 1.44
590 0.510 0.455 0.763- 165 1.43 166 1.44 167 1.45
591 0.756 0.859 0.926- 187 1.43 188 1.44 238 1.45
592 0.364 0.646 0.229- 195 1.42 197 1.45 196 1.46
593 0.448 0.490 0.517- 218 1.43 217 1.43 268 1.43
594 0.030 0.248 0.725- 225 1.43 227 1.44 226 1.45
595 0.329 0.701 0.007- 247 1.43 248 1.45 298 1.46
596 0.902 0.494 0.271- 255 1.42 257 1.45 256 1.46
597 0.962 0.365 0.533- 277 1.43 328 1.43 278 1.44
598 0.585 0.094 0.781- 285 1.42 287 1.45 286 1.46
599 0.851 0.594 0.056- 307 1.43 308 1.43 358 1.44
600 0.421 0.407 0.307- 315 1.42 317 1.43 316 1.44
601 0.532 0.159 0.596- 578 1.02 338 1.39 337 1.42
602 0.118 0.959 0.808- 346 1.42 345 1.42 347 1.43
603 0.090 0.459 0.984- 8 1.22
604 0.187 0.320 0.823- 7 1.23
605 0.758 0.245 0.126- 16 1.23
606 0.789 0.015 0.096- 15 1.23
607 0.825 0.844 0.418- 38 1.22
608 0.828 0.079 0.409- 37 1.22
609 0.514 0.713 0.637- 46 1.23
610 0.354 0.880 0.681- 45 1.23
611 0.628 0.300 0.023- 68 1.22
612 0.721 0.167 0.854- 67 1.24
613 0.320 0.099 0.177- 76 1.22
614 0.332 0.865 0.156- 75 1.22
615 0.360 0.716 0.448- 98 1.21
616 0.377 0.949 0.465- 97 1.22
617 0.045 0.568 0.657- 106 1.22
618 0.902 0.733 0.742- 105 1.23
619 0.180 0.109 0.047- 128 1.22
620 0.275 0.976 0.878- 127 1.24
621 0.872 0.947 0.200- 136 1.22
622 0.872 0.712 0.212- 135 1.22
623 0.871 0.549 0.471- 158 1.21
624 0.920 0.772 0.524- 157 1.22
625 0.560 0.402 0.667- 166 1.22
626 0.482 0.543 0.838- 165 1.22
627 0.691 0.921 0.005- 188 1.23
628 0.785 0.764 0.859- 187 1.22
629 0.403 0.758 0.246- 196 1.21
630 0.370 0.531 0.195- 195 1.23
631 0.426 0.373 0.523- 218 1.22
632 0.428 0.608 0.525- 217 1.21
633 0.100 0.200 0.641- 226 1.22
634 0.991 0.331 0.802- 225 1.24
635 0.248 0.765 0.067- 248 1.22
636 0.384 0.603 0.966- 247 1.23
637 0.934 0.609 0.276- 256 1.21
638 0.910 0.378 0.244- 255 1.22
639 0.941 0.248 0.516- 278 1.22
640 0.943 0.476 0.572- 277 1.22
641 0.665 0.046 0.707- 286 1.21
642 0.543 0.181 0.852- 285 1.23
643 0.775 0.660 0.120- 308 1.22
644 0.900 0.495 0.008- 307 1.23
645 0.467 0.514 0.332- 316 1.22
646 0.404 0.305 0.247- 315 1.22
647 0.514 0.058 0.652- 338 1.22
648 0.519 0.272 0.568- 337 1.22
649 0.173 0.900 0.721- 346 1.23
650 0.093 0.051 0.882- 345 1.24
LATTYP: Found a simple cubic cell.
ALAT = 19.8449387700
Lattice vectors:
A1 = ( 19.8449387700, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 19.8449387700, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 19.8449387700)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 7815.3654
direct lattice vectors reciprocal lattice vectors
19.844938770 0.000000000 0.000000000 0.050390682 0.000000000 0.000000000
0.000000000 19.844938770 0.000000000 0.000000000 0.050390682 0.000000000
0.000000000 0.000000000 19.844938770 0.000000000 0.000000000 0.050390682
length of vectors
19.844938770 19.844938770 19.844938770 0.050390682 0.050390682 0.050390682
position of ions in fractional coordinates (direct lattice)
0.105603720 0.300327440 0.909768020
0.076921390 0.339073530 0.961032350
0.029378050 0.310113530 0.004777840
0.087013660 0.234453860 0.897839310
0.040394430 0.205345980 0.941179420
0.012226840 0.241101290 0.996157310
0.151946250 0.340938740 0.869581930
0.103507250 0.409339190 0.951612070
0.962678530 0.200190370 0.035979500
0.900688060 0.225947280 0.060148810
0.853065470 0.179972210 0.084328750
0.974590160 0.129917250 0.039429460
0.924964010 0.084365200 0.059528900
0.863728020 0.110547300 0.081231230
0.802194330 0.075387900 0.102816850
0.785749430 0.190764510 0.115049550
0.695904280 0.113500260 0.163735340
0.654473080 0.166107300 0.186031340
0.594382730 0.151493950 0.218806920
0.671841740 0.047861790 0.173630200
0.610472790 0.032979240 0.205655090
0.570291880 0.086095090 0.233744090
0.507045300 0.079455730 0.274852460
0.484519920 0.130454590 0.320690030
0.423619670 0.121547200 0.355609410
0.466820060 0.020742860 0.271708690
0.406976620 0.012579360 0.307808930
0.384084900 0.063866480 0.349298520
0.521716620 0.194717540 0.337375150
0.593255250 0.958902910 0.202720700
0.753747620 0.999894680 0.461964050
0.749687460 0.930035430 0.464350450
0.695148160 0.898290000 0.495539150
0.706706170 0.041297630 0.493297900
0.653856380 0.009829140 0.526543660
0.644820640 0.939085090 0.525736030
0.812956970 0.020936240 0.422639910
0.809783650 0.903065300 0.426861110
0.580632100 0.913278550 0.554652630
0.571799230 0.847595780 0.580749620
0.511124050 0.832092850 0.612574040
0.524888810 0.957503980 0.556013890
0.465087120 0.942306890 0.589746240
0.460186830 0.879963880 0.620215780
0.405111310 0.850858210 0.660885860
0.486177160 0.768086020 0.641378620
0.381473260 0.733556510 0.706747510
0.394646010 0.664959250 0.698887300
0.355106130 0.617670410 0.731492760
0.327602410 0.750865780 0.749182750
0.287201990 0.702415900 0.781861070
0.298940460 0.631552620 0.773202460
0.259425680 0.573655280 0.802346760
0.273271270 0.503709720 0.788752360
0.235451230 0.452437890 0.818851060
0.204405450 0.582849070 0.847203630
0.168116490 0.531141790 0.877904420
0.183475010 0.463750470 0.864885340
0.328998980 0.474834240 0.745677420
0.232648540 0.732117080 0.825768820
0.656778900 0.140657550 0.952037080
0.623889320 0.178286430 0.001196330
0.577435320 0.147009860 0.044127790
0.646850960 0.072461900 0.943536160
0.601224460 0.041125570 0.986328670
0.565570310 0.076276860 0.036794450
0.693993710 0.185428680 0.906830270
0.645650650 0.250312450 0.990415140
0.512803640 0.036480490 0.073231170
0.455018470 0.066156400 0.102250900
0.404163890 0.025094190 0.127320400
0.516244070 0.964856560 0.071397510
0.463642520 0.923748330 0.094171950
0.407834080 0.955017020 0.122368240
0.346249690 0.924719490 0.152036350
0.339890080 0.042458500 0.162120080
0.240190970 0.973740770 0.204223180
0.198410980 0.030298890 0.210837070
0.134564710 0.023783370 0.237886020
0.211478950 0.911374340 0.221318470
0.145228960 0.904444960 0.245420730
0.104610340 0.962806180 0.259961130
0.037467930 0.963698690 0.294929440
0.001043050 0.023995180 0.311835840
0.939721600 0.020500240 0.346650080
0.005424720 0.903664510 0.317477710
0.944329250 0.900466570 0.351796520
0.909550880 0.959945360 0.367298140
0.021341660 0.096181810 0.297428940
0.121848260 0.832423440 0.250098420
0.299475650 0.868875350 0.512264020
0.293150610 0.799067040 0.510489530
0.238771540 0.766991330 0.542466100
0.252425160 0.908441990 0.545090570
0.197996350 0.876767810 0.575816500
0.188265100 0.805841160 0.575989180
0.359268170 0.890914350 0.473772220
0.350182650 0.773573380 0.466779290
0.125017110 0.778181550 0.609002320
0.108309160 0.708611600 0.617014790
0.049327440 0.690189220 0.651432360
0.076861890 0.824787490 0.633937600
0.017747720 0.806350860 0.666742490
0.005211210 0.738392840 0.676743940
0.948239050 0.705147650 0.712134850
0.020223710 0.622616300 0.669563880
0.915150910 0.582645260 0.736201050
0.931003410 0.514046850 0.730439200
0.892323000 0.464579390 0.762004500
0.855951230 0.597235460 0.772842650
0.815815080 0.546772920 0.803124680
0.833286910 0.476893130 0.799971290
0.795180690 0.419004680 0.833300040
0.799198690 0.350567240 0.811108440
0.764299630 0.299333490 0.845232990
0.754484920 0.427174650 0.891767790
0.719806730 0.375707290 0.925442350
0.723853060 0.308988090 0.902193880
0.838939810 0.323092620 0.752381570
0.754088940 0.572427570 0.839086410
0.205349800 0.949757630 0.974127020
0.175630580 0.988206330 0.024714670
0.128933160 0.959726180 0.068746580
0.190174170 0.882279990 0.965357350
0.143470080 0.853327140 0.009153200
0.111721390 0.890828700 0.060629610
0.246287820 0.993588810 0.930899820
0.197790690 0.059355660 0.015190410
0.057743830 0.857645720 0.100721740
0.004909460 0.895416070 0.130154930
0.952045970 0.861875230 0.161613820
0.056059420 0.786554430 0.106936510
0.002581600 0.752891860 0.138269430
0.950818280 0.791880670 0.164706120
0.887956350 0.770024290 0.198290650
0.888218160 0.887725460 0.192446030
0.784361780 0.829805160 0.241499730
0.752785230 0.889317990 0.262093080
0.691812840 0.886684500 0.296215460
0.747531480 0.770177640 0.251364280
0.683292190 0.767883290 0.281051170
0.652596180 0.827832850 0.307868770
0.584889210 0.832088000 0.342644690
0.556928030 0.891727720 0.373122020
0.493519910 0.889929110 0.404950110
0.541452490 0.775363830 0.347242390
0.479676930 0.773451010 0.380845860
0.453862710 0.831471160 0.411830490
0.588680370 0.961107360 0.374908860
0.653250290 0.697829150 0.280078850
0.827915620 0.698751610 0.553415600
0.814373020 0.630746640 0.543361790
0.758568810 0.600024500 0.573806090
0.783934150 0.739309050 0.589893600
0.727532430 0.708973380 0.618828280
0.714543250 0.638835850 0.614986160
0.891933450 0.717228810 0.520013060
0.867947380 0.604191830 0.496308490
0.657517120 0.609596420 0.655583030
0.633287820 0.542231860 0.649713780
0.585700430 0.518613950 0.696039430
0.626390960 0.650874950 0.704851180
0.576793900 0.627794890 0.748926500
0.559114430 0.560379500 0.745799690
0.512339650 0.521956360 0.788963680
0.552727170 0.451320830 0.703907990
0.471716020 0.400198500 0.791148330
0.468867190 0.336836810 0.760194090
0.431930520 0.285060890 0.789504680
0.431203870 0.408612250 0.848645640
0.391398000 0.356837200 0.876718170
0.392957120 0.289696070 0.849193920
0.356600250 0.228740010 0.876351510
0.358168010 0.162349710 0.847284390
0.319276010 0.110574170 0.875502790
0.317741920 0.232943000 0.936281620
0.280607060 0.180483960 0.964704640
0.279793150 0.117077450 0.933510310
0.395278910 0.138434790 0.785089310
0.344794590 0.382624370 0.931611120
0.711601310 0.753769960 0.955028810
0.679469320 0.799549640 0.997275720
0.631979670 0.778552250 0.045228630
0.700420120 0.685304540 0.962151100
0.653988040 0.664204960 0.010061720
0.616252400 0.708621750 0.051534610
0.756089360 0.789460600 0.906876880
0.706969820 0.867565090 0.979164480
0.561741440 0.678615220 0.095642860
0.517492050 0.714764980 0.139433750
0.464258900 0.680681070 0.171474870
0.550893330 0.608040670 0.090602740
0.498047330 0.574455080 0.121833870
0.454288620 0.611931500 0.161185580
0.392586270 0.588735870 0.196171420
0.408938740 0.703149910 0.218909140
0.300830240 0.645757940 0.264455560
0.273095430 0.704746310 0.291558070
0.211509960 0.703035590 0.324682520
0.261463520 0.587265430 0.271996550
0.198234360 0.585560210 0.304514920
0.170070090 0.645566560 0.334400670
0.104190290 0.651500900 0.372153770
0.082722060 0.709375480 0.410219980
0.020008890 0.710390700 0.443145020
0.057093350 0.597678670 0.375097160
0.997175800 0.597322450 0.411757830
0.976221280 0.655032070 0.446553820
0.123153730 0.772108370 0.425402320
0.165020070 0.516823420 0.301335310
0.344706660 0.525837450 0.561246080
0.344652180 0.455726960 0.562497200
0.290876380 0.419723110 0.588916590
0.290009620 0.562186250 0.585480930
0.235286070 0.526079960 0.611304940
0.234287260 0.454709190 0.614180290
0.409759340 0.549624100 0.532757980
0.409282670 0.431798030 0.532613480
0.176649260 0.418928540 0.646578970
0.162560180 0.349296510 0.636494390
0.109383050 0.319357330 0.671597130
0.135831310 0.455483620 0.691835510
0.084368900 0.425061980 0.728471990
0.072395020 0.357046900 0.717656540
0.025717610 0.313138740 0.753718470
0.082364930 0.248771670 0.674321170
0.990538390 0.190574530 0.746226120
0.985285080 0.128897780 0.711987480
0.945983040 0.076944320 0.739166760
0.952348100 0.196191660 0.805229490
0.912974220 0.144704230 0.833066000
0.909068350 0.080148920 0.800536310
0.870626120 0.020402660 0.828611870
0.880157670 0.950839000 0.811829130
0.841808820 0.899018450 0.842204280
0.822580310 0.029822640 0.880339660
0.786299720 0.978715890 0.912007110
0.793579570 0.911396740 0.892563010
0.931366020 0.925624910 0.761864420
0.876330940 0.168705230 0.895778670
0.282811280 0.595104800 0.034537380
0.241778300 0.642086690 0.066383600
0.185240170 0.621971350 0.104309230
0.268964960 0.526721980 0.039498690
0.211861060 0.506889630 0.075279790
0.167530390 0.552297610 0.108456740
0.338501220 0.629703580 0.998194660
0.270495370 0.710584850 0.049644420
0.105675240 0.523779040 0.144001670
0.056723060 0.561264880 0.181451910
0.001440370 0.528250900 0.211640020
0.095312140 0.452879400 0.141675340
0.040940720 0.420257650 0.171895670
0.993720580 0.458815710 0.206128020
0.931543320 0.436125250 0.241390030
0.943512450 0.552672320 0.255261960
0.839171800 0.494397210 0.308684260
0.803889210 0.553789800 0.324159560
0.743044870 0.551320580 0.359420150
0.808879670 0.434049600 0.330793040
0.747173620 0.431355310 0.366129530
0.710993170 0.491840490 0.383035770
0.644674850 0.494110900 0.420392640
0.617389090 0.551593040 0.455067200
0.553918230 0.548547910 0.486509690
0.602037310 0.436557610 0.422766700
0.539937640 0.433582720 0.454675090
0.513429590 0.490777440 0.486508870
0.649722520 0.620301210 0.460209350
0.724113530 0.360292210 0.381623450
0.856455030 0.390125160 0.579292730
0.857453440 0.320747110 0.569140510
0.804982090 0.280019220 0.591900550
0.800117010 0.421931790 0.605699260
0.745091000 0.382013050 0.624017770
0.748272660 0.310371820 0.623511110
0.923137400 0.418637330 0.561380180
0.923355590 0.303365780 0.536661960
0.698309770 0.271296420 0.664648520
0.691778460 0.199413850 0.664203700
0.648747370 0.168120000 0.710863330
0.662002390 0.307316080 0.714378110
0.619121630 0.275728080 0.760219990
0.612123010 0.206529680 0.756721250
0.574871830 0.161730600 0.803158250
0.636160820 0.094925070 0.728779390
0.552222230 0.036036140 0.810555840
0.560874300 0.969600240 0.787351370
0.526884130 0.916032730 0.818435110
0.505897150 0.043522160 0.863041840
0.470355600 0.990535210 0.893931080
0.480634430 0.921931450 0.873160390
0.444602600 0.861388790 0.905028460
0.463618020 0.791680500 0.900781160
0.426742180 0.740600400 0.934674780
0.387028230 0.871228000 0.945629600
0.351024160 0.821181010 0.979369940
0.368782960 0.753092780 0.974132560
0.523746480 0.766555160 0.861726700
0.423947500 0.016015800 0.948557830
0.806589700 0.489393450 0.085508550
0.767920500 0.537596590 0.119052280
0.711510610 0.519177880 0.156883810
0.791692900 0.421149200 0.091197370
0.735170990 0.402509390 0.128553700
0.692085200 0.450405330 0.159642210
0.859104600 0.523308540 0.045267950
0.796291130 0.605090910 0.101231840
0.626344320 0.426204740 0.188016210
0.587519280 0.460988100 0.237133790
0.525407760 0.434147190 0.257298320
0.599718550 0.366028750 0.160469770
0.538764580 0.338801620 0.181592610
0.502616930 0.373186850 0.230683470
0.436995720 0.354836970 0.260475790
0.470558960 0.459205250 0.303908750
0.361337240 0.404514080 0.348132430
0.327037070 0.461318680 0.371683360
0.267088970 0.453249970 0.407825470
0.334623910 0.341940320 0.366441370
0.274775460 0.333391180 0.403022060
0.235670260 0.390804930 0.424136130
0.166851980 0.387129810 0.456742340
0.125530460 0.443772840 0.475453970
0.058705100 0.434677080 0.497218450
0.135660110 0.324345800 0.470946980
0.070699650 0.315575140 0.495823970
0.029165230 0.371358990 0.507865940
0.148268360 0.516198740 0.478366670
0.258514450 0.259860330 0.414894970
0.422947660 0.199444550 0.597550680
0.421462390 0.131565970 0.616806220
0.362295750 0.100336920 0.636301220
0.364910290 0.238050970 0.598240020
0.305465480 0.207737610 0.620997780
0.303356050 0.139461450 0.641253920
0.494519830 0.218446930 0.584032760
0.492436300 0.108149790 0.623730150
0.247686690 0.112921520 0.683242680
0.225246390 0.045253190 0.680427710
0.181976310 0.022261510 0.730662830
0.227005910 0.154644490 0.736815070
0.186186890 0.130149910 0.788334110
0.162386830 0.064776860 0.783068130
0.120670290 0.026707670 0.830996360
0.158490530 0.953374470 0.749192980
0.083107980 0.904706490 0.840238680
0.087304100 0.836601990 0.821778140
0.049396400 0.788425530 0.856257690
0.038406030 0.920193660 0.891950590
0.999344050 0.872471580 0.926004420
0.004638860 0.801959570 0.910669720
0.966871760 0.746902770 0.947132130
0.985034350 0.677128980 0.948062130
0.947833820 0.629257380 0.984877120
0.909051070 0.761001200 0.986617220
0.871714220 0.713704340 0.022608100
0.889885420 0.645377970 0.021635620
0.044516260 0.647462440 0.911483040
0.952315190 0.904964060 0.976438280
0.006283540 0.340641940 0.044461360
0.105255640 0.207472110 0.853365370
0.023962060 0.154193750 0.929992690
0.889480410 0.279483440 0.058109770
0.023481440 0.110232970 0.023442790
0.932577810 0.029917150 0.058680370
0.564085570 0.195075060 0.231641720
0.667542060 0.218282880 0.176274410
0.700819030 0.006005630 0.153473860
0.407342190 0.161310550 0.390069940
0.481846300 0.979137120 0.240122130
0.378924330 0.965273870 0.303581850
0.511803950 0.234684980 0.300068920
0.576554800 0.187253090 0.339657970
0.504701330 0.214407320 0.386352640
0.596205010 0.933687690 0.251359800
0.628997020 0.933227040 0.169288190
0.542848480 0.949354640 0.183191990
0.690211150 0.843376650 0.494607080
0.711842530 0.096067800 0.490835090
0.617542920 0.040687140 0.553792550
0.611923610 0.810126410 0.576756470
0.528364460 0.005432810 0.529383600
0.423018050 0.977712180 0.590990020
0.370619440 0.566562330 0.722411310
0.435940940 0.647667600 0.667262820
0.315304960 0.803674880 0.756746240
0.248083230 0.401277250 0.804820990
0.187990180 0.633103710 0.861168740
0.127961950 0.543823410 0.912737390
0.324100540 0.419689800 0.744200660
0.378671820 0.485915290 0.767679530
0.328329760 0.493290680 0.693585580
0.181923000 0.718064860 0.808179320
0.235769270 0.787343190 0.824610950
0.237627710 0.715980660 0.878720510
0.550334880 0.175662660 0.082333340
0.671655030 0.044483160 0.903132660
0.591857370 0.987665530 0.978234320
0.449300750 0.120840370 0.102807090
0.561193920 0.939910410 0.051891710
0.466191150 0.868846480 0.090328350
0.106525650 0.070252680 0.239169490
0.214652820 0.079558860 0.193369290
0.240277530 0.865515090 0.212262790
0.915149250 0.067782350 0.358380930
0.028552350 0.855061110 0.308358240
0.924273940 0.851568390 0.366747120
0.985924320 0.130652540 0.322423110
0.019859220 0.108302370 0.243233750
0.071911830 0.108077610 0.316455810
0.120943480 0.814107660 0.302095900
0.156380200 0.799339520 0.221919940
0.071167140 0.824728770 0.229672290
0.233912640 0.712319820 0.539833260
0.258511340 0.963265350 0.546337680
0.162364160 0.909489110 0.601433600
0.140908000 0.669799070 0.595801810
0.085421980 0.878584140 0.628893410
0.982389370 0.844166760 0.684733000
0.911942120 0.413858220 0.757022400
0.973999150 0.498379610 0.700458910
0.839902440 0.649419900 0.778946850
0.769606860 0.249418220 0.824158500
0.750434960 0.476274820 0.915364620
0.690844570 0.387934600 0.970292030
0.817147560 0.274380250 0.737241480
0.891365520 0.312840950 0.767091110
0.839839430 0.356537680 0.708565660
0.708602810 0.543189290 0.827219370
0.745333090 0.625480290 0.825748560
0.761328850 0.570173550 0.894081940
0.106306180 0.990255070 0.108518690
0.212716460 0.853413920 0.924298670
0.128405670 0.801181570 0.000434740
0.004360360 0.950053120 0.125002970
0.097988870 0.756556490 0.087842740
0.000048320 0.698010100 0.141943660
0.674189940 0.935669990 0.312123950
0.775030490 0.938184110 0.250542830
0.768861690 0.722869450 0.234144130
0.474988070 0.937379600 0.424858260
0.554474640 0.728595050 0.322554620
0.451431340 0.726468200 0.381792950
0.558864370 0.994870760 0.407043040
0.589496830 0.985210560 0.325281800
0.640362420 0.961111840 0.394083730
0.634751670 0.681409640 0.329415840
0.691964570 0.661555660 0.263988960
0.611108850 0.693235360 0.244163470
0.747882710 0.546971800 0.564560090
0.793709700 0.793204990 0.595549690
0.692717580 0.742060030 0.645386910
0.650512940 0.509149140 0.609337940
0.640802240 0.703501920 0.709782450
0.551646490 0.661400020 0.784312350
0.434651270 0.237677210 0.762765380
0.496488220 0.327034400 0.714042290
0.427385480 0.458533820 0.871019310
0.320648290 0.061935770 0.850714220
0.315944620 0.279714040 0.964426840
0.252086850 0.189412800 0.010604680
0.386710770 0.084012180 0.778090990
0.449988200 0.145219430 0.787243380
0.377309280 0.164034610 0.739623570
0.293309080 0.363491530 0.925351730
0.341943730 0.437880550 0.926870620
0.361874570 0.371170780 0.983357340
0.607372120 0.815631420 0.077599890
0.728477840 0.649246660 0.931697440
0.647874810 0.609937250 0.014583180
0.524238140 0.768873800 0.147168090
0.583422300 0.577090650 0.059371720
0.490174120 0.520371410 0.114527510
0.195057140 0.751394220 0.343644150
0.299377540 0.752600480 0.287201600
0.279571530 0.539958190 0.251154060
0.006234670 0.756540320 0.468847390
0.067558970 0.551036760 0.348342450
0.966711930 0.551811900 0.412226670
0.096077830 0.802754260 0.462727810
0.131834630 0.805465620 0.382322640
0.172666210 0.759950140 0.446607500
0.151035600 0.495493720 0.350265660
0.199592310 0.480477810 0.277695740
0.119186860 0.517938700 0.270638370
0.293017670 0.364950140 0.592774260
0.290189760 0.617104190 0.584219310
0.191812750 0.554456450 0.629632590
0.192636330 0.319639810 0.601403530
0.145639690 0.508542950 0.701325850
0.055348130 0.453205760 0.766039890
0.943901450 0.031794170 0.708222220
0.011122770 0.120904440 0.664379570
0.952609180 0.243665570 0.832008700
0.852221800 0.847313140 0.827233060
0.810990530 0.079574840 0.898895100
0.753721240 0.991716780 0.953769370
0.943746000 0.873133740 0.773959430
0.978236290 0.954835480 0.763004160
0.911353040 0.927259740 0.709859790
0.822680130 0.174828130 0.884762190
0.894851000 0.218777080 0.910972730
0.880701710 0.135018500 0.939413170
0.155188180 0.659376330 0.131083210
0.301543700 0.489704900 0.015221270
0.202193820 0.452910700 0.076155640
0.063595460 0.615269400 0.189244320
0.130901150 0.420625770 0.115365120
0.035292070 0.365569850 0.169002010
0.719248870 0.599814310 0.367952090
0.823792780 0.602735790 0.309411390
0.832813440 0.386163800 0.319351210
0.535538330 0.593959750 0.510904800
0.616686200 0.390635840 0.397128020
0.512056280 0.386495960 0.454728360
0.628991820 0.647858410 0.503713080
0.637638330 0.650753190 0.415516830
0.704534730 0.619238120 0.465613590
0.706625880 0.353438160 0.433702020
0.765429730 0.324511990 0.372294500
0.682707060 0.345055680 0.347781580
0.808808060 0.225224040 0.589279160
0.800814050 0.476142230 0.614230310
0.699761650 0.407181970 0.642446740
0.721545760 0.169047540 0.629144670
0.669570320 0.361567340 0.719325760
0.594136300 0.304708720 0.799769750
0.537287890 0.867298040 0.795754930
0.594181640 0.959383180 0.745191530
0.496382690 0.093440940 0.882753360
0.443938380 0.688677160 0.929399360
0.366087750 0.920863440 0.952137580
0.308831440 0.836067560 0.010938820
0.533132390 0.713429090 0.874528810
0.569604280 0.795299900 0.873252750
0.515600610 0.769670000 0.806816550
0.371916350 0.015965090 0.930481860
0.436558940 0.068467090 0.961126370
0.424917550 0.986707350 0.995102660
0.681441040 0.557460730 0.182547910
0.822466890 0.383073440 0.065760080
0.724791500 0.348830370 0.132871190
0.606757290 0.507678710 0.258811320
0.625166210 0.340999430 0.118822210
0.518902790 0.292466300 0.159246700
0.243696590 0.500396600 0.422180970
0.345042490 0.511896340 0.360977430
0.360010140 0.296454440 0.350146430
0.029893390 0.479768530 0.508961170
0.163156850 0.277882610 0.464411270
0.053436650 0.264657230 0.506574470
0.111961800 0.545975420 0.507778090
0.151498790 0.540320010 0.428943270
0.197574610 0.521468500 0.502275570
0.258164040 0.246604300 0.468884340
0.297350180 0.228495420 0.390763800
0.209834090 0.245543490 0.392555760
0.362941680 0.048254250 0.654844950
0.368156550 0.291419920 0.584552210
0.259923800 0.237716640 0.625868540
0.244123810 0.011368910 0.641301740
0.248542490 0.205214520 0.741501320
0.178533230 0.159870910 0.834276090
0.055039730 0.737159390 0.837642720
0.118625760 0.820324380 0.780061870
0.033248060 0.972395070 0.906812640
0.964686400 0.577351470 0.983249380
0.891010690 0.812490520 0.991073300
0.828934130 0.731004420 0.051754340
0.052813620 0.596314450 0.930714500
0.091095010 0.676782100 0.918318360
0.034615410 0.642866550 0.856961030
0.900776440 0.908095740 0.955671400
0.969059660 0.957311000 0.984919260
0.950100050 0.879400230 0.025389200
0.337398990 0.058624410 0.377598550
0.582797150 0.160532750 0.603101060
0.148924460 0.407734670 0.894766730
0.758500220 0.125989350 0.129976480
0.847373890 0.960938070 0.403449450
0.422700230 0.782233050 0.672730830
0.691140310 0.251800930 0.933381850
0.305859460 0.979751850 0.175686510
0.391226520 0.831930250 0.448728060
0.958077390 0.633925890 0.706125010
0.244583150 0.059614340 0.959394540
0.849594380 0.829778150 0.211642950
0.914859260 0.658637190 0.485142420
0.510255640 0.455024290 0.762514330
0.755746590 0.858812520 0.925821050
0.364484760 0.645662470 0.228968330
0.447797910 0.490419320 0.516650940
0.029761460 0.247516900 0.724667190
0.329317150 0.700778600 0.007138910
0.901707190 0.494324800 0.270828900
0.961757040 0.364659070 0.532914710
0.585105240 0.094215180 0.781451800
0.851403980 0.594016750 0.055830240
0.420807570 0.406700900 0.307083350
0.532092200 0.158880760 0.595716070
0.118350070 0.958734520 0.808267410
0.089852670 0.459392660 0.984411010
0.187242320 0.319813850 0.822891580
0.757755580 0.244929850 0.125557290
0.789374440 0.015372880 0.096115280
0.824763920 0.844367960 0.417805840
0.827705240 0.079215570 0.409289740
0.514340180 0.713293360 0.637380870
0.354438710 0.879595060 0.681332590
0.628482250 0.299890870 0.022644550
0.720893990 0.166833880 0.853735160
0.319745830 0.098717630 0.177258550
0.332494760 0.864844790 0.155540640
0.359636650 0.716405360 0.447606320
0.376557610 0.949485560 0.464970730
0.045148730 0.567686920 0.656807640
0.901931200 0.733183580 0.741841530
0.179551110 0.109085560 0.046625310
0.274848190 0.975810140 0.878496330
0.872187720 0.946774040 0.199724400
0.871923520 0.712486920 0.212209960
0.870920180 0.548696170 0.471038660
0.919898150 0.771922030 0.523789880
0.560287920 0.402361330 0.667393390
0.481890850 0.543105950 0.838143720
0.690545070 0.921333650 0.004675140
0.785379260 0.764473090 0.858633060
0.403050140 0.757708320 0.245615520
0.370379040 0.531027680 0.195363290
0.425783170 0.373442810 0.523095420
0.427578980 0.607706350 0.525385780
0.100317890 0.200194740 0.641163470
0.990655690 0.331264410 0.802059260
0.247529710 0.764819940 0.067162530
0.383858800 0.602690570 0.966052460
0.933797620 0.609087520 0.275766940
0.910409100 0.378214420 0.243539270
0.940934240 0.248170850 0.515832840
0.942810830 0.475842130 0.571859340
0.665391800 0.046136900 0.706655420
0.542681520 0.181335250 0.852424860
0.775268970 0.659944510 0.120192430
0.900255820 0.495460770 0.008371400
0.466614280 0.513517040 0.332338090
0.403503570 0.304944760 0.247401110
0.513881430 0.057893280 0.651877140
0.519474200 0.272460050 0.567799410
0.172763320 0.900375320 0.720689650
0.093274260 0.050541960 0.881596280
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
245 245
246 246
247 247
248 248
249 249
250 250
251 251
252 252
253 253
254 254
255 255
256 256
257 257
258 258
259 259
260 260
261 261
262 262
263 263
264 264
265 265
266 266
267 267
268 268
269 269
270 270
271 271
272 272
273 273
274 274
275 275
276 276
277 277
278 278
279 279
280 280
281 281
282 282
283 283
284 284
285 285
286 286
287 287
288 288
289 289
290 290
291 291
292 292
293 293
294 294
295 295
296 296
297 297
298 298
299 299
300 300
301 301
302 302
303 303
304 304
305 305
306 306
307 307
308 308
309 309
310 310
311 311
312 312
313 313
314 314
315 315
316 316
317 317
318 318
319 319
320 320
321 321
322 322
323 323
324 324
325 325
326 326
327 327
328 328
329 329
330 330
331 331
332 332
333 333
334 334
335 335
336 336
337 337
338 338
339 339
340 340
341 341
342 342
343 343
344 344
345 345
346 346
347 347
348 348
349 349
350 350
351 351
352 352
353 353
354 354
355 355
356 356
357 357
358 358
359 359
360 360
361 361
362 362
363 363
364 364
365 365
366 366
367 367
368 368
369 369
370 370
371 371
372 372
373 373
374 374
375 375
376 376
377 377
378 378
379 379
380 380
381 381
382 382
383 383
384 384
385 385
386 386
387 387
388 388
389 389
390 390
391 391
392 392
393 393
394 394
395 395
396 396
397 397
398 398
399 399
400 400
401 401
402 402
403 403
404 404
405 405
406 406
407 407
408 408
409 409
410 410
411 411
412 412
413 413
414 414
415 415
416 416
417 417
418 418
419 419
420 420
421 421
422 422
423 423
424 424
425 425
426 426
427 427
428 428
429 429
430 430
431 431
432 432
433 433
434 434
435 435
436 436
437 437
438 438
439 439
440 440
441 441
442 442
443 443
444 444
445 445
446 446
447 447
448 448
449 449
450 450
451 451
452 452
453 453
454 454
455 455
456 456
457 457
458 458
459 459
460 460
461 461
462 462
463 463
464 464
465 465
466 466
467 467
468 468
469 469
470 470
471 471
472 472
473 473
474 474
475 475
476 476
477 477
478 478
479 479
480 480
481 481
482 482
483 483
484 484
485 485
486 486
487 487
488 488
489 489
490 490
491 491
492 492
493 493
494 494
495 495
496 496
497 497
498 498
499 499
500 500
501 501
502 502
503 503
504 504
505 505
506 506
507 507
508 508
509 509
510 510
511 511
512 512
513 513
514 514
515 515
516 516
517 517
518 518
519 519
520 520
521 521
522 522
523 523
524 524
525 525
526 526
527 527
528 528
529 529
530 530
531 531
532 532
533 533
534 534
535 535
536 536
537 537
538 538
539 539
540 540
541 541
542 542
543 543
544 544
545 545
546 546
547 547
548 548
549 549
550 550
551 551
552 552
553 553
554 554
555 555
556 556
557 557
558 558
559 559
560 560
561 561
562 562
563 563
564 564
565 565
566 566
567 567
568 568
569 569
570 570
571 571
572 572
573 573
574 574
575 575
576 576
577 577
578 578
579 579
580 580
581 581
582 582
583 583
584 584
585 585
586 586
587 587
588 588
589 589
590 590
591 591
592 592
593 593
594 594
595 595
596 596
597 597
598 598
599 599
600 600
601 601
602 602
603 603
604 604
605 605
606 606
607 607
608 608
609 609
610 610
611 611
612 612
613 613
614 614
615 615
616 616
617 617
618 618
619 619
620 620
621 621
622 622
623 623
624 624
625 625
626 626
627 627
628 628
629 629
630 630
631 631
632 632
633 633
634 634
635 635
636 636
637 637
638 638
639 639
640 640
641 641
642 642
643 643
644 644
645 645
646 646
647 647
648 648
649 649
650 650
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.025195341 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.025195341 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.025195341 0.000000000 0.000000000 0.500000000
Length of vectors
0.025195341 0.025195341 0.025195341
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
TETIRR: Found 24 inequivalent tetrahedra from 48
Subroutine IBZKPT returns following result:
===========================================
Found 8 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
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.025195 0.000000 0.000000 1.000000
0.000000 0.025195 0.000000 1.000000
0.000000 0.000000 0.025195 1.000000
0.025195 0.025195 0.000000 1.000000
0.000000 0.025195 0.025195 1.000000
0.025195 0.000000 0.025195 1.000000
0.025195 0.025195 0.025195 1.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 8 k-points in 1st BZ
the following 8 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.12500000 1 t-inv F
0.500000 0.000000 0.000000 0.12500000 2 t-inv F
0.000000 0.500000 0.000000 0.12500000 3 t-inv F
0.000000 0.000000 0.500000 0.12500000 4 t-inv F
0.500000 0.500000 0.000000 0.12500000 5 t-inv F
0.000000 0.500000 0.500000 0.12500000 6 t-inv F
0.500000 0.000000 0.500000 0.12500000 7 t-inv F
0.500000 0.500000 0.500000 0.12500000 8 t-inv F
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 1359
number of dos NEDOS = 301 number of ions NIONS = 650
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 941192
max r-space proj IRMAX = 2309 max aug-charges IRDMAX= 1762
dimension x,y,z NGX = 98 NGY = 98 NGZ = 98
dimension x,y,z NGXF= 196 NGYF= 196 NGZF= 196
support grid NGXF= 196 NGYF= 196 NGZF= 196
ions per type = 360 218 24 48
NGX,Y,Z is equivalent to a cutoff of 8.21, 8.21, 8.21 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.42, 16.42, 16.42 a.u.
SYSTEM = Opt_Response_BPDAmTB12
POSCAR = Opt_Response_BPDAmTB12
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. 32.36 32.36 32.36*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 6; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = 0.1E-03 stopping-criterion for IOM
NSW = 1 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = 8 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 = 11 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= -0.900E-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 = 12.01 1.00 14.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 5.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.32 0.75 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 2066.0000 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 = -5; 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.18E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 12.02 81.14
Fermi-wavevector in a.u.,A,eV,Ry = 1.050675 1.985488 15.019723 1.103919
Thomas-Fermi vector in A = 2.185688
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= T 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
--------------------------------------------------------------------------------------------------------
linear response using symmetry
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 326
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)
Fermi weights with tetrahedron method with Bloechl corrections
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7815.37
direct lattice vectors reciprocal lattice vectors
19.844938770 0.000000000 0.000000000 0.050390682 0.000000000 0.000000000
0.000000000 19.844938770 0.000000000 0.000000000 0.050390682 0.000000000
0.000000000 0.000000000 19.844938770 0.000000000 0.000000000 0.050390682
length of vectors
19.844938770 19.844938770 19.844938770 0.050390682 0.050390682 0.050390682
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.02519534 0.00000000 0.00000000 0.125
0.00000000 0.02519534 0.00000000 0.125
0.00000000 0.00000000 0.02519534 0.125
0.02519534 0.02519534 0.00000000 0.125
0.00000000 0.02519534 0.02519534 0.125
0.02519534 0.00000000 0.02519534 0.125
0.02519534 0.02519534 0.02519534 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.10560372 0.30032744 0.90976802
0.07692139 0.33907353 0.96103235
0.02937805 0.31011353 0.00477784
0.08701366 0.23445386 0.89783931
0.04039443 0.20534598 0.94117942
0.01222684 0.24110129 0.99615731
0.15194625 0.34093874 0.86958193
0.10350725 0.40933919 0.95161207
0.96267853 0.20019037 0.03597950
0.90068806 0.22594728 0.06014881
0.85306547 0.17997221 0.08432875
0.97459016 0.12991725 0.03942946
0.92496401 0.08436520 0.05952890
0.86372802 0.11054730 0.08123123
0.80219433 0.07538790 0.10281685
0.78574943 0.19076451 0.11504955
0.69590428 0.11350026 0.16373534
0.65447308 0.16610730 0.18603134
0.59438273 0.15149395 0.21880692
0.67184174 0.04786179 0.17363020
0.61047279 0.03297924 0.20565509
0.57029188 0.08609509 0.23374409
0.50704530 0.07945573 0.27485246
0.48451992 0.13045459 0.32069003
0.42361967 0.12154720 0.35560941
0.46682006 0.02074286 0.27170869
0.40697662 0.01257936 0.30780893
0.38408490 0.06386648 0.34929852
0.52171662 0.19471754 0.33737515
0.59325525 0.95890291 0.20272070
0.75374762 0.99989468 0.46196405
0.74968746 0.93003543 0.46435045
0.69514816 0.89829000 0.49553915
0.70670617 0.04129763 0.49329790
0.65385638 0.00982914 0.52654366
0.64482064 0.93908509 0.52573603
0.81295697 0.02093624 0.42263991
0.80978365 0.90306530 0.42686111
0.58063210 0.91327855 0.55465263
0.57179923 0.84759578 0.58074962
0.51112405 0.83209285 0.61257404
0.52488881 0.95750398 0.55601389
0.46508712 0.94230689 0.58974624
0.46018683 0.87996388 0.62021578
0.40511131 0.85085821 0.66088586
0.48617716 0.76808602 0.64137862
0.38147326 0.73355651 0.70674751
0.39464601 0.66495925 0.69888730
0.35510613 0.61767041 0.73149276
0.32760241 0.75086578 0.74918275
0.28720199 0.70241590 0.78186107
0.29894046 0.63155262 0.77320246
0.25942568 0.57365528 0.80234676
0.27327127 0.50370972 0.78875236
0.23545123 0.45243789 0.81885106
0.20440545 0.58284907 0.84720363
0.16811649 0.53114179 0.87790442
0.18347501 0.46375047 0.86488534
0.32899898 0.47483424 0.74567742
0.23264854 0.73211708 0.82576882
0.65677890 0.14065755 0.95203708
0.62388932 0.17828643 0.00119633
0.57743532 0.14700986 0.04412779
0.64685096 0.07246190 0.94353616
0.60122446 0.04112557 0.98632867
0.56557031 0.07627686 0.03679445
0.69399371 0.18542868 0.90683027
0.64565065 0.25031245 0.99041514
0.51280364 0.03648049 0.07323117
0.45501847 0.06615640 0.10225090
0.40416389 0.02509419 0.12732040
0.51624407 0.96485656 0.07139751
0.46364252 0.92374833 0.09417195
0.40783408 0.95501702 0.12236824
0.34624969 0.92471949 0.15203635
0.33989008 0.04245850 0.16212008
0.24019097 0.97374077 0.20422318
0.19841098 0.03029889 0.21083707
0.13456471 0.02378337 0.23788602
0.21147895 0.91137434 0.22131847
0.14522896 0.90444496 0.24542073
0.10461034 0.96280618 0.25996113
0.03746793 0.96369869 0.29492944
0.00104305 0.02399518 0.31183584
0.93972160 0.02050024 0.34665008
0.00542472 0.90366451 0.31747771
0.94432925 0.90046657 0.35179652
0.90955088 0.95994536 0.36729814
0.02134166 0.09618181 0.29742894
0.12184826 0.83242344 0.25009842
0.29947565 0.86887535 0.51226402
0.29315061 0.79906704 0.51048953
0.23877154 0.76699133 0.54246610
0.25242516 0.90844199 0.54509057
0.19799635 0.87676781 0.57581650
0.18826510 0.80584116 0.57598918
0.35926817 0.89091435 0.47377222
0.35018265 0.77357338 0.46677929
0.12501711 0.77818155 0.60900232
0.10830916 0.70861160 0.61701479
0.04932744 0.69018922 0.65143236
0.07686189 0.82478749 0.63393760
0.01774772 0.80635086 0.66674249
0.00521121 0.73839284 0.67674394
0.94823905 0.70514765 0.71213485
0.02022371 0.62261630 0.66956388
0.91515091 0.58264526 0.73620105
0.93100341 0.51404685 0.73043920
0.89232300 0.46457939 0.76200450
0.85595123 0.59723546 0.77284265
0.81581508 0.54677292 0.80312468
0.83328691 0.47689313 0.79997129
0.79518069 0.41900468 0.83330004
0.79919869 0.35056724 0.81110844
0.76429963 0.29933349 0.84523299
0.75448492 0.42717465 0.89176779
0.71980673 0.37570729 0.92544235
0.72385306 0.30898809 0.90219388
0.83893981 0.32309262 0.75238157
0.75408894 0.57242757 0.83908641
0.20534980 0.94975763 0.97412702
0.17563058 0.98820633 0.02471467
0.12893316 0.95972618 0.06874658
0.19017417 0.88227999 0.96535735
0.14347008 0.85332714 0.00915320
0.11172139 0.89082870 0.06062961
0.24628782 0.99358881 0.93089982
0.19779069 0.05935566 0.01519041
0.05774383 0.85764572 0.10072174
0.00490946 0.89541607 0.13015493
0.95204597 0.86187523 0.16161382
0.05605942 0.78655443 0.10693651
0.00258160 0.75289186 0.13826943
0.95081828 0.79188067 0.16470612
0.88795635 0.77002429 0.19829065
0.88821816 0.88772546 0.19244603
0.78436178 0.82980516 0.24149973
0.75278523 0.88931799 0.26209308
0.69181284 0.88668450 0.29621546
0.74753148 0.77017764 0.25136428
0.68329219 0.76788329 0.28105117
0.65259618 0.82783285 0.30786877
0.58488921 0.83208800 0.34264469
0.55692803 0.89172772 0.37312202
0.49351991 0.88992911 0.40495011
0.54145249 0.77536383 0.34724239
0.47967693 0.77345101 0.38084586
0.45386271 0.83147116 0.41183049
0.58868037 0.96110736 0.37490886
0.65325029 0.69782915 0.28007885
0.82791562 0.69875161 0.55341560
0.81437302 0.63074664 0.54336179
0.75856881 0.60002450 0.57380609
0.78393415 0.73930905 0.58989360
0.72753243 0.70897338 0.61882828
0.71454325 0.63883585 0.61498616
0.89193345 0.71722881 0.52001306
0.86794738 0.60419183 0.49630849
0.65751712 0.60959642 0.65558303
0.63328782 0.54223186 0.64971378
0.58570043 0.51861395 0.69603943
0.62639096 0.65087495 0.70485118
0.57679390 0.62779489 0.74892650
0.55911443 0.56037950 0.74579969
0.51233965 0.52195636 0.78896368
0.55272717 0.45132083 0.70390799
0.47171602 0.40019850 0.79114833
0.46886719 0.33683681 0.76019409
0.43193052 0.28506089 0.78950468
0.43120387 0.40861225 0.84864564
0.39139800 0.35683720 0.87671817
0.39295712 0.28969607 0.84919392
0.35660025 0.22874001 0.87635151
0.35816801 0.16234971 0.84728439
0.31927601 0.11057417 0.87550279
0.31774192 0.23294300 0.93628162
0.28060706 0.18048396 0.96470464
0.27979315 0.11707745 0.93351031
0.39527891 0.13843479 0.78508931
0.34479459 0.38262437 0.93161112
0.71160131 0.75376996 0.95502881
0.67946932 0.79954964 0.99727572
0.63197967 0.77855225 0.04522863
0.70042012 0.68530454 0.96215110
0.65398804 0.66420496 0.01006172
0.61625240 0.70862175 0.05153461
0.75608936 0.78946060 0.90687688
0.70696982 0.86756509 0.97916448
0.56174144 0.67861522 0.09564286
0.51749205 0.71476498 0.13943375
0.46425890 0.68068107 0.17147487
0.55089333 0.60804067 0.09060274
0.49804733 0.57445508 0.12183387
0.45428862 0.61193150 0.16118558
0.39258627 0.58873587 0.19617142
0.40893874 0.70314991 0.21890914
0.30083024 0.64575794 0.26445556
0.27309543 0.70474631 0.29155807
0.21150996 0.70303559 0.32468252
0.26146352 0.58726543 0.27199655
0.19823436 0.58556021 0.30451492
0.17007009 0.64556656 0.33440067
0.10419029 0.65150090 0.37215377
0.08272206 0.70937548 0.41021998
0.02000889 0.71039070 0.44314502
0.05709335 0.59767867 0.37509716
0.99717580 0.59732245 0.41175783
0.97622128 0.65503207 0.44655382
0.12315373 0.77210837 0.42540232
0.16502007 0.51682342 0.30133531
0.34470666 0.52583745 0.56124608
0.34465218 0.45572696 0.56249720
0.29087638 0.41972311 0.58891659
0.29000962 0.56218625 0.58548093
0.23528607 0.52607996 0.61130494
0.23428726 0.45470919 0.61418029
0.40975934 0.54962410 0.53275798
0.40928267 0.43179803 0.53261348
0.17664926 0.41892854 0.64657897
0.16256018 0.34929651 0.63649439
0.10938305 0.31935733 0.67159713
0.13583131 0.45548362 0.69183551
0.08436890 0.42506198 0.72847199
0.07239502 0.35704690 0.71765654
0.02571761 0.31313874 0.75371847
0.08236493 0.24877167 0.67432117
0.99053839 0.19057453 0.74622612
0.98528508 0.12889778 0.71198748
0.94598304 0.07694432 0.73916676
0.95234810 0.19619166 0.80522949
0.91297422 0.14470423 0.83306600
0.90906835 0.08014892 0.80053631
0.87062612 0.02040266 0.82861187
0.88015767 0.95083900 0.81182913
0.84180882 0.89901845 0.84220428
0.82258031 0.02982264 0.88033966
0.78629972 0.97871589 0.91200711
0.79357957 0.91139674 0.89256301
0.93136602 0.92562491 0.76186442
0.87633094 0.16870523 0.89577867
0.28281128 0.59510480 0.03453738
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position of ions in cartesian coordinates (Angst):
2.09569936 5.95997966 18.05429065
1.52650027 6.72889344 19.07162814
0.58300560 6.15418401 0.09481594
1.72678075 4.65272250 17.81756613
0.80162499 4.07507840 18.67764796
0.24264089 4.78464034 19.76868082
3.01536403 6.76590842 17.25680016
2.05409504 8.12331116 18.88468326
19.10429648 3.97276563 0.71401097
17.87409940 4.48390994 1.19364945
16.92903202 3.57153749 1.67349888
19.34068205 2.57819987 0.78247522
18.35585414 1.67422223 1.18134738
17.14062967 2.19380440 1.61202879
15.91949736 1.49606826 2.04039409
15.59314933 3.78571002 2.28315128
13.81017783 2.25240571 3.24931780
12.98797820 3.29638920 3.69178055
11.79548888 3.00638816 4.34220993
13.33265819 0.94981429 3.44568069
12.11479514 0.65447100 4.08121267
11.31740744 1.70855179 4.63863715
10.06228293 1.57679410 5.45443024
9.61526815 2.58886335 6.36407401
8.40670641 2.41209674 7.05704697
9.26401551 0.41164079 5.39204232
8.07642610 0.24963663 6.10844937
7.62214132 1.26742639 6.93180774
10.35343438 3.86415766 6.69518919
11.77311411 19.02936954 4.02297988
14.95807537 19.84284870 9.16764829
14.87750174 18.45649616 9.21500625
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1.34070362 10.93529076 6.91283459
19.18433906 10.95067337 8.18061303
1.90665865 15.93060914 9.18280506
2.61625016 15.98441591 7.58716938
3.42655037 15.08116400 8.86289849
2.99729223 9.83304253 6.95100058
3.96089717 9.53505272 5.51085496
2.36525594 10.27846179 5.37080188
5.81491772 7.24241318 11.76356889
5.75879802 12.24639487 11.59379644
3.80651228 11.00315430 12.49502020
3.82285617 6.34323246 11.93481623
2.89021073 10.09200370 13.91776855
1.09838025 8.99384056 15.20201471
18.73166648 0.63095336 14.05462659
0.22073069 2.39934121 13.18457189
18.90447085 4.83552832 16.51116171
16.91228944 16.81487738 16.41638942
16.09405741 1.57915783 17.83851822
14.95755186 19.68055878 18.92749475
18.72858158 17.32728561 15.35917750
19.41303928 18.94865164 15.14177084
18.08574528 18.40141276 14.08712407
16.32603681 3.46945354 17.55805149
17.75826330 4.34161776 18.07819805
17.47747151 2.67943387 18.64259684
3.07969993 13.08528290 2.60133828
5.98411626 9.71816376 0.30206517
4.01252398 8.98798511 1.51130401
1.26204801 12.20998357 3.75554194
2.59772531 8.34729265 2.28941374
0.70036897 7.25471129 3.35383454
14.27344979 11.90327826 7.30198670
16.34811728 11.96125485 6.14025009
16.52713172 7.66339697 6.33750521
10.62772537 11.78709487 10.13887447
12.23809988 7.75214433 7.88098124
10.16172552 7.66998866 9.02405646
12.48230415 12.85671048 9.99615523
12.65389362 12.91415721 8.24590605
13.98144858 12.28874258 9.24007318
14.02294732 7.01395864 8.60679003
15.18990612 6.43992057 7.38816156
13.54827980 6.84760884 6.90170416
16.05074643 4.46955728 11.69420885
15.89210579 9.44901340 12.18936289
13.88672710 8.08050126 12.74931622
14.31903143 3.35473808 12.48533745
13.28758200 7.17528172 14.27497566
11.79059849 6.04692589 15.87138172
10.66244528 17.21147650 15.79170786
11.79149826 19.03890046 14.78828028
9.85068409 1.85432973 17.51818638
8.80992997 13.66675607 18.44387339
7.26498898 18.27447858 18.89511198
6.12874102 16.59170954 0.21708021
10.57997964 14.15795661 17.35497069
11.30376206 15.78267782 17.32964735
10.23206254 15.27405402 16.01122503
7.38065719 0.31682623 18.46535554
8.66348543 1.35872521 19.07349396
8.43246276 19.58114694 19.74775136
13.52315571 11.06277405 3.62265210
16.32180507 7.60206896 1.30500476
14.38344294 6.92251733 2.63682063
12.04106127 10.07485291 5.13609480
12.40638516 6.76711281 2.35801948
10.29759410 5.80397582 3.16024101
4.83614391 9.93033989 8.37815550
6.84734709 10.15855152 7.16357500
7.14437918 5.88312021 6.94863446
0.59323249 9.52097710 10.10030325
3.23783770 5.51456338 9.21621322
1.06044705 5.25210652 10.05293934
2.22187507 10.83484878 10.07682510
3.00648421 10.72261751 8.51235293
3.92085604 10.34851045 9.96762793
5.12324957 4.89384723 9.30498102
5.90089612 4.53447762 7.75468368
4.16414467 4.87279552 7.79024502
7.20255542 0.95760264 12.99535794
7.30604419 5.78321047 11.60040282
5.15817190 4.71747217 12.42032285
4.84462206 0.22561532 12.72659376
4.93231050 4.07246958 14.71504829
3.54298102 3.17262842 16.55615792
1.09226007 14.62888296 16.62296849
2.35412094 16.27928709 15.48028005
0.65980571 19.29712062 17.99564132
19.14414254 11.45750457 19.51252374
17.68205259 16.12382462 19.66778896
16.45014705 14.50673796 1.02706171
1.04808306 11.83382375 18.46997226
1.80777490 13.43069934 18.22397163
0.68694069 12.75764732 17.00633917
17.87585330 18.02110436 18.96524042
19.23092962 18.99777818 19.54566241
18.85467732 17.45164372 0.50384712
6.69566230 1.16339783 7.49342010
11.56557376 3.18576259 11.96850361
2.95539679 8.09146956 17.75659097
15.05239042 2.50025094 2.57937529
16.81608296 19.06975716 8.00642963
8.38846018 15.52336698 13.35030213
13.71563713 4.99697404 18.52290566
6.06976226 19.44311547 3.48648803
7.76386633 16.50960487 8.90498088
19.01298714 12.58022047 14.01300759
4.85373764 1.18304293 19.03912590
16.86014845 16.46689658 4.20004138
18.15532600 13.07061471 9.62762162
10.12599193 9.02992917 15.13205019
14.99774480 17.04308187 18.37286205
7.23317774 12.81313218 4.54386249
8.88652211 9.73234138 10.25290627
0.59061435 4.91195773 14.38097601
6.53527868 13.90690841 0.14167123
17.89432397 9.80984539 5.37458294
19.08600957 7.23663692 10.57565979
11.61137766 1.86969448 15.50786312
16.89605985 11.78822603 1.10794769
8.35090046 8.07095446 6.09405028
10.55933713 3.15297895 11.82194893
2.34864989 19.02602785 16.04001726
1.78312073 9.11661921 19.53557622
3.71581238 6.34668627 16.33023302
15.03761309 4.86061788 2.49167673
15.66508743 0.30507386 1.90740185
16.36738949 16.75643047 8.29133131
16.42575981 1.57202814 8.12232983
10.20704938 14.15526305 12.64878434
7.03381450 17.45551011 13.52100353
12.47219177 5.95131595 0.44937971
14.30609709 3.31080813 16.94232198
6.34533642 1.95904532 3.51768507
6.59833815 17.16279190 3.08669448
7.13696730 14.21702050 8.88272001
7.47276271 18.84248280 9.22731567
0.89597378 11.26571217 13.03430740
17.89876944 14.54998325 14.72179974
3.56318078 2.16479626 0.92527642
5.45434550 19.36489248 17.43370588
17.30851190 18.78867285 3.96351849
17.30326887 14.13925930 4.21129366
17.28335765 10.88884190 9.34773337
18.25532246 15.31874542 10.39457810
11.11887947 7.98483596 13.24438096
9.56309441 10.77790432 16.63291080
13.70382463 18.28380987 0.09277787
15.58580333 15.17092166 17.03952050
7.99850535 15.03667522 4.87422496
7.35014937 10.53821179 3.87697253
8.44964094 7.41094970 10.38079658
8.48527868 12.05989531 10.42624863
1.99080238 3.97285236 12.72384980
19.65950151 6.57392193 15.91681690
4.91221194 15.17780488 1.33283630
7.61765438 11.96035746 19.17125192
18.53115659 12.08730454 5.47257804
18.06701285 7.50564201 4.83302190
18.67278238 4.92493532 10.23667113
18.71002319 9.44305793 11.34851359
13.20465953 0.91558396 14.02353354
10.76948154 3.59858693 16.91631915
15.38516524 13.09655839 2.38521141
17.86552163 9.83238864 0.16612992
9.25993182 10.19071422 6.59522905
8.00750364 6.05161009 4.90965988
10.19794551 1.14888860 12.93646193
10.30893369 5.40695301 11.26794453
3.42847751 17.86789310 14.30204198
1.85102198 1.00300210 17.49522420
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 142009
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 142128
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 142128
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 142128
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 141868
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 141868
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 141868
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 142040
maximum and minimum number of plane-waves per node : 142128 141868
maximum number of plane-waves: 142128
maximum index in each direction:
IXMAX= 32 IYMAX= 32 IZMAX= 32
IXMIN= -32 IYMIN= -32 IZMIN= -32
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 140 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 8918437. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 70318. kBytes
fftplans : 89459. kBytes
grid : 221803. kBytes
one-center: 1996. kBytes
wavefun : 8504861. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 65 NGZ = 65
(NGX =196 NGY =196 NGZ =196)
gives a total of 274625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 2066.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2227
Maximum index for augmentation-charges 610 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.089
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
BZINTS: Fermi energy: 10.038078; 2066.000000 electrons
Band energy:-0.766686E+04; BLOECHL correction: -0.001263
eigenvalue-minimisations : 21762
total energy-change (2. order) : 0.1109305E+05 (-0.8446928E+05)
number of electron 2066.0000000 magnetization
augmentation part 2066.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2525.37334676
Ewald energy TEWEN = -5100.69678812
-Hartree energ DENC = -68164.96672924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7039.86842972
PAW double counting = 61085.91512729 -61407.75638553
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -7666.86202700
atomic energy EATOM = 82782.17598238
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 11093.05095626 eV
energy without entropy = 11093.05095626 energy(sigma->0) = 11093.05095626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
BZINTS: Fermi energy: 0.242866; 2066.000000 electrons
Band energy:-0.222242E+05; BLOECHL correction: -0.000000
eigenvalue-minimisations : 27522
total energy-change (2. order) :-0.1455733E+05 (-0.1402582E+05)
number of electron 2066.0000000 magnetization
augmentation part 2066.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2525.37334676
Ewald energy TEWEN = -5100.69678812
-Hartree energ DENC = -68164.96672924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7039.86842972
PAW double counting = 61085.91512729 -61407.75638553
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22224.19288871
atomic energy EATOM = 82782.17598238
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3464.27990544 eV
energy without entropy = -3464.27990544 energy(sigma->0) = -3464.27990544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
BZINTS: Fermi energy: -0.938301; 2066.000000 electrons
Band energy:-0.236453E+05; BLOECHL correction: -0.000000
eigenvalue-minimisations : 25425
total energy-change (2. order) :-0.1421106E+04 (-0.1405864E+04)
number of electron 2066.0000000 magnetization
augmentation part 2066.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2525.37334676
Ewald energy TEWEN = -5100.69678812
-Hartree energ DENC = -68164.96672924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7039.86842972
PAW double counting = 61085.91512729 -61407.75638553
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23645.29929825
atomic energy EATOM = 82782.17598238
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4885.38631499 eV
energy without entropy = -4885.38631499 energy(sigma->0) = -4885.38631499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
BZINTS: Fermi energy: -1.001511; 2066.000000 electrons
Band energy:-0.236845E+05; BLOECHL correction: -0.000000
eigenvalue-minimisations : 27405
total energy-change (2. order) :-0.3916157E+02 (-0.3899967E+02)
number of electron 2066.0000000 magnetization
augmentation part 2066.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2525.37334676
Ewald energy TEWEN = -5100.69678812
-Hartree energ DENC = -68164.96672924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7039.86842972
PAW double counting = 61085.91512729 -61407.75638553
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23684.46086835
atomic energy EATOM = 82782.17598238
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4924.54788508 eV
energy without entropy = -4924.54788508 energy(sigma->0) = -4924.54788508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
BZINTS: Fermi energy: -1.003023; 2066.000000 electrons
Band energy:-0.236857E+05; BLOECHL correction: -0.000000
eigenvalue-minimisations : 27783
total energy-change (2. order) :-0.1266301E+01 (-0.1264664E+01)
number of electron 2065.9999700 magnetization
augmentation part 83.2336859 magnetization
Broyden mixing:
rms(total) = 0.10942E+02 rms(broyden)= 0.10935E+02
rms(prec ) = 0.11825E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2525.37334676
Ewald energy TEWEN = -5100.69678812
-Hartree energ DENC = -68164.96672924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7039.86842972
PAW double counting = 61085.91512729 -61407.75638553
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23685.72716893
atomic energy EATOM = 82782.17598238
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4925.81418567 eV
energy without entropy = -4925.81418567 energy(sigma->0) = -4925.81418567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
BZINTS: Fermi energy: -0.004804; 2066.000000 electrons
Band energy:-0.206083E+05; BLOECHL correction: -0.000000
eigenvalue-minimisations : 24417
total energy-change (2. order) : 0.2968065E+03 (-0.5320674E+02)
number of electron 2065.9999746 magnetization
augmentation part 75.0261971 magnetization
Broyden mixing:
rms(total) = 0.59840E+01 rms(broyden)= 0.59820E+01
rms(prec ) = 0.63244E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4303
1.4303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2525.37334676
Ewald energy TEWEN = -5100.69678812
-Hartree energ DENC = -71077.54610403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7212.89175833
PAW double counting = 101189.44443264 -101552.31534010
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -20608.33499515
atomic energy EATOM = 82782.17598238
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4629.00770729 eV
energy without entropy = -4629.00770729 energy(sigma->0) = -4629.00770729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
BZINTS: Fermi energy: 0.466419; 2066.000000 electrons
Band energy:-0.188434E+05; BLOECHL correction: -0.000000
eigenvalue-minimisations : 26028
total energy-change (2. order) : 0.6209655E+02 (-0.1717594E+02)
number of electron 2065.9999743 magnetization
augmentation part 75.0957806 magnetization
Broyden mixing:
rms(total) = 0.27521E+01 rms(broyden)= 0.27514E+01
rms(prec ) = 0.28520E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5357
0.9863 2.0852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2525.37334676
Ewald energy TEWEN = -5100.69678812
-Hartree energ DENC = -72873.20658422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7317.42553812
PAW double counting = 145901.94714897 -146276.55112732
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -18843.37866929
atomic energy EATOM = 82782.17598238
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4566.91115273 eV
energy without entropy = -4566.91115273 energy(sigma->0) = -4566.91115273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
BZINTS: Fermi energy: 0.704353; 2066.000000 electrons
Band energy:-0.180588E+05; BLOECHL correction: -0.000000
eigenvalue-minimisations : 25605
total energy-change (2. order) : 0.5770124E+01 (-0.3248748E+01)
number of electron 2065.9999745 magnetization
augmentation part 74.0500989 magnetization
Broyden mixing:
rms(total) = 0.10304E+01 rms(broyden)= 0.10301E+01
rms(prec ) = 0.10714E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5716
2.3614 0.9630 1.3905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2525.37334676
Ewald energy TEWEN = -5100.69678812
-Hartree energ DENC = -73701.27100239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7372.08561186
PAW double counting = 177324.00918112 -177704.00929162
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -18058.80806839
atomic energy EATOM = 82782.17598238
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4561.14102840 eV
energy without entropy = -4561.14102840 energy(sigma->0) = -4561.14102840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
BZINTS: Fermi energy: 0.775509; 2066.000000 electrons
Band energy:-0.179183E+05; BLOECHL correction: -0.000000
eigenvalue-minimisations : 25371
total energy-change (2. order) : 0.2757530E+00 (-0.4667817E+00)
number of electron 2065.9999747 magnetization
augmentation part 73.5043515 magnetization
Broyden mixing:
rms(total) = 0.33528E+00 rms(broyden)= 0.33486E+00
rms(prec ) = 0.36856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4853
2.3574 0.9498 0.9498 1.6842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2525.37334676
Ewald energy TEWEN = -5100.69678812
-Hartree energ DENC = -73855.52625135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7383.63653061
PAW double counting = 188573.12531239 -188950.67102314
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -17918.28238492
atomic energy EATOM = 82782.17598238
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4560.86527540 eV
energy without entropy = -4560.86527540 energy(sigma->0) = -4560.86527540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
BZINTS: Fermi energy: 0.755047; 2066.000000 electrons
Band energy:-0.179163E+05; BLOECHL correction: -0.000000
eigenvalue-minimisations : 24894
total energy-change (2. order) : 0.2222617E-01 (-0.1120268E+00)
number of electron 2065.9999746 magnetization
augmentation part 73.7847146 magnetization
Broyden mixing:
rms(total) = 0.11826E+00 rms(broyden)= 0.11811E+00
rms(prec ) = 0.14537E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4329
2.2803 1.7332 1.1391 1.0060 1.0060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2525.37334676
Ewald energy TEWEN = -5100.69678812
-Hartree energ DENC = -73858.37166669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7382.71347021
PAW double counting = 189811.08464267 -190186.82117514
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -17916.30086130
atomic energy EATOM = 82782.17598238
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4560.84304923 eV
energy without entropy = -4560.84304923 energy(sigma->0) = -4560.84304923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
BZINTS: Fermi energy: 0.753376; 2066.000000 electrons
Band energy:-0.178908E+05; BLOECHL correction: -0.000000
eigenvalue-minimisations : 24255
total energy-change (2. order) :-0.1505223E-01 (-0.2411533E-01)
number of electron 2065.9999745 magnetization
augmentation part 73.8081416 magnetization
Broyden mixing:
rms(total) = 0.63867E-01 rms(broyden)= 0.63813E-01
rms(prec ) = 0.86241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4716
2.2099 2.2099 1.1630 1.1630 1.0419 1.0419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2525.37334676
Ewald energy TEWEN = -5100.69678812
-Hartree energ DENC = -73884.69025184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7383.38992847
PAW double counting = 189660.03349968 -190035.61003303
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -17890.83378575
atomic energy EATOM = 82782.17598238
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4560.85810146 eV
energy without entropy = -4560.85810146 energy(sigma->0) = -4560.85810146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
BZINTS: Fermi energy: 0.761205; 2066.000000 electrons
Band energy:-0.178588E+05; BLOECHL correction: -0.000000
eigenvalue-minimisations : 24795
total energy-change (2. order) : 0.1928743E-02 (-0.3718785E-02)
number of electron 2065.9999745 magnetization
augmentation part 73.7857192 magnetization
Broyden mixing:
rms(total) = 0.30205E-01 rms(broyden)= 0.30184E-01
rms(prec ) = 0.46790E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5076
2.4086 2.4086 1.3251 1.3251 1.0322 1.0268 1.0268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2525.37334676
Ewald energy TEWEN = -5100.69678812
-Hartree energ DENC = -73918.07854276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7384.51711947
PAW double counting = 189720.46058024 -190095.78606797
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -17858.82180271
atomic energy EATOM = 82782.17598238
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4560.85617272 eV
energy without entropy = -4560.85617272 energy(sigma->0) = -4560.85617272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
BZINTS: Fermi energy: 0.763461; 2066.000000 electrons
Band energy:-0.178345E+05; BLOECHL correction: -0.000000
eigenvalue-minimisations : 25200
total energy-change (2. order) : 0.4801995E-02 (-0.1353284E-02)
number of electron 2065.9999745 magnetization
augmentation part 73.7800278 magnetization
Broyden mixing:
rms(total) = 0.15766E-01 rms(broyden)= 0.15755E-01
rms(prec ) = 0.25331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5704
2.9331 2.5446 1.5955 1.2663 1.0596 1.0596 1.0522 1.0522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2525.37334676
Ewald energy TEWEN = -5100.69678812
-Hartree energ DENC = -73943.14957650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7385.24820700
PAW double counting = 189606.36791512 -189981.62415419
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -17834.54630317
atomic energy EATOM = 82782.17598238
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4560.85137072 eV
energy without entropy = -4560.85137072 energy(sigma->0) = -4560.85137072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
BZINTS: Fermi energy: 0.764264; 2066.000000 electrons
Band energy:-0.178194E+05; BLOECHL correction: -0.000000
eigenvalue-minimisations : 26181
total energy-change (2. order) :-0.4116254E-03 (-0.8757532E-03)
number of electron 2065.9999745 magnetization
augmentation part 73.7757127 magnetization
Broyden mixing:
rms(total) = 0.87804E-02 rms(broyden)= 0.87668E-02
rms(prec ) = 0.13232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5996
3.5185 2.4848 1.7209 1.2613 0.9535 1.0968 1.0968 1.1320 1.1320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2525.37334676
Ewald energy TEWEN = -5100.69678812
-Hartree energ DENC = -73958.72757280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7385.65431712
PAW double counting = 189524.71096427 -189899.96709307
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -17819.37493889
atomic energy EATOM = 82782.17598238
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4560.85178235 eV
energy without entropy = -4560.85178235 energy(sigma->0) = -4560.85178235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
BZINTS: Fermi energy: 0.764999; 2066.000000 electrons
Band energy:-0.178148E+05; BLOECHL correction: -0.000000
eigenvalue-minimisations : 25758
total energy-change (2. order) :-0.2351455E-02 (-0.2332305E-03)
number of electron 2065.9999745 magnetization
augmentation part 73.7757466 magnetization
Broyden mixing:
rms(total) = 0.63428E-02 rms(broyden)= 0.63382E-02
rms(prec ) = 0.86102E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5696
3.6746 2.3546 1.9192 1.3915 1.1627 1.1627 1.0281 1.0281 0.9504 1.0243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2525.37334676
Ewald energy TEWEN = -5100.69678812
-Hartree energ DENC = -73963.35762523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7385.69526942
PAW double counting = 189474.68223140 -189849.94415095
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -17814.78239945
atomic energy EATOM = 82782.17598238
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4560.85413380 eV
energy without entropy = -4560.85413380 energy(sigma->0) = -4560.85413380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
BZINTS: Fermi energy: 0.765407; 2066.000000 electrons
Band energy:-0.178129E+05; BLOECHL correction: -0.000000
eigenvalue-minimisations : 25524
total energy-change (2. order) :-0.1149618E-02 (-0.3109293E-04)
number of electron 2065.9999745 magnetization
augmentation part 73.7756579 magnetization
Broyden mixing:
rms(total) = 0.35445E-02 rms(broyden)= 0.35435E-02
rms(prec ) = 0.53574E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6810
4.3245 2.5830 2.4271 1.6680 1.0786 1.0786 1.2103 1.0321 1.0321 1.0282
1.0282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2525.37334676
Ewald energy TEWEN = -5100.69678812
-Hartree energ DENC = -73965.22816338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7385.71421567
PAW double counting = 189499.64227977 -189874.91089724
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -17812.92525926
atomic energy EATOM = 82782.17598238
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4560.85528342 eV
energy without entropy = -4560.85528342 energy(sigma->0) = -4560.85528342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
BZINTS: Fermi energy: 0.765889; 2066.000000 electrons
Band energy:-0.178114E+05; BLOECHL correction: -0.000000
eigenvalue-minimisations : 24732
total energy-change (2. order) :-0.1343488E-02 (-0.3047637E-04)
number of electron 2065.9999745 magnetization
augmentation part 73.7763612 magnetization
Broyden mixing:
rms(total) = 0.17304E-02 rms(broyden)= 0.17291E-02
rms(prec ) = 0.24321E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6500
4.4764 2.5750 2.5750 1.6903 1.2675 1.1437 1.1437 1.0155 1.0155 0.9001
0.9983 0.9983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2525.37334676
Ewald energy TEWEN = -5100.69678812
-Hartree energ DENC = -73966.65192805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7385.65978646
PAW double counting = 189489.56511303 -189864.84060905
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -17811.44153032
atomic energy EATOM = 82782.17598238
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4560.85662691 eV
energy without entropy = -4560.85662691 energy(sigma->0) = -4560.85662691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
BZINTS: Fermi energy: 0.766042; 2066.000000 electrons
Band energy:-0.178111E+05; BLOECHL correction: -0.000000
eigenvalue-minimisations : 25110
total energy-change (2. order) :-0.1759469E-03 (-0.1195572E-04)
number of electron 2065.9999745 magnetization
augmentation part 73.7765376 magnetization
Broyden mixing:
rms(total) = 0.12881E-02 rms(broyden)= 0.12872E-02
rms(prec ) = 0.17177E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6260
4.7161 2.7903 2.5240 1.7168 1.2355 1.2355 1.0156 1.0156 1.2169 0.9296
0.9296 0.9061 0.9061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2525.37334676
Ewald energy TEWEN = -5100.69678812
-Hartree energ DENC = -73966.97501901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7385.65430819
PAW double counting = 189497.67361321 -189872.94817971
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -17811.11406655
atomic energy EATOM = 82782.17598238
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4560.85680285 eV
energy without entropy = -4560.85680285 energy(sigma->0) = -4560.85680285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
BZINTS: Fermi energy: 0.766267; 2066.000000 electrons
Band energy:-0.178109E+05; BLOECHL correction: -0.000000
eigenvalue-minimisations : 17559
total energy-change (2. order) :-0.1155921E-03 (-0.1418523E-05)
number of electron 2065.9999745 magnetization
augmentation part 73.7763920 magnetization
Broyden mixing:
rms(total) = 0.61058E-03 rms(broyden)= 0.61029E-03
rms(prec ) = 0.92823E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7243
5.4174 3.1070 2.4651 2.2376 1.6264 1.1806 1.1806 1.0523 1.0523 0.9563
0.9563 1.0147 1.0147 0.8788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2525.37334676
Ewald energy TEWEN = -5100.69678812
-Hartree energ DENC = -73967.20329662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7385.64865193
PAW double counting = 189502.66209140 -189877.93640201
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -17810.88050417
atomic energy EATOM = 82782.17598238
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4560.85691845 eV
energy without entropy = -4560.85691845 energy(sigma->0) = -4560.85691845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
BZINTS: Fermi energy: 0.766534; 2066.000000 electrons
Band energy:-0.178106E+05; BLOECHL correction: -0.000000
eigenvalue-minimisations : 19134
total energy-change (2. order) :-0.6138357E-04 (-0.1794422E-05)
number of electron 2065.9999745 magnetization
augmentation part 73.7762388 magnetization
Broyden mixing:
rms(total) = 0.37292E-03 rms(broyden)= 0.37254E-03
rms(prec ) = 0.51981E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7167
5.6559 3.2157 2.3931 2.3931 1.6198 1.2772 1.2772 1.0488 1.0488 1.0673
1.0372 1.0372 0.9095 0.9095 0.8612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2525.37334676
Ewald energy TEWEN = -5100.69678812
-Hartree energ DENC = -73967.45920700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7385.64644012
PAW double counting = 189504.13930895 -189879.41251618
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -17810.62354674
atomic energy EATOM = 82782.17598238
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4560.85697983 eV
energy without entropy = -4560.85697983 energy(sigma->0) = -4560.85697983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
BZINTS: Fermi energy: 0.766659; 2066.000000 electrons
Band energy:-0.178106E+05; BLOECHL correction: -0.000000
eigenvalue-minimisations : 16794
total energy-change (2. order) :-0.7534836E-05 (-0.6790445E-06)
number of electron 2065.9999745 magnetization
augmentation part 73.7762388 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2525.37334676
Ewald energy TEWEN = -5100.69678812
-Hartree energ DENC = -73967.49391392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7385.64700128
PAW double counting = 189503.79025305 -189879.06343989
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -17810.58942890
atomic energy EATOM = 82782.17598238
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4560.85698736 eV
energy without entropy = -4560.85698736 energy(sigma->0) = -4560.85698736
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.5201 0.7089 0.7215
(the norm of the test charge is 1.0000)
1 -55.2799 2 -55.4494 3 -55.3535 4 -55.0347 5 -54.9946
6 -55.5033 7 -57.5179 8 -57.7126 9 -55.5338 10 -55.3225
11 -55.4332 12 -55.1191 13 -55.1753 14 -55.3425 15 -57.4290
16 -57.5891 17 -55.5966 18 -54.2617 19 -54.2493 20 -54.1823
21 -54.6292 22 -54.6611 23 -54.5076 24 -54.4203 25 -54.0096
26 -54.0462 27 -53.9790 28 -54.0077 29 -53.8725 30 -53.7116
31 -55.1537 32 -55.2796 33 -55.1685 34 -55.0323 35 -54.9774
36 -55.3659 37 -57.2430 38 -57.3769 39 -55.3304 40 -55.1458
41 -55.2371 42 -54.9457 43 -54.9747 44 -55.1500 45 -57.3721
46 -57.4671 47 -55.5841 48 -54.1612 49 -54.1455 50 -54.2693
51 -54.6908 52 -54.7165 53 -54.8639 54 -54.7104 55 -54.2738
56 -54.4316 57 -54.4388 58 -55.7130 59 -53.9090 60 -54.1290
61 -55.1140 62 -55.2926 63 -55.1679 64 -54.8336 65 -54.8134
66 -55.3040 67 -57.4544 68 -57.6603 69 -55.3162 70 -55.0374
71 -55.1804 72 -54.9396 73 -55.0012 74 -55.1196 75 -57.2218
76 -57.2571 77 -55.4465 78 -54.0486 79 -54.0513 80 -54.1162
81 -54.5415 82 -54.5933 83 -54.5661 84 -54.4619 85 -53.9564
86 -54.1133 87 -54.0927 88 -55.4140 89 -53.8523 90 -53.8175
91 -55.1987 92 -55.3379 93 -55.2773 94 -55.0364 95 -54.9825
96 -55.5012 97 -57.3118 98 -57.4361 99 -55.5393 100 -55.3026
101 -55.3889 102 -55.0124 103 -54.9901 104 -55.2459 105 -57.4056
106 -57.5913 107 -55.6382 108 -54.1734 109 -54.1831 110 -54.2479
111 -54.6344 112 -54.6740 113 -54.7768 114 -54.6306 115 -54.1909
116 -54.4293 117 -54.4397 118 -55.7346 119 -53.7241 120 -54.0957
121 -55.1589 122 -55.2416 123 -55.0701 124 -54.9535 125 -54.9315
126 -55.3053 127 -57.4733 128 -57.5134 129 -55.3095 130 -55.0843
131 -55.1860 132 -54.9669 133 -54.9834 134 -55.0963 135 -57.1395
136 -57.2520 137 -55.3943 138 -54.0406 139 -54.0814 140 -53.9861
141 -54.5038 142 -54.5817 143 -54.6154 144 -54.5066 145 -54.0791
146 -54.0910 147 -54.0989 148 -55.4656 149 -53.7621 150 -53.9320
151 -55.2007 152 -55.3104 153 -55.2174 154 -55.0622 155 -55.0719
156 -55.4984 157 -57.2977 158 -57.3880 159 -55.5126 160 -55.2652
161 -55.3670 162 -55.0612 163 -55.0317 164 -55.2475 165 -57.4485
166 -57.5827 167 -55.6640 168 -54.2799 169 -54.2621 170 -54.2648
171 -54.7092 172 -54.7508 173 -54.7696 174 -54.6669 175 -54.1930
176 -54.3095 177 -54.3328 178 -55.6356 179 -53.9622 180 -54.1028
181 -55.3347 182 -55.4798 183 -55.3926 184 -55.0954 185 -55.1524
186 -55.6495 187 -57.4671 188 -57.6657 189 -55.6228 190 -55.3521
191 -55.4308 192 -55.1010 193 -55.0897 194 -55.2682 195 -57.3539
196 -57.5027 197 -55.5843 198 -54.2031 199 -54.1833 200 -54.1880
201 -54.6256 202 -54.7006 203 -54.6658 204 -54.5739 205 -54.0874
206 -54.1896 207 -54.1626 208 -55.5097 209 -53.9174 210 -53.7914
211 -55.1827 212 -55.2370 213 -55.1491 214 -55.0681 215 -55.0355
216 -55.3856 217 -57.2387 218 -57.2969 219 -55.3647 220 -55.1993
221 -55.3114 222 -54.8993 223 -54.9356 224 -55.1776 225 -57.5010
226 -57.6011 227 -55.7229 228 -54.4576 229 -54.4307 230 -54.2119
231 -54.7022 232 -54.8273 233 -54.7321 234 -54.6822 235 -54.2798
236 -54.2289 237 -54.2173 238 -55.6799 239 -53.9996 240 -53.8908
241 -55.2712 242 -55.4134 243 -55.3122 244 -55.0509 245 -55.0657
246 -55.5722 247 -57.3847 248 -57.5806 249 -55.5556 250 -55.2973
251 -55.3725 252 -55.0664 253 -55.0723 254 -55.2494 255 -57.2903
256 -57.3809 257 -55.4982 258 -54.1517 259 -54.1565 260 -54.1128
261 -54.5238 262 -54.5920 263 -54.5773 264 -54.5113 265 -54.0683
266 -54.0935 267 -54.0523 268 -55.3957 269 -53.8483 270 -53.8773
271 -55.2201 272 -55.3185 273 -55.1977 274 -55.0629 275 -55.0446
276 -55.4756 277 -57.3141 278 -57.4038 279 -55.4931 280 -55.3182
281 -55.3960 282 -55.0118 283 -55.0066 284 -55.2188 285 -57.4079
286 -57.5581 287 -55.6204 288 -54.3377 289 -54.3793 290 -54.1639
291 -54.6166 292 -54.7934 293 -54.7363 294 -54.7134 295 -54.3019
296 -54.1997 297 -54.2111 298 -55.6684 299 -54.1649 300 -53.7111
301 -55.1916 302 -55.2886 303 -55.1594 304 -54.9771 305 -54.7949
306 -55.3540 307 -57.4007 308 -57.4757 309 -55.3071 310 -55.0953
311 -55.2218 312 -54.7386 313 -54.9137 314 -55.0923 315 -57.1916
316 -57.3233 317 -55.4472 318 -54.2128 319 -54.1844 320 -54.1404
321 -54.5767 322 -54.6854 323 -54.7058 324 -54.5927 325 -54.1609
326 -54.1892 327 -54.2122 328 -55.5421 329 -53.7315 330 -53.9981
331 -55.3938 332 -55.4358 333 -55.3347 334 -55.1910 335 -55.2288
336 -55.5714 337 -57.4288 338 -57.5709 339 -55.5116 340 -55.3169
341 -55.4476 342 -55.1064 343 -55.1366 344 -55.3529 345 -57.6509
346 -57.6718 347 -55.7816 348 -54.4931 349 -54.5166 350 -54.2786
351 -54.7536 352 -54.8952 353 -54.7975 354 -54.7380 355 -54.3019
356 -54.3588 357 -54.3680 358 -55.7125 359 -54.1724 360 -53.9549
361 -38.2877 362 -38.2129 363 -38.0162 364 -38.4267 365 -38.1509
366 -38.2424 367 -37.6182 368 -37.4773 369 -37.2978 370 -37.3664
371 -37.5224 372 -37.2644 373 -37.2642 374 -37.1883 375 -37.1526
376 -37.3220 377 -37.1538 378 -37.3675 379 -38.1677 380 -38.1476
381 -38.1531 382 -38.2654 383 -38.1268 384 -38.0201 385 -37.6560
386 -37.3419 387 -37.3707 388 -37.4972 389 -37.7783 390 -37.6973
391 -37.2169 392 -37.3848 393 -37.4019 394 -37.5407 395 -37.3582
396 -37.5468 397 -38.1555 398 -37.8975 399 -37.8799 400 -38.0671
401 -38.0760 402 -38.0843 403 -37.5159 404 -37.1746 405 -37.2219
406 -37.1330 407 -37.4710 408 -37.2100 409 -37.0462 410 -37.2716
411 -37.2420 412 -37.4664 413 -37.1109 414 -37.2939 415 -38.3358
416 -38.1804 417 -38.1394 418 -38.3515 419 -38.2233 420 -38.0876
421 -37.4143 422 -37.3111 423 -37.2468 424 -37.4517 425 -37.7266
426 -37.5998 427 -37.1445 428 -37.1498 429 -37.2270 430 -37.4499
431 -37.3230 432 -37.6659 433 -38.0601 434 -37.9992 435 -38.0335
436 -38.1976 437 -38.1201 438 -38.0612 439 -37.5443 440 -37.1993
441 -37.0747 442 -37.2313 443 -37.4788 444 -37.1628 445 -37.1255
446 -37.2747 447 -37.2745 448 -37.4337 449 -37.1906 450 -37.3424
451 -38.3185 452 -38.0784 453 -38.3161 454 -38.2913 455 -38.2619
456 -38.1146 457 -37.6485 458 -37.4697 459 -37.3770 460 -37.4490
461 -37.6525 462 -37.4481 463 -37.2498 464 -37.4322 465 -37.5204
466 -37.5097 467 -37.3163 468 -37.4668 469 -38.4059 470 -38.2392
471 -38.4361 472 -38.3313 473 -38.3870 474 -38.0960 475 -37.5815
476 -37.3411 477 -37.2881 478 -37.2678 479 -37.5362 480 -37.3128
481 -37.2256 482 -37.5547 483 -37.3820 484 -37.3090 485 -37.0838
486 -37.3183 487 -38.3513 488 -38.1334 489 -38.1478 490 -38.2969
491 -37.9614 492 -37.9605 493 -37.6874 494 -37.5931 495 -37.4777
496 -37.3222 497 -37.5738 498 -37.4357 499 -37.2701 500 -37.4333
501 -37.4466 502 -37.3468 503 -37.2518 504 -37.3696 505 -38.3384
506 -38.1084 507 -38.2762 508 -38.2949 509 -38.2744 510 -38.1484
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.043 13.352 0.001 -0.000 0.001 -0.004 0.000 -0.002
13.352 17.749 0.002 -0.000 0.001 -0.006 0.000 -0.002
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 2525.37335 2525.37335 2525.37335
Ewald 9362.25869 13969.49529-28434.06733 11399.33950 -4592.68595-40379.52846
Hartree 35632.47954 28952.69268 9382.38323 8068.24786 -6895.41828-22772.06119
E(xc) -8012.70014 -7942.90659 -8070.18133 13.81771 15.46284 -92.30985
Local -70087.56853-66406.98157 -6723.77914-19461.46424 11963.14924 61803.76300
n-local -3277.68301 -3433.39460 -3230.69174 12.74717 -49.76311 104.79623
augment 246.92205 219.02786 230.36501 12.95780 -14.03302 -9.15057
Kinetic 33480.26379 32017.18236 34240.08154 -97.48639 -396.77187 1401.52672
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -130.6542698 -99.5112296 -80.5164262 -51.8405893 29.9398563 57.0358733
in kB -26.7845836 -20.4001512 -16.5061498 -10.6275027 6.1377756 11.6925541
external PRESSURE = -21.2302949 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7815.37
direct lattice vectors reciprocal lattice vectors
19.844938770 0.000000000 0.000000000 0.050390682 0.000000000 0.000000000
0.000000000 19.844938770 0.000000000 0.000000000 0.050390682 0.000000000
0.000000000 0.000000000 19.844938770 0.000000000 0.000000000 0.050390682
length of vectors
19.844938770 19.844938770 19.844938770 0.050390682 0.050390682 0.050390682
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.454E+01 0.326E+01 0.792E+01 0.151E-11 -.111E-10 -.529E-11 0.473E+01 -.328E+01 -.799E+01 0.380E-02 0.572E-03 0.149E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.09570 5.95998 18.05429 -0.137114 0.005868 0.186506
1.52650 6.72889 19.07163 -0.069783 -0.293380 -0.208479
0.58301 6.15418 0.09482 0.064330 0.155389 0.069424
1.72678 4.65272 17.81757 -0.024706 -0.169013 -0.078946
0.80162 4.07508 18.67765 0.196936 0.165546 -0.019122
0.24264 4.78464 19.76868 -0.017586 -0.253703 -0.110868
3.01536 6.76591 17.25680 0.503680 -0.088283 -0.475276
2.05410 8.12331 18.88468 -0.138591 -0.145654 0.024345
19.10430 3.97277 0.71401 -0.013383 0.348506 -0.167366
17.87410 4.48391 1.19365 0.109812 -0.372779 0.186730
16.92903 3.57154 1.67350 0.220881 0.024255 -0.044227
19.34068 2.57820 0.78248 -0.003933 -0.163387 0.095574
18.35585 1.67422 1.18135 -0.139566 0.029399 0.163650
17.14063 2.19380 1.61203 0.376285 0.210506 -0.113661
15.91950 1.49607 2.04039 -0.222435 -0.495135 0.114944
15.59315 3.78571 2.28315 -0.263723 0.182160 0.100254
13.81018 2.25241 3.24932 0.061078 0.059887 -0.050322
12.98798 3.29639 3.69178 -0.009474 0.041969 -0.073507
11.79549 3.00639 4.34221 0.019526 -0.023325 0.004645
13.33266 0.94981 3.44568 0.082158 0.069311 -0.070361
12.11480 0.65447 4.08121 -0.005274 -0.146770 -0.037740
11.31741 1.70855 4.63864 0.082659 0.151559 -0.036373
10.06228 1.57679 5.45443 0.046280 -0.079292 0.011240
9.61527 2.58886 6.36407 0.020021 0.156899 0.022526
8.40671 2.41210 7.05705 -0.056467 -0.176573 -0.032711
9.26402 0.41164 5.39204 -0.163400 0.092857 0.143946
8.07643 0.24964 6.10845 0.170616 -0.186659 -0.178961
7.62214 1.26743 6.93181 0.086163 0.231760 0.078265
10.35343 3.86416 6.69519 0.079856 0.042948 0.104567
11.77311 19.02937 4.02298 -0.068717 0.124302 0.027390
14.95808 19.84285 9.16765 -0.124645 0.238231 0.134605
14.87750 18.45650 9.21501 0.041769 -0.012972 -0.012880
13.79517 17.82651 9.83394 -0.025526 -0.104453 0.072817
14.02454 0.81955 9.78947 0.220506 -0.083575 -0.072238
12.97574 0.19506 10.44923 -0.017799 0.035898 0.043417
12.79643 18.63609 10.43320 0.013268 -0.029676 0.052261
16.13308 0.41548 8.38726 -0.064749 -0.181225 0.056114
16.07011 17.92128 8.47103 -0.098361 0.231293 0.091128
11.52261 18.12396 11.00705 0.021400 0.014017 0.014925
11.34732 16.82049 11.52494 0.019144 -0.081378 0.085011
10.14323 16.51283 12.15649 0.104892 0.210545 -0.124729
10.41639 19.00161 11.03406 -0.091728 -0.081391 0.006166
9.22963 18.70002 11.70348 -0.062524 0.109124 -0.064127
9.13238 17.46283 12.30814 0.054503 -0.076700 -0.058625
8.03941 16.88523 13.11524 -0.190916 0.132594 0.081486
9.64816 15.24262 12.72812 0.229231 -0.124817 -0.042549
7.57031 14.55738 14.02536 0.131012 0.058268 -0.077984
7.83173 13.19608 13.86938 0.113375 -0.071797 -0.075744
7.04706 12.25763 14.51643 -0.041399 -0.024412 0.036596
6.50125 14.90089 14.86749 -0.011013 -0.073995 -0.022554
5.69951 13.93940 15.51599 -0.156475 -0.006166 0.122381
5.93246 12.53312 15.34416 0.243173 0.020891 -0.195753
5.14829 11.38415 15.92252 -0.045644 -0.104518 0.104197
5.42305 9.99609 15.65274 0.256767 0.058899 -0.059302
4.67252 8.97860 16.25005 0.060809 0.068208 0.085211
4.05641 11.56660 16.81270 0.050199 0.129835 -0.001698
3.33626 10.54048 17.42196 -0.171812 -0.046891 0.193702
3.64105 9.20310 17.16360 0.027996 -0.101713 0.046347
6.52896 9.42306 14.79792 0.046253 0.018133 -0.043900
4.61690 14.52882 16.38733 0.040626 0.033806 -0.032471
13.03374 2.79134 18.89312 0.004506 0.188070 -0.166649
12.38105 3.53808 0.02374 0.023840 0.057203 -0.124864
11.45917 2.91740 0.87571 -0.089668 -0.163756 -0.014303
12.83672 1.43800 18.72442 0.008855 -0.198778 -0.008430
11.93126 0.81613 19.57363 0.124384 -0.036089 -0.000567
11.22371 1.51371 0.73018 -0.107064 0.106285 -0.115784
13.77226 3.67982 17.99599 0.376683 -0.215599 -0.468574
12.81290 4.96744 19.65473 -0.114733 0.110595 0.235289
10.17656 0.72395 1.45327 0.122067 -0.159282 -0.133315
9.02981 1.31287 2.02916 0.065211 0.259145 0.020289
8.02061 0.49799 2.52667 -0.046454 -0.182592 -0.012031
10.24483 19.14752 1.41688 -0.132604 0.030977 0.076741
9.20096 18.33173 1.86884 0.089518 0.057428 0.011354
8.09344 18.95225 2.42839 -0.161546 0.007240 0.050075
6.87130 18.35100 3.01715 0.038191 0.230187 -0.025918
6.74510 0.84259 3.21726 -0.105588 0.243675 0.085386
4.76658 19.32383 4.05280 -0.086138 0.125810 -0.047888
3.93745 0.60128 4.18405 0.245814 0.037137 -0.135514
2.67043 0.47198 4.72083 -0.183909 -0.029263 0.054491
4.19679 18.08617 4.39205 0.073738 -0.009649 -0.080469
2.88206 17.94865 4.87036 -0.167646 0.069185 0.072183
2.07599 19.10683 5.15891 0.196543 -0.039588 -0.048646
0.74355 19.12454 5.85286 -0.125830 0.009467 0.102787
0.02070 0.47618 6.18836 0.007756 0.094147 0.006531
18.64872 0.40683 6.87925 0.064544 -0.216718 -0.021782
0.10765 17.93317 6.30033 0.128178 0.032972 -0.052322
18.74016 17.86970 6.98138 -0.098879 -0.080733 0.126362
18.04998 19.05006 7.28901 0.105113 0.062052 -0.037736
0.42352 1.90872 5.90246 -0.089003 0.066859 0.076835
2.41807 16.51939 4.96319 0.104004 -0.071218 -0.052511
5.94308 17.24278 10.16585 -0.032986 -0.048111 -0.043048
5.81756 15.85744 10.13063 0.063003 0.085442 -0.036937
4.73841 15.22090 10.76521 -0.119033 -0.064367 0.107159
5.00936 18.02798 10.81729 0.026512 0.105350 -0.032757
3.92923 17.39940 11.42704 -0.094951 -0.044863 0.041148
3.73611 15.99187 11.43047 0.092632 0.116331 -0.033453
7.12965 17.68014 9.40198 -0.030080 -0.219762 -0.047234
6.94935 15.35152 9.26321 -0.101813 0.308692 0.137992
2.48096 15.44297 12.08561 -0.038359 -0.040017 -0.006266
2.14939 14.06235 12.24462 0.176852 0.128084 -0.069767
0.97890 13.69676 12.92764 -0.098816 -0.034764 0.053030
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10.77279 18.83988 3.63543 0.022119 0.034899 -0.038757
13.69720 16.73676 9.81545 0.021110 0.084342 -0.051045
14.12647 1.90646 9.74059 0.000838 -0.049507 0.056323
12.25510 0.80743 10.98998 0.033450 -0.032741 0.016204
12.14359 16.07691 11.44570 -0.044949 -0.015482 0.039500
10.48536 0.10781 10.50559 -0.029254 -0.093673 0.048618
8.39477 19.40264 11.72816 0.155008 -0.081511 -0.034297
7.35492 11.24339 14.33621 -0.049597 0.034272 0.065555
8.65122 12.85292 13.24179 -0.081796 0.059176 0.038515
6.25721 15.94888 15.01758 0.017483 0.047187 0.028982
4.92320 7.96332 15.97162 0.003296 -0.055481 0.091657
3.73065 12.56390 17.08984 0.101903 -0.053445 -0.087123
2.53940 10.79214 18.11322 0.062409 -0.012935 0.016214
6.43176 8.32872 14.76862 0.051650 0.076079 -0.031933
7.51472 9.64296 15.23455 -0.165621 -0.003401 -0.101872
6.51568 9.78932 13.76416 0.025589 -0.075117 0.129459
3.61025 14.24995 16.03827 0.019454 -0.004035 0.049916
4.67883 15.62478 16.36435 -0.008813 -0.028246 -0.002314
4.71571 14.20859 17.43815 -0.024838 0.044590 -0.063489
10.92136 3.48601 1.63390 -0.002909 0.046713 -0.026248
13.32895 0.88277 17.92261 -0.051777 0.124593 0.081187
11.74537 19.60016 19.41300 -0.000926 0.191087 0.006206
8.91635 2.39807 2.04020 -0.043143 0.021491 0.101530
11.13686 18.65246 1.02979 -0.032523 0.096578 0.020844
9.25153 17.24221 1.79256 0.016397 0.088705 0.015924
2.11400 1.39416 4.74630 -0.043367 -0.032201 0.038149
4.25977 1.57884 3.83740 0.046057 -0.014507 0.066881
4.76829 17.17609 4.21234 -0.046548 0.070968 -0.010705
18.16108 1.34514 7.11205 -0.065635 0.000252 0.012744
0.56662 16.96864 6.11935 0.053535 0.086181 0.034368
18.34216 16.89932 7.27807 0.051726 0.078204 -0.010525
19.56561 2.59279 6.39847 0.008762 -0.038896 -0.019420
0.39411 2.14925 4.82696 0.032691 0.006724 0.015143
1.42709 2.14479 6.28005 0.011686 0.062470 0.027552
2.40012 16.15592 5.99507 -0.064591 -0.026228 -0.036536
3.10336 15.86284 4.40399 -0.048351 0.095330 0.078274
1.41231 16.36669 4.55783 0.078225 0.057876 0.009142
4.64198 14.13594 10.71296 0.059904 -0.063691 -0.030590
5.13014 19.11594 10.84204 -0.083526 -0.128935 -0.063443
3.22211 18.04876 11.93541 0.058416 -0.085734 -0.050609
2.79631 13.29212 11.82365 0.042669 -0.084636 0.072122
1.69519 17.43545 12.48035 -0.019536 -0.042897 -0.102559
19.49546 16.75244 13.58848 0.055086 -0.009936 -0.070251
18.09744 8.21299 15.02306 -0.054120 -0.028013 0.122229
19.32895 9.89031 13.90056 -0.015158 0.035363 0.045394
16.66781 12.88770 15.45815 0.034514 -0.059480 -0.016801
15.27280 4.94969 16.35537 -0.075267 -0.058823 0.038943
14.89234 9.45164 18.16535 0.030696 0.113459 -0.042667
13.70977 7.69854 19.25539 -0.039170 0.016810 0.018404
16.21624 5.44506 14.63051 0.091647 0.149239 0.000630
17.68909 6.20831 15.22288 -0.110628 0.095817 0.014981
16.66656 7.07547 14.06144 0.017632 0.002176 0.087944
14.06218 10.77956 16.41612 -0.025202 -0.043312 0.008001
14.79109 12.41262 16.38693 -0.039238 -0.071502 -0.003038
15.10852 11.31506 17.74300 -0.011816 -0.025984 -0.045818
2.10964 19.65155 2.15355 0.010581 -0.025755 -0.024279
4.22135 16.93595 18.34265 -0.030611 0.040479 0.076330
2.54820 15.89940 0.00863 0.046505 0.099152 0.055986
0.08653 18.85375 2.48068 -0.049946 0.052438 0.109420
1.94458 15.01382 1.74323 -0.002029 0.088203 -0.058977
0.00096 13.85197 2.81686 0.080135 0.088500 -0.047097
13.37926 18.56831 6.19408 -0.082593 -0.097558 0.013876
15.38043 18.61821 4.97201 0.065804 -0.091122 0.205736
15.25801 14.34530 4.64658 -0.000975 0.027382 -0.019530
9.42611 18.60224 8.43129 -0.045467 -0.082763 0.039220
11.00352 14.45892 6.40108 0.081716 0.023283 -0.004475
8.95863 14.41672 7.57666 0.033839 0.028496 0.021521
11.09063 19.74315 8.07774 -0.017213 -0.067793 0.014582
11.69853 19.55144 6.45520 0.024833 0.045033 0.074431
12.70795 19.07321 7.82057 -0.038209 -0.017206 0.058651
12.59661 13.52253 6.53724 -0.000500 -0.014140 0.011438
13.73199 13.12853 5.23884 -0.060180 0.063288 -0.000954
12.12742 13.75721 4.84541 -0.024756 0.062389 0.044549
14.84169 10.85462 11.20366 0.073163 -0.026004 0.005009
15.75112 15.74110 11.81865 -0.040658 -0.059824 0.002574
13.74694 14.72614 12.80766 0.033925 -0.057366 0.046633
12.90939 10.10403 12.09227 0.061374 -0.012119 0.005049
12.71668 13.96095 14.08559 0.071108 -0.033780 0.013455
10.94739 13.12544 15.56463 0.147714 -0.013211 0.023041
8.62563 4.71669 15.13703 -0.045125 0.031583 0.054959
9.85278 6.48998 14.17013 -0.035625 0.025117 -0.076448
8.48144 9.09958 17.28532 0.066126 -0.084023 0.060482
6.36325 1.22911 16.88237 -0.011503 0.044430 -0.056916
6.26990 5.55091 19.13899 0.074588 -0.054644 -0.056408
5.00265 3.75889 0.21045 0.030637 0.001820 0.042835
7.67425 1.66722 15.44117 -0.017822 0.180844 0.009763
8.92999 2.88187 15.62280 -0.069905 0.096480 0.113289
7.48768 3.25526 14.67778 -0.016723 0.062952 0.047130
5.82070 7.21347 18.36355 -0.000680 -0.007044 0.040546
6.78585 8.68971 18.39369 0.038886 -0.129403 0.098656
7.18138 7.36586 19.51467 0.002383 -0.092565 -0.089853
12.05326 16.18616 1.53997 -0.000276 0.030415 -0.034453
14.45660 12.88426 18.48948 -0.133523 0.078845 0.064269
12.85704 12.10417 0.28940 -0.032543 0.061122 -0.005781
10.40347 15.25825 2.92054 -0.059432 -0.021727 0.036723
11.57798 11.45233 1.17823 -0.024535 0.011132 -0.009371
9.72748 10.32674 2.27279 0.043787 0.112060 0.019300
3.87090 14.91137 6.81960 -0.012286 -0.076867 -0.016254
5.94113 14.93531 5.69950 0.031131 -0.007447 -0.005598
5.54808 10.71544 4.98414 0.030630 0.085503 -0.011399
0.12373 15.01350 9.30425 -0.019795 0.001657 0.079684
1.34070 10.93529 6.91283 0.002899 0.145395 0.019819
19.18434 10.95067 8.18061 -0.028761 0.035791 -0.015643
1.90666 15.93061 9.18281 0.058065 -0.056404 -0.003686
2.61625 15.98442 7.58717 -0.013759 0.034799 0.007229
3.42655 15.08116 8.86290 0.009390 -0.020560 -0.091906
2.99729 9.83304 6.95100 0.022063 0.015298 -0.028861
3.96090 9.53505 5.51085 -0.065302 0.075695 0.032482
2.36526 10.27846 5.37080 0.012912 -0.004270 0.040944
5.81492 7.24241 11.76357 0.010246 0.037726 -0.112960
5.75880 12.24639 11.59380 0.002506 -0.003307 0.027923
3.80651 11.00315 12.49502 0.052503 -0.071560 -0.066058
3.82286 6.34323 11.93482 -0.064694 0.030677 -0.055413
2.89021 10.09200 13.91777 0.033778 -0.058156 -0.016443
1.09838 8.99384 15.20201 0.086075 -0.082172 -0.151463
18.73167 0.63095 14.05463 -0.126172 0.001044 0.066889
0.22073 2.39934 13.18457 0.043067 -0.015799 -0.052131
18.90447 4.83553 16.51116 0.066339 -0.011073 0.013310
16.91229 16.81488 16.41639 -0.013789 0.007766 -0.085871
16.09406 1.57916 17.83852 -0.004102 0.095335 -0.143841
14.95755 19.68056 18.92749 -0.075896 0.020014 0.033329
18.72858 17.32729 15.35918 -0.050003 -0.004355 -0.060185
19.41304 18.94865 15.14177 -0.020473 -0.012660 -0.003361
18.08575 18.40141 14.08712 0.036908 0.001482 0.058154
16.32604 3.46945 17.55805 -0.056201 -0.042348 0.012714
17.75826 4.34162 18.07820 0.023426 -0.181722 -0.108891
17.47747 2.67943 18.64260 0.078819 -0.043429 -0.076861
3.07970 13.08528 2.60134 -0.013000 0.101261 -0.051711
5.98412 9.71816 0.30207 -0.043265 0.006015 0.046397
4.01252 8.98799 1.51130 0.001147 0.088265 0.067362
1.26205 12.20998 3.75554 -0.082792 0.039704 -0.029077
2.59773 8.34729 2.28941 -0.027215 0.042608 0.011773
0.70037 7.25471 3.35383 0.046466 0.032084 0.002008
14.27345 11.90328 7.30199 -0.037188 -0.040309 -0.039800
16.34812 11.96125 6.14025 -0.002663 -0.010510 -0.043997
16.52713 7.66340 6.33751 0.066376 0.027108 -0.006773
10.62773 11.78709 10.13887 -0.007116 0.032805 0.012063
12.23810 7.75214 7.88098 0.025542 0.083726 -0.008804
10.16173 7.66999 9.02406 -0.021279 -0.028096 -0.026989
12.48230 12.85671 9.99616 0.013761 -0.075596 -0.106265
12.65389 12.91416 8.24591 0.030922 0.037121 -0.007003
13.98145 12.28874 9.24007 -0.018709 -0.029371 -0.070191
14.02295 7.01396 8.60679 0.004596 0.031908 0.018916
15.18991 6.43992 7.38816 -0.007118 0.060657 0.067393
13.54828 6.84761 6.90170 0.033789 -0.043440 0.040159
16.05075 4.46956 11.69421 0.115890 -0.005499 -0.065636
15.89211 9.44901 12.18936 -0.084471 -0.009449 -0.053898
13.88673 8.08050 12.74932 0.085151 -0.100518 -0.012863
14.31903 3.35474 12.48534 -0.030025 -0.030330 0.042781
13.28758 7.17528 14.27498 -0.018427 -0.254887 0.026149
11.79060 6.04693 15.87138 -0.022377 -0.076543 -0.083999
10.66245 17.21148 15.79171 -0.114057 -0.066554 0.101252
11.79150 19.03890 14.78828 0.064810 -0.060586 -0.057156
9.85068 1.85433 17.51819 0.032124 0.086565 0.017846
8.80993 13.66676 18.44387 0.011264 0.073624 -0.063443
7.26499 18.27448 18.89511 0.041608 0.133050 -0.119409
6.12874 16.59171 0.21708 0.001069 -0.005806 -0.051995
10.57998 14.15796 17.35497 0.012255 0.086553 -0.022207
11.30376 15.78268 17.32965 0.060190 0.050933 -0.006106
10.23206 15.27405 16.01123 -0.012447 -0.033894 0.057118
7.38066 0.31683 18.46536 0.013712 -0.002567 -0.008679
8.66349 1.35873 19.07349 -0.044118 -0.120656 -0.075933
8.43246 19.58115 19.74775 0.042037 -0.057711 -0.147665
13.52316 11.06277 3.62265 -0.007340 0.055499 -0.096746
16.32181 7.60207 1.30500 -0.075913 0.105718 0.101662
14.38344 6.92252 2.63682 -0.029811 0.066089 0.026285
12.04106 10.07485 5.13609 -0.090308 0.047108 0.085501
12.40639 6.76711 2.35802 0.051494 0.033308 0.082148
10.29759 5.80398 3.16024 0.028359 0.097328 0.027513
4.83614 9.93034 8.37816 -0.039604 -0.078879 0.006879
6.84735 10.15855 7.16357 0.049914 0.032103 0.013500
7.14438 5.88312 6.94863 0.099208 -0.054952 -0.008312
0.59323 9.52098 10.10030 0.042177 -0.048908 0.028365
3.23784 5.51456 9.21621 0.024137 0.023003 -0.047837
1.06045 5.25211 10.05294 -0.037985 0.027846 -0.063472
2.22188 10.83485 10.07683 0.026779 -0.046393 -0.013710
3.00648 10.72262 8.51235 0.054716 0.049217 0.037750
3.92086 10.34851 9.96763 -0.029325 -0.025896 0.003889
5.12325 4.89385 9.30498 -0.101540 -0.007021 -0.058823
5.90090 4.53448 7.75468 -0.071155 0.022827 0.045607
4.16414 4.87280 7.79025 0.058220 -0.092893 0.019506
7.20256 0.95760 12.99536 -0.019870 0.171039 -0.023417
7.30604 5.78321 11.60040 -0.066907 -0.156270 -0.080945
5.15817 4.71747 12.42032 -0.148907 0.053767 0.017259
4.84462 0.22562 12.72659 -0.046150 0.027441 0.112371
4.93231 4.07247 14.71505 -0.108208 -0.113041 -0.005422
3.54298 3.17263 16.55616 -0.057587 -0.134302 -0.342465
1.09226 14.62888 16.62297 -0.093873 0.100917 0.060874
2.35412 16.27929 15.48028 0.066643 0.058762 -0.002987
0.65981 19.29712 17.99564 -0.066873 0.052816 0.033031
19.14414 11.45750 19.51252 0.034203 -0.105468 -0.006532
17.68205 16.12382 19.66779 -0.020380 -0.137683 -0.161021
16.45015 14.50674 1.02706 -0.129442 -0.041754 0.062836
1.04808 11.83382 18.46997 0.017581 0.063354 -0.034007
1.80777 13.43070 18.22397 -0.042064 -0.007918 -0.028577
0.68694 12.75765 17.00634 0.081381 -0.027537 0.045808
17.87585 18.02110 18.96524 0.140262 -0.004899 0.141374
19.23093 18.99778 19.54566 -0.077316 -0.194420 0.017313
18.85468 17.45164 0.50385 0.003974 0.063211 -0.172736
6.69566 1.16340 7.49342 -0.049892 -0.005140 0.052555
11.56557 3.18576 11.96850 0.099688 0.083438 -0.020431
2.95540 8.09147 17.75659 -0.093753 0.076027 -0.041453
15.05239 2.50025 2.57938 -0.195948 0.037677 0.045546
16.81608 19.06976 8.00643 -0.038487 -0.038717 0.029252
8.38846 15.52337 13.35030 -0.176951 -0.243171 0.107637
13.71564 4.99697 18.52291 -0.137300 -0.129275 -0.139478
6.06976 19.44312 3.48649 0.081155 -0.062888 -0.158667
7.76387 16.50960 8.90498 -0.085106 -0.002672 0.041545
19.01299 12.58022 14.01301 0.030337 -0.024329 0.039746
4.85374 1.18304 19.03913 -0.134545 -0.002090 0.022969
16.86015 16.46690 4.20004 0.127424 -0.092070 -0.092555
18.15533 13.07061 9.62762 0.140925 -0.016434 -0.087109
10.12599 9.02993 15.13205 -0.205820 -0.295223 0.168560
14.99774 17.04308 18.37286 -0.120193 0.000154 -0.065717
7.23318 12.81313 4.54386 -0.159189 -0.013237 0.032232
8.88652 9.73234 10.25291 0.178297 0.038755 -0.053427
0.59061 4.91196 14.38098 0.118183 0.211754 -0.020196
6.53528 13.90691 0.14167 -0.097989 -0.104023 -0.003317
17.89432 9.80985 5.37458 -0.011197 -0.030452 -0.029817
19.08601 7.23664 10.57566 -0.017103 -0.000380 0.032117
11.61138 1.86969 15.50786 0.086803 -0.009956 0.062260
16.89606 11.78823 1.10795 0.158397 0.253764 -0.149013
8.35090 8.07095 6.09405 -0.167584 0.006725 0.115758
10.55934 3.15298 11.82195 -0.330281 0.135491 0.005437
2.34865 19.02603 16.04002 0.093346 0.031239 -0.041612
1.78312 9.11662 19.53558 -0.011296 0.206251 0.017380
3.71581 6.34669 16.33023 -0.316196 0.125306 0.303191
15.03761 4.86062 2.49168 0.197733 -0.130984 -0.060836
15.66509 0.30507 1.90740 0.130351 0.348442 0.086475
16.36739 16.75643 8.29133 0.071604 -0.206796 -0.023731
16.42576 1.57203 8.12233 0.081523 0.193953 -0.029622
10.20705 14.15526 12.64878 -0.073770 0.087141 0.120765
7.03381 17.45551 13.52100 0.051879 -0.093888 -0.072586
12.47219 5.95132 0.44938 0.053832 0.006440 -0.197508
14.30610 3.31081 16.94232 -0.233263 0.149688 0.472842
6.34534 1.95905 3.51769 0.128843 -0.236513 -0.144413
6.59834 17.16279 3.08669 -0.023835 -0.046791 0.019858
7.13697 14.21702 8.88272 0.072784 -0.306309 -0.078175
7.47276 18.84248 9.22732 0.033563 0.148013 -0.038700
0.89597 11.26571 13.03431 -0.063820 0.175072 0.011865
17.89877 14.54998 14.72180 0.123234 -0.105151 -0.146908
3.56318 2.16480 0.92528 0.045805 -0.069786 -0.094116
5.45435 19.36489 17.43371 -0.263994 0.153097 0.359500
17.30851 18.78867 3.96352 -0.009652 -0.171230 -0.073654
17.30327 14.13926 4.21129 -0.044076 -0.085411 -0.027774
17.28336 10.88884 9.34773 0.045446 -0.383336 -0.156261
18.25532 15.31875 10.39458 0.080561 0.177404 0.002185
11.11888 7.98484 13.24438 -0.043952 -0.038425 0.000504
9.56309 10.77790 16.63291 -0.028525 0.032993 0.084923
13.70382 18.28381 0.09278 0.071204 -0.230575 -0.067317
15.58580 15.17092 17.03952 -0.038472 0.122643 0.140969
7.99851 15.03668 4.87422 -0.110548 0.346006 0.085515
7.35015 10.53821 3.87697 -0.002627 0.069243 0.009119
8.44964 7.41095 10.38080 0.034584 -0.219162 -0.074479
8.48528 12.05990 10.42625 0.187514 0.387885 -0.022305
1.99080 3.97285 12.72385 -0.007559 -0.086131 -0.005011
19.65950 6.57392 15.91682 0.370306 -0.163245 -0.501898
4.91221 15.17780 1.33284 -0.002725 0.025977 0.046265
7.61765 11.96036 19.17125 -0.210531 0.135471 0.181573
18.53116 12.08730 5.47258 -0.080031 0.481455 0.177748
18.06701 7.50564 4.83302 -0.024807 -0.058489 -0.004485
18.67278 4.92494 10.23667 0.063530 0.047504 0.080230
18.71002 9.44306 11.34851 0.024970 0.142368 0.013082
13.20466 0.91558 14.02353 0.083014 -0.443468 -0.158248
10.76948 3.59859 16.91632 0.105128 -0.146648 -0.146735
15.38517 13.09656 2.38521 0.105161 -0.236853 -0.181735
17.86552 9.83239 0.16613 -0.121911 0.183008 0.164109
9.25993 10.19071 6.59523 -0.010534 0.015744 0.004240
8.00750 6.05161 4.90966 -0.174764 -0.186020 -0.085166
10.19795 1.14889 12.93646 0.138335 -0.329233 0.204807
10.30893 5.40695 11.26794 -0.172762 -0.441226 0.123095
3.42848 17.86789 14.30204 -0.146517 0.255779 0.241431
1.85102 1.00300 17.49522 0.288560 -0.236239 -0.408289
-----------------------------------------------------------------------------------
total drift: 0.188899 -0.023552 -0.060915
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -4560.8569873645 eV
energy without entropy= -4560.8569873645 energy(sigma->0) = -4560.85698736
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| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Linear response in principle supports LREAL = Auto (or |
| LREAL=.TRUE.). However, in some cases we have found that the |
| real-space projection is not sufficiently accurate. |
| I strongly recommend that you switch it off by setting |
| LREAL=.FALSE. |
| |
-----------------------------------------------------------------------------
Found 1950 degrees of freedom:
----------------------------------------------
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Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
free energy TOTEN = -10424.91575320 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
free energy TOTEN = -7567.94469142 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
free energy TOTEN = -7586.45226832 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
free energy TOTEN = -7587.93060539 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
free energy TOTEN = -7587.98271401 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
free energy TOTEN = -7587.98678270 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
free energy TOTEN = -7587.98659695 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
free energy TOTEN = -7587.98648399 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
free energy TOTEN = -7587.98603714 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
free energy TOTEN = -7587.98631960 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
free energy TOTEN = -11027.04826422 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
free energy TOTEN = -7573.39149189 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
free energy TOTEN = -7597.55694401 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
free energy TOTEN = -7599.55759390 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
free energy TOTEN = -7599.62864777 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
free energy TOTEN = -7599.63651737 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
free energy TOTEN = -7599.63693310 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
free energy TOTEN = -7599.63696955 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
free energy TOTEN = -7599.63701032 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
free energy TOTEN = -7599.63698700 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
free energy TOTEN = -8946.50730095 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
free energy TOTEN = -7556.77145200 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
free energy TOTEN = -7573.38810743 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
free energy TOTEN = -7574.45252343 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
free energy TOTEN = -7574.50579527 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
free energy TOTEN = -7574.51098676 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
free energy TOTEN = -7574.51148941 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
free energy TOTEN = -7574.51167621 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
free energy TOTEN = -7574.51169642 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
free energy TOTEN = -7574.51168817 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 1
LATTYP: Found a simple cubic cell.
ALAT = 19.8449387700
Lattice vectors:
A1 = ( 19.8449387700, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 19.8449387700, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 19.8449387700)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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
----------------------------------------- Iteration 1( 1) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -63.56197109
---------------------------------------------------
free energy TOTEN = -63.56197109 eV
energy without entropy = -63.56197109
----------------------------------------- Iteration 1( 2) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -68.39344581
---------------------------------------------------
free energy TOTEN = -68.39344581 eV
energy without entropy = -68.39344581
----------------------------------------- Iteration 1( 3) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -68.43569681
---------------------------------------------------
free energy TOTEN = -68.43569681 eV
energy without entropy = -68.43569681
----------------------------------------- Iteration 1( 4) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -68.43866695
---------------------------------------------------
free energy TOTEN = -68.43866695 eV
energy without entropy = -68.43866695
----------------------------------------- Iteration 1( 5) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -68.43882748
---------------------------------------------------
free energy TOTEN = -68.43882748 eV
energy without entropy = -68.43882748
----------------------------------------- Iteration 1( 6) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -68.43884476
---------------------------------------------------
free energy TOTEN = -68.43884476 eV
energy without entropy = -68.43884476
----------------------------------------- Iteration 1( 7) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -68.43884671
---------------------------------------------------
free energy TOTEN = -68.43884671 eV
energy without entropy = -68.43884671
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 136.878 23.051 -56.213
dielectric tensor component 1 : 4.169 0.534 -1.302
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 2
LATTYP: Found a simple cubic cell.
ALAT = 19.8449387700
Lattice vectors:
A1 = ( 19.8449387700, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 19.8449387700, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 19.8449387700)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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
----------------------------------------- Iteration 2( 1) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -66.04765289
---------------------------------------------------
free energy TOTEN = -66.04765289 eV
energy without entropy = -66.04765289
----------------------------------------- Iteration 2( 2) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -70.04444704
---------------------------------------------------
free energy TOTEN = -70.04444704 eV
energy without entropy = -70.04444704
----------------------------------------- Iteration 2( 3) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -70.08009589
---------------------------------------------------
free energy TOTEN = -70.08009589 eV
energy without entropy = -70.08009589
----------------------------------------- Iteration 2( 4) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -70.08248078
---------------------------------------------------
free energy TOTEN = -70.08248078 eV
energy without entropy = -70.08248078
----------------------------------------- Iteration 2( 5) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -70.08261891
---------------------------------------------------
free energy TOTEN = -70.08261891 eV
energy without entropy = -70.08261891
----------------------------------------- Iteration 2( 6) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -70.08263271
---------------------------------------------------
free energy TOTEN = -70.08263271 eV
energy without entropy = -70.08263271
----------------------------------------- Iteration 2( 7) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -70.08263434
---------------------------------------------------
free energy TOTEN = -70.08263434 eV
energy without entropy = -70.08263434
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 23.051 140.165 -6.342
dielectric tensor component 2 : 0.534 4.245 -0.147
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 3
LATTYP: Found a simple cubic cell.
ALAT = 19.8449387700
Lattice vectors:
A1 = ( 19.8449387700, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 19.8449387700, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 19.8449387700)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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
----------------------------------------- Iteration 3( 1) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -43.42127562
---------------------------------------------------
free energy TOTEN = -43.42127562 eV
energy without entropy = -43.42127562
----------------------------------------- Iteration 3( 2) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -46.87811376
---------------------------------------------------
free energy TOTEN = -46.87811376 eV
energy without entropy = -46.87811376
----------------------------------------- Iteration 3( 3) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -46.90688600
---------------------------------------------------
free energy TOTEN = -46.90688600 eV
energy without entropy = -46.90688600
----------------------------------------- Iteration 3( 4) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -46.90872190
---------------------------------------------------
free energy TOTEN = -46.90872190 eV
energy without entropy = -46.90872190
----------------------------------------- Iteration 3( 5) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -46.90881998
---------------------------------------------------
free energy TOTEN = -46.90881998 eV
energy without entropy = -46.90881998
----------------------------------------- Iteration 3( 6) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -46.90882967
---------------------------------------------------
free energy TOTEN = -46.90882967 eV
energy without entropy = -46.90882967
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -56.213 -6.342 93.818
dielectric tensor component 3 : -1.302 -0.147 3.172
--------------------------------------------------------------------------------------------------------
LATTYP: Found a simple cubic cell.
ALAT = 19.8449387700
Lattice vectors:
A1 = ( 19.8449387700, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 19.8449387700, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 19.8449387700)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
------------------------------------------------------
4.169200 0.533722 -1.301520
0.533723 4.245318 -0.146842
-1.301526 -0.146841 3.172216
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 1
LATTYP: Found a simple cubic cell.
ALAT = 19.8449387700
Lattice vectors:
A1 = ( 19.8449387700, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 19.8449387700, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 19.8449387700)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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
----------------------------------------- Iteration 1( 1) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -63.56197109
---------------------------------------------------
free energy TOTEN = -63.56197109 eV
energy without entropy = -63.56197109
----------------------------------------- Iteration 1( 2) ---------------------------------------
Broyden mixing:
rms(total) = 0.16056E+01 rms(broyden)= 0.16024E+01
rms(prec ) = 0.18643E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -68.39344581
---------------------------------------------------
free energy TOTEN = -68.39344581 eV
energy without entropy = -68.39344581
----------------------------------------- Iteration 1( 3) ---------------------------------------
Broyden mixing:
rms(total) = 0.70424E+00 rms(broyden)= 0.70342E+00
rms(prec ) = 0.77984E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9603
0.9603
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -3.43874232
-V(xc)+E(xc) XCENC = 13.54613185
PAW double counting = 8.29945935 -8.31415743
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -55.27942354
---------------------------------------------------
free energy TOTEN = -45.18673208 eV
energy without entropy = -45.18673208
----------------------------------------- Iteration 1( 4) ---------------------------------------
Broyden mixing:
rms(total) = 0.37590E+00 rms(broyden)= 0.37578E+00
rms(prec ) = 0.42579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2846
0.8754 1.6938
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.89867754
-V(xc)+E(xc) XCENC = 24.34543464
PAW double counting = 12.98195809 -12.98617146
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -53.76047078
---------------------------------------------------
free energy TOTEN = -34.31792704 eV
energy without entropy = -34.31792704
----------------------------------------- Iteration 1( 5) ---------------------------------------
Broyden mixing:
rms(total) = 0.14784E+00 rms(broyden)= 0.14772E+00
rms(prec ) = 0.17282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3408
2.1632 1.0967 0.7624
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -7.10713662
-V(xc)+E(xc) XCENC = 40.72202547
PAW double counting = 19.08395460 -19.08614947
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -52.26775462
---------------------------------------------------
free energy TOTEN = -18.65506064 eV
energy without entropy = -18.65506064
----------------------------------------- Iteration 1( 6) ---------------------------------------
Broyden mixing:
rms(total) = 0.63351E-01 rms(broyden)= 0.63308E-01
rms(prec ) = 0.79451E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5466
2.1943 2.1943 0.7657 1.0322
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -8.08254434
-V(xc)+E(xc) XCENC = 49.26217605
PAW double counting = 20.43003868 -20.42771631
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -51.83137666
---------------------------------------------------
free energy TOTEN = -10.64942259 eV
energy without entropy = -10.64942259
----------------------------------------- Iteration 1( 7) ---------------------------------------
Broyden mixing:
rms(total) = 0.19931E-01 rms(broyden)= 0.19905E-01
rms(prec ) = 0.31563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5568
2.4063 2.4063 0.7622 1.1045 1.1045
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -8.31788601
-V(xc)+E(xc) XCENC = 52.05954867
PAW double counting = 18.73356607 -18.72935023
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -51.73498171
---------------------------------------------------
free energy TOTEN = -7.98910321 eV
energy without entropy = -7.98910321
----------------------------------------- Iteration 1( 8) ---------------------------------------
Broyden mixing:
rms(total) = 0.10679E-01 rms(broyden)= 0.10667E-01
rms(prec ) = 0.17483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6019
2.9944 2.3464 1.6121 1.0220 0.8724 0.7638
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -8.41064604
-V(xc)+E(xc) XCENC = 52.93501400
PAW double counting = 18.22933253 -18.22479819
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -51.66179648
---------------------------------------------------
free energy TOTEN = -7.13289417 eV
energy without entropy = -7.13289417
----------------------------------------- Iteration 1( 9) ---------------------------------------
Broyden mixing:
rms(total) = 0.57352E-02 rms(broyden)= 0.57269E-02
rms(prec ) = 0.90334E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6601
3.5104 2.4609 1.8979 1.0996 1.0996 0.7646 0.7876
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -8.45358580
-V(xc)+E(xc) XCENC = 53.13956131
PAW double counting = 18.00034263 -17.99586322
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -51.59555379
---------------------------------------------------
free energy TOTEN = -6.90509887 eV
energy without entropy = -6.90509887
----------------------------------------- Iteration 1( 10) ---------------------------------------
Broyden mixing:
rms(total) = 0.30933E-02 rms(broyden)= 0.30885E-02
rms(prec ) = 0.46310E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7521
4.1545 2.6391 2.1633 1.5598 0.9964 0.9964 0.7613 0.7457
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -8.46304151
-V(xc)+E(xc) XCENC = 53.05416248
PAW double counting = 18.00578557 -18.00143998
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -51.55477755
---------------------------------------------------
free energy TOTEN = -6.95931098 eV
energy without entropy = -6.95931098
----------------------------------------- Iteration 1( 11) ---------------------------------------
Broyden mixing:
rms(total) = 0.14025E-02 rms(broyden)= 0.14000E-02
rms(prec ) = 0.20864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7991
4.6569 2.6737 2.3990 1.6856 1.2514 1.0108 1.0108 0.7639 0.7396
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -8.46106002
-V(xc)+E(xc) XCENC = 52.97019388
PAW double counting = 18.08680542 -18.08249997
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -51.53587917
---------------------------------------------------
free energy TOTEN = -7.02243987 eV
energy without entropy = -7.02243987
----------------------------------------- Iteration 1( 12) ---------------------------------------
Broyden mixing:
rms(total) = 0.67572E-03 rms(broyden)= 0.67461E-03
rms(prec ) = 0.10271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8094
4.9921 2.9510 2.4210 1.8877 1.4321 1.0007 1.0007 0.9107 0.7660 0.7326
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -8.45862752
-V(xc)+E(xc) XCENC = 52.93431942
PAW double counting = 18.12359791 -18.11927429
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -51.53153000
---------------------------------------------------
free energy TOTEN = -7.05151448 eV
energy without entropy = -7.05151448
----------------------------------------- Iteration 1( 13) ---------------------------------------
Broyden mixing:
rms(total) = 0.37767E-03 rms(broyden)= 0.37728E-03
rms(prec ) = 0.57837E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8216
5.1825 3.2546 2.3215 2.2208 1.5349 1.1784 1.0243 1.0243 0.8049 0.7666
0.7252
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -8.45719282
-V(xc)+E(xc) XCENC = 52.91126995
PAW double counting = 18.12782537 -18.12349800
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -51.53073962
---------------------------------------------------
free energy TOTEN = -7.07233512 eV
energy without entropy = -7.07233512
----------------------------------------- Iteration 1( 14) ---------------------------------------
Broyden mixing:
rms(total) = 0.18972E-03 rms(broyden)= 0.18952E-03
rms(prec ) = 0.30226E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8451
5.3713 3.5552 2.5612 2.3458 1.7312 1.2736 1.0435 1.0435 1.0021 0.7665
0.7505 0.6967
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -8.45669760
-V(xc)+E(xc) XCENC = 52.90331734
PAW double counting = 18.12074155 -18.11641214
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -51.52927185
---------------------------------------------------
free energy TOTEN = -7.07832269 eV
energy without entropy = -7.07832269
----------------------------------------- Iteration 1( 15) ---------------------------------------
Broyden mixing:
rms(total) = 0.10232E-03 rms(broyden)= 0.10220E-03
rms(prec ) = 0.15829E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8849
5.5075 3.8695 2.8066 2.3496 1.9765 1.5901 1.0386 1.0386 1.0728 1.0690
0.7658 0.7433 0.6760
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -8.45696472
-V(xc)+E(xc) XCENC = 52.90639031
PAW double counting = 18.11568616 -18.11135442
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -51.53089590
---------------------------------------------------
free energy TOTEN = -7.07713858 eV
energy without entropy = -7.07713858
----------------------------------------- Iteration 1( 16) ---------------------------------------
Broyden mixing:
rms(total) = 0.57489E-04 rms(broyden)= 0.57411E-04
rms(prec ) = 0.81373E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8869
5.6534 4.1452 3.0020 2.4342 2.1562 1.6755 1.2035 1.0400 1.0400 1.0557
0.8611 0.7663 0.7367 0.6473
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -8.45725980
-V(xc)+E(xc) XCENC = 52.91015581
PAW double counting = 18.11409165 -18.10976091
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -51.53036319
---------------------------------------------------
free energy TOTEN = -7.07313643 eV
energy without entropy = -7.07313643
----------------------------------------- Iteration 1( 17) ---------------------------------------
Broyden mixing:
rms(total) = 0.30290E-04 rms(broyden)= 0.30247E-04
rms(prec ) = 0.43811E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8754
5.7580 4.3296 3.1456 2.5046 2.2145 1.7481 1.3958 1.1300 1.0094 1.0094
1.0309 0.7636 0.7563 0.7190 0.6163
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -8.45726055
-V(xc)+E(xc) XCENC = 52.91099519
PAW double counting = 18.11413513 -18.10980535
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -51.53324426
---------------------------------------------------
free energy TOTEN = -7.07517983 eV
energy without entropy = -7.07517983
----------------------------------------- Iteration 1( 18) ---------------------------------------
Broyden mixing:
rms(total) = 0.19492E-04 rms(broyden)= 0.19473E-04
rms(prec ) = 0.26841E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8844
5.8441 4.5315 3.2913 2.5666 2.2928 1.9347 1.6339 1.2446 1.0197 1.0197
1.0295 0.9690 0.7660 0.7418 0.6871 0.5783
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -8.45723590
-V(xc)+E(xc) XCENC = 52.91115679
PAW double counting = 18.11459383 -18.11026412
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -51.53209321
---------------------------------------------------
free energy TOTEN = -7.07384261 eV
energy without entropy = -7.07384261
----------------------------------------- Iteration 1( 19) ---------------------------------------
Broyden mixing:
rms(total) = 0.13368E-04 rms(broyden)= 0.13357E-04
rms(prec ) = 0.16686E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8837
5.9353 4.7214 3.4610 2.6817 2.3544 2.1237 1.7148 1.3013 1.1366 1.0206
1.0206 1.0156 0.8334 0.7664 0.7374 0.6658 0.5326
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -8.45722320
-V(xc)+E(xc) XCENC = 52.91107384
PAW double counting = 18.11491713 -18.11058754
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -51.53325474
---------------------------------------------------
free energy TOTEN = -7.07507451 eV
energy without entropy = -7.07507451
----------------------------------------- Iteration 1( 20) ---------------------------------------
Broyden mixing:
rms(total) = 0.98955E-05 rms(broyden)= 0.98865E-05
rms(prec ) = 0.11548E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8725
6.0011 4.8457 3.5893 2.7212 2.3192 2.3192 1.8329 1.4960 1.2387 1.0281
1.0281 0.9901 0.9733 0.7660 0.7444 0.7033 0.6292 0.4789
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -8.45721369
-V(xc)+E(xc) XCENC = 52.91094027
PAW double counting = 18.11490206 -18.11057266
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -51.53492280
---------------------------------------------------
free energy TOTEN = -7.07686682 eV
energy without entropy = -7.07686682
----------------------------------------- Iteration 1( 21) ---------------------------------------
Broyden mixing:
rms(total) = 0.85403E-05 rms(broyden)= 0.85342E-05
rms(prec ) = 0.94038E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8617
6.0680 4.9204 3.7278 2.7324 2.5266 2.5266 1.9454 1.6052 1.2626 1.0275
1.0275 1.0081 0.9727 0.7603 0.7416 0.7416 0.7049 0.6208 0.4519
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -8.45720701
-V(xc)+E(xc) XCENC = 52.91084180
PAW double counting = 18.11473599 -18.11040648
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -51.53633033
---------------------------------------------------
free energy TOTEN = -7.07836603 eV
energy without entropy = -7.07836603
----------------------------------------- Iteration 1( 22) ---------------------------------------
Broyden mixing:
rms(total) = 0.67051E-05 rms(broyden)= 0.66983E-05
rms(prec ) = 0.72146E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9083
6.2491 5.1688 4.3065 3.1350 2.8471 2.4294 2.0525 1.6546 1.2027 1.2027
1.0139 1.0139 0.9805 0.9805 0.7831 0.7686 0.7354 0.6648 0.5668 0.4090
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -8.45720042
-V(xc)+E(xc) XCENC = 52.91075512
PAW double counting = 18.11460317 -18.11027402
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -51.53640276
---------------------------------------------------
free energy TOTEN = -7.07851891 eV
energy without entropy = -7.07851891
----------------------------------------- Iteration 1( 23) ---------------------------------------
Broyden mixing:
rms(total) = 0.46753E-05 rms(broyden)= 0.46662E-05
rms(prec ) = 0.49886E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8943
6.2415 5.3826 4.4368 3.2130 2.9167 2.3456 2.1431 1.6648 1.4374 1.2444
1.0394 1.0394 1.0412 1.0412 0.8924 0.7663 0.7413 0.6920 0.6243 0.5065
0.3701
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -8.45719859
-V(xc)+E(xc) XCENC = 52.91073152
PAW double counting = 18.11450016 -18.11017026
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -51.53633612
---------------------------------------------------
free energy TOTEN = -7.07847329 eV
energy without entropy = -7.07847329
----------------------------------------- Iteration 1( 24) ---------------------------------------
Broyden mixing:
rms(total) = 0.41541E-05 rms(broyden)= 0.41460E-05
rms(prec ) = 0.44069E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8515
6.2869 5.4174 4.4644 3.2812 2.9015 2.3702 2.1626 1.6419 1.6419 1.2459
1.1133 1.0377 1.0377 1.0133 0.9126 0.7659 0.7418 0.6928 0.6270 0.5832
0.4627 0.3313
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -8.45719866
-V(xc)+E(xc) XCENC = 52.91075144
PAW double counting = 18.11450296 -18.11017346
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -51.53586561
---------------------------------------------------
free energy TOTEN = -7.07798334 eV
energy without entropy = -7.07798334
----------------------------------------- Iteration 1( 25) ---------------------------------------
Broyden mixing:
rms(total) = 0.38614E-05 rms(broyden)= 0.38552E-05
rms(prec ) = 0.40765E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8052
6.4192 5.4285 4.5727 3.3311 2.9360 2.3636 2.1989 1.6806 1.6806 1.2653
1.1245 1.0357 1.0357 1.0101 0.9114 0.7661 0.7409 0.6889 0.6069 0.5656
0.5163 0.3879 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -8.45719719
-V(xc)+E(xc) XCENC = 52.91074606
PAW double counting = 18.11450040 -18.11017054
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -51.53487899
---------------------------------------------------
free energy TOTEN = -7.07700027 eV
energy without entropy = -7.07700027
----------------------------------------- Iteration 1( 26) ---------------------------------------
Broyden mixing:
rms(total) = 0.37151E-05 rms(broyden)= 0.37105E-05
rms(prec ) = 0.39157E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7409
6.4715 5.4309 4.6058 3.3534 2.9237 2.3776 2.1917 1.6819 1.6819 1.2781
1.1179 1.0366 1.0366 1.0127 0.9101 0.7660 0.7411 0.6884 0.6096 0.5263
0.4724 0.1571 0.3646 0.3455
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -8.45719665
-V(xc)+E(xc) XCENC = 52.91074756
PAW double counting = 18.11449025 -18.11016027
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -51.53366766
---------------------------------------------------
free energy TOTEN = -7.07578678 eV
energy without entropy = -7.07578678
----------------------------------------- Iteration 1( 27) ---------------------------------------
Broyden mixing:
rms(total) = 0.40703E-05 rms(broyden)= 0.40659E-05
rms(prec ) = 0.43004E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6766
6.4577 5.4467 4.5971 3.3504 2.9303 2.3742 2.1920 1.6807 1.6807 1.2787
1.1120 1.0368 1.0368 1.0117 0.9070 0.7661 0.7409 0.6863 0.0961 0.5956
0.5310 0.5310 0.1319 0.4158 0.3274
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -8.45719619
-V(xc)+E(xc) XCENC = 52.91074478
PAW double counting = 18.11448754 -18.11015753
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -51.53442488
---------------------------------------------------
free energy TOTEN = -7.07654628 eV
energy without entropy = -7.07654628
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 113.101 26.894 -48.226
dielectric tensor component 1 : 3.619 0.623 -1.117
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
1.16995 -1.17313 0.99603 ( 0.05040 -0.04511 0.00516)
-1.17322 -0.63389 0.21864 ( -0.04511 0.02044 -0.04303)
0.99637 0.21889 -1.26264 ( 0.00516 -0.04303 -0.12072)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
0.00240 -0.00240 0.00204
-0.00241 -0.00130 0.00045
0.00204 0.00045 -0.00259
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
2.09570 5.95998 18.05429 -0.61770 -0.56994 0.51701 ( -0.09683 4.00000)
1.52650 6.72889 19.07163 -0.21697 -0.40564 0.11400 ( -0.09421 4.00000)
0.58301 6.15418 0.09482 -0.02715 -0.01875 -0.11039 ( -0.09136 4.00000)
1.72678 4.65272 17.81757 -0.05021 0.21675 -0.16094 ( -0.09417 4.00000)
0.80162 4.07508 18.67765 -0.27652 -0.01694 0.40401 ( -0.09152 4.00000)
0.24264 4.78464 19.76868 0.30232 0.13288 -0.27842 ( -0.09045 4.00000)
3.01536 6.76591 17.25680 1.25937 0.89519 -0.79192 ( -0.08532 4.00000)
2.05410 8.12331 18.88468 1.41951 0.16418 -1.24771 ( -0.08303 4.00000)
19.10430 3.97277 0.71401 0.03372 0.50782 -0.42221 ( -0.09054 4.00000)
17.87410 4.48391 1.19365 0.00129 -0.02317 0.03577 ( -0.09229 4.00000)
16.92903 3.57154 1.67350 -0.69024 0.11647 0.31114 ( -0.09501 4.00000)
19.34068 2.57820 0.78248 -0.08476 -0.43271 0.21512 ( -0.09195 4.00000)
18.35585 1.67422 1.18135 0.09805 -0.08800 -0.17727 ( -0.09322 4.00000)
17.14063 2.19380 1.61203 -0.77798 -0.46412 0.34236 ( -0.09581 4.00000)
15.91950 1.49607 2.04039 2.25001 -0.61661 -0.81929 ( -0.08498 4.00000)
15.59315 3.78571 2.28315 1.76459 0.55421 -0.67087 ( -0.08420 4.00000)
13.81018 2.25241 3.24932 1.24017 0.17620 -0.65798 ( -0.09229 4.00000)
12.98798 3.29639 3.69178 -0.34986 -0.06867 0.04925 ( -0.09519 4.00000)
11.79549 3.00639 4.34221 -0.10279 -0.09402 0.09314 ( -0.09334 4.00000)
13.33266 0.94981 3.44568 -0.27069 -0.01971 0.08283 ( -0.09392 4.00000)
12.11480 0.65447 4.08121 -0.10722 0.11845 0.00237 ( -0.08985 4.00000)
11.31741 1.70855 4.63864 0.17454 0.06540 -0.29713 ( -0.09077 4.00000)
10.06228 1.57679 5.45443 0.11291 0.02206 -0.15350 ( -0.09126 4.00000)
9.61527 2.58886 6.36407 -0.01040 -0.00080 0.06879 ( -0.09037 4.00000)
8.40671 2.41210 7.05705 -0.12811 -0.11754 -0.11070 ( -0.09300 4.00000)
9.26402 0.41164 5.39204 -0.13094 0.14015 -0.05313 ( -0.09336 4.00000)
8.07643 0.24964 6.10845 -0.15723 0.21070 0.07500 ( -0.09414 4.00000)
7.62214 1.26743 6.93181 -0.08268 -0.03598 -0.05093 ( -0.09365 4.00000)
10.35343 3.86416 6.69519 0.02834 -0.03685 -0.02220 ( -0.09833 4.00000)
11.77311 19.02937 4.02298 0.00340 0.02943 -0.03829 ( -0.09977 4.00000)
14.95808 19.84285 9.16765 -0.88848 -0.27016 0.52849 ( -0.09606 4.00000)
14.87750 18.45650 9.21501 -0.63482 0.10380 0.35097 ( -0.09450 4.00000)
13.79517 17.82651 9.83394 0.00795 0.07712 -0.08861 ( -0.09218 4.00000)
14.02454 0.81955 9.78947 0.17933 0.00124 -0.08642 ( -0.09381 4.00000)
12.97574 0.19506 10.44923 -0.43334 -0.49796 -0.02485 ( -0.09246 4.00000)
12.79643 18.63609 10.43320 0.32263 0.48824 0.05924 ( -0.09110 4.00000)
16.13308 0.41548 8.38726 2.03193 -0.94685 -1.12101 ( -0.08582 4.00000)
16.07011 17.92128 8.47103 1.82576 0.85566 -0.86037 ( -0.08340 4.00000)
11.52261 18.12396 11.00705 0.62613 0.07885 -0.11176 ( -0.09152 4.00000)
11.34732 16.82049 11.52494 -0.00976 -0.16704 -0.03141 ( -0.09275 4.00000)
10.14323 16.51283 12.15649 -0.16239 -0.24625 0.16687 ( -0.09577 4.00000)
10.41639 19.00161 11.03406 -0.69108 -0.02250 0.08789 ( -0.09179 4.00000)
9.22963 18.70002 11.70348 0.38230 0.16465 -0.09024 ( -0.09318 4.00000)
9.13238 17.46283 12.30814 -0.97763 -0.57050 0.62384 ( -0.09656 4.00000)
8.03941 16.88523 13.11524 1.78840 0.52187 -0.94618 ( -0.08486 4.00000)
9.64816 15.24262 12.72812 2.16180 -0.47656 -0.97954 ( -0.08446 4.00000)
7.57031 14.55738 14.02536 0.70598 0.70235 -0.58965 ( -0.09225 4.00000)
7.83173 13.19608 13.86938 -0.22548 -0.14766 0.03348 ( -0.09569 4.00000)
7.04706 12.25763 14.51643 -0.03228 -0.08296 -0.06242 ( -0.09394 4.00000)
6.50125 14.90089 14.86749 -0.37741 -0.16015 0.21560 ( -0.09350 4.00000)
5.69951 13.93940 15.51599 0.16268 -0.03099 -0.26614 ( -0.08972 4.00000)
5.93246 12.53312 15.34416 -0.02969 0.05674 0.04093 ( -0.09093 4.00000)
5.14829 11.38415 15.92252 0.22793 0.34510 -0.10618 ( -0.08985 4.00000)
5.42305 9.99609 15.65274 0.18477 -0.19070 -0.24327 ( -0.09000 4.00000)
4.67252 8.97860 16.25005 -0.26983 -0.17435 0.09396 ( -0.09452 4.00000)
4.05641 11.56660 16.81270 -0.20451 -0.10091 -0.02587 ( -0.09292 4.00000)
3.33626 10.54048 17.42196 -0.19090 -0.08075 0.00653 ( -0.09511 4.00000)
3.64105 9.20310 17.16360 0.44608 0.57695 -0.32470 ( -0.09311 4.00000)
6.52896 9.42306 14.79792 -0.10457 -0.00604 0.03797 ( -0.09839 4.00000)
4.61690 14.52882 16.38733 -0.04472 -0.00648 0.11391 ( -0.09816 4.00000)
13.03374 2.79134 18.89312 -0.68072 -0.64351 0.53230 ( -0.09726 4.00000)
12.38105 3.53808 0.02374 -0.15465 -0.39520 0.08408 ( -0.09473 4.00000)
11.45917 2.91740 0.87571 -0.06770 -0.01809 -0.06550 ( -0.09115 4.00000)
12.83672 1.43800 18.72442 0.01707 0.21085 -0.19118 ( -0.09445 4.00000)
11.93126 0.81613 19.57363 -0.32254 -0.04454 0.36710 ( -0.09183 4.00000)
11.22371 1.51371 0.73018 0.37939 0.14236 -0.23941 ( -0.09043 4.00000)
13.77226 3.67982 17.99599 1.05280 1.00773 -0.89072 ( -0.08489 4.00000)
12.81290 4.96744 19.65473 1.30666 0.25063 -1.10184 ( -0.08184 4.00000)
10.17656 0.72395 1.45327 0.12059 0.60428 -0.18564 ( -0.09064 4.00000)
9.02981 1.31287 2.02916 -0.00948 0.06245 -0.00530 ( -0.09295 4.00000)
8.02061 0.49799 2.52667 -0.64460 0.13282 0.40227 ( -0.09493 4.00000)
10.24483 19.14752 1.41688 -0.19909 -0.58508 0.29987 ( -0.09184 4.00000)
9.20096 18.33173 1.86884 0.16258 -0.00333 -0.21136 ( -0.09348 4.00000)
8.09344 18.95225 2.42839 -1.06294 -0.49501 0.33591 ( -0.09573 4.00000)
6.87130 18.35100 3.01715 2.38869 -0.70235 -0.94636 ( -0.08484 4.00000)
6.74510 0.84259 3.21726 1.90672 1.23730 -0.63291 ( -0.08359 4.00000)
4.76658 19.32383 4.05280 1.69298 0.08207 -0.81652 ( -0.09237 4.00000)
3.93745 0.60128 4.18405 -0.47710 0.04321 0.05556 ( -0.09532 4.00000)
2.67043 0.47198 4.72083 -0.06647 0.08577 0.14034 ( -0.09411 4.00000)
4.19679 18.08617 4.39205 -0.39682 -0.08526 0.10954 ( -0.09376 4.00000)
2.88206 17.94865 4.87036 -0.02890 0.14742 0.08808 ( -0.08989 4.00000)
2.07599 19.10683 5.15891 0.20608 -0.09262 -0.45102 ( -0.09045 4.00000)
0.74355 19.12454 5.85286 0.27952 0.04111 -0.10832 ( -0.09043 4.00000)
0.02070 0.47618 6.18836 -0.06184 0.07388 0.01215 ( -0.08974 4.00000)
18.64872 0.40683 6.87925 -0.39969 -0.01472 0.14698 ( -0.09406 4.00000)
0.10765 17.93317 6.30033 -0.17439 -0.00769 -0.02494 ( -0.09293 4.00000)
18.74016 17.86970 6.98138 -0.44482 0.08782 0.12578 ( -0.09480 4.00000)
18.04998 19.05006 7.28901 1.44637 -0.12643 -0.81109 ( -0.09217 4.00000)
0.42352 1.90872 5.90246 0.01993 0.00055 0.03991 ( -0.09807 4.00000)
2.41807 16.51939 4.96319 -0.04534 -0.00267 0.01780 ( -0.09904 4.00000)
5.94308 17.24278 10.16585 -0.89446 -0.26835 0.50695 ( -0.09596 4.00000)
5.81756 15.85744 10.13063 -0.72867 0.03807 0.33443 ( -0.09407 4.00000)
4.73841 15.22090 10.76521 0.07646 0.05997 -0.05197 ( -0.09151 4.00000)
5.00936 18.02798 10.81729 0.15512 -0.03209 -0.08677 ( -0.09397 4.00000)
3.92923 17.39940 11.42704 -0.41950 -0.45026 0.04713 ( -0.09189 4.00000)
3.73611 15.99187 11.43047 0.26167 0.40971 -0.03492 ( -0.08926 4.00000)
7.12965 17.68014 9.40198 1.96384 -0.32857 -1.12894 ( -0.08556 4.00000)
6.94935 15.35152 9.26321 1.84695 1.18546 -0.80373 ( -0.08282 4.00000)
2.48096 15.44297 12.08561 0.68969 0.11749 -0.29026 ( -0.08912 4.00000)
2.14939 14.06235 12.24462 -0.06908 -0.15191 -0.07922 ( -0.09155 4.00000)
0.97890 13.69676 12.92764 -0.23294 -0.26384 0.11564 ( -0.09446 4.00000)
1.52532 16.36786 12.58045 -0.61983 0.01653 0.28455 ( -0.09216 4.00000)
0.35220 16.00198 13.23146 0.28410 0.16386 -0.11751 ( -0.09381 4.00000)
0.10342 14.65336 13.42994 -0.95985 -0.62675 0.58418 ( -0.09567 4.00000)
18.81775 13.99361 14.13227 1.80456 0.73032 -0.91090 ( -0.08424 4.00000)
0.40134 12.35578 13.28745 2.11830 -0.28427 -1.01963 ( -0.08251 4.00000)
18.16111 11.56256 14.60986 0.75752 0.69994 -0.43052 ( -0.09057 4.00000)
18.47571 10.20123 14.49552 -0.30424 -0.05626 -0.01544 ( -0.09468 4.00000)
17.70810 9.21955 15.12193 -0.11151 -0.12077 -0.07237 ( -0.09278 4.00000)
16.98630 11.85210 15.33702 -0.34315 -0.22708 0.12930 ( -0.09285 4.00000)
16.18980 10.85068 15.93796 0.27941 -0.10835 -0.17577 ( -0.08985 4.00000)
16.53653 9.46391 15.87538 -0.06542 0.16337 -0.08263 ( -0.09029 4.00000)
15.78031 8.31512 16.53679 0.16009 0.25764 -0.04855 ( -0.08963 4.00000)
15.86005 6.95699 16.09640 0.06884 -0.13219 -0.30634 ( -0.08975 4.00000)
15.16748 5.94025 16.77360 -0.29151 -0.21714 0.12568 ( -0.09461 4.00000)
14.97271 8.47725 17.69708 -0.09077 -0.08655 -0.02411 ( -0.09207 4.00000)
14.28452 7.45589 18.36535 -0.23861 -0.10533 0.05366 ( -0.09419 4.00000)
14.36482 6.13185 17.90398 0.44760 0.69409 -0.40029 ( -0.09162 4.00000)
16.64871 6.41175 14.93097 -0.15749 0.05657 0.04851 ( -0.09931 4.00000)
14.96485 11.35979 16.65162 -0.03668 0.00189 0.09954 ( -0.09847 4.00000)
4.07515 18.84788 19.33149 -0.81278 -0.71063 0.57183 ( -0.09700 4.00000)
3.48538 19.61089 0.49046 -0.15537 -0.36612 0.04403 ( -0.09539 4.00000)
2.55867 19.04571 1.36427 -0.14590 -0.09449 -0.10059 ( -0.09228 4.00000)
3.77399 17.50879 19.15746 0.16279 0.28055 -0.18267 ( -0.09363 4.00000)
2.84715 16.93422 0.18164 -0.36119 -0.04715 0.45220 ( -0.09163 4.00000)
2.21710 17.67844 1.20319 0.48201 0.14325 -0.35880 ( -0.09117 4.00000)
4.88757 19.71771 18.47365 1.33683 1.13772 -0.87599 ( -0.08445 4.00000)
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7.30604 5.78321 11.60040 0.10824 0.04245 -0.04248 ( -0.02085 1.00000)
5.15817 4.71747 12.42032 0.02486 0.05982 0.02279 ( -0.02155 1.00000)
4.84462 0.22562 12.72659 0.10474 0.03226 0.04741 ( -0.02120 1.00000)
4.93231 4.07247 14.71505 0.12511 -0.10658 -0.00653 ( -0.02122 1.00000)
3.54298 3.17263 16.55616 0.21420 -0.06250 0.07763 ( -0.02109 1.00000)
1.09226 14.62888 16.62297 0.12023 0.04481 0.02819 ( -0.02173 1.00000)
2.35412 16.27929 15.48028 0.14316 0.02864 0.06006 ( -0.02134 1.00000)
0.65981 19.29712 17.99564 0.21778 0.14438 -0.00321 ( -0.02145 1.00000)
19.14414 11.45750 19.51252 0.19086 0.14436 -0.02100 ( -0.02132 1.00000)
17.68205 16.12382 19.66779 0.11393 0.10548 0.07127 ( -0.02177 1.00000)
16.45015 14.50674 1.02706 0.14644 0.09889 0.08181 ( -0.02140 1.00000)
1.04808 11.83382 18.46997 0.12647 0.06829 -0.07821 ( -0.02161 1.00000)
1.80777 13.43070 18.22397 -0.14843 -0.10637 -0.04064 ( -0.02141 1.00000)
0.68694 12.75765 17.00634 0.02433 0.05459 0.09178 ( -0.02131 1.00000)
17.87585 18.02110 18.96524 -0.00479 -0.01583 0.09198 ( -0.02110 1.00000)
19.23093 18.99778 19.54566 0.08270 -0.04356 0.01719 ( -0.02153 1.00000)
18.85468 17.45164 0.50385 0.04191 0.04955 0.09683 ( -0.02146 1.00000)
6.69566 1.16340 7.49342 -0.04036 -0.01935 0.12142 ( -0.02151 1.00000)
11.56557 3.18576 11.96850 0.50689 0.01751 0.05900 ( -0.02004 1.00000)
2.95540 8.09147 17.75659 -1.08489 -0.84101 0.86586 ( -0.24525 5.00000)
15.05239 2.50025 2.57938 -1.98601 -0.03695 0.94934 ( -0.24568 5.00000)
16.81608 19.06976 8.00643 -2.18927 0.21651 1.31905 ( -0.24504 5.00000)
8.38846 15.52337 13.35030 -1.63927 -0.51051 1.04008 ( -0.24561 5.00000)
13.71564 4.99697 18.52291 -0.90671 -0.97945 0.86082 ( -0.24391 5.00000)
6.06976 19.44312 3.48649 -2.51077 -0.14153 1.22896 ( -0.24486 5.00000)
7.76387 16.50960 8.90498 -2.01754 -0.13422 1.23344 ( -0.24310 5.00000)
19.01299 12.58022 14.01301 -1.62813 -0.68583 0.91415 ( -0.24215 5.00000)
4.85374 1.18304 19.03913 -1.01086 -1.06638 0.87551 ( -0.24469 5.00000)
16.86015 16.46690 4.20004 -2.40729 0.09199 1.11203 ( -0.24567 5.00000)
18.15533 13.07061 9.62762 -2.16116 -0.08597 1.33230 ( -0.24416 5.00000)
10.12599 9.02993 15.13205 -1.18092 -0.94708 0.98723 ( -0.24404 5.00000)
14.99774 17.04308 18.37286 -1.25646 -0.72661 1.05516 ( -0.24354 5.00000)
7.23318 12.81313 4.54386 -2.06291 -0.10987 1.27417 ( -0.24338 5.00000)
8.88652 9.73234 10.25291 -2.35423 0.02602 0.95758 ( -0.24545 5.00000)
0.59061 4.91196 14.38098 -1.20600 -1.00893 0.84054 ( -0.24437 5.00000)
6.53528 13.90691 0.14167 -1.48292 -0.72374 0.93748 ( -0.24179 5.00000)
17.89432 9.80985 5.37458 -2.03864 -0.04135 1.24000 ( -0.24250 5.00000)
19.08601 7.23664 10.57566 -2.56138 -0.10290 1.00006 ( -0.24472 5.00000)
11.61138 1.86969 15.50786 -0.93127 -0.88285 0.90108 ( -0.24311 5.00000)
16.89606 11.78823 1.10795 -1.42915 -0.86616 1.02379 ( -0.24483 5.00000)
8.35090 8.07095 6.09405 -2.13869 -0.11375 1.30729 ( -0.24568 5.00000)
10.55934 3.15298 11.82195 -1.32359 0.30858 0.17931 ( -0.25056 5.00000)
2.34865 19.02603 16.04002 -0.92092 -0.79005 0.96074 ( -0.24707 5.00000)
1.78312 9.11662 19.53558 -0.65021 0.13485 0.42217 ( -0.62924 6.00000)
3.71581 6.34669 16.33023 -0.99237 -0.09862 0.57541 ( -0.62796 6.00000)
15.03761 4.86062 2.49168 -0.95143 0.15165 0.27375 ( -0.63111 6.00000)
15.66509 0.30507 1.90740 -0.90608 0.07493 0.27081 ( -0.62516 6.00000)
16.36739 16.75643 8.29133 -0.84065 -0.11490 0.23781 ( -0.62849 6.00000)
16.42576 1.57203 8.12233 -0.95986 0.08991 0.39487 ( -0.62909 6.00000)
10.20705 14.15526 12.64878 -1.11855 0.45546 0.15207 ( -0.62824 6.00000)
7.03381 17.45551 13.52100 -1.36304 0.16057 0.47106 ( -0.62710 6.00000)
12.47219 5.95132 0.44938 -0.60542 0.11013 0.40939 ( -0.63080 6.00000)
14.30610 3.31081 16.94232 -1.09522 -0.13464 0.60146 ( -0.62916 6.00000)
6.34534 1.95905 3.51769 -0.93248 -0.22928 0.13368 ( -0.62606 6.00000)
6.59834 17.16279 3.08669 -0.97907 -0.02606 0.31185 ( -0.62734 6.00000)
7.13697 14.21702 8.88272 -0.76776 -0.30247 0.22366 ( -0.62709 6.00000)
7.47276 18.84248 9.22732 -1.00117 -0.36229 0.40034 ( -0.63005 6.00000)
0.89597 11.26571 13.03431 -1.04340 0.39065 0.30331 ( -0.62859 6.00000)
17.89877 14.54998 14.72180 -1.31109 0.08611 0.58543 ( -0.62652 6.00000)
3.56318 2.16480 0.92528 -0.76304 0.13021 0.37834 ( -0.62756 6.00000)
5.45435 19.36489 17.43371 -1.12245 -0.18192 0.60990 ( -0.62750 6.00000)
17.30851 18.78867 3.96352 -0.87638 -0.17502 0.19275 ( -0.62730 6.00000)
17.30327 14.13926 4.21129 -0.93730 0.10037 0.28397 ( -0.62788 6.00000)
17.28336 10.88884 9.34773 -0.82526 -0.38129 0.12218 ( -0.62938 6.00000)
18.25532 15.31875 10.39458 -1.12811 -0.18284 0.25398 ( -0.62947 6.00000)
11.11888 7.98484 13.24438 -0.81837 0.10838 0.40637 ( -0.62733 6.00000)
9.56309 10.77790 16.63291 -1.07013 -0.11089 0.66321 ( -0.62735 6.00000)
13.70382 18.28381 0.09278 -0.90788 0.36088 0.47221 ( -0.62810 6.00000)
15.58580 15.17092 17.03952 -0.97284 -0.02482 0.63043 ( -0.62641 6.00000)
7.99851 15.03668 4.87422 -0.79150 -0.37768 0.10422 ( -0.62770 6.00000)
7.35015 10.53821 3.87697 -0.98369 -0.01950 0.25245 ( -0.62910 6.00000)
8.44964 7.41095 10.38080 -0.82033 -0.26313 0.24956 ( -0.62853 6.00000)
8.48528 12.05990 10.42625 -0.96690 0.02429 0.28672 ( -0.62844 6.00000)
1.99080 3.97285 12.72385 -0.80717 0.23558 0.43334 ( -0.62810 6.00000)
19.65950 6.57392 15.91682 -1.33099 -0.07843 0.73464 ( -0.62780 6.00000)
4.91221 15.17780 1.33284 -0.95748 0.30932 0.31979 ( -0.62811 6.00000)
7.61765 11.96036 19.17125 -1.20731 0.03120 0.54309 ( -0.62570 6.00000)
18.53116 12.08730 5.47258 -0.78117 -0.33591 0.13161 ( -0.62721 6.00000)
18.06701 7.50564 4.83302 -0.92751 -0.03211 0.30406 ( -0.62849 6.00000)
18.67278 4.92494 10.23667 -0.88335 -0.21026 0.18237 ( -0.62688 6.00000)
18.71002 9.44306 11.34851 -1.00643 0.01426 0.27299 ( -0.62890 6.00000)
13.20466 0.91558 14.02353 -0.81713 0.22322 0.34583 ( -0.62933 6.00000)
10.76948 3.59859 16.91632 -1.02180 -0.15754 0.46590 ( -0.62850 6.00000)
15.38517 13.09656 2.38521 -0.86863 0.25623 0.32398 ( -0.62717 6.00000)
17.86552 9.83239 0.16613 -1.14761 -0.00213 0.62051 ( -0.62645 6.00000)
9.25993 10.19071 6.59523 -0.82971 -0.22225 0.04794 ( -0.62804 6.00000)
8.00750 6.05161 4.90966 -1.02053 -0.12703 0.35044 ( -0.62840 6.00000)
10.19795 1.14889 12.93646 -0.97362 0.51200 -0.18983 ( -0.62967 6.00000)
10.30893 5.40695 11.26794 -0.91168 -0.18874 0.10902 ( -0.62277 6.00000)
3.42848 17.86789 14.30204 -0.61488 0.18158 0.47469 ( -0.62817 6.00000)
1.85102 1.00300 17.49522 -0.85264 -0.08887 0.54208 ( -0.62848 6.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 1.37148 0.07707 0.24386
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 2
LATTYP: Found a simple cubic cell.
ALAT = 19.8449387700
Lattice vectors:
A1 = ( 19.8449387700, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 19.8449387700, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 19.8449387700)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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
----------------------------------------- Iteration 2( 1) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -66.04765289
---------------------------------------------------
free energy TOTEN = -66.04765289 eV
energy without entropy = -66.04765289
----------------------------------------- Iteration 2( 2) ---------------------------------------
Broyden mixing:
rms(total) = 0.20688E+01 rms(broyden)= 0.20640E+01
rms(prec ) = 0.24647E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -70.04444704
---------------------------------------------------
free energy TOTEN = -70.04444704 eV
energy without entropy = -70.04444704
----------------------------------------- Iteration 2( 3) ---------------------------------------
Broyden mixing:
rms(total) = 0.95549E+00 rms(broyden)= 0.95323E+00
rms(prec ) = 0.10768E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7898
0.7898
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -5.71640061
-V(xc)+E(xc) XCENC = 18.32951704
PAW double counting = 13.48333890 -13.55084269
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -46.79848046
---------------------------------------------------
free energy TOTEN = -34.25286783 eV
energy without entropy = -34.25286783
----------------------------------------- Iteration 2( 4) ---------------------------------------
Broyden mixing:
rms(total) = 0.43820E+00 rms(broyden)= 0.43801E+00
rms(prec ) = 0.54727E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1701
0.8231 1.5171
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -6.41268518
-V(xc)+E(xc) XCENC = 24.97857402
PAW double counting = 14.82136330 -14.85245442
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -44.67291420
---------------------------------------------------
free energy TOTEN = -26.13811648 eV
energy without entropy = -26.13811648
----------------------------------------- Iteration 2( 5) ---------------------------------------
Broyden mixing:
rms(total) = 0.17458E+00 rms(broyden)= 0.17435E+00
rms(prec ) = 0.24288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2533
1.8564 1.1488 0.7547
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -9.43615049
-V(xc)+E(xc) XCENC = 42.12251977
PAW double counting = 19.15756301 -19.18796895
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -41.60832197
---------------------------------------------------
free energy TOTEN = -8.95235864 eV
energy without entropy = -8.95235864
----------------------------------------- Iteration 2( 6) ---------------------------------------
Broyden mixing:
rms(total) = 0.96395E-01 rms(broyden)= 0.96276E-01
rms(prec ) = 0.13809E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5411
2.1984 2.1984 0.7833 0.9842
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -10.96110774
-V(xc)+E(xc) XCENC = 51.01855628
PAW double counting = 18.49114862 -18.51522813
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -40.56511337
---------------------------------------------------
free energy TOTEN = -0.53174434 eV
energy without entropy = -0.53174434
----------------------------------------- Iteration 2( 7) ---------------------------------------
Broyden mixing:
rms(total) = 0.31969E-01 rms(broyden)= 0.31884E-01
rms(prec ) = 0.55791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5848
2.4981 2.4981 0.7773 1.0753 1.0753
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -11.62756877
-V(xc)+E(xc) XCENC = 54.49887829
PAW double counting = 15.00997256 -15.02890643
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -40.24589611
---------------------------------------------------
free energy TOTEN = 2.60647955 eV
energy without entropy = 2.60647955
----------------------------------------- Iteration 2( 8) ---------------------------------------
Broyden mixing:
rms(total) = 0.19820E-01 rms(broyden)= 0.19779E-01
rms(prec ) = 0.30305E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5997
3.1159 2.3677 1.5099 1.0173 0.7936 0.7936
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -11.89539348
-V(xc)+E(xc) XCENC = 55.61021613
PAW double counting = 14.20753726 -14.22586830
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -40.17659146
---------------------------------------------------
free energy TOTEN = 3.51990016 eV
energy without entropy = 3.51990016
----------------------------------------- Iteration 2( 9) ---------------------------------------
Broyden mixing:
rms(total) = 0.11442E-01 rms(broyden)= 0.11428E-01
rms(prec ) = 0.17154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7807
4.0982 2.6231 2.0030 1.1850 1.0292 0.7688 0.7574
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -11.95324752
-V(xc)+E(xc) XCENC = 55.47776360
PAW double counting = 14.06072207 -14.07927538
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -40.19506208
---------------------------------------------------
free energy TOTEN = 3.31090069 eV
energy without entropy = 3.31090069
----------------------------------------- Iteration 2( 10) ---------------------------------------
Broyden mixing:
rms(total) = 0.44690E-02 rms(broyden)= 0.44580E-02
rms(prec ) = 0.66414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7723
4.5164 2.6999 2.1307 1.3555 0.9832 0.9832 0.7761 0.7334
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -11.96679580
-V(xc)+E(xc) XCENC = 55.08281044
PAW double counting = 14.16323911 -14.18220192
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -40.25381374
---------------------------------------------------
free energy TOTEN = 2.84323809 eV
energy without entropy = 2.84323809
----------------------------------------- Iteration 2( 11) ---------------------------------------
Broyden mixing:
rms(total) = 0.26189E-02 rms(broyden)= 0.26157E-02
rms(prec ) = 0.39097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8570
5.0122 2.8763 2.3010 1.8212 1.2456 0.9731 0.9731 0.7798 0.7305
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -11.97269579
-V(xc)+E(xc) XCENC = 55.01989224
PAW double counting = 14.24071118 -14.25970970
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -40.26552927
---------------------------------------------------
free energy TOTEN = 2.76266866 eV
energy without entropy = 2.76266866
----------------------------------------- Iteration 2( 12) ---------------------------------------
Broyden mixing:
rms(total) = 0.10508E-02 rms(broyden)= 0.10492E-02
rms(prec ) = 0.16796E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8552
5.2220 3.2141 2.4142 2.0627 1.2571 0.9783 0.9783 0.9147 0.7826 0.7277
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -11.96576798
-V(xc)+E(xc) XCENC = 54.92206174
PAW double counting = 14.28781982 -14.30674527
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -40.28658635
---------------------------------------------------
free energy TOTEN = 2.65078196 eV
energy without entropy = 2.65078196
----------------------------------------- Iteration 2( 13) ---------------------------------------
Broyden mixing:
rms(total) = 0.61854E-03 rms(broyden)= 0.61786E-03
rms(prec ) = 0.96718E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8573
5.2835 3.4883 2.4641 2.2042 1.4101 1.2989 0.9988 0.9988 0.7259 0.7791
0.7791
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -11.96436105
-V(xc)+E(xc) XCENC = 54.89787923
PAW double counting = 14.28874282 -14.30765039
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -40.28782834
---------------------------------------------------
free energy TOTEN = 2.62678226 eV
energy without entropy = 2.62678226
----------------------------------------- Iteration 2( 14) ---------------------------------------
Broyden mixing:
rms(total) = 0.32314E-03 rms(broyden)= 0.32276E-03
rms(prec ) = 0.50583E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8893
5.5416 3.8074 2.7168 2.3136 1.8772 1.2234 1.0161 1.0161 0.9313 0.7807
0.7412 0.7063
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -11.96434648
-V(xc)+E(xc) XCENC = 54.89614488
PAW double counting = 14.27605508 -14.29495848
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -40.28552660
---------------------------------------------------
free energy TOTEN = 2.62736840 eV
energy without entropy = 2.62736840
----------------------------------------- Iteration 2( 15) ---------------------------------------
Broyden mixing:
rms(total) = 0.16644E-03 rms(broyden)= 0.16618E-03
rms(prec ) = 0.25404E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8985
5.6178 4.0279 2.9535 2.3311 2.0348 1.3460 1.2125 1.0083 1.0083 0.9517
0.7810 0.7324 0.6756
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -11.96439250
-V(xc)+E(xc) XCENC = 54.89878298
PAW double counting = 14.26835720 -14.28725976
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -40.29844131
---------------------------------------------------
free energy TOTEN = 2.61704662 eV
energy without entropy = 2.61704662
----------------------------------------- Iteration 2( 16) ---------------------------------------
Broyden mixing:
rms(total) = 0.10387E-03 rms(broyden)= 0.10373E-03
rms(prec ) = 0.14611E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9189
5.7321 4.3866 3.1226 2.5024 2.1244 1.7210 1.1762 1.0553 1.0553 0.9488
0.8942 0.7819 0.7289 0.6355
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -11.96470047
-V(xc)+E(xc) XCENC = 54.90346384
PAW double counting = 14.26795041 -14.28685496
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -40.27944459
---------------------------------------------------
free energy TOTEN = 2.64041424 eV
energy without entropy = 2.64041424
----------------------------------------- Iteration 2( 17) ---------------------------------------
Broyden mixing:
rms(total) = 0.58090E-04 rms(broyden)= 0.57976E-04
rms(prec ) = 0.80735E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9038
5.8270 4.6002 3.2447 2.6199 2.1779 1.8887 1.1881 1.1881 0.9760 0.9760
0.9778 0.7836 0.7836 0.7257 0.6001
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -11.96463727
-V(xc)+E(xc) XCENC = 54.90452027
PAW double counting = 14.26900746 -14.28791395
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -40.26801777
---------------------------------------------------
free energy TOTEN = 2.65295875 eV
energy without entropy = 2.65295875
----------------------------------------- Iteration 2( 18) ---------------------------------------
Broyden mixing:
rms(total) = 0.37027E-04 rms(broyden)= 0.36958E-04
rms(prec ) = 0.51484E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9088
5.9076 4.7678 3.4272 2.7237 2.2745 2.0209 1.5039 1.1907 1.0207 1.0207
1.0009 0.9418 0.7813 0.7326 0.6861 0.5412
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -11.96458730
-V(xc)+E(xc) XCENC = 54.90466520
PAW double counting = 14.26977696 -14.28868389
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -40.27279836
---------------------------------------------------
free energy TOTEN = 2.64837262 eV
energy without entropy = 2.64837262
----------------------------------------- Iteration 2( 19) ---------------------------------------
Broyden mixing:
rms(total) = 0.26377E-04 rms(broyden)= 0.26319E-04
rms(prec ) = 0.33687E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8981
5.9546 4.8915 3.5983 2.7754 2.3557 2.1032 1.7945 1.1747 1.1747 0.9922
0.9922 0.9604 0.8388 0.7824 0.7294 0.6538 0.4955
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -11.96454717
-V(xc)+E(xc) XCENC = 54.90447444
PAW double counting = 14.27011872 -14.28902580
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -40.27472276
---------------------------------------------------
free energy TOTEN = 2.64629742 eV
energy without entropy = 2.64629742
----------------------------------------- Iteration 2( 20) ---------------------------------------
Broyden mixing:
rms(total) = 0.21470E-04 rms(broyden)= 0.21418E-04
rms(prec ) = 0.25369E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8947
5.9968 5.0223 3.7819 2.8968 2.3550 2.3550 1.9328 1.2541 1.2541 1.0323
1.0323 0.9873 0.9008 0.7809 0.7396 0.7168 0.6159 0.4505
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -11.96453668
-V(xc)+E(xc) XCENC = 54.90428934
PAW double counting = 14.26994090 -14.28884773
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -40.29656431
---------------------------------------------------
free energy TOTEN = 2.62428152 eV
energy without entropy = 2.62428152
----------------------------------------- Iteration 2( 21) ---------------------------------------
Broyden mixing:
rms(total) = 0.16755E-04 rms(broyden)= 0.16697E-04
rms(prec ) = 0.19016E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8759
6.0420 5.1007 3.9863 3.0199 2.4589 2.4589 1.9699 1.4406 1.2096 1.0411
1.0411 1.0097 0.8638 0.8638 0.7818 0.7300 0.6683 0.5522 0.4031
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -11.96451707
-V(xc)+E(xc) XCENC = 54.90406580
PAW double counting = 14.26971392 -14.28862178
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -40.31977550
---------------------------------------------------
free energy TOTEN = 2.60086537 eV
energy without entropy = 2.60086537
----------------------------------------- Iteration 2( 22) ---------------------------------------
Broyden mixing:
rms(total) = 0.14745E-04 rms(broyden)= 0.14694E-04
rms(prec ) = 0.16082E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8355
6.0927 5.1384 4.1404 3.0006 2.6819 2.4007 2.0001 1.5013 1.2085 1.0383
1.0383 1.0192 0.8572 0.8572 0.7800 0.7304 0.6915 0.6564 0.5190 0.3582
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -11.96450231
-V(xc)+E(xc) XCENC = 54.90395027
PAW double counting = 14.26956914 -14.28847641
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -40.31906878
---------------------------------------------------
free energy TOTEN = 2.60147191 eV
energy without entropy = 2.60147191
----------------------------------------- Iteration 2( 23) ---------------------------------------
Broyden mixing:
rms(total) = 0.14036E-04 rms(broyden)= 0.13989E-04
rms(prec ) = 0.15104E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7642
6.1094 5.1500 4.1699 3.0230 2.6955 2.4234 2.0025 1.5140 1.2082 1.0423
1.0423 1.0162 0.8377 0.8377 0.7795 0.7293 0.6830 0.6830 0.5411 0.3827
0.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -11.96450089
-V(xc)+E(xc) XCENC = 54.90397603
PAW double counting = 14.26948868 -14.28839589
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -40.29997518
---------------------------------------------------
free energy TOTEN = 2.62059275 eV
energy without entropy = 2.62059275
----------------------------------------- Iteration 2( 24) ---------------------------------------
Broyden mixing:
rms(total) = 0.15614E-04 rms(broyden)= 0.15577E-04
rms(prec ) = 0.16517E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7181
6.0815 5.1516 4.1425 3.0276 2.6967 2.3874 2.0054 0.6273 1.5346 1.2161
1.0387 1.0287 1.0287 0.8735 0.8735 0.7803 0.7317 0.7044 0.6709 0.5527
0.4136 0.2300
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -11.96449502
-V(xc)+E(xc) XCENC = 54.90393931
PAW double counting = 14.26944596 -14.28835359
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -40.31190862
---------------------------------------------------
free energy TOTEN = 2.60862804 eV
energy without entropy = 2.60862804
----------------------------------------- Iteration 2( 25) ---------------------------------------
Broyden mixing:
rms(total) = 0.19996E-04 rms(broyden)= 0.19970E-04
rms(prec ) = 0.21070E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6638
6.0257 5.2641 4.1363 3.1158 2.6351 2.3130 1.9902 1.5150 1.2667 0.4224
0.4224 1.0223 1.0223 1.0366 0.8974 0.8974 0.8108 0.7812 0.7303 0.6701
0.5610 0.4446 0.2881
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -11.96449737
-V(xc)+E(xc) XCENC = 54.90394939
PAW double counting = 14.26946231 -14.28837007
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -40.30715071
---------------------------------------------------
free energy TOTEN = 2.61339355 eV
energy without entropy = 2.61339355
----------------------------------------- Iteration 2( 26) ---------------------------------------
Broyden mixing:
rms(total) = 0.24345E-04 rms(broyden)= 0.24325E-04
rms(prec ) = 0.25536E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6115
6.0060 5.2757 4.1490 3.1091 2.6860 2.2703 2.0090 1.5358 0.4526 1.2733
1.0242 1.0242 1.0347 0.8898 0.8539 0.8539 0.7808 0.7324 0.6756 0.3589
0.3589 0.5687 0.4549 0.2983
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -11.96449957
-V(xc)+E(xc) XCENC = 54.90396461
PAW double counting = 14.26950402 -14.28841118
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -40.31168163
---------------------------------------------------
free energy TOTEN = 2.60887624 eV
energy without entropy = 2.60887624
----------------------------------------- Iteration 2( 27) ---------------------------------------
Broyden mixing:
rms(total) = 0.26759E-04 rms(broyden)= 0.26742E-04
rms(prec ) = 0.28059E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5534
5.9915 5.2876 4.1137 3.1441 2.6232 2.2947 1.9873 1.5413 1.2716 0.3693
0.3693 1.0283 1.0283 1.0246 0.8990 0.8343 0.8343 0.7784 0.7330 0.6777
0.5790 0.4676 0.3242 0.3242 0.3082
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -11.96450214
-V(xc)+E(xc) XCENC = 54.90398739
PAW double counting = 14.26949564 -14.28840228
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -40.29738549
---------------------------------------------------
free energy TOTEN = 2.62319312 eV
energy without entropy = 2.62319312
----------------------------------------- Iteration 2( 28) ---------------------------------------
Broyden mixing:
rms(total) = 0.29655E-04 rms(broyden)= 0.29640E-04
rms(prec ) = 0.31041E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5021
5.9758 5.2978 4.0844 3.1551 2.5930 2.3051 1.9860 1.5474 1.2648 1.0312
1.0312 1.0273 0.8999 0.8368 0.8368 0.7808 0.7320 0.6764 0.4330 0.4330
0.1725 0.5666 0.4626 0.3066 0.3066 0.3109
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -11.96450024
-V(xc)+E(xc) XCENC = 54.90396952
PAW double counting = 14.26950309 -14.28841013
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -40.29069812
---------------------------------------------------
free energy TOTEN = 2.62986413 eV
energy without entropy = 2.62986413
----------------------------------------- Iteration 2( 29) ---------------------------------------
Broyden mixing:
rms(total) = 0.32158E-04 rms(broyden)= 0.32144E-04
rms(prec ) = 0.33728E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4456
5.9750 5.2940 4.0840 3.1475 2.6024 2.2964 1.9869 1.5434 1.2680 1.0308
1.0308 1.0249 0.9038 0.8356 0.8356 0.7806 0.7321 0.6783 0.3618 0.3618
0.5695 0.4635 0.2043 0.1231 0.2927 0.2927 0.3122
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -11.96450004
-V(xc)+E(xc) XCENC = 54.90396806
PAW double counting = 14.26950868 -14.28841620
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -40.32310836
---------------------------------------------------
free energy TOTEN = 2.59745214 eV
energy without entropy = 2.59745214
----------------------------------------- Iteration 2( 30) ---------------------------------------
Broyden mixing:
rms(total) = 0.33953E-04 rms(broyden)= 0.33940E-04
rms(prec ) = 0.35622E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3933
5.9737 5.2941 4.0863 3.1441 2.6100 2.2916 1.9884 1.5443 1.2682 1.0303
1.0303 1.0244 0.9075 0.8327 0.8327 0.7806 0.7322 0.6780 0.5690 0.3343
0.3343 0.4639 0.1650 0.1650 0.0443 0.2869 0.2869 0.3125
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -11.96450053
-V(xc)+E(xc) XCENC = 54.90397244
PAW double counting = 14.26950959 -14.28841681
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -40.30810321
---------------------------------------------------
free energy TOTEN = 2.61246148 eV
energy without entropy = 2.61246148
----------------------------------------- Iteration 2( 31) ---------------------------------------
Broyden mixing:
rms(total) = 0.35444E-04 rms(broyden)= 0.35431E-04
rms(prec ) = 0.37289E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3472
5.9740 5.2969 4.0890 3.1444 2.6127 2.2926 1.9869 1.5435 1.2706 1.0281
1.0281 1.0227 0.9111 0.8355 0.8355 0.7805 0.7320 0.6776 0.5679 0.4625
0.3384 0.3384 0.2853 0.2853 0.1811 0.0890 0.0890 0.0589 0.3120
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -11.96450095
-V(xc)+E(xc) XCENC = 54.90397645
PAW double counting = 14.26950897 -14.28841676
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -40.29670500
---------------------------------------------------
free energy TOTEN = 2.62386270 eV
energy without entropy = 2.62386270
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 26.893 94.347 -13.311
dielectric tensor component 2 : 0.623 3.184 -0.308
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
-1.34834 -1.80875 1.25599 ( -0.06827 -0.00304 -0.01449)
-1.80894 1.72808 -1.89805 ( -0.00304 0.05635 -0.03033)
1.25603 -1.89801 -1.78289 ( -0.01449 -0.03033 -0.04060)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
-0.00276 -0.00371 0.00257
-0.00371 0.00354 -0.00389
0.00257 -0.00389 -0.00365
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
2.09570 5.95998 18.05429 -0.39463 -0.31823 0.35842 ( -0.09683 4.00000)
1.52650 6.72889 19.07163 -0.45896 -0.95919 0.13293 ( -0.09421 4.00000)
0.58301 6.15418 0.09482 0.00132 0.20446 -0.01657 ( -0.09136 4.00000)
1.72678 4.65272 17.81757 -0.02042 0.03562 0.18461 ( -0.09417 4.00000)
0.80162 4.07508 18.67765 -0.08020 -0.07723 0.25010 ( -0.09152 4.00000)
0.24264 4.78464 19.76868 0.22671 -0.05357 -0.27261 ( -0.09045 4.00000)
3.01536 6.76591 17.25680 0.06033 2.81116 0.79363 ( -0.08532 4.00000)
2.05410 8.12331 18.88468 0.40108 2.43481 0.47338 ( -0.08303 4.00000)
19.10430 3.97277 0.71401 0.22171 0.25573 -0.38688 ( -0.09054 4.00000)
17.87410 4.48391 1.19365 -0.18714 0.10206 0.07017 ( -0.09229 4.00000)
16.92903 3.57154 1.67350 0.19735 -0.04205 -0.04249 ( -0.09501 4.00000)
19.34068 2.57820 0.78248 -0.12043 -0.34619 0.23425 ( -0.09195 4.00000)
18.35585 1.67422 1.18135 0.15532 0.25983 -0.14588 ( -0.09322 4.00000)
17.14063 2.19380 1.61203 -0.64647 -0.39540 0.25651 ( -0.09581 4.00000)
15.91950 1.49607 2.04039 0.43605 2.12839 0.04357 ( -0.08498 4.00000)
15.59315 3.78571 2.28315 -0.08264 2.66789 -0.02609 ( -0.08420 4.00000)
13.81018 2.25241 3.24932 0.31631 0.16329 -0.19177 ( -0.09229 4.00000)
12.98798 3.29639 3.69178 -0.02706 -0.12490 -0.02903 ( -0.09519 4.00000)
11.79549 3.00639 4.34221 -0.03613 0.06449 0.07039 ( -0.09334 4.00000)
13.33266 0.94981 3.44568 -0.12190 -0.18985 0.13180 ( -0.09392 4.00000)
12.11480 0.65447 4.08121 0.21325 0.43275 0.08213 ( -0.08985 4.00000)
11.31741 1.70855 4.63864 0.00409 -0.11356 -0.11288 ( -0.09077 4.00000)
10.06228 1.57679 5.45443 -0.03358 -0.05018 -0.04450 ( -0.09126 4.00000)
9.61527 2.58886 6.36407 0.25850 0.29172 0.10168 ( -0.09037 4.00000)
8.40671 2.41210 7.05705 -0.15100 -0.00072 0.25164 ( -0.09300 4.00000)
9.26402 0.41164 5.39204 0.05512 -0.09173 -0.03380 ( -0.09336 4.00000)
8.07643 0.24964 6.10845 0.03777 0.00569 0.05343 ( -0.09414 4.00000)
7.62214 1.26743 6.93181 0.05501 -0.03473 0.04998 ( -0.09365 4.00000)
10.35343 3.86416 6.69519 -0.08285 -0.09076 -0.03280 ( -0.09833 4.00000)
11.77311 19.02937 4.02298 -0.09657 -0.16867 0.17048 ( -0.09977 4.00000)
14.95808 19.84285 9.16765 -0.43970 -0.13447 0.27169 ( -0.09606 4.00000)
14.87750 18.45650 9.21501 0.20318 -0.13425 -0.11980 ( -0.09450 4.00000)
13.79517 17.82651 9.83394 -0.06893 0.11226 0.11123 ( -0.09218 4.00000)
14.02454 0.81955 9.78947 0.17374 0.22661 -0.11800 ( -0.09381 4.00000)
12.97574 0.19506 10.44923 -0.27485 -0.17663 0.07675 ( -0.09246 4.00000)
12.79643 18.63609 10.43320 0.27005 0.08472 -0.06256 ( -0.09110 4.00000)
16.13308 0.41548 8.38726 0.25419 2.06415 -0.22858 ( -0.08582 4.00000)
16.07011 17.92128 8.47103 0.09149 2.10319 -0.03654 ( -0.08340 4.00000)
11.52261 18.12396 11.00705 0.23294 -0.10177 0.03041 ( -0.09152 4.00000)
11.34732 16.82049 11.52494 -0.03315 0.09130 -0.01987 ( -0.09275 4.00000)
10.14323 16.51283 12.15649 -0.24269 -0.73920 0.40263 ( -0.09577 4.00000)
10.41639 19.00161 11.03406 -0.11107 0.01874 -0.08750 ( -0.09179 4.00000)
9.22963 18.70002 11.70348 -0.24219 0.24738 0.07032 ( -0.09318 4.00000)
9.13238 17.46283 12.30814 -0.37452 -0.24952 0.22093 ( -0.09656 4.00000)
8.03941 16.88523 13.11524 -0.55672 2.63115 -0.32277 ( -0.08486 4.00000)
9.64816 15.24262 12.72812 0.06869 2.04010 -0.49152 ( -0.08446 4.00000)
7.57031 14.55738 14.02536 0.62074 0.95024 -0.51062 ( -0.09225 4.00000)
7.83173 13.19608 13.86938 -0.12362 -0.37508 0.06621 ( -0.09569 4.00000)
7.04706 12.25763 14.51643 -0.02071 -0.17780 -0.06762 ( -0.09394 4.00000)
6.50125 14.90089 14.86749 -0.10187 -0.17296 0.01835 ( -0.09350 4.00000)
5.69951 13.93940 15.51599 -0.32132 0.08493 0.20362 ( -0.08972 4.00000)
5.93246 12.53312 15.34416 0.08220 0.07889 -0.08416 ( -0.09093 4.00000)
5.14829 11.38415 15.92252 0.34997 0.38849 -0.16809 ( -0.08985 4.00000)
5.42305 9.99609 15.65274 -0.26386 -0.14782 0.17264 ( -0.09000 4.00000)
4.67252 8.97860 16.25005 0.05045 -0.24054 0.00397 ( -0.09452 4.00000)
4.05641 11.56660 16.81270 -0.18544 -0.15663 0.04622 ( -0.09292 4.00000)
3.33626 10.54048 17.42196 -0.05934 -0.27981 0.06960 ( -0.09511 4.00000)
3.64105 9.20310 17.16360 0.44371 1.03879 -0.44249 ( -0.09311 4.00000)
6.52896 9.42306 14.79792 0.07945 -0.01682 -0.00341 ( -0.09839 4.00000)
4.61690 14.52882 16.38733 0.08725 0.01712 -0.05386 ( -0.09816 4.00000)
13.03374 2.79134 18.89312 -0.56449 -0.45969 0.46036 ( -0.09726 4.00000)
12.38105 3.53808 0.02374 -0.31381 -0.96240 0.12589 ( -0.09473 4.00000)
11.45917 2.91740 0.87571 0.06597 0.04762 -0.06682 ( -0.09115 4.00000)
12.83672 1.43800 18.72442 -0.03703 0.06972 0.20935 ( -0.09445 4.00000)
11.93126 0.81613 19.57363 -0.08803 0.08234 0.23662 ( -0.09183 4.00000)
11.22371 1.51371 0.73018 0.22938 -0.08582 -0.22560 ( -0.09043 4.00000)
13.77226 3.67982 17.99599 0.27499 2.68132 0.45284 ( -0.08489 4.00000)
12.81290 4.96744 19.65473 0.45913 2.22728 -0.05734 ( -0.08184 4.00000)
10.17656 0.72395 1.45327 0.29799 0.22696 -0.22826 ( -0.09064 4.00000)
9.02981 1.31287 2.02916 -0.17173 0.06216 0.07931 ( -0.09295 4.00000)
8.02061 0.49799 2.52667 0.10026 -0.03529 0.00295 ( -0.09493 4.00000)
10.24483 19.14752 1.41688 -0.23614 -0.36311 0.17996 ( -0.09184 4.00000)
9.20096 18.33173 1.86884 0.24655 0.30810 -0.05010 ( -0.09348 4.00000)
8.09344 18.95225 2.42839 -0.65271 -0.33353 0.23844 ( -0.09573 4.00000)
6.87130 18.35100 3.01715 0.60103 1.99063 -0.16177 ( -0.08484 4.00000)
6.74510 0.84259 3.21726 0.32393 1.85418 0.01742 ( -0.08359 4.00000)
4.76658 19.32383 4.05280 0.38582 0.12451 -0.20557 ( -0.09237 4.00000)
3.93745 0.60128 4.18405 -0.06207 -0.12828 -0.01681 ( -0.09532 4.00000)
2.67043 0.47198 4.72083 0.02219 0.01321 -0.02470 ( -0.09411 4.00000)
4.19679 18.08617 4.39205 -0.20618 -0.13081 0.11488 ( -0.09376 4.00000)
2.88206 17.94865 4.87036 0.25232 0.40361 0.00363 ( -0.08989 4.00000)
2.07599 19.10683 5.15891 -0.07652 -0.10011 -0.05372 ( -0.09045 4.00000)
0.74355 19.12454 5.85286 -0.01824 -0.06417 0.00664 ( -0.09043 4.00000)
0.02070 0.47618 6.18836 0.19881 0.39167 -0.16856 ( -0.08974 4.00000)
18.64872 0.40683 6.87925 -0.18989 -0.17586 0.07893 ( -0.09406 4.00000)
0.10765 17.93317 6.30033 0.03030 -0.02264 -0.00267 ( -0.09293 4.00000)
18.74016 17.86970 6.98138 0.01175 -0.10301 0.03453 ( -0.09480 4.00000)
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13.98145 12.28874 9.24007 -0.03023 -0.02877 0.01142 ( -0.02160 1.00000)
14.02295 7.01396 8.60679 -0.05337 0.00653 0.06437 ( -0.02136 1.00000)
15.18991 6.43992 7.38816 0.18784 0.00636 -0.03793 ( -0.02145 1.00000)
13.54828 6.84761 6.90170 -0.11414 -0.00443 -0.02034 ( -0.02135 1.00000)
16.05075 4.46956 11.69421 0.05830 -0.02466 0.03678 ( -0.02125 1.00000)
15.89211 9.44901 12.18936 -0.05427 0.03284 -0.07257 ( -0.02128 1.00000)
13.88673 8.08050 12.74932 -0.00292 0.15247 -0.04860 ( -0.02140 1.00000)
14.31903 3.35474 12.48534 0.09400 0.12556 0.00097 ( -0.02122 1.00000)
13.28758 7.17528 14.27498 -0.05861 -0.04278 -0.04995 ( -0.02150 1.00000)
11.79060 6.04693 15.87138 0.00159 0.07545 -0.08999 ( -0.02117 1.00000)
10.66245 17.21148 15.79171 0.06470 -0.01380 -0.11740 ( -0.02178 1.00000)
11.79150 19.03890 14.78828 0.06363 0.15704 -0.01021 ( -0.02133 1.00000)
9.85068 1.85433 17.51819 0.06723 0.17908 -0.10295 ( -0.02152 1.00000)
8.80993 13.66676 18.44387 0.09105 0.13106 -0.00085 ( -0.02114 1.00000)
7.26499 18.27448 18.89511 0.10845 0.09190 -0.03165 ( -0.02206 1.00000)
6.12874 16.59171 0.21708 0.06614 0.15906 -0.04792 ( -0.02127 1.00000)
10.57998 14.15796 17.35497 -0.00121 -0.17227 0.18289 ( -0.02147 1.00000)
11.30376 15.78268 17.32965 -0.07370 0.04657 -0.08805 ( -0.02143 1.00000)
10.23206 15.27405 16.01123 0.06754 0.15895 -0.05858 ( -0.02136 1.00000)
7.38066 0.31683 18.46536 -0.00717 0.16656 -0.09802 ( -0.02162 1.00000)
8.66349 1.35873 19.07349 -0.09174 -0.12143 -0.04848 ( -0.02157 1.00000)
8.43246 19.58115 19.74775 0.07674 0.00479 0.09732 ( -0.02166 1.00000)
13.52316 11.06277 3.62265 0.02315 0.08982 -0.09449 ( -0.02124 1.00000)
16.32181 7.60207 1.30500 0.12773 0.08404 -0.04854 ( -0.02116 1.00000)
14.38344 6.92252 2.63682 -0.12623 0.39979 0.07129 ( -0.02121 1.00000)
12.04106 10.07485 5.13609 -0.05248 0.00636 -0.11000 ( -0.02126 1.00000)
12.40639 6.76711 2.35802 0.00856 0.31517 0.21990 ( -0.02118 1.00000)
10.29759 5.80398 3.16024 -0.15165 0.01606 -0.09438 ( -0.02117 1.00000)
4.83614 9.93034 8.37816 -0.03397 -0.01098 -0.07667 ( -0.02185 1.00000)
6.84735 10.15855 7.16357 -0.08121 0.02480 -0.07770 ( -0.02130 1.00000)
7.14438 5.88312 6.94863 0.02643 0.04294 -0.06135 ( -0.02160 1.00000)
0.59323 9.52098 10.10030 0.03215 0.07637 -0.12415 ( -0.02128 1.00000)
3.23784 5.51456 9.21621 -0.03107 0.00235 0.03137 ( -0.02195 1.00000)
1.06045 5.25211 10.05294 0.00269 0.05016 0.01354 ( -0.02123 1.00000)
2.22188 10.83485 10.07683 0.07932 0.01141 -0.11163 ( -0.02147 1.00000)
3.00648 10.72262 8.51235 -0.11162 0.00526 -0.01382 ( -0.02155 1.00000)
3.92086 10.34851 9.96763 0.01158 -0.05273 -0.00906 ( -0.02164 1.00000)
5.12325 4.89385 9.30498 -0.07439 -0.03033 0.08866 ( -0.02133 1.00000)
5.90090 4.53448 7.75468 0.17015 0.02774 -0.10785 ( -0.02150 1.00000)
4.16414 4.87280 7.79025 -0.08626 -0.00735 0.03421 ( -0.02137 1.00000)
7.20256 0.95760 12.99536 0.00523 0.06704 0.15722 ( -0.02105 1.00000)
7.30604 5.78321 11.60040 0.04666 0.26196 -0.12230 ( -0.02085 1.00000)
5.15817 4.71747 12.42032 0.04894 0.10992 -0.04171 ( -0.02155 1.00000)
4.84462 0.22562 12.72659 0.03078 0.16979 0.01643 ( -0.02120 1.00000)
4.93231 4.07247 14.71505 -0.13792 0.03817 0.00932 ( -0.02122 1.00000)
3.54298 3.17263 16.55616 -0.07426 0.14500 -0.05915 ( -0.02109 1.00000)
1.09226 14.62888 16.62297 0.03506 -0.02066 -0.10303 ( -0.02173 1.00000)
2.35412 16.27929 15.48028 0.05717 0.15068 -0.04217 ( -0.02134 1.00000)
0.65981 19.29712 17.99564 0.08644 0.19373 -0.09183 ( -0.02145 1.00000)
19.14414 11.45750 19.51252 0.08360 0.17175 -0.02719 ( -0.02132 1.00000)
17.68205 16.12382 19.66779 0.11265 0.05275 -0.04775 ( -0.02177 1.00000)
16.45015 14.50674 1.02706 0.08003 0.11945 -0.05651 ( -0.02140 1.00000)
1.04808 11.83382 18.46997 -0.07428 -0.10665 0.15055 ( -0.02161 1.00000)
1.80777 13.43070 18.22397 -0.07538 0.08688 -0.02619 ( -0.02141 1.00000)
0.68694 12.75765 17.00634 0.06918 0.09450 -0.04631 ( -0.02131 1.00000)
17.87585 18.02110 18.96524 -0.07055 0.07930 -0.13321 ( -0.02110 1.00000)
19.23093 18.99778 19.54566 -0.16228 -0.16440 0.01258 ( -0.02153 1.00000)
18.85468 17.45164 0.50385 0.03882 0.01661 0.05943 ( -0.02146 1.00000)
6.69566 1.16340 7.49342 -0.06994 0.15549 -0.02592 ( -0.02151 1.00000)
11.56557 3.18576 11.96850 0.14571 0.24121 0.25003 ( -0.02004 1.00000)
2.95540 8.09147 17.75659 -0.48195 -2.30656 -0.25612 ( -0.24525 5.00000)
15.05239 2.50025 2.57938 -0.33471 -1.68238 0.15390 ( -0.24568 5.00000)
16.81608 19.06976 8.00643 -0.20482 -1.39583 0.11169 ( -0.24504 5.00000)
8.38846 15.52337 13.35030 -0.15828 -2.11212 0.68236 ( -0.24561 5.00000)
13.71564 4.99697 18.52291 -0.52927 -2.29289 0.09107 ( -0.24391 5.00000)
6.06976 19.44312 3.48649 -0.45145 -1.29458 0.14842 ( -0.24486 5.00000)
7.76387 16.50960 8.90498 -0.40073 -1.36512 0.08353 ( -0.24310 5.00000)
19.01299 12.58022 14.01301 -0.30487 -2.17490 0.17673 ( -0.24215 5.00000)
4.85374 1.18304 19.03913 -0.64870 -2.21016 0.11613 ( -0.24469 5.00000)
16.86015 16.46690 4.20004 -0.22869 -1.47876 0.10936 ( -0.24567 5.00000)
18.15533 13.07061 9.62762 -0.46215 -1.18464 -0.10104 ( -0.24416 5.00000)
10.12599 9.02993 15.13205 -0.61610 -2.21511 -0.08338 ( -0.24404 5.00000)
14.99774 17.04308 18.37286 -0.39065 -2.25027 -0.01791 ( -0.24354 5.00000)
7.23318 12.81313 4.54386 -0.47273 -1.27008 -0.02413 ( -0.24338 5.00000)
8.88652 9.73234 10.25291 -0.32530 -1.53403 0.08446 ( -0.24545 5.00000)
0.59061 4.91196 14.38098 -0.64989 -2.21854 -0.07938 ( -0.24437 5.00000)
6.53528 13.90691 0.14167 -0.39849 -2.17950 0.18219 ( -0.24179 5.00000)
17.89432 9.80985 5.37458 -0.42241 -1.30477 0.03168 ( -0.24250 5.00000)
19.08601 7.23664 10.57566 -0.49817 -1.31016 -0.01026 ( -0.24472 5.00000)
11.61138 1.86969 15.50786 -0.31269 -2.25076 0.29640 ( -0.24311 5.00000)
16.89606 11.78823 1.10795 -0.43043 -2.28127 0.26041 ( -0.24483 5.00000)
8.35090 8.07095 6.09405 -0.50770 -1.20589 -0.32449 ( -0.24568 5.00000)
10.55934 3.15298 11.82195 -0.01833 -1.73462 0.37711 ( -0.25056 5.00000)
2.34865 19.02603 16.04002 -0.36314 -2.19474 -0.18918 ( -0.24707 5.00000)
1.78312 9.11662 19.53558 0.00863 -1.73812 -0.70247 ( -0.62924 6.00000)
3.71581 6.34669 16.33023 0.25613 -1.21843 -0.51715 ( -0.62796 6.00000)
15.03761 4.86062 2.49168 0.49115 -1.95615 -0.20633 ( -0.63111 6.00000)
15.66509 0.30507 1.90740 -0.37244 -1.67067 -0.01752 ( -0.62516 6.00000)
16.36739 16.75643 8.29133 0.24045 -1.41259 -0.00026 ( -0.62849 6.00000)
16.42576 1.57203 8.12233 -0.36459 -1.60718 0.26123 ( -0.62909 6.00000)
10.20705 14.15526 12.64878 0.36234 -1.56917 0.25357 ( -0.62824 6.00000)
7.03381 17.45551 13.52100 0.58086 -1.20592 -0.17353 ( -0.62710 6.00000)
12.47219 5.95132 0.44938 0.02246 -1.59595 -0.57120 ( -0.63080 6.00000)
14.30610 3.31081 16.94232 0.04204 -1.05532 -0.17745 ( -0.62916 6.00000)
6.34534 1.95905 3.51769 0.10020 -1.20935 -0.15996 ( -0.62606 6.00000)
6.59834 17.16279 3.08669 -0.41184 -1.55435 0.16302 ( -0.62734 6.00000)
7.13697 14.21702 8.88272 0.06466 -1.41576 -0.21928 ( -0.62709 6.00000)
7.47276 18.84248 9.22732 -0.37926 -1.60945 0.36373 ( -0.63005 6.00000)
0.89597 11.26571 13.03431 0.30516 -1.58647 -0.00989 ( -0.62859 6.00000)
17.89877 14.54998 14.72180 0.46150 -1.27422 -0.50854 ( -0.62652 6.00000)
3.56318 2.16480 0.92528 0.05676 -1.20497 -0.06517 ( -0.62756 6.00000)
5.45435 19.36489 17.43371 0.04778 -1.02286 -0.32653 ( -0.62750 6.00000)
17.30851 18.78867 3.96352 0.24367 -1.41830 0.05926 ( -0.62730 6.00000)
17.30327 14.13926 4.21129 -0.42446 -1.69615 0.35588 ( -0.62788 6.00000)
17.28336 10.88884 9.34773 -0.01724 -1.29799 -0.27485 ( -0.62938 6.00000)
18.25532 15.31875 10.39458 -0.57432 -1.43949 0.05733 ( -0.62947 6.00000)
11.11888 7.98484 13.24438 0.00742 -1.37641 -0.23848 ( -0.62733 6.00000)
9.56309 10.77790 16.63291 0.23384 -1.18088 -0.72301 ( -0.62735 6.00000)
13.70382 18.28381 0.09278 0.21195 -1.60417 -0.22752 ( -0.62810 6.00000)
15.58580 15.17092 17.03952 0.30605 -1.28959 -0.76719 ( -0.62641 6.00000)
7.99851 15.03668 4.87422 -0.01240 -1.29812 -0.34365 ( -0.62770 6.00000)
7.35015 10.53821 3.87697 -0.43923 -1.52837 0.19694 ( -0.62910 6.00000)
8.44964 7.41095 10.38080 0.15068 -1.64291 0.10970 ( -0.62853 6.00000)
8.48528 12.05990 10.42625 -0.42519 -1.62545 0.18661 ( -0.62844 6.00000)
1.99080 3.97285 12.72385 0.13424 -1.33110 -0.14415 ( -0.62810 6.00000)
19.65950 6.57392 15.91682 0.15573 -1.07040 -0.24592 ( -0.62780 6.00000)
4.91221 15.17780 1.33284 0.21144 -1.43199 -0.03240 ( -0.62811 6.00000)
7.61765 11.96036 19.17125 0.43439 -1.19425 -0.49492 ( -0.62570 6.00000)
18.53116 12.08730 5.47258 0.07127 -1.25453 -0.19580 ( -0.62721 6.00000)
18.06701 7.50564 4.83302 -0.47747 -1.53007 0.08125 ( -0.62849 6.00000)
18.67278 4.92494 10.23667 0.11569 -1.33875 -0.28930 ( -0.62688 6.00000)
18.71002 9.44306 11.34851 -0.50836 -1.51908 -0.11103 ( -0.62890 6.00000)
13.20466 0.91558 14.02353 0.17765 -1.31964 -0.20865 ( -0.62933 6.00000)
10.76948 3.59859 16.91632 0.14750 -1.00994 -0.22886 ( -0.62850 6.00000)
15.38517 13.09656 2.38521 0.11907 -1.50628 -0.14097 ( -0.62717 6.00000)
17.86552 9.83239 0.16613 0.35613 -1.24246 -0.47215 ( -0.62645 6.00000)
9.25993 10.19071 6.59523 0.04242 -1.31337 -0.33721 ( -0.62804 6.00000)
8.00750 6.05161 4.90966 -0.59731 -1.51403 -0.19963 ( -0.62840 6.00000)
10.19795 1.14889 12.93646 0.40750 -1.67391 0.25748 ( -0.62967 6.00000)
10.30893 5.40695 11.26794 -0.51934 -1.65245 0.40630 ( -0.62277 6.00000)
3.42848 17.86789 14.30204 0.01385 -1.72759 -0.65035 ( -0.62817 6.00000)
1.85102 1.00300 17.49522 0.23199 -1.24861 -0.58126 ( -0.62848 6.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.05770 0.36423 -0.27021
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 3
LATTYP: Found a simple cubic cell.
ALAT = 19.8449387700
Lattice vectors:
A1 = ( 19.8449387700, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 19.8449387700, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 19.8449387700)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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
----------------------------------------- Iteration 3( 1) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -43.42127562
---------------------------------------------------
free energy TOTEN = -43.42127562 eV
energy without entropy = -43.42127562
----------------------------------------- Iteration 3( 2) ---------------------------------------
Broyden mixing:
rms(total) = 0.14170E+01 rms(broyden)= 0.14143E+01
rms(prec ) = 0.16959E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -46.87811376
---------------------------------------------------
free energy TOTEN = -46.87811376 eV
energy without entropy = -46.87811376
----------------------------------------- Iteration 3( 3) ---------------------------------------
Broyden mixing:
rms(total) = 0.65418E+00 rms(broyden)= 0.65311E+00
rms(prec ) = 0.75070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8626
0.8626
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.90933074
-V(xc)+E(xc) XCENC = 10.55616559
PAW double counting = 5.58490120 -5.60568793
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -35.18168847
---------------------------------------------------
free energy TOTEN = -27.55564034 eV
energy without entropy = -27.55564034
----------------------------------------- Iteration 3( 4) ---------------------------------------
Broyden mixing:
rms(total) = 0.31849E+00 rms(broyden)= 0.31838E+00
rms(prec ) = 0.39545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2049
0.8307 1.5791
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.07768659
-V(xc)+E(xc) XCENC = 17.95513936
PAW double counting = 7.05062291 -7.05821475
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -33.27336183
---------------------------------------------------
free energy TOTEN = -19.40350090 eV
energy without entropy = -19.40350090
----------------------------------------- Iteration 3( 5) ---------------------------------------
Broyden mixing:
rms(total) = 0.13590E+00 rms(broyden)= 0.13575E+00
rms(prec ) = 0.17739E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2946
1.9165 1.2093 0.7581
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -6.21515933
-V(xc)+E(xc) XCENC = 30.87120932
PAW double counting = 9.82536755 -9.83187718
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -31.42364551
---------------------------------------------------
free energy TOTEN = -6.77410515 eV
energy without entropy = -6.77410515
----------------------------------------- Iteration 3( 6) ---------------------------------------
Broyden mixing:
rms(total) = 0.69551E-01 rms(broyden)= 0.69495E-01
rms(prec ) = 0.97300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5204
2.1464 2.1464 0.7771 1.0115
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -7.06568342
-V(xc)+E(xc) XCENC = 37.27936326
PAW double counting = 9.95963305 -9.96282191
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -30.86947939
---------------------------------------------------
free energy TOTEN = -0.65898841 eV
energy without entropy = -0.65898841
----------------------------------------- Iteration 3( 7) ---------------------------------------
Broyden mixing:
rms(total) = 0.24943E-01 rms(broyden)= 0.24906E-01
rms(prec ) = 0.42924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5499
2.3859 2.3859 0.7715 1.1032 1.1032
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -7.39004469
-V(xc)+E(xc) XCENC = 40.41450863
PAW double counting = 8.91533303 -8.91646375
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -30.66300380
---------------------------------------------------
free energy TOTEN = 2.36032942 eV
energy without entropy = 2.36032942
----------------------------------------- Iteration 3( 8) ---------------------------------------
Broyden mixing:
rms(total) = 0.15187E-01 rms(broyden)= 0.15168E-01
rms(prec ) = 0.24306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6153
3.1205 2.3586 1.6115 1.0265 0.7973 0.7776
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -7.53368828
-V(xc)+E(xc) XCENC = 41.28874766
PAW double counting = 8.54503054 -8.54588256
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -30.52551225
---------------------------------------------------
free energy TOTEN = 3.22869510 eV
energy without entropy = 3.22869510
----------------------------------------- Iteration 3( 9) ---------------------------------------
Broyden mixing:
rms(total) = 0.78478E-02 rms(broyden)= 0.78351E-02
rms(prec ) = 0.11950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7622
4.1168 2.5538 1.8673 1.2144 1.0603 0.7701 0.7527
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -7.58890747
-V(xc)+E(xc) XCENC = 41.34574399
PAW double counting = 8.37847269 -8.37943911
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -30.44637360
---------------------------------------------------
free energy TOTEN = 3.30949651 eV
energy without entropy = 3.30949651
----------------------------------------- Iteration 3( 10) ---------------------------------------