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 2025.09.22 14:42:13
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.82 0.32 0.77
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE B 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE B 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 22.11
optimisation between [QCUT,QGAM] = [ 10.17, 20.34] = [ 28.97,115.86] Ry
Optimized for a Real-space Cutoff 1.19 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.171 53.033 0.46E-03 0.34E-03 0.19E-06
0 7 10.171 34.740 0.46E-03 0.33E-03 0.19E-06
1 7 10.171 30.949 0.41E-03 0.76E-03 0.13E-06
1 7 10.171 19.518 0.38E-03 0.69E-03 0.12E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE B 06Sep2000 :
energy of atom 3 EATOM= -71.1703
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 5 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.184 0.421 0.047- 107 1.71
2 0.307 0.180 0.591-
3 0.865 0.088 0.170- 6 1.51 112 1.66 34 2.47
4 0.551 0.316 0.266- 56 1.25 59 1.26 36 1.98
5 0.536 0.001 0.978-
6 0.884 0.208 0.190- 3 1.51 34 1.79 55 1.92
7 0.686 0.646 0.503- 73 2.06 26 2.20
8 0.795 0.447 0.310- 47 1.90 27 2.50
9 0.753 0.874 0.593-
10 0.833 0.011 0.746- 127 1.68
11 0.463 0.443 0.443- 63 1.71 101 1.96 76 2.11 22 2.12
12 0.839 0.928 0.885-
13 0.452 0.803 0.266- 96 1.46 130 1.48 69 2.05 35 2.29
14 0.367 0.925 0.812- 98 2.15
15 0.916 0.280 0.946- 39 1.58
16 0.185 0.673 0.184- 40 0.24 31 1.33
17 0.240 0.674 0.862- 61 1.31
18 0.516 0.658 0.328- 35 1.62 58 1.77
19 0.577 0.246 0.523- 28 2.56
20 0.327 0.334 0.685-
21 0.263 0.445 0.526- 63 2.16
22 0.349 0.454 0.391- 57 0.64 103 1.54 76 1.72 11 2.12
23 0.267 0.243 0.275- 132 1.64 36 1.76 87 1.98
24 0.940 0.922 0.418- 97 1.88 77 2.05
25 0.672 0.761 0.104-
26 0.739 0.476 0.532- 75 1.84 7 2.20
27 0.918 0.355 0.255- 47 1.69 66 2.09 8 2.50
28 0.369 0.167 0.505- 104 1.95 19 2.56
29 0.922 0.186 0.798- 81 1.34 126 1.57
30 0.373 0.305 0.198- 122 1.52 32 1.85
31 0.260 0.728 0.209- 40 1.12 16 1.33
32 0.418 0.148 0.208- 30 1.85 113 1.87
33 0.367 0.826 0.553- 41 2.08
34 0.737 0.223 0.211- 99 1.21 6 1.79 113 2.16 3 2.47
35 0.494 0.800 0.335- 18 1.62 79 2.07 13 2.29
36 0.413 0.247 0.295- 87 1.50 59 1.73 23 1.76 4 1.98
37 0.894 0.070 0.330- 86 1.44 90 1.66
38 0.348 0.538 0.696-
39 0.811 0.367 0.934- 15 1.58
40 0.202 0.685 0.186- 16 0.24 31 1.12
41 0.483 0.753 0.597- 125 0.93 72 1.36 33 2.08
42 0.003 0.360 0.660-
43 0.996 0.866 0.341- 110 1.51
44 0.558 0.014 0.478- 104 1.24
45 0.537 0.466 0.148-
46 0.361 0.974 0.634-
47 0.781 0.318 0.273- 99 1.61 27 1.69 8 1.90
48 0.726 0.740 0.680- 60 0.97
49 0.006 0.790 0.516-
50 0.909 0.308 0.047-
51 0.078 0.765 0.081-
52 0.657 0.788 0.794- 98 1.62
53 0.005 0.628 0.362- 119 1.23 62 1.41
54 0.795 0.766 0.170-
55 0.920 0.290 0.139- 6 1.92
56 0.465 0.385 0.271- 4 1.25 59 1.69
57 0.372 0.408 0.382- 22 0.64 76 1.27
58 0.660 0.614 0.344- 88 1.37 18 1.77
59 0.552 0.310 0.304- 4 1.26 56 1.69 36 1.73
60 0.647 0.757 0.669- 48 0.97
61 0.250 0.706 0.901- 17 1.31
62 0.891 0.672 0.373- 119 0.56 53 1.41
63 0.422 0.401 0.492- 11 1.71 21 2.16
64 0.667 0.789 0.978-
65 0.824 0.417 0.181- 121 0.15 66 1.68
66 0.841 0.500 0.224- 65 1.68 27 2.09
67 0.170 0.632 0.682-
68 0.487 0.272 0.031- 124 1.20
69 0.354 0.953 0.253- 13 2.05
70 0.912 0.494 0.472-
71 0.394 0.536 0.078-
72 0.539 0.652 0.583- 41 1.36
73 0.616 0.739 0.453- 89 1.06 7 2.06
74 0.644 0.603 0.013-
75 0.688 0.372 0.572- 26 1.84
76 0.403 0.313 0.401- 57 1.27 22 1.72 11 2.11
77 0.002 0.092 0.429- 97 0.67 24 2.05
78 0.961 0.087 0.486-
79 0.579 0.962 0.326- 35 2.07
80 0.627 0.928 0.214-
81 0.812 0.233 0.797- 29 1.34 116 1.39
82 0.117 0.787 0.456-
83 0.169 0.663 0.603-
84 0.377 0.249 0.762-
85 0.982 0.726 0.234-
86 0.943 0.168 0.307- 90 1.43 37 1.44
87 0.351 0.149 0.318- 36 1.50 23 1.98
88 0.730 0.692 0.366- 58 1.37
89 0.531 0.705 0.461- 73 1.06 101 1.48
90 0.817 0.184 0.312- 92 1.07 86 1.43 37 1.66
91 0.478 0.895 0.148- 93 1.43
92 0.750 0.247 0.320- 90 1.07
93 0.423 0.868 0.187- 91 1.43
94 0.014 0.534 0.153-
95 0.486 0.646 0.673-
96 0.514 0.791 0.226- 130 1.19 13 1.46
97 0.033 0.061 0.415- 77 0.67 24 1.88
98 0.542 0.847 0.816- 52 1.62 14 2.15
99 0.770 0.198 0.245- 34 1.21 47 1.61
100 0.657 0.789 0.853-
101 0.438 0.613 0.454- 89 1.48 11 1.96
102 0.380 0.805 0.448-
103 0.219 0.474 0.405- 22 1.54
104 0.477 0.032 0.504- 44 1.24 28 1.95
105 0.395 0.695 0.396-
106 0.229 0.879 0.308-
107 0.108 0.504 0.011- 1 1.71
108 0.467 0.853 0.691-
109 0.841 0.257 0.549-
110 0.882 0.849 0.318- 118 1.18 43 1.51
111 0.938 0.943 0.088-
112 0.823 0.994 0.133- 3 1.66
113 0.572 0.140 0.230- 32 1.87 34 2.16
114 0.020 0.132 0.052-
115 0.202 0.800 0.776-
116 0.705 0.291 0.789- 81 1.39
117 0.843 0.757 0.339-
118 0.923 0.797 0.289- 110 1.18
119 0.925 0.664 0.385- 62 0.56 53 1.23
120 0.873 0.656 0.286-
121 0.833 0.407 0.181- 65 0.15
122 0.258 0.252 0.181- 30 1.52
123 0.261 0.515 0.171-
124 0.589 0.241 0.034- 68 1.20
125 0.473 0.835 0.599- 41 0.93
126 0.025 0.250 0.773- 29 1.57
127 0.706 0.938 0.735- 10 1.68
128 0.060 0.609 0.589-
129 0.258 0.868 0.418-
130 0.572 0.841 0.252- 96 1.19 13 1.48
131 0.210 0.524 0.943-
132 0.252 0.382 0.260- 23 1.64
133 0.094 0.701 0.303-
134 0.827 0.198 0.659-
135 0.934 0.944 0.674-
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple tetragonal cell.
ALAT = 11.2000000000
C/A-ratio = 2.8928571429
Lattice vectors:
A1 = ( 11.2000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 11.2000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 32.4000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4064.2560
direct lattice vectors reciprocal lattice vectors
11.200000000 0.000000000 0.000000000 0.089285714 0.000000000 0.000000000
0.000000000 11.200000000 0.000000000 0.000000000 0.089285714 0.000000000
0.000000000 0.000000000 32.400000000 0.000000000 0.000000000 0.030864198
length of vectors
11.200000000 11.200000000 32.400000000 0.089285714 0.089285714 0.030864198
position of ions in fractional coordinates (direct lattice)
0.183713360 0.421376240 0.046636170
0.306944910 0.179559990 0.591212160
0.864890180 0.087989400 0.170031200
0.550837670 0.315944850 0.265632540
0.535731650 0.001291070 0.978352930
0.884022580 0.208373840 0.189738480
0.685736290 0.646287550 0.503038800
0.794559610 0.446944430 0.310381730
0.752820600 0.874103360 0.593046050
0.832764540 0.010885830 0.746395070
0.463082580 0.442776730 0.443415630
0.839381510 0.927708190 0.885054170
0.451615080 0.802726580 0.265553370
0.367201170 0.925369160 0.812416800
0.916455050 0.280142920 0.946227360
0.185087160 0.672519930 0.183879140
0.239938210 0.674408820 0.862092010
0.516422270 0.657993500 0.327638610
0.576508710 0.246141520 0.523214270
0.327174130 0.333590420 0.684503720
0.262800870 0.445288800 0.526471510
0.349499790 0.454376640 0.391129270
0.267142310 0.243242520 0.275162100
0.939521400 0.922003850 0.418446640
0.671613690 0.760515220 0.104460010
0.739275370 0.476076130 0.531585330
0.917836620 0.354829040 0.254664770
0.368588020 0.167257160 0.505161790
0.922132580 0.186414800 0.797539320
0.372915400 0.304674760 0.198245890
0.260186680 0.727703430 0.209495550
0.418447870 0.148058360 0.207974130
0.366698210 0.825818530 0.553274030
0.736802520 0.223470930 0.210883090
0.494203120 0.799532280 0.334529100
0.413094100 0.247473780 0.295440240
0.893913730 0.069938420 0.330485270
0.348017010 0.537606940 0.696337770
0.811327110 0.367198730 0.933722300
0.201746090 0.684755160 0.185793900
0.482757510 0.752952330 0.596768120
0.003207130 0.360047750 0.659770180
0.996348270 0.865677080 0.341447870
0.557800630 0.013728690 0.477994780
0.536824120 0.465858410 0.148309390
0.361054310 0.974239180 0.634318450
0.781342530 0.317556700 0.272668010
0.725622960 0.740110740 0.679597040
0.006011680 0.790426440 0.515561440
0.908873210 0.307903560 0.047199480
0.078493530 0.765374240 0.080953610
0.657497730 0.788356170 0.793694110
0.005022370 0.628079250 0.362259920
0.794592900 0.766254380 0.170029360
0.919534780 0.290104700 0.138971040
0.464844170 0.385048760 0.270766230
0.371507300 0.407677530 0.382436370
0.660297680 0.613534930 0.344061130
0.551582810 0.310046650 0.304491980
0.646518510 0.757367230 0.669204800
0.250002360 0.706157130 0.900896870
0.891224850 0.672476520 0.372737230
0.422462120 0.401331700 0.492318120
0.667441100 0.788807580 0.977542920
0.824385190 0.417444970 0.181083840
0.841108530 0.500453550 0.224033240
0.169718110 0.632399300 0.682187600
0.487093890 0.272185020 0.031369440
0.354389840 0.953201310 0.252752570
0.912153200 0.494268360 0.471647240
0.393927310 0.535555040 0.077854460
0.539268390 0.652499480 0.583496430
0.616475120 0.739004830 0.453444950
0.644275470 0.602881440 0.012760040
0.687776820 0.372484610 0.572040300
0.403148640 0.313027870 0.400905780
0.002260050 0.091839250 0.428709900
0.960986540 0.087494210 0.485532490
0.579003950 0.962123820 0.326004350
0.627300270 0.927881660 0.214050650
0.812225600 0.232978350 0.796718560
0.117291630 0.787041530 0.456182050
0.169305340 0.663204690 0.602954440
0.377442880 0.248905830 0.761737310
0.981739930 0.726202590 0.234457110
0.943413570 0.167869470 0.307468570
0.350792950 0.148836300 0.317891020
0.729693540 0.692284850 0.365738520
0.531156830 0.704649130 0.460954530
0.817327150 0.184023280 0.311509150
0.477923770 0.895354890 0.148067430
0.749975320 0.246823790 0.320289560
0.422618380 0.868419240 0.186895940
0.013532510 0.534026880 0.153337130
0.486156180 0.646234180 0.673426980
0.513628480 0.791236770 0.226253530
0.032712930 0.060998680 0.414614980
0.541772100 0.846585320 0.816092580
0.769822810 0.198433330 0.245226920
0.656703710 0.788661130 0.852546530
0.438145710 0.612840540 0.454470770
0.379647250 0.804617480 0.447972710
0.219088170 0.474219930 0.404560910
0.477378480 0.031643360 0.503508750
0.394870000 0.695382830 0.396290930
0.228718650 0.879329930 0.308312210
0.108407540 0.504245090 0.010760380
0.467286800 0.853256100 0.691085090
0.840678460 0.256947980 0.549035610
0.881760770 0.849279290 0.317715690
0.938321670 0.943412220 0.088166410
0.822911100 0.994093990 0.133220390
0.571949870 0.139618660 0.230176330
0.019817940 0.132392930 0.052147210
0.201811230 0.799560350 0.775908910
0.704561950 0.290666730 0.788944430
0.843177330 0.757062580 0.338641110
0.922559710 0.796500210 0.289333460
0.924590030 0.664269290 0.385128760
0.872517100 0.655847760 0.286132070
0.833359620 0.407269760 0.181164610
0.257754510 0.251575670 0.181366410
0.260796150 0.515250770 0.170696300
0.589244210 0.240769370 0.034451240
0.473380130 0.835210220 0.599099730
0.024577720 0.249900520 0.772837850
0.705627500 0.938206380 0.735474590
0.059924300 0.609210340 0.588675890
0.257687430 0.868014700 0.418123550
0.571895990 0.841287460 0.251782070
0.209806480 0.523829130 0.943209230
0.251626960 0.381836870 0.259678980
0.094259940 0.700655340 0.302856010
0.826838010 0.197553110 0.659088870
0.934368000 0.944287130 0.673775640
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.044642857 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.044642857 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.030864198 0.000000000 0.000000000 1.000000000
Length of vectors
0.044642857 0.044642857 0.030864198
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.044643 0.000000 0.000000 1.000000
0.000000 0.044643 0.000000 1.000000
0.044643 0.044643 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 392
number of dos NEDOS = 301 number of ions NIONS = 135
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 501760
max r-space proj IRMAX = 1410 max aug-charges IRDMAX= 4327
dimension x,y,z NGX = 56 NGY = 56 NGZ = 160
dimension x,y,z NGXF= 112 NGYF= 112 NGZF= 320
support grid NGXF= 112 NGYF= 112 NGZF= 320
ions per type = 35 80 1 17 2
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.21 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.42 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.26 18.26 52.84*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.287E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 10.81 1.00 12.01
Ionic Valenz
ZVAL = 4.00 6.00 3.00 1.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.82 0.32 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 648.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.64E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 30.11 203.16
Fermi-wavevector in a.u.,A,eV,Ry = 0.887713 1.677535 10.721870 0.788035
Thomas-Fermi vector in A = 2.009048
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 68
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4064.26
direct lattice vectors reciprocal lattice vectors
11.200000000 0.000000000 0.000000000 0.089285714 0.000000000 0.000000000
0.000000000 11.200000000 0.000000000 0.000000000 0.089285714 0.000000000
0.000000000 0.000000000 32.400000000 0.000000000 0.000000000 0.030864198
length of vectors
11.200000000 11.200000000 32.400000000 0.089285714 0.089285714 0.030864198
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.04464286 0.00000000 0.00000000 0.250
0.00000000 0.04464286 0.00000000 0.250
0.04464286 0.04464286 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.18371336 0.42137624 0.04663617
0.30694491 0.17955999 0.59121216
0.86489018 0.08798940 0.17003120
0.55083767 0.31594485 0.26563254
0.53573165 0.00129107 0.97835293
0.88402258 0.20837384 0.18973848
0.68573629 0.64628755 0.50303880
0.79455961 0.44694443 0.31038173
0.75282060 0.87410336 0.59304605
0.83276454 0.01088583 0.74639507
0.46308258 0.44277673 0.44341563
0.83938151 0.92770819 0.88505417
0.45161508 0.80272658 0.26555337
0.36720117 0.92536916 0.81241680
0.91645505 0.28014292 0.94622736
0.18508716 0.67251993 0.18387914
0.23993821 0.67440882 0.86209201
0.51642227 0.65799350 0.32763861
0.57650871 0.24614152 0.52321427
0.32717413 0.33359042 0.68450372
0.26280087 0.44528880 0.52647151
0.34949979 0.45437664 0.39112927
0.26714231 0.24324252 0.27516210
0.93952140 0.92200385 0.41844664
0.67161369 0.76051522 0.10446001
0.73927537 0.47607613 0.53158533
0.91783662 0.35482904 0.25466477
0.36858802 0.16725716 0.50516179
0.92213258 0.18641480 0.79753932
0.37291540 0.30467476 0.19824589
0.26018668 0.72770343 0.20949555
0.41844787 0.14805836 0.20797413
0.36669821 0.82581853 0.55327403
0.73680252 0.22347093 0.21088309
0.49420312 0.79953228 0.33452910
0.41309410 0.24747378 0.29544024
0.89391373 0.06993842 0.33048527
0.34801701 0.53760694 0.69633777
0.81132711 0.36719873 0.93372230
0.20174609 0.68475516 0.18579390
0.48275751 0.75295233 0.59676812
0.00320713 0.36004775 0.65977018
0.99634827 0.86567708 0.34144787
0.55780063 0.01372869 0.47799478
0.53682412 0.46585841 0.14830939
0.36105431 0.97423918 0.63431845
0.78134253 0.31755670 0.27266801
0.72562296 0.74011074 0.67959704
0.00601168 0.79042644 0.51556144
0.90887321 0.30790356 0.04719948
0.07849353 0.76537424 0.08095361
0.65749773 0.78835617 0.79369411
0.00502237 0.62807925 0.36225992
0.79459290 0.76625438 0.17002936
0.91953478 0.29010470 0.13897104
0.46484417 0.38504876 0.27076623
0.37150730 0.40767753 0.38243637
0.66029768 0.61353493 0.34406113
0.55158281 0.31004665 0.30449198
0.64651851 0.75736723 0.66920480
0.25000236 0.70615713 0.90089687
0.89122485 0.67247652 0.37273723
0.42246212 0.40133170 0.49231812
0.66744110 0.78880758 0.97754292
0.82438519 0.41744497 0.18108384
0.84110853 0.50045355 0.22403324
0.16971811 0.63239930 0.68218760
0.48709389 0.27218502 0.03136944
0.35438984 0.95320131 0.25275257
0.91215320 0.49426836 0.47164724
0.39392731 0.53555504 0.07785446
0.53926839 0.65249948 0.58349643
0.61647512 0.73900483 0.45344495
0.64427547 0.60288144 0.01276004
0.68777682 0.37248461 0.57204030
0.40314864 0.31302787 0.40090578
0.00226005 0.09183925 0.42870990
0.96098654 0.08749421 0.48553249
0.57900395 0.96212382 0.32600435
0.62730027 0.92788166 0.21405065
0.81222560 0.23297835 0.79671856
0.11729163 0.78704153 0.45618205
0.16930534 0.66320469 0.60295444
0.37744288 0.24890583 0.76173731
0.98173993 0.72620259 0.23445711
0.94341357 0.16786947 0.30746857
0.35079295 0.14883630 0.31789102
0.72969354 0.69228485 0.36573852
0.53115683 0.70464913 0.46095453
0.81732715 0.18402328 0.31150915
0.47792377 0.89535489 0.14806743
0.74997532 0.24682379 0.32028956
0.42261838 0.86841924 0.18689594
0.01353251 0.53402688 0.15333713
0.48615618 0.64623418 0.67342698
0.51362848 0.79123677 0.22625353
0.03271293 0.06099868 0.41461498
0.54177210 0.84658532 0.81609258
0.76982281 0.19843333 0.24522692
0.65670371 0.78866113 0.85254653
0.43814571 0.61284054 0.45447077
0.37964725 0.80461748 0.44797271
0.21908817 0.47421993 0.40456091
0.47737848 0.03164336 0.50350875
0.39487000 0.69538283 0.39629093
0.22871865 0.87932993 0.30831221
0.10840754 0.50424509 0.01076038
0.46728680 0.85325610 0.69108509
0.84067846 0.25694798 0.54903561
0.88176077 0.84927929 0.31771569
0.93832167 0.94341222 0.08816641
0.82291110 0.99409399 0.13322039
0.57194987 0.13961866 0.23017633
0.01981794 0.13239293 0.05214721
0.20181123 0.79956035 0.77590891
0.70456195 0.29066673 0.78894443
0.84317733 0.75706258 0.33864111
0.92255971 0.79650021 0.28933346
0.92459003 0.66426929 0.38512876
0.87251710 0.65584776 0.28613207
0.83335962 0.40726976 0.18116461
0.25775451 0.25157567 0.18136641
0.26079615 0.51525077 0.17069630
0.58924421 0.24076937 0.03445124
0.47338013 0.83521022 0.59909973
0.02457772 0.24990052 0.77283785
0.70562750 0.93820638 0.73547459
0.05992430 0.60921034 0.58867589
0.25768743 0.86801470 0.41812355
0.57189599 0.84128746 0.25178207
0.20980648 0.52382913 0.94320923
0.25162696 0.38183687 0.25967898
0.09425994 0.70065534 0.30285601
0.82683801 0.19755311 0.65908887
0.93436800 0.94428713 0.67377564
position of ions in cartesian coordinates (Angst):
2.05758963 4.71941389 1.51101191
3.43778299 2.01107189 19.15527398
9.68677002 0.98548128 5.50901088
6.16938190 3.53858232 8.60649430
6.00019448 0.01445998 31.69863493
9.90105290 2.33378701 6.14752675
7.68024645 7.23842056 16.29845712
8.89906763 5.00577762 10.05636805
8.43159072 9.78995763 19.21469202
9.32696285 0.12192130 24.18320027
5.18652490 4.95909938 14.36666641
9.40107291 10.39033173 28.67575511
5.05808890 8.99053770 8.60392919
4.11265310 10.36413459 26.32230432
10.26429656 3.13760070 30.65776646
2.07297619 7.53222322 5.95768414
2.68730795 7.55337878 27.93178112
5.78392942 7.36952720 10.61549096
6.45689755 2.75678502 16.95214235
3.66435026 3.73621270 22.17792053
2.94336974 4.98723456 17.05767692
3.91439765 5.08901837 12.67258835
2.99199387 2.72431622 8.91525204
10.52263968 10.32644312 13.55767114
7.52207333 8.51777046 3.38450432
8.27988414 5.33205266 17.22336469
10.27977014 3.97408525 8.25113855
4.12818582 1.87328019 16.36724200
10.32788490 2.08784576 25.84027397
4.17665248 3.41235731 6.42316684
2.91409082 8.15027842 6.78765582
4.68661614 1.65825363 6.73836181
4.10701995 9.24916754 17.92607857
8.25218822 2.50287442 6.83261212
5.53507494 8.95476154 10.83874284
4.62665392 2.77170634 9.57226378
10.01183378 0.78331030 10.70772275
3.89779051 6.02119773 22.56134375
9.08686363 4.11262578 30.25260252
2.25955621 7.66925779 6.01972236
5.40688411 8.43306610 19.33528709
0.03591986 4.03253480 21.37655383
11.15910062 9.69558330 11.06291099
6.24736706 0.15376133 15.48703087
6.01243014 5.21761419 4.80522424
4.04380827 10.91147882 20.55191778
8.75103634 3.55663504 8.83444352
8.12697715 8.28924029 22.01894410
0.06733082 8.85277613 16.70419066
10.17937995 3.44851987 1.52926315
0.87912754 8.57219149 2.62289696
7.36397458 8.82958910 25.71568916
0.05625054 7.03448760 11.73722141
8.89944048 8.58204906 5.50895126
10.29878954 3.24917264 4.50266170
5.20625470 4.31254611 8.77282585
4.16088176 4.56598834 12.39093839
7.39533402 6.87159122 11.14758061
6.17772747 3.47252248 9.86554015
7.24100731 8.48251298 21.68223552
2.80002643 7.90895986 29.18905859
9.98171832 7.53173702 12.07668625
4.73157574 4.49491504 15.95110709
7.47534032 8.83464490 31.67239061
9.23311413 4.67538366 5.86711642
9.42041554 5.60507976 7.25867698
1.90084283 7.08287216 22.10287824
5.45545157 3.04847222 1.01636986
3.96916621 10.67585467 8.18918327
10.21611584 5.53580563 15.28137058
4.41198587 5.99821645 2.52248450
6.03980597 7.30799418 18.90528433
6.90452134 8.27685410 14.69161638
7.21588526 6.75227213 0.41342530
7.70310038 4.17182763 18.53410572
4.51526477 3.50591214 12.98934727
0.02531256 1.02859960 13.89020076
10.76304925 0.97993515 15.73125268
6.48484424 10.77578678 10.56254094
7.02576302 10.39227459 6.93524106
9.09692672 2.60935752 25.81368134
1.31366626 8.81486514 14.78029842
1.89621981 7.42789253 19.53572386
4.22736026 2.78774530 24.68028884
10.99548722 8.13346901 7.59641036
10.56623198 1.88013806 9.96198167
3.92888104 1.66696656 10.29966905
8.17256765 7.75359032 11.84992805
5.94895650 7.89207026 14.93492677
9.15406408 2.06106074 10.09289646
5.35274622 10.02797477 4.79738473
8.39972358 2.76442645 10.37738174
4.73332586 9.72629549 6.05542846
0.15156411 5.98110106 4.96812301
5.44494922 7.23782282 21.81903415
5.75263898 8.86185182 7.33061437
0.36638482 0.68318522 13.43352535
6.06784752 9.48175558 26.44139959
8.62201547 2.22245330 7.94535221
7.35508155 8.83300466 27.62250757
4.90723195 6.86381405 14.72485295
4.25204920 9.01171578 14.51431580
2.45378750 5.31126322 13.10777348
5.34663898 0.35440563 16.31368350
4.42254400 7.78828770 12.83982613
2.56164888 9.84849522 9.98931560
1.21416445 5.64754501 0.34863631
5.23361216 9.55646832 22.39115692
9.41559875 2.87781738 17.78875376
9.87572062 9.51192805 10.29398836
10.50920270 10.56621686 2.85659168
9.21660432 11.13385269 4.31634064
6.40583854 1.56372899 7.45771309
0.22196093 1.48280082 1.68956960
2.26028578 8.95507592 25.13944868
7.89109384 3.25546738 25.56179953
9.44358610 8.47910090 10.97197196
10.33266875 8.92080235 9.37440410
10.35540834 7.43981605 12.47817182
9.77219152 7.34549491 9.27067907
9.33362774 4.56142131 5.86973336
2.88685051 2.81764750 5.87627168
2.92091688 5.77080862 5.53056012
6.59953515 2.69661694 1.11622018
5.30185746 9.35435446 19.41083125
0.27527046 2.79888582 25.03994634
7.90302800 10.50791146 23.82937672
0.67115216 6.82315581 19.07309884
2.88609922 9.72176464 13.54720302
6.40523509 9.42241955 8.15773907
2.34983258 5.86688626 30.55997905
2.81822195 4.27657294 8.41359895
1.05571133 7.84733981 9.81253472
9.26058571 2.21259483 21.35447939
10.46492160 10.57601586 21.83033074
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 73817
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 73840
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 73840
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 73844
maximum and minimum number of plane-waves per node : 73844 73817
maximum number of plane-waves: 73844
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 52
IXMIN= -18 IYMIN= -18 IZMIN= -52
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 210 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 650578. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 13871. kBytes
fftplans : 35868. kBytes
grid : 100803. kBytes
one-center: 414. kBytes
wavefun : 469622. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ =105
(NGX =112 NGY =112 NGZ =320)
gives a total of 143745 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 648.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 1023 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.111
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 3400
total energy-change (2. order) : 0.6619961E+04 (-0.2420280E+05)
number of electron 648.0000000 magnetization
augmentation part 648.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -65251.99806622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.83432050
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = -0.02259657
eigenvalues EBANDS = -2388.13047399
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6619.96070163 eV
energy without entropy = 6619.98329820 energy(sigma->0) = 6619.96823382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4128
total energy-change (2. order) :-0.4868790E+04 (-0.4678818E+04)
number of electron 648.0000000 magnetization
augmentation part 648.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -65251.99806622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.83432050
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = -0.00244550
eigenvalues EBANDS = -7256.94078504
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1751.17054165 eV
energy without entropy = 1751.17298715 energy(sigma->0) = 1751.17135682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.8542535E+03 (-0.8093050E+03)
number of electron 648.0000000 magnetization
augmentation part 648.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -65251.99806622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.83432050
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = -0.01739366
eigenvalues EBANDS = -8111.17934129
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 896.91703725 eV
energy without entropy = 896.93443091 energy(sigma->0) = 896.92283514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) :-0.5288334E+02 (-0.4949779E+02)
number of electron 648.0000000 magnetization
augmentation part 648.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -65251.99806622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.83432050
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = -0.02778235
eigenvalues EBANDS = -8164.05228827
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 844.03370158 eV
energy without entropy = 844.06148393 energy(sigma->0) = 844.04296236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) :-0.2187664E+01 (-0.2138430E+01)
number of electron 647.9999827 magnetization
augmentation part 50.8156218 magnetization
Broyden mixing:
rms(total) = 0.33549E+03 rms(broyden)= 0.33549E+03
rms(prec ) = 0.33551E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -65251.99806622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.83432050
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = -0.02462323
eigenvalues EBANDS = -8166.24311176
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 841.84603721 eV
energy without entropy = 841.87066044 energy(sigma->0) = 841.85424495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4960
total energy-change (2. order) :-0.5014188E+03 (-0.4516262E+03)
number of electron 647.9999717 magnetization
augmentation part 28.0991341 magnetization
Broyden mixing:
rms(total) = 0.15326E+03 rms(broyden)= 0.15325E+03
rms(prec ) = 0.15393E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7289
1.7289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -66763.95708996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1973.97938671
PAW double counting = 13365227.33945940-13364786.57404477
entropy T*S EENTRO = 0.02149585
eigenvalues EBANDS = -7211.22270531
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 340.42722323 eV
energy without entropy = 340.40572738 energy(sigma->0) = 340.42005795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 5936
total energy-change (2. order) :-0.2050354E+05 (-0.2618362E+05)
number of electron 647.9999719 magnetization
augmentation part 17.1427975 magnetization
Broyden mixing:
rms(total) = 0.17639E+03 rms(broyden)= 0.17639E+03
rms(prec ) = 0.18446E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9592
1.7459 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -65996.40886595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1892.90691177
PAW double counting = 38726348.75035629-38725913.53313847
entropy T*S EENTRO = 0.01504305
eigenvalues EBANDS = -28395.68312358
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20163.11209557 eV
energy without entropy = -20163.12713862 energy(sigma->0) = -20163.11710992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4552
total energy-change (2. order) : 0.1219768E+05 (-0.2302988E+04)
number of electron 647.9999706 magnetization
augmentation part 31.4736925 magnetization
Broyden mixing:
rms(total) = 0.14778E+03 rms(broyden)= 0.14778E+03
rms(prec ) = 0.15555E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8573
1.6231 0.4744 0.4744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -63962.61474819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1823.32643241
PAW double counting = 40370229.33235683-40369788.92066326
entropy T*S EENTRO = -0.00487971
eigenvalues EBANDS = -18167.39085794
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7965.43163855 eV
energy without entropy = -7965.42675884 energy(sigma->0) = -7965.43001198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 5752
total energy-change (2. order) : 0.9254355E+04 (-0.7577035E+04)
number of electron 647.9999843 magnetization
augmentation part 35.7929592 magnetization
Broyden mixing:
rms(total) = 0.65714E+02 rms(broyden)= 0.65713E+02
rms(prec ) = 0.67016E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7827
1.1036 0.7567 0.6351 0.6351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -65333.52279831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1866.32417838
PAW double counting = 37370947.14029713-37370528.15543423
entropy T*S EENTRO = -0.01035934
eigenvalues EBANDS = -7563.69310823
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1288.92349672 eV
energy without entropy = 1288.93385606 energy(sigma->0) = 1288.92694983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4840
total energy-change (2. order) :-0.9829316E+03 (-0.2876988E+04)
number of electron 647.9999737 magnetization
augmentation part 34.9890352 magnetization
Broyden mixing:
rms(total) = 0.55317E+02 rms(broyden)= 0.55315E+02
rms(prec ) = 0.57758E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8405
1.9627 0.5137 0.5137 0.7341 0.4783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -63332.75643537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1889.27600230
PAW double counting = 33282374.84588869-33281960.96668428
entropy T*S EENTRO = 0.00418077
eigenvalues EBANDS = -10565.25179503
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 305.99187841 eV
energy without entropy = 305.98769763 energy(sigma->0) = 305.99048482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 5624
total energy-change (2. order) :-0.2451209E+04 (-0.5327740E+04)
number of electron 647.9999978 magnetization
augmentation part 24.2558026 magnetization
Broyden mixing:
rms(total) = 0.63067E+02 rms(broyden)= 0.63065E+02
rms(prec ) = 0.71462E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8221
2.2464 0.9231 0.5197 0.5197 0.4953 0.2280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -66502.68190852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1874.65577736
PAW double counting = 37671325.45298429-37670915.83380345
entropy T*S EENTRO = 0.01139292
eigenvalues EBANDS = -9827.66189993
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2145.21673602 eV
energy without entropy = -2145.22812894 energy(sigma->0) = -2145.22053366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4512
total energy-change (2. order) : 0.9356350E+03 (-0.1777224E+04)
number of electron 647.9999842 magnetization
augmentation part 43.4764565 magnetization
Broyden mixing:
rms(total) = 0.67345E+02 rms(broyden)= 0.67343E+02
rms(prec ) = 0.71401E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7432
2.2073 1.0228 0.5247 0.5247 0.3953 0.2637 0.2637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -62506.49075877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.26373308
PAW double counting = 41531043.91553082-41530625.88253523
entropy T*S EENTRO = 0.03721238
eigenvalues EBANDS = -12812.26561471
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1209.58171112 eV
energy without entropy = -1209.61892349 energy(sigma->0) = -1209.59411524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4136
total energy-change (2. order) : 0.6087421E+03 (-0.4958785E+03)
number of electron 647.9999694 magnetization
augmentation part 50.9352500 magnetization
Broyden mixing:
rms(total) = 0.86021E+02 rms(broyden)= 0.86020E+02
rms(prec ) = 0.88091E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6827
2.2252 1.0100 0.5277 0.5277 0.4152 0.2307 0.2626 0.2626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -62698.51687950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1783.49061148
PAW double counting = 41700176.00326169-41699759.49934247
entropy T*S EENTRO = -0.06386122
eigenvalues EBANDS = -12003.09416966
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -600.83965836 eV
energy without entropy = -600.77579714 energy(sigma->0) = -600.81837129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4064
total energy-change (2. order) :-0.6983503E+02 (-0.7427372E+02)
number of electron 647.9999616 magnetization
augmentation part 50.5726869 magnetization
Broyden mixing:
rms(total) = 0.88534E+02 rms(broyden)= 0.88534E+02
rms(prec ) = 0.90538E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6106
2.2240 1.0116 0.5279 0.5279 0.4155 0.2699 0.2699 0.2314 0.0177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -62697.80809817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1788.08551029
PAW double counting = 41751417.85573667-41751002.58562498
entropy T*S EENTRO = -0.00717378
eigenvalues EBANDS = -12077.05576328
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -670.67469193 eV
energy without entropy = -670.66751815 energy(sigma->0) = -670.67230067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4136
total energy-change (2. order) :-0.2635682E+01 (-0.3573365E+01)
number of electron 647.9999628 magnetization
augmentation part 50.7162998 magnetization
Broyden mixing:
rms(total) = 0.89221E+02 rms(broyden)= 0.89221E+02
rms(prec ) = 0.91197E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5527
2.2217 1.0160 0.5250 0.5250 0.4164 0.2717 0.2717 0.2306 0.0257 0.0232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -62697.87287358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1788.35419021
PAW double counting = 41752382.19908532-41751966.92507433
entropy T*S EENTRO = 0.01466250
eigenvalues EBANDS = -12079.92108529
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -673.31037387 eV
energy without entropy = -673.32503637 energy(sigma->0) = -673.31526137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4408
total energy-change (2. order) : 0.5584411E+02 (-0.3384649E+01)
number of electron 647.9999724 magnetization
augmentation part 51.8838338 magnetization
Broyden mixing:
rms(total) = 0.89639E+02 rms(broyden)= 0.89639E+02
rms(prec ) = 0.91448E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5074
2.2226 1.0149 0.5241 0.5241 0.4167 0.2659 0.2659 0.2305 0.0452 0.0452
0.0264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -62704.47538131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1789.27480880
PAW double counting = 41761883.12493034-41761467.55295324
entropy T*S EENTRO = 0.04334814
eigenvalues EBANDS = -12018.72173404
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -617.46625999 eV
energy without entropy = -617.50960813 energy(sigma->0) = -617.48070937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4024
total energy-change (2. order) : 0.6621881E+01 (-0.8568604E+00)
number of electron 647.9999678 magnetization
augmentation part 51.2689283 magnetization
Broyden mixing:
rms(total) = 0.90147E+02 rms(broyden)= 0.90147E+02
rms(prec ) = 0.92019E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4924
2.2270 1.0228 0.5268 0.5268 0.4145 0.2753 0.2753 0.2371 0.1602 0.1602
0.0539 0.0291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -62707.70036495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1789.48677787
PAW double counting = 41781997.74198800-41781582.05394999
entropy T*S EENTRO = 0.08869293
eigenvalues EBANDS = -12009.24824371
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -610.84437855 eV
energy without entropy = -610.93307148 energy(sigma->0) = -610.87394286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4088
total energy-change (2. order) : 0.2480176E+02 (-0.1123870E+02)
number of electron 647.9999689 magnetization
augmentation part 52.3631139 magnetization
Broyden mixing:
rms(total) = 0.90835E+02 rms(broyden)= 0.90834E+02
rms(prec ) = 0.92544E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4608
2.2266 1.0238 0.5261 0.5261 0.4149 0.2706 0.2706 0.2382 0.1618 0.1618
0.0855 0.0549 0.0293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -62687.68597979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1788.10258745
PAW double counting = 41792186.58783021-41791770.84879519
entropy T*S EENTRO = 0.01838278
eigenvalues EBANDS = -12003.05736230
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -586.04261553 eV
energy without entropy = -586.06099831 energy(sigma->0) = -586.04874312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3888
total energy-change (2. order) : 0.8289011E+01 (-0.7246192E+00)
number of electron 647.9999707 magnetization
augmentation part 53.3542352 magnetization
Broyden mixing:
rms(total) = 0.90961E+02 rms(broyden)= 0.90961E+02
rms(prec ) = 0.92550E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4488
2.2262 1.0272 0.5273 0.5273 0.4136 0.2740 0.2740 0.2400 0.2018 0.2018
0.1429 0.1429 0.0556 0.0293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -62684.85710246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1788.26204156
PAW double counting = 41796421.40302700-41796005.58574764
entropy T*S EENTRO = 0.02256108
eigenvalues EBANDS = -11997.83910520
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -577.75360435 eV
energy without entropy = -577.77616543 energy(sigma->0) = -577.76112471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3472
total energy-change (2. order) : 0.1489125E+02 (-0.2791380E+00)
number of electron 647.9999700 magnetization
augmentation part 53.5750747 magnetization
Broyden mixing:
rms(total) = 0.91647E+02 rms(broyden)= 0.91647E+02
rms(prec ) = 0.93210E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4569
2.2265 1.0271 0.5281 0.5281 0.3342 0.3342 0.4115 0.2646 0.2646 0.2403
0.2411 0.2411 0.1271 0.0558 0.0293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -62669.64838883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1787.14201430
PAW double counting = 41809285.38947528-41808869.53579202
entropy T*S EENTRO = -0.00600123
eigenvalues EBANDS = -11997.04438001
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -562.86235120 eV
energy without entropy = -562.85634997 energy(sigma->0) = -562.86035079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3704
total energy-change (2. order) : 0.2180135E+02 (-0.3381095E+00)
number of electron 647.9999702 magnetization
augmentation part 54.9915499 magnetization
Broyden mixing:
rms(total) = 0.90540E+02 rms(broyden)= 0.90540E+02
rms(prec ) = 0.91987E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4334
2.2272 1.0255 0.5278 0.5278 0.3525 0.3525 0.4125 0.2719 0.2719 0.2398
0.2429 0.2429 0.1244 0.0559 0.0293 0.0300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -62664.72936888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1785.70830381
PAW double counting = 41848010.52138301-41847594.59498660
entropy T*S EENTRO = 0.04945001
eigenvalues EBANDS = -11978.85650551
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -541.06100285 eV
energy without entropy = -541.11045285 energy(sigma->0) = -541.07748618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3536
total energy-change (2. order) :-0.6835126E+00 (-0.1223374E-01)
number of electron 647.9999701 magnetization
augmentation part 54.9688273 magnetization
Broyden mixing:
rms(total) = 0.90605E+02 rms(broyden)= 0.90605E+02
rms(prec ) = 0.92053E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4396
2.2243 1.0249 0.5261 0.5261 0.4347 0.4347 0.4123 0.2833 0.2833 0.2682
0.2682 0.2407 0.1609 0.1609 0.1389 0.0558 0.0293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -62663.43485649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1785.74366881
PAW double counting = 41842567.69632725-41842151.77253055
entropy T*S EENTRO = 0.03306068
eigenvalues EBANDS = -11980.85090644
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -541.74451542 eV
energy without entropy = -541.77757610 energy(sigma->0) = -541.75553565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3832
total energy-change (2. order) :-0.2105706E+01 (-0.1858174E+01)
number of electron 647.9999697 magnetization
augmentation part 53.7749940 magnetization
Broyden mixing:
rms(total) = 0.91908E+02 rms(broyden)= 0.91908E+02
rms(prec ) = 0.93472E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4582
2.2234 1.0245 0.5796 0.5796 0.5265 0.5265 0.3570 0.3570 0.4120 0.3021
0.3021 0.2383 0.2111 0.2111 0.1559 0.1559 0.0558 0.0293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -62700.75094356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1786.93511086
PAW double counting = 41832764.50113790-41832348.73243228
entropy T*S EENTRO = 0.03762233
eigenvalues EBANDS = -11946.68143817
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -543.85022160 eV
energy without entropy = -543.88784393 energy(sigma->0) = -543.86276238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3760
total energy-change (2. order) : 0.3143925E+02 (-0.1382616E+01)
number of electron 647.9999713 magnetization
augmentation part 53.3811820 magnetization
Broyden mixing:
rms(total) = 0.91325E+02 rms(broyden)= 0.91325E+02
rms(prec ) = 0.92804E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4552
2.2233 1.0246 0.6571 0.6571 0.5291 0.5291 0.3851 0.3851 0.4125 0.3123
0.3123 0.2388 0.2269 0.2269 0.1508 0.1508 0.1416 0.0558 0.0293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -62739.22945962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1787.72465829
PAW double counting = 41878549.25136144-41878133.79428869
entropy T*S EENTRO = -0.00166030
eigenvalues EBANDS = -11877.20230210
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -512.41096966 eV
energy without entropy = -512.40930936 energy(sigma->0) = -512.41041623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3648
total energy-change (2. order) : 0.6874781E+01 (-0.1415369E+01)
number of electron 647.9999728 magnetization
augmentation part 53.4413832 magnetization
Broyden mixing:
rms(total) = 0.91602E+02 rms(broyden)= 0.91602E+02
rms(prec ) = 0.93088E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4804
2.2284 1.0307 0.8567 0.8567 0.5393 0.5393 0.4490 0.4490 0.4113 0.3588
0.3588 0.2718 0.2718 0.2444 0.1720 0.1720 0.1562 0.1562 0.0558 0.0293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -62749.26976163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1788.17295149
PAW double counting = 41890859.65851839-41890444.42127355
entropy T*S EENTRO = 0.02998166
eigenvalues EBANDS = -11860.54732642
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -505.53618875 eV
energy without entropy = -505.56617041 energy(sigma->0) = -505.54618263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3920
total energy-change (2. order) : 0.4105884E+02 (-0.4856316E+01)
number of electron 647.9999699 magnetization
augmentation part 54.3623124 magnetization
Broyden mixing:
rms(total) = 0.92968E+02 rms(broyden)= 0.92967E+02
rms(prec ) = 0.94223E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4855
2.2423 0.9607 0.9607 1.0157 0.5459 0.5459 0.4864 0.4864 0.3912 0.3912
0.4088 0.3012 0.3012 0.2413 0.1764 0.1764 0.1687 0.1687 0.1418 0.0558
0.0293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -62765.66726340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1789.73589862
PAW double counting = 41980039.40088794-41979625.30018847
entropy T*S EENTRO = -0.06706375
eigenvalues EBANDS = -11803.42034204
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.47734978 eV
energy without entropy = -464.41028603 energy(sigma->0) = -464.45499520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3880
total energy-change (2. order) :-0.3364943E+02 (-0.2429396E+01)
number of electron 647.9999709 magnetization
augmentation part 54.1795569 magnetization
Broyden mixing:
rms(total) = 0.96967E+02 rms(broyden)= 0.96967E+02
rms(prec ) = 0.98337E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4879
2.2505 1.0747 1.0747 1.0142 0.5129 0.5129 0.5523 0.5523 0.4077 0.4077
0.4006 0.3184 0.3184 0.2415 0.2010 0.2010 0.1644 0.1644 0.1608 0.0293
0.0558 0.1187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -62773.69055960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1792.13242149
PAW double counting = 42080291.41196942-42079877.88079514
entropy T*S EENTRO = -0.05944111
eigenvalues EBANDS = -11830.88109915
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.12678278 eV
energy without entropy = -498.06734167 energy(sigma->0) = -498.10696908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3928
total energy-change (2. order) :-0.5778428E+01 (-0.1628630E+01)
number of electron 647.9999722 magnetization
augmentation part 54.3253766 magnetization
Broyden mixing:
rms(total) = 0.97797E+02 rms(broyden)= 0.97797E+02
rms(prec ) = 0.99099E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4964
2.2453 1.1636 1.1636 1.0108 0.5519 0.5519 0.5320 0.5320 0.4419 0.4419
0.4031 0.3386 0.3386 0.2694 0.2694 0.2446 0.1702 0.1702 0.1829 0.1829
0.0293 0.0558 0.1269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -62778.59188490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1793.47602946
PAW double counting = 42189729.61165097-42189316.87407554
entropy T*S EENTRO = -0.05088396
eigenvalues EBANDS = -11832.31676797
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -503.90521062 eV
energy without entropy = -503.85432667 energy(sigma->0) = -503.88824930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3856
total energy-change (2. order) :-0.3289745E+02 (-0.2848889E+01)
number of electron 647.9999582 magnetization
augmentation part 55.0491909 magnetization
Broyden mixing:
rms(total) = 0.97404E+02 rms(broyden)= 0.97403E+02
rms(prec ) = 0.98722E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4753
2.2459 1.1194 1.1194 1.0100 0.5382 0.5382 0.5388 0.5388 0.4336 0.4336
0.4026 0.3372 0.3372 0.2647 0.2647 0.2445 0.1698 0.1698 0.1845 0.1845
0.1274 0.0558 0.0293 0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -62763.73797977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1793.71003600
PAW double counting = 42389396.74059365-42388986.10140670
entropy T*S EENTRO = -0.03287472
eigenvalues EBANDS = -11878.22174575
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -536.80265597 eV
energy without entropy = -536.76978125 energy(sigma->0) = -536.79169773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.3170126E+01 (-0.4987030E+00)
number of electron 647.9999587 magnetization
augmentation part 55.0535038 magnetization
Broyden mixing:
rms(total) = 0.96883E+02 rms(broyden)= 0.96883E+02
rms(prec ) = 0.98232E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4770
2.2426 1.1860 1.1860 1.0106 0.5532 0.5532 0.5344 0.5344 0.4025 0.4025
0.4007 0.2927 0.2927 0.3243 0.3243 0.2580 0.2580 0.2463 0.1694 0.1694
0.1857 0.1857 0.0293 0.0558 0.1284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -62769.04724570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1793.21909378
PAW double counting = 42333679.94516121-42333268.36843044
entropy T*S EENTRO = -0.00224647
eigenvalues EBANDS = -11870.21958346
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -533.63252976 eV
energy without entropy = -533.63028329 energy(sigma->0) = -533.63178094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 4024
total energy-change (2. order) :-0.6027100E+01 (-0.2240828E+00)
number of electron 647.9999586 magnetization
augmentation part 55.2648261 magnetization
Broyden mixing:
rms(total) = 0.96950E+02 rms(broyden)= 0.96950E+02
rms(prec ) = 0.98293E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4731
2.2397 1.2236 1.2236 1.0116 0.5702 0.5702 0.5355 0.5355 0.4036 0.4036
0.3820 0.3820 0.4000 0.3260 0.3260 0.2587 0.2587 0.2472 0.1695 0.1695
0.1859 0.1859 0.0293 0.1280 0.0558 0.0796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -62764.73276424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1793.39363420
PAW double counting = 42341886.49355461-42341475.13840373
entropy T*S EENTRO = 0.05547013
eigenvalues EBANDS = -11880.57184187
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -539.65962956 eV
energy without entropy = -539.71509970 energy(sigma->0) = -539.67811961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3992
total energy-change (2. order) :-0.5657013E+01 (-0.1461726E+00)
number of electron 647.9999592 magnetization
augmentation part 54.8410146 magnetization
Broyden mixing:
rms(total) = 0.97123E+02 rms(broyden)= 0.97123E+02
rms(prec ) = 0.98478E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5253
2.2268 1.5884 1.5884 1.0177 0.7660 0.7660 0.5149 0.5149 0.5607 0.5607
0.4378 0.4378 0.4053 0.3605 0.3605 0.2870 0.2870 0.2386 0.2124 0.2124
0.1694 0.1694 0.1749 0.0293 0.0558 0.1287 0.1111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -62771.56042819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1794.12943205
PAW double counting = 42344048.38371652-42343637.44102501
entropy T*S EENTRO = 0.04056469
eigenvalues EBANDS = -11879.70962375
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -545.31664238 eV
energy without entropy = -545.35720707 energy(sigma->0) = -545.33016394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 4144
total energy-change (2. order) :-0.3167283E+03 (-0.9211188E+02)
number of electron 647.9999699 magnetization
augmentation part 61.2396921 magnetization
Broyden mixing:
rms(total) = 0.96780E+02 rms(broyden)= 0.96779E+02
rms(prec ) = 0.97322E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5064
2.2258 1.5795 1.5795 1.0183 0.7625 0.7625 0.5145 0.5145 0.5602 0.5602
0.4376 0.4376 0.4049 0.3611 0.3611 0.2870 0.2870 0.2376 0.2136 0.2136
0.1694 0.1694 0.1753 0.0558 0.1287 0.0293 0.1105 0.0219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -62861.66776619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.99440175
PAW double counting = 42916494.46720015-42916096.71255332
entropy T*S EENTRO = -0.05117011
eigenvalues EBANDS = -12112.91576961
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -862.04493601 eV
energy without entropy = -861.99376590 energy(sigma->0) = -862.02787931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 4064
total energy-change (2. order) : 0.9584854E+02 (-0.3798270E+02)
number of electron 647.9999685 magnetization
augmentation part 63.0007918 magnetization
Broyden mixing:
rms(total) = 0.98124E+02 rms(broyden)= 0.98124E+02
rms(prec ) = 0.98602E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5002
2.2220 1.6062 1.6062 1.0217 0.7720 0.7720 0.5597 0.5597 0.5144 0.5144
0.4357 0.4357 0.4031 0.3592 0.3592 0.2850 0.2850 0.2375 0.2132 0.2132
0.1695 0.1695 0.1754 0.0293 0.1463 0.1463 0.0558 0.1287 0.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -62831.30287430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1806.94994235
PAW double counting = 42874426.06006223-42874024.99829810
entropy T*S EENTRO = -0.00685694
eigenvalues EBANDS = -12043.73909272
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -766.19639617 eV
energy without entropy = -766.18953922 energy(sigma->0) = -766.19411052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 4000
total energy-change (2. order) :-0.8910703E+02 (-0.1550781E+02)
number of electron 647.9999693 magnetization
augmentation part 63.4483432 magnetization
Broyden mixing:
rms(total) = 0.98589E+02 rms(broyden)= 0.98589E+02
rms(prec ) = 0.99056E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5023
2.2208 1.6513 1.6513 1.0216 0.7893 0.7893 0.5582 0.5582 0.5117 0.5117
0.4235 0.4235 0.3232 0.3232 0.4044 0.3581 0.3581 0.2842 0.2842 0.2367
0.2150 0.2150 0.1694 0.1694 0.1755 0.0293 0.0558 0.1287 0.1240 0.1041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -62863.43391322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.77850233
PAW double counting = 42886029.99847358-42885630.22861825
entropy T*S EENTRO = 0.00920676
eigenvalues EBANDS = -12102.26780073
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -855.30342821 eV
energy without entropy = -855.31263496 energy(sigma->0) = -855.30649712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3960
total energy-change (2. order) :-0.1438733E+03 (-0.9328970E+01)
number of electron 647.9999754 magnetization
augmentation part 62.5210921 magnetization
Broyden mixing:
rms(total) = 0.99657E+02 rms(broyden)= 0.99657E+02
rms(prec ) = 0.10014E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5025
2.2145 1.6677 1.6677 1.0325 0.8104 0.8104 0.5555 0.5555 0.5106 0.5106
0.4519 0.4519 0.4195 0.4195 0.3919 0.3624 0.3624 0.2865 0.2865 0.0293
0.2392 0.2141 0.2141 0.1748 0.1695 0.1695 0.0558 0.1540 0.1540 0.1287
0.1074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -62884.48792743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.71631233
PAW double counting = 42916666.00916532-42916268.14943221
entropy T*S EENTRO = -0.02286553
eigenvalues EBANDS = -12227.08267023
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -999.17669644 eV
energy without entropy = -999.15383091 energy(sigma->0) = -999.16907460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 4344
total energy-change (2. order) :-0.3690905E+04 (-0.2656138E+04)
number of electron 647.9999700 magnetization
augmentation part 62.1702189 magnetization
Broyden mixing:
rms(total) = 0.11252E+03 rms(broyden)= 0.11250E+03
rms(prec ) = 0.11291E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4873
2.2147 1.6660 1.6660 1.0332 0.8094 0.8094 0.5106 0.5106 0.5554 0.5554
0.4550 0.4550 0.4197 0.4197 0.3910 0.3626 0.3626 0.2868 0.2868 0.0293
0.2396 0.2137 0.2137 0.1695 0.1695 0.1747 0.1582 0.1582 0.0558 0.1287
0.1073 0.0058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -62846.41924518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.74380428
PAW double counting = 42922325.82010873-42921929.32251357
entropy T*S EENTRO = -0.12766506
eigenvalues EBANDS = -15954.61696131
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4690.08175079 eV
energy without entropy = -4689.95408573 energy(sigma->0) = -4690.03919577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) : 0.3711693E+04 (-0.1247025E+06)
number of electron 648.0024979 magnetization
augmentation part 62.6367066 magnetization
Broyden mixing:
rms(total) = 0.10020E+03 rms(broyden)= 0.10018E+03
rms(prec ) = 0.10060E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4729
2.2147 1.6655 1.6655 1.0339 0.8075 0.8075 0.5551 0.5551 0.5116 0.5116
0.4455 0.4455 0.4182 0.4182 0.3911 0.3623 0.3623 0.2866 0.2866 0.2399
0.2136 0.2136 0.1746 0.1694 0.1694 0.1594 0.1594 0.1287 0.0558 0.0293
0.0376 0.1072 0.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -62843.68375290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1817.16155958
PAW double counting = 42923453.25999683-42923043.87786147
entropy T*S EENTRO = -0.04339614
eigenvalues EBANDS = -12262.04592759
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -978.38866037 eV
energy without entropy = -978.34526423 energy(sigma->0) = -978.37419499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1051533E+02 (-0.1758649E+03)
number of electron 647.9999791 magnetization
augmentation part 63.3764738 magnetization
Broyden mixing:
rms(total) = 0.10066E+03 rms(broyden)= 0.10066E+03
rms(prec ) = 0.10110E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4616
2.2152 1.6676 1.6676 1.0328 0.8098 0.8098 0.5557 0.5557 0.5121 0.5121
0.4461 0.4461 0.4190 0.4190 0.3916 0.3624 0.3624 0.2867 0.2867 0.2396
0.2138 0.2138 0.1746 0.1695 0.1695 0.1579 0.1579 0.0713 0.0293 0.1287
0.0558 0.1073 0.0053 0.0435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -62849.71378513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.24356738
PAW double counting = 42923774.39040492-42923377.06969569
entropy T*S EENTRO = -0.11655008
eigenvalues EBANDS = -12230.44799355
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -967.87333083 eV
energy without entropy = -967.75678075 energy(sigma->0) = -967.83448081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3768
total energy-change (2. order) :-0.4865321E+02 (-0.4438980E+02)
number of electron 647.9999717 magnetization
augmentation part 63.8793626 magnetization
Broyden mixing:
rms(total) = 0.10048E+03 rms(broyden)= 0.10048E+03
rms(prec ) = 0.10092E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4490
2.2155 1.6674 1.6674 1.0328 0.8094 0.8094 0.5557 0.5557 0.5123 0.5123
0.4466 0.4466 0.4193 0.4193 0.3919 0.3625 0.3625 0.2866 0.2866 0.2396
0.2137 0.2137 0.1746 0.1695 0.1695 0.1581 0.1581 0.0789 0.1287 0.0293
0.0558 0.1073 0.0106 0.0053 0.0415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -62850.71003365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.77765580
PAW double counting = 42924647.61812025-42924250.29102873
entropy T*S EENTRO = -0.07347668
eigenvalues EBANDS = -12277.68849708
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1016.52653877 eV
energy without entropy = -1016.45306209 energy(sigma->0) = -1016.50204654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3656
total energy-change (2. order) : 0.2301472E+02 (-0.2852376E+01)
number of electron 647.9999715 magnetization
augmentation part 64.0171062 magnetization
Broyden mixing:
rms(total) = 0.10048E+03 rms(broyden)= 0.10048E+03
rms(prec ) = 0.10093E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4386
2.2158 1.6666 1.6666 1.0328 0.8099 0.8099 0.5558 0.5558 0.5127 0.5127
0.4456 0.4456 0.4192 0.4192 0.3920 0.3623 0.3623 0.2867 0.2867 0.2394
0.2139 0.2139 0.1746 0.1695 0.1695 0.1583 0.1583 0.1287 0.0599 0.0599
0.0293 0.1074 0.0558 0.0053 0.0434 0.0434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -62841.73997813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.08568330
PAW double counting = 42917174.44593784-42916776.83488189
entropy T*S EENTRO = -0.13165719
eigenvalues EBANDS = -12263.17764879
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -993.51182355 eV
energy without entropy = -993.38016636 energy(sigma->0) = -993.46793782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 4104
total energy-change (2. order) : 0.5803974E+01 (-0.2337461E+01)
number of electron 647.9999714 magnetization
augmentation part 64.1843987 magnetization
Broyden mixing:
rms(total) = 0.10042E+03 rms(broyden)= 0.10042E+03
rms(prec ) = 0.10086E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4271
2.2158 1.6667 1.6667 1.0327 0.8100 0.8100 0.5558 0.5558 0.5126 0.5126
0.4455 0.4455 0.4193 0.4193 0.3920 0.3623 0.3623 0.2867 0.2867 0.2394
0.2139 0.2139 0.1746 0.1695 0.1695 0.1583 0.1583 0.1287 0.1074 0.0605
0.0293 0.0344 0.0344 0.0558 0.0053 0.0464 0.0464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -62838.80501689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1812.69712256
PAW double counting = 42914983.89942153-42914586.08515905
entropy T*S EENTRO = -0.09297826
eigenvalues EBANDS = -12260.16196048
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -987.70784927 eV
energy without entropy = -987.61487101 energy(sigma->0) = -987.67685652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.3123815E+02 (-0.1445149E+01)
number of electron 647.9999649 magnetization
augmentation part 64.2896143 magnetization
Broyden mixing:
rms(total) = 0.10054E+03 rms(broyden)= 0.10054E+03
rms(prec ) = 0.10098E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4264
2.2144 1.6706 1.6706 1.0339 0.8117 0.8117 0.5568 0.5568 0.5123 0.5123
0.4384 0.4384 0.4191 0.4191 0.3905 0.3625 0.3625 0.2873 0.2873 0.1747
0.2393 0.2146 0.2146 0.1287 0.1287 0.1748 0.1694 0.1694 0.1584 0.1584
0.0293 0.1286 0.1075 0.0053 0.0558 0.0645 0.0645 0.0603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -62850.15528724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.40040970
PAW double counting = 42927576.71343306-42927179.42453405
entropy T*S EENTRO = 0.10463410
eigenvalues EBANDS = -12280.42537254
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1018.94599565 eV
energy without entropy = -1019.05062974 energy(sigma->0) = -1018.98087368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) :-0.3040924E+02 (-0.6630482E+00)
number of electron 647.9999651 magnetization
augmentation part 64.3502871 magnetization
Broyden mixing:
rms(total) = 0.10064E+03 rms(broyden)= 0.10064E+03
rms(prec ) = 0.10108E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4261
2.2145 1.6667 1.6667 1.0336 0.8094 0.8094 0.5571 0.5571 0.5104 0.5104
0.4488 0.4488 0.4224 0.4224 0.3889 0.3630 0.3630 0.2323 0.2323 0.2881
0.2881 0.1694 0.1694 0.2391 0.2159 0.2159 0.1695 0.1695 0.1758 0.0293
0.1545 0.1545 0.1282 0.0053 0.0558 0.1089 0.0706 0.0706 0.0830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -62848.72645411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.59187780
PAW double counting = 42928209.95966901-42927812.82431804
entropy T*S EENTRO = 0.01388283
eigenvalues EBANDS = -12312.21061927
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1049.35524047 eV
energy without entropy = -1049.36912330 energy(sigma->0) = -1049.35986808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 3664
total energy-change (2. order) : 0.2370469E+02 (-0.2515691E+00)
number of electron 647.9999651 magnetization
augmentation part 64.4182671 magnetization
Broyden mixing:
rms(total) = 0.10056E+03 rms(broyden)= 0.10056E+03
rms(prec ) = 0.10100E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4192
2.2145 1.6649 1.6649 1.0339 0.8083 0.8083 0.5576 0.5576 0.5078 0.5078
0.4508 0.4508 0.4236 0.4236 0.3886 0.3634 0.3634 0.2626 0.2626 0.2883
0.2883 0.1853 0.1853 0.2389 0.2163 0.2163 0.0293 0.1695 0.1695 0.1756
0.1565 0.1565 0.1284 0.0053 0.1082 0.0558 0.0739 0.0739 0.0655 0.0655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -62843.52256154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1812.75189883
PAW double counting = 42919092.74147412-42918695.13497519
entropy T*S EENTRO = -0.01728521
eigenvalues EBANDS = -12293.30981805
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.65054573 eV
energy without entropy = -1025.63326052 energy(sigma->0) = -1025.64478399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 3704
total energy-change (2. order) :-0.4859881E+02 (-0.7287654E+00)
number of electron 647.9999634 magnetization
augmentation part 64.5708852 magnetization
Broyden mixing:
rms(total) = 0.10064E+03 rms(broyden)= 0.10064E+03
rms(prec ) = 0.10108E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4242
2.2152 1.6685 1.6685 1.0331 0.8168 0.8168 0.5569 0.5569 0.5183 0.5183
0.4587 0.4587 0.3662 0.4262 0.4262 0.3874 0.3639 0.3639 0.2895 0.2895
0.2887 0.2887 0.2108 0.2108 0.2367 0.2191 0.2191 0.0293 0.1695 0.1695
0.1752 0.1632 0.1632 0.0053 0.0558 0.1289 0.0703 0.0703 0.1074 0.1074
0.1055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -62849.90520639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.82521425
PAW double counting = 42947110.77285180-42946713.91302508
entropy T*S EENTRO = 0.12847523
eigenvalues EBANDS = -12335.99838344
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1074.24935231 eV
energy without entropy = -1074.37782754 energy(sigma->0) = -1074.29217739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 3496
total energy-change (2. order) : 0.1641098E+02 (-0.6060724E+01)
number of electron 647.9999728 magnetization
augmentation part 64.6807551 magnetization
Broyden mixing:
rms(total) = 0.10077E+03 rms(broyden)= 0.10077E+03
rms(prec ) = 0.10120E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4288
2.2157 1.6687 1.6687 1.0332 0.8151 0.8151 0.5609 0.5609 0.5165 0.5165
0.4534 0.4534 0.4174 0.4174 0.3612 0.3612 0.4190 0.4190 0.3879 0.3632
0.3632 0.2836 0.2836 0.2183 0.2183 0.2329 0.2196 0.2196 0.0293 0.1696
0.1696 0.1727 0.1698 0.1698 0.0053 0.1296 0.0558 0.1158 0.1158 0.1042
0.0702 0.0702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -62871.58842435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.34121856
PAW double counting = 42982338.96894471-42981942.52966539
entropy T*S EENTRO = 0.06809194
eigenvalues EBANDS = -12298.93926340
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1057.83837661 eV
energy without entropy = -1057.90646855 energy(sigma->0) = -1057.86107393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) : 0.6411666E+01 (-0.8710938E+00)
number of electron 647.9999744 magnetization
augmentation part 64.4504684 magnetization
Broyden mixing:
rms(total) = 0.10066E+03 rms(broyden)= 0.10066E+03
rms(prec ) = 0.10110E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4226
2.2156 1.6690 1.6690 1.0330 0.8160 0.8160 0.4829 0.4829 0.5607 0.5607
0.5185 0.5185 0.4276 0.4276 0.3635 0.3635 0.4197 0.4197 0.3878 0.3637
0.3637 0.2846 0.2846 0.2204 0.2204 0.2340 0.2196 0.2196 0.0293 0.1696
0.1696 0.1735 0.1694 0.1694 0.0053 0.1294 0.0558 0.1142 0.1142 0.1045
0.0702 0.0702 0.0656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -62860.21093113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.65172095
PAW double counting = 42963362.55506813-42962965.10589168
entropy T*S EENTRO = -0.08470915
eigenvalues EBANDS = -12303.07268916
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1051.42671073 eV
energy without entropy = -1051.34200157 energy(sigma->0) = -1051.39847434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 3488
total energy-change (2. order) : 0.5024160E+01 (-0.9296967E-01)
number of electron 647.9999744 magnetization
augmentation part 64.4990315 magnetization
Broyden mixing:
rms(total) = 0.10051E+03 rms(broyden)= 0.10051E+03
rms(prec ) = 0.10095E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4365
2.2137 1.6718 1.6718 1.0363 0.8270 0.8270 0.6482 0.6482 0.5320 0.5320
0.5548 0.5548 0.4826 0.4826 0.3717 0.3717 0.4264 0.4264 0.3635 0.3635
0.3848 0.2743 0.2743 0.2778 0.2778 0.2369 0.2369 0.0293 0.2342 0.2342
0.1696 0.1696 0.1906 0.1906 0.1889 0.1579 0.0053 0.0558 0.1301 0.1183
0.1183 0.0702 0.0702 0.1039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -62861.84432110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.87202337
PAW double counting = 42963582.17501660-42963184.77898172
entropy T*S EENTRO = -0.07551905
eigenvalues EBANDS = -12296.59149044
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1046.40255103 eV
energy without entropy = -1046.32703198 energy(sigma->0) = -1046.37737801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 3976
total energy-change (2. order) :-0.6469520E+01 (-0.2103936E-01)
number of electron 647.9999747 magnetization
augmentation part 64.4569522 magnetization
Broyden mixing:
rms(total) = 0.10049E+03 rms(broyden)= 0.10049E+03
rms(prec ) = 0.10094E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3844
1.5026 1.5026 1.1034 1.1034 0.6165 0.6165 0.7391 0.7391 0.4172 0.4340
0.4340 0.4552 0.4552 0.4635 0.4635 0.3337 0.3337 0.3054 0.3054 0.2667
0.2667 0.0259 0.2478 0.2478 0.1688 0.1688 0.0053 0.2203 0.2203 0.0661
0.0661 0.0585 0.0931 0.0931 0.1607 0.1607 0.1703 0.1265 0.1185 0.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -62861.96168427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.89937098
PAW double counting = 42964129.84571706-42963732.49554998
entropy T*S EENTRO = -0.09430740
eigenvalues EBANDS = -12302.90633911
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1052.87207141 eV
energy without entropy = -1052.77776401 energy(sigma->0) = -1052.84063561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 5960
total energy-change (2. order) :-0.7406128E+06 (-0.6738502E+06)
number of electron 647.8805556 magnetization
augmentation part 24.3038742 magnetization
Broyden mixing:
rms(total) = 0.22870E+04 rms(broyden)= 0.22870E+04
rms(prec ) = 0.22874E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3750
1.5022 1.5022 1.1035 1.1035 0.6165 0.6165 0.7392 0.7392 0.4172 0.4340
0.4340 0.3337 0.3337 0.4552 0.4552 0.4636 0.4636 0.3054 0.3054 0.2667
0.2667 0.0260 0.1688 0.1688 0.2478 0.2478 0.0053 0.0000 0.2204 0.2204
0.0661 0.0661 0.0585 0.0931 0.0931 0.1703 0.1607 0.1607 0.1265 0.1185
0.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -79046.27027913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2684.77116423
PAW double counting = 45680443.85523855-45680446.37288196
entropy T*S EENTRO = -0.01608966
eigenvalues EBANDS = -737202.47082655
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -741665.66295322 eV
energy without entropy = -741665.64686356 energy(sigma->0) = -741665.65759000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 5792
total energy-change (2. order) : 0.5863908E+06 (-0.1126388E+05)
number of electron 648.1276544 magnetization
augmentation part 22.0877184 magnetization
Broyden mixing:
rms(total) = 0.22903E+04 rms(broyden)= 0.22903E+04
rms(prec ) = 0.22910E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3659
1.4935 1.4935 1.1058 1.1058 0.6161 0.6161 0.7379 0.7379 0.4180 0.4347
0.4347 0.4553 0.4553 0.4628 0.4628 0.3345 0.3345 0.3066 0.3066 0.2663
0.2663 0.2481 0.2481 0.1693 0.1693 0.2204 0.2204 0.0259 0.0053 0.0007
0.0007 0.0663 0.0663 0.0581 0.0932 0.0932 0.1607 0.1607 0.1701 0.1264
0.1187 0.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -79032.09151970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2690.96038494
PAW double counting = 45672627.17432015-45672605.53326729
entropy T*S EENTRO = -0.01463224
eigenvalues EBANDS = -150856.23104505
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -155274.89503787 eV
energy without entropy = -155274.88040563 energy(sigma->0) = -155274.89016046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 5936
total energy-change (2. order) :-0.5139773E+05 (-0.3378702E+04)
number of electron 648.0470725 magnetization
augmentation part 18.1616562 magnetization
Broyden mixing:
rms(total) = 0.23171E+04 rms(broyden)= 0.23171E+04
rms(prec ) = 0.23179E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3564
1.4609 1.4609 1.1114 1.1114 0.6156 0.6156 0.7396 0.7396 0.4186 0.4345
0.4345 0.4559 0.4559 0.4637 0.4637 0.3354 0.3354 0.3067 0.3067 0.2663
0.2663 0.2488 0.2488 0.1696 0.1696 0.2210 0.2210 0.0260 0.1611 0.1611
0.1689 0.0053 0.0009 0.0009 0.0007 0.0929 0.0929 0.0665 0.0665 0.0576
0.1273 0.1184 0.1002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -79079.02321279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2697.63867774
PAW double counting = 45703265.49994041-45703312.31440851
entropy T*S EENTRO = -0.01027853
eigenvalues EBANDS = -202145.25688248
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206672.62544285 eV
energy without entropy = -206672.61516432 energy(sigma->0) = -206672.62201667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) :-0.2705183E+10 (-0.2638779E+10)
number of electron 648.6797187 magnetization
augmentation part 13.0848781 magnetization
Broyden mixing:
rms(total) = 0.23095E+04 rms(broyden)= 0.23095E+04
rms(prec ) = 0.23103E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3490
1.5509 1.5509 1.0945 1.0945 0.6280 0.6280 0.6997 0.6997 0.3647 0.4379
0.4379 0.4510 0.4510 0.4520 0.4520 0.3398 0.3398 0.3130 0.3130 0.2595
0.2595 0.2503 0.2503 0.1711 0.1711 0.2212 0.2212 0.1713 0.1618 0.1618
0.0279 0.0053 0.0027 0.0027 0.0026 0.0026 0.0910 0.0910 0.0650 0.0650
0.0577 0.1225 0.1225 0.1001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -78873.98762980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2690.87788752
PAW double counting = 45625767.09847552-26656037.59756288
entropy T*S EENTRO = 0.00878199
eigenvalues EBANDS = ******************
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 3872
total energy-change (2. order) : 0.2687009E+10 (-0.1762294E+08)
number of electron 656.3447105 magnetization
augmentation part 18.6846391 magnetization
Broyden mixing:
rms(total) = 0.30763E+03 rms(broyden)= 0.30762E+03
rms(prec ) = 0.31405E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3220
1.9744 1.0704 1.0704 0.6859 0.6859 0.6065 0.6065 0.3931 0.4148 0.4148
0.4407 0.4407 0.4055 0.4055 0.3016 0.3016 0.2763 0.2405 0.2405 0.2140
0.2140 0.1682 0.1682 0.1644 0.1644 0.1310 0.1310 0.1282 0.1039 0.0655
0.0655 0.0708 0.0468 0.0468 0.0059 0.0059 0.0021 0.0022 0.0022 0.0053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -76674.78636425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2595.73494032
PAW double counting = 44609967.85865298-44608631.53628597
entropy T*S EENTRO = 0.01561557
eigenvalues EBANDS = -18379617.45903820
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18380459.33175824 eV
energy without entropy =-18380459.34737380 energy(sigma->0) =-18380459.33696343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 5032
total energy-change (2. order) : 0.1809680E+08 (-0.3978730E+05)
number of electron 654.6478239 magnetization
augmentation part 52.3078290 magnetization
Broyden mixing:
rms(total) = 0.96116E+02 rms(broyden)= 0.96086E+02
rms(prec ) = 0.10073E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3205
1.9707 1.0695 1.0695 0.6651 0.6651 0.4766 0.5856 0.5856 0.4000 0.4000
0.4354 0.4354 0.4013 0.4013 0.3136 0.2979 0.2979 0.2430 0.2430 0.2462
0.2182 0.2182 0.1611 0.1611 0.1663 0.1663 0.1351 0.1351 0.1290 0.1039
0.0659 0.0659 0.0683 0.0683 0.0527 0.0059 0.0059 0.0053 0.0021 0.0022
0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -64765.51487239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2039.84412004
PAW double counting = 36355793.53708825-36355391.41175896
entropy T*S EENTRO = -0.00246809
eigenvalues EBANDS = -293239.01541020
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -283661.72258004 eV
energy without entropy = -283661.72011195 energy(sigma->0) = -283661.72175734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 5328
total energy-change (2. order) : 0.2779979E+06 (-0.1123138E+05)
number of electron 657.1437306 magnetization
augmentation part 38.8302801 magnetization
Broyden mixing:
rms(total) = 0.68815E+02 rms(broyden)= 0.68811E+02
rms(prec ) = 0.70240E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3308
2.0319 1.0547 1.0547 0.6624 0.6624 0.5398 0.5868 0.5868 0.4106 0.4106
0.4838 0.4838 0.4219 0.4219 0.4041 0.4041 0.2980 0.2980 0.2397 0.2397
0.2608 0.2143 0.2143 0.1680 0.1680 0.1647 0.1647 0.1313 0.1313 0.1268
0.0667 0.0667 0.1039 0.0528 0.0690 0.0690 0.0053 0.0053 0.0022 0.0028
0.0028 0.0053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -64227.45388805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1971.74587365
PAW double counting = 35848021.89928505-35847643.65264645
entropy T*S EENTRO = -0.01032003
eigenvalues EBANDS = -15687.19686760
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5663.82784212 eV
energy without entropy = -5663.81752209 energy(sigma->0) = -5663.82440211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 5064
total energy-change (2. order) : 0.2141243E+04 (-0.3161533E+04)
number of electron 658.4650339 magnetization
augmentation part 46.7603079 magnetization
Broyden mixing:
rms(total) = 0.79431E+02 rms(broyden)= 0.79430E+02
rms(prec ) = 0.80562E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3382
1.9873 1.0144 1.0144 0.6852 0.6852 0.5954 0.6332 0.6332 0.5905 0.4065
0.4065 0.4808 0.4808 0.4290 0.4290 0.4076 0.4076 0.3001 0.3001 0.2422
0.2422 0.2577 0.2139 0.2139 0.1673 0.1673 0.1641 0.1641 0.1247 0.1247
0.1244 0.0648 0.0648 0.1035 0.0522 0.0687 0.0708 0.0023 0.0046 0.0046
0.0035 0.0035 0.0053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -64172.91763244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1920.54094806
PAW double counting = 37532065.78767582-37531689.43061267
entropy T*S EENTRO = 0.01716310
eigenvalues EBANDS = -13547.42338860
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3522.58512541 eV
energy without entropy = -3522.60228851 energy(sigma->0) = -3522.59084645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 4824
total energy-change (2. order) :-0.1188621E+06 (-0.7702330E+05)
number of electron 678.5601608 magnetization
augmentation part 49.6109015 magnetization
Broyden mixing:
rms(total) = 0.19029E+03 rms(broyden)= 0.19024E+03
rms(prec ) = 0.19120E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3304
1.9861 1.0157 1.0157 0.6870 0.6870 0.5890 0.6324 0.6324 0.5895 0.4069
0.4069 0.4809 0.4809 0.4289 0.4289 0.4067 0.4067 0.2999 0.2999 0.2433
0.2433 0.2578 0.2143 0.2143 0.1662 0.1662 0.1641 0.1641 0.1251 0.1251
0.1244 0.0643 0.0643 0.1034 0.0518 0.0682 0.0708 0.0063 0.0063 0.0022
0.0025 0.0025 0.0007 0.0053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -64767.05505252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2012.62693007
PAW double counting = 37827177.80846862-37826837.72366685
entropy T*S EENTRO = 0.01467234
eigenvalues EBANDS = -131871.19540347
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122384.68333049 eV
energy without entropy = -122384.69800283 energy(sigma->0) = -122384.68822127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 4896
total energy-change (2. order) :-0.4295109E+06 (-0.1792167E+05)
number of electron 678.5601608 magnetization
augmentation part 49.6109015 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 32775.75694743
-Hartree energ DENC = -64772.61466215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2068.49845843
PAW double counting = 37829879.71428272-37829540.19844398
entropy T*S EENTRO = -0.00649925
eigenvalues EBANDS = -561431.78984631
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -551895.55598922 eV
energy without entropy = -551895.54948997 energy(sigma->0) = -551895.55382280
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201 0.6991
(the norm of the test charge is 1.0000)
1 -66.8804 2 -64.7244 3 -87.6363 4-102.3347 5 -97.0256
6 -91.3772 7 -95.7382 8-115.8021 9 -80.3586 10-114.2020
11-103.4088 12 -89.6751 13 -98.4029 14 -99.2332 15 -61.5881
16-133.8822 17-113.4060 18-111.8731 19 -98.8987 20 -96.3824
21 -99.9149 22-123.3459 23-100.8067 24-103.4959 25 -89.0660
26 -89.0456 27-100.7656 28 -96.4075 29-112.8830 30 -97.6545
31-104.6161 32 -95.8612 33-104.0003 34 -95.0879 35-111.5162
36 -83.4461 37 -95.1521 38 -95.9334 39 -19.1067 40-154.4003
41 -97.5449 42 -86.9375 43 -83.6267 44 -92.8235 45 -80.6143
46 -88.3954 47 -98.6714 48-105.3140 49 -98.2551 50 -74.1165
51 -72.6170 52 -26.2567 53 -93.1860 54 -65.1204 55 -62.2866
56 -88.4169 57-117.3098 58 -98.9312 59 -93.3208 60-105.3798
61-124.0593 62 -96.4457 63 -88.8579 64 166.3921 65-137.1447
66********* 67-101.0994 68 -88.1016 69-105.0580 70 -92.5617
71 -85.6325 72 -91.3599 73 -92.6827 74-113.9094 75 -86.7863
76 -92.2499 77-106.8055 78 -90.5977 79 -88.1253 80-100.0223
81-103.6189 82 -98.9335 83 -95.4844 84-104.3812 85 -84.9588
86 -96.1812 87 -84.9075 88 -94.1970 89 -96.4433 90-101.5662
91 -94.4591 92-100.4480 93 -97.3242 94 -71.5196 95 -99.4240
96 -99.7669 97-108.4183 98 -70.7137 99 -90.2124 100 -76.3077
101 -87.7190 102 -96.8762 103 -95.6011 104 -92.2780 105 -97.1702
106 -86.7223 107 -53.3851 108 -99.7374 109 -92.2498 110-100.5253
111 -64.5556 112 -55.8661 113 -84.4017 114 -70.7274 115 -64.0244
116 -48.5735 117 -51.0579 118 -52.2705 119 -81.6409 120 -58.9004
121-148.7122 122 -44.4633 123 -42.0901 124 -53.5620 125 -54.5018
126 -46.0451 127 -52.8614 128 -47.6716 129 -77.8762 130 -57.0523
131 -32.9349 132 -48.7722 133 -52.2127 134 -24.1945 135 -49.7600
E-fermi : -3.7599 XC(G=0): -6.5445 alpha+bet : -3.7316
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -2522.0804 2.00000
2 -2156.8805 2.00000
3 -2152.4139 2.00000
4 -2150.4731 2.00000
5 -749.2558 2.00000
6 -630.3887 2.00000
7 -120.4806 2.00000
8 -113.4569 2.00000
9 -109.7248 2.00000
10 -80.8189 2.00000
11 -63.8972 2.00000
12 -60.5447 2.00000
13 -53.3013 2.00000
14 -52.3608 2.00000
15 -51.0164 2.00000
16 -50.6053 2.00000
17 -47.8222 2.00000
18 -46.5628 2.00000
19 -46.1427 2.00000
20 -45.4931 2.00000
21 -44.2771 2.00000
22 -43.9846 2.00000
23 -43.4428 2.00000
24 -43.0843 2.00000
25 -42.7351 2.00000
26 -42.6187 2.00000
27 -42.3033 2.00000
28 -41.5748 2.00000
29 -41.3491 2.00000
30 -40.3669 2.00000
31 -40.0131 2.00000
32 -39.8833 2.00000
33 -39.8021 2.00000
34 -39.1132 2.00000
35 -38.9182 2.00000
36 -38.5983 2.00000
37 -38.1607 2.00000
38 -38.0648 2.00000
39 -37.9341 2.00000
40 -37.5296 2.00000
41 -37.3875 2.00000
42 -37.1389 2.00000
43 -36.9307 2.00000
44 -36.6228 2.00000
45 -36.4351 2.00000
46 -36.1070 2.00000
47 -35.7955 2.00000
48 -35.3156 2.00000
49 -34.9139 2.00000
50 -34.6648 2.00000
51 -34.5282 2.00000
52 -33.9934 2.00000
53 -33.9334 2.00000
54 -32.5691 2.00000
55 -32.4839 2.00000
56 -32.2309 2.00000
57 -32.2089 2.00000
58 -32.1835 2.00000
59 -32.1241 2.00000
60 -32.0224 2.00000
61 -31.8648 2.00000
62 -31.6070 2.00000
63 -31.5033 2.00000
64 -31.4308 2.00000
65 -31.1871 2.00000
66 -30.9893 2.00000
67 -30.8914 2.00000
68 -30.6698 2.00000
69 -30.5550 2.00000
70 -30.4879 2.00000
71 -30.3232 2.00000
72 -30.1883 2.00000
73 -30.0964 2.00000
74 -30.0049 2.00000
75 -29.5882 2.00000
76 -29.4749 2.00000
77 -29.3034 2.00000
78 -29.2612 2.00000
79 -29.2032 2.00000
80 -29.0642 2.00000
81 -28.7443 2.00000
82 -28.4785 2.00000
83 -28.4150 2.00000
84 -28.2629 2.00000
85 -28.1654 2.00000
86 -28.0688 2.00000
87 -27.8991 2.00000
88 -27.7475 2.00000
89 -27.7175 2.00000
90 -27.4280 2.00000
91 -27.1644 2.00000
92 -27.0808 2.00000
93 -26.8751 2.00000
94 -26.7653 2.00000
95 -26.6862 2.00000
96 -26.5352 2.00000
97 -26.0507 2.00000
98 -26.0215 2.00000
99 -25.8969 2.00000
100 -25.6187 2.00000
101 -25.5909 2.00000
102 -25.2842 2.00000
103 -25.2690 2.00000
104 -25.2080 2.00000
105 -25.0676 2.00000
106 -24.8807 2.00000
107 -24.5278 2.00000
108 -24.5032 2.00000
109 -24.1712 2.00000
110 -23.9551 2.00000
111 -23.9422 2.00000
112 -23.8240 2.00000
113 -23.7528 2.00000
114 -23.6985 2.00000
115 -23.6644 2.00000
116 -23.5132 2.00000
117 -23.3850 2.00000
118 -23.2192 2.00000
119 -23.1534 2.00000
120 -23.0755 2.00000
121 -22.9962 2.00000
122 -22.8873 2.00000
123 -22.7488 2.00000
124 -22.6961 2.00000
125 -22.6028 2.00000
126 -22.5321 2.00000
127 -22.4390 2.00000
128 -22.4194 2.00000
129 -22.3581 2.00000
130 -22.2792 2.00000
131 -22.2222 2.00000
132 -22.1481 2.00000
133 -22.0278 2.00000
134 -21.9191 2.00000
135 -21.8872 2.00000
136 -21.8077 2.00000
137 -21.7601 2.00000
138 -21.7410 2.00000
139 -21.7129 2.00000
140 -21.6508 2.00000
141 -21.6089 2.00000
142 -21.5003 2.00000
143 -21.4796 2.00000
144 -21.4268 2.00000
145 -21.3996 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
16.441 22.928 -0.139 0.250 0.231 -0.259 0.467 0.432
22.928 31.977 -0.193 0.348 0.321 -0.360 0.649 0.599
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0.250 0.348 0.004 3.864 -0.017 0.008 7.187 -0.031
0.231 0.321 -0.002 -0.017 3.875 -0.003 -0.031 7.206
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0.467 0.649 0.008 7.187 -0.031 0.014 13.379 -0.057
0.432 0.599 -0.003 -0.031 7.206 -0.006 -0.057 13.415
total augmentation occupancy for first ion, spin component: 1
85.162 -64.177 -1.188 -7.049 0.008 0.556 3.972 -0.232
-64.177 48.420 1.068 5.230 -0.043 -0.515 -2.956 0.194
-1.188 1.068 3.108 -0.215 0.344 -1.713 0.077 -0.221
-7.049 5.230 -0.215 6.501 0.671 0.059 -3.712 -0.269
0.008 -0.043 0.344 0.671 3.353 -0.158 -0.434 -1.854
0.556 -0.515 -1.713 0.059 -0.158 0.969 -0.012 0.097
3.972 -2.956 0.077 -3.712 -0.434 -0.012 2.147 0.185
-0.232 0.194 -0.221 -0.269 -1.854 0.097 0.185 1.059
------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| ERROR FEXCP: supplied Exchange-correletion table |
| is too small, maximal index : 4673 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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