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 15:37:58
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 0.121 0.114 0.423- 107 1.33 83 1.74 8 2.31 20 2.48
2 0.984 0.308 0.361- 88 0.73 125 1.24 45 1.52 8 2.36
3 0.674 0.405 0.081-
4 0.101 0.644 0.303-
5 0.034 0.169 0.513- 10 0.81 7 0.86 83 1.96 35 2.33 22 2.66
6 0.686 0.812 0.298-
7 0.976 0.219 0.511- 10 0.76 5 0.86 55 1.80
8 0.039 0.105 0.357- 86 0.86 109 1.17 125 1.42 88 1.71 43 2.06 59 2.14 1 2.31 2 2.36
20 2.48
9 0.436 0.520 0.484- 24 2.17
10 0.989 0.191 0.531- 7 0.76 5 0.81 12 2.42 35 2.49 22 2.51
11 0.944 0.913 0.295- 43 1.26 66 2.14
12 0.045 0.261 0.599- 95 0.52 22 1.67 38 1.89 35 2.40 10 2.42
13 0.215 0.036 0.225- 56 1.57 112 1.59
14 0.687 0.758 0.528- 89 1.60 134 1.94 116 1.99 16 2.41 24 2.56
15 0.465 0.308 0.276- 36 1.82 78 2.04
16 0.755 0.568 0.554- 134 0.79 24 2.12 14 2.41
17 0.469 0.660 0.392- 40 0.89 93 1.93 47 2.08
18 0.336 0.053 0.726- 32 2.17
19 0.112 0.478 0.502-
20 0.024 0.924 0.401- 49 0.71 109 2.04 8 2.48 1 2.48
21 0.930 0.396 0.699- 108 1.26 76 1.66 54 1.81
22 0.152 0.305 0.567- 35 1.52 12 1.67 95 1.86 74 2.20 10 2.51 5 2.66
23 0.113 0.712 0.548-
24 0.586 0.553 0.525- 53 1.28 16 2.12 9 2.17 14 2.56
25 0.370 0.003 0.516-
26 0.880 0.886 0.491- 58 1.64 87 1.71
27 0.887 0.116 0.438- 55 1.51 58 1.60
28 0.590 0.193 0.626- 110 1.64 42 1.72 113 1.81 33 2.16 106 2.16
29 0.141 0.826 0.802-
30 0.836 0.881 0.166- 90 1.42 100 2.12
31 0.018 0.035 0.707- 67 0.97
32 0.496 0.943 0.725- 91 0.87 94 1.93 18 2.17
33 0.553 0.033 0.592- 69 1.45 106 1.83 42 2.05 28 2.16
34 0.473 0.782 0.812-
35 0.199 0.181 0.556- 22 1.52 5 2.33 12 2.40 10 2.49
36 0.436 0.170 0.304- 15 1.82
37 0.119 0.480 0.371-
38 0.883 0.278 0.584- 12 1.89
39 0.373 0.325 0.129- 101 1.13
40 0.469 0.639 0.365- 17 0.89 93 1.73
41 0.608 0.910 0.141- 64 1.56
42 0.497 0.089 0.649- 28 1.72 33 2.05
43 0.012 0.952 0.323- 11 1.26 8 2.06
44 0.231 0.965 0.569-
45 0.868 0.339 0.340- 2 1.52 88 1.72
46 0.506 0.928 0.248-
47 0.629 0.628 0.361- 17 2.08
48 0.738 0.603 0.683- 76 1.69
49 0.040 0.865 0.396- 20 0.71
50 0.955 0.414 0.548-
51 0.314 0.807 0.472-
52 0.796 0.164 0.561- 92 1.35
53 0.599 0.440 0.528- 24 1.28
54 0.018 0.437 0.654- 21 1.81
55 0.860 0.202 0.472- 102 1.43 27 1.51 7 1.80
56 0.216 0.897 0.232- 13 1.57
57 0.248 0.367 0.432-
58 0.924 0.009 0.468- 27 1.60 26 1.64
59 0.190 0.121 0.317- 86 1.44 8 2.14
60 0.591 0.839 0.646-
61 0.507 0.861 0.406-
62 0.014 0.843 0.219- 118 0.64 90 1.50
63 0.084 0.050 0.591-
64 0.530 0.976 0.174- 41 1.56
65 0.308 0.710 0.299-
66 0.801 0.038 0.288- 98 1.47 11 2.14
67 0.040 0.026 0.678- 31 0.97
68 0.279 0.468 0.343-
69 0.636 0.936 0.598- 33 1.45
70 0.739 0.418 0.982- 124 0.88
71 0.651 0.217 0.406-
72 0.418 0.878 0.584-
73 0.813 0.066 0.827-
74 0.086 0.485 0.582- 103 1.38 22 2.20
75 0.344 0.447 0.661- 82 1.60
76 0.863 0.519 0.682- 21 1.66 48 1.69
77 0.101 0.501 0.898- 105 1.25
78 0.397 0.313 0.334- 15 2.04
79 0.862 0.915 0.927-
80 0.500 0.697 0.131-
81 0.191 0.819 0.407-
82 0.278 0.446 0.617- 103 1.34 75 1.60
83 0.093 0.058 0.472- 1 1.74 5 1.96
84 0.846 0.880 0.736-
85 0.142 0.372 0.312-
86 0.115 0.111 0.353- 8 0.86 109 0.91 59 1.44
87 0.853 0.974 0.533- 26 1.71
88 0.974 0.244 0.360- 2 0.73 125 0.88 8 1.71 45 1.72
89 0.595 0.837 0.553- 116 0.85 14 1.60
90 0.937 0.913 0.190- 118 1.04 30 1.42 62 1.50
91 0.554 0.904 0.714- 32 0.87
92 0.786 0.126 0.601- 52 1.35
93 0.524 0.780 0.353- 40 1.73 17 1.93
94 0.430 0.786 0.735- 32 1.93
95 0.043 0.215 0.597- 12 0.52 22 1.86
96 0.719 0.114 0.212- 98 1.53
97 0.152 0.908 0.635-
98 0.801 0.049 0.243- 66 1.47 96 1.53
99 0.411 0.941 0.002-
100 0.754 0.051 0.164- 30 2.12
101 0.293 0.302 0.148- 39 1.13
102 0.770 0.208 0.504- 55 1.43
103 0.166 0.489 0.614- 82 1.34 74 1.38
104 0.343 0.298 0.595-
105 0.109 0.607 0.886- 77 1.25
106 0.545 0.171 0.562- 113 1.64 33 1.83 28 2.16
107 0.214 0.180 0.433- 1 1.33
108 0.923 0.286 0.706- 21 1.26
109 0.113 0.033 0.360- 86 0.91 8 1.17 20 2.04
110 0.461 0.256 0.637- 28 1.64
111 0.897 0.504 0.277-
112 0.150 0.115 0.191- 13 1.59
113 0.622 0.282 0.581- 106 1.64 28 1.81
114 0.359 0.475 0.111-
115 0.051 0.712 0.634-
116 0.538 0.850 0.536- 89 0.85 14 1.99
117 0.755 0.199 0.259-
118 0.010 0.867 0.201- 62 0.64 90 1.04
119 0.664 0.350 0.483-
120 0.535 0.503 0.139-
121 0.713 0.490 0.205-
122 0.220 0.176 0.127-
123 0.782 0.254 0.426-
124 0.745 0.342 0.990- 70 0.88
125 0.029 0.218 0.377- 88 0.88 2 1.24 8 1.42
126 0.366 0.956 0.622-
127 0.948 0.738 0.799-
128 0.458 0.605 0.179-
129 0.120 0.156 0.666-
130 0.847 0.951 0.677-
131 0.572 0.428 0.350-
132 0.974 0.002 0.007-
133 0.953 0.600 0.027-
134 0.785 0.630 0.550- 16 0.79 14 1.94
135 0.277 0.318 0.015-
-----------------------------------------------------------------------------
| |
| 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)
0.121209730 0.113799390 0.422541830
0.984464490 0.307939600 0.361111590
0.674149350 0.404652260 0.080590900
0.100549150 0.644476430 0.303150940
0.033553320 0.168910110 0.513260210
0.686139420 0.811900160 0.298127320
0.975575330 0.218792450 0.510537720
0.039238670 0.105252290 0.357083680
0.436330450 0.520292290 0.483797280
0.988950990 0.190964500 0.531489690
0.944102690 0.913076230 0.295410980
0.044827980 0.261269710 0.599360580
0.214812040 0.036084260 0.224691720
0.687174910 0.757676940 0.527519910
0.464502220 0.308175110 0.275778040
0.754905810 0.567783650 0.553803500
0.469363760 0.660420720 0.391811290
0.335629630 0.052563030 0.725679020
0.112227940 0.477620690 0.501955160
0.024316640 0.924487180 0.400816210
0.930006770 0.396466510 0.698987210
0.152220790 0.304579630 0.566848910
0.112856420 0.712003610 0.548441390
0.586154170 0.553289320 0.524700670
0.370293540 0.002993870 0.515742290
0.879698420 0.886319510 0.491066780
0.887260170 0.115620960 0.437788730
0.589598770 0.193186040 0.626384010
0.140664810 0.825634350 0.802041350
0.835810100 0.880511750 0.165950600
0.018380900 0.034950980 0.706881120
0.495633770 0.942566600 0.725272570
0.552633460 0.032646710 0.591926360
0.472709660 0.781513790 0.811656450
0.199459820 0.180847580 0.556262500
0.436078450 0.170482690 0.304213680
0.118995880 0.480041110 0.370684750
0.882914410 0.278079780 0.584468120
0.373272360 0.325234650 0.128654060
0.469103790 0.639170770 0.365430740
0.608457690 0.909972120 0.141085570
0.497432590 0.088982610 0.648916820
0.011808950 0.952149510 0.323233970
0.231051440 0.964804850 0.569495930
0.867788120 0.338751790 0.339801710
0.506176790 0.928319520 0.247526050
0.628543640 0.627761640 0.360938980
0.738122310 0.603391370 0.682561850
0.040343070 0.864777720 0.395871710
0.955312150 0.414166170 0.548350040
0.314233260 0.806673930 0.472488540
0.795882360 0.163665390 0.560928400
0.599426880 0.440360390 0.527575240
0.018369080 0.436548770 0.654417600
0.860305470 0.202024880 0.472178760
0.216381990 0.897115210 0.232090110
0.248303860 0.366794980 0.432304810
0.923610870 0.009483280 0.468319790
0.189944900 0.121315150 0.316915780
0.591377990 0.839333010 0.646267320
0.507484550 0.860774590 0.405896810
0.013522150 0.843407630 0.219463050
0.083867750 0.049513120 0.591323700
0.529870060 0.975514890 0.173668450
0.308403830 0.710444790 0.299379660
0.801418900 0.038280560 0.287977760
0.040101280 0.025610160 0.678220190
0.279341320 0.467878430 0.342552210
0.635854950 0.935613260 0.598448630
0.738775950 0.417642030 0.982405860
0.651189750 0.217327970 0.405626340
0.417981290 0.877776180 0.583905640
0.813119980 0.066298560 0.827202970
0.086114730 0.484689490 0.581825640
0.343554140 0.446744230 0.660915560
0.863244180 0.519428450 0.682010020
0.100909800 0.500963160 0.897930840
0.396978640 0.312767040 0.334217060
0.862165240 0.915235390 0.927240350
0.499863170 0.697313050 0.130697750
0.190934420 0.819217180 0.406575010
0.277517940 0.446151220 0.617095590
0.093244530 0.057570670 0.471556420
0.846356850 0.880374220 0.735685620
0.142273100 0.371893660 0.311974380
0.114870340 0.110505270 0.352801040
0.853397180 0.974227430 0.533162480
0.974410680 0.243648840 0.359685050
0.594789100 0.836786140 0.553313700
0.937110420 0.913409040 0.189997430
0.553598600 0.903792350 0.713672140
0.786473290 0.126462520 0.600578410
0.524192270 0.779572150 0.353387700
0.429644100 0.786002740 0.734764050
0.042638970 0.215225430 0.597053150
0.718655500 0.113501890 0.212339280
0.152453350 0.908238860 0.635158190
0.801214770 0.048580150 0.242694540
0.411106140 0.940899910 0.001720930
0.753643500 0.050976040 0.164200670
0.292565830 0.301502990 0.147742410
0.770064280 0.208138290 0.503519720
0.165749190 0.488908160 0.614249560
0.342787280 0.297747540 0.594742980
0.109301290 0.606534960 0.886183480
0.545000470 0.170733460 0.561985170
0.213977230 0.180124100 0.433446650
0.922826700 0.285935720 0.705542800
0.113052920 0.032516340 0.360257560
0.460749440 0.256053110 0.637151920
0.897337240 0.504324880 0.276944570
0.149997520 0.114809280 0.190734310
0.621815190 0.282163310 0.581274410
0.359290570 0.474616540 0.110543730
0.050813000 0.711763230 0.633904370
0.538113650 0.850099890 0.536424430
0.754732130 0.198636510 0.258640400
0.010447180 0.866505220 0.201355270
0.664418890 0.350132090 0.483241150
0.535245140 0.503279400 0.139320880
0.712985720 0.490280380 0.205098030
0.219982940 0.175710980 0.126992580
0.781927840 0.254198220 0.426431040
0.745034520 0.342309210 0.989549960
0.029029720 0.217608680 0.377152530
0.365611990 0.955701940 0.622413170
0.948480500 0.738354890 0.798528270
0.458348770 0.605133640 0.179311220
0.120074650 0.155661870 0.666449070
0.847200450 0.951386600 0.677381640
0.572157680 0.428059690 0.350431750
0.973872650 0.002277680 0.007464530
0.953036030 0.599795180 0.026745980
0.785383840 0.630451790 0.549537330
0.277273060 0.318486450 0.015024310
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)
0.12120973 0.11379939 0.42254183
0.98446449 0.30793960 0.36111159
0.67414935 0.40465226 0.08059090
0.10054915 0.64447643 0.30315094
0.03355332 0.16891011 0.51326021
0.68613942 0.81190016 0.29812732
0.97557533 0.21879245 0.51053772
0.03923867 0.10525229 0.35708368
0.43633045 0.52029229 0.48379728
0.98895099 0.19096450 0.53148969
0.94410269 0.91307623 0.29541098
0.04482798 0.26126971 0.59936058
0.21481204 0.03608426 0.22469172
0.68717491 0.75767694 0.52751991
0.46450222 0.30817511 0.27577804
0.75490581 0.56778365 0.55380350
0.46936376 0.66042072 0.39181129
0.33562963 0.05256303 0.72567902
0.11222794 0.47762069 0.50195516
0.02431664 0.92448718 0.40081621
0.93000677 0.39646651 0.69898721
0.15222079 0.30457963 0.56684891
0.11285642 0.71200361 0.54844139
0.58615417 0.55328932 0.52470067
0.37029354 0.00299387 0.51574229
0.87969842 0.88631951 0.49106678
0.88726017 0.11562096 0.43778873
0.58959877 0.19318604 0.62638401
0.14066481 0.82563435 0.80204135
0.83581010 0.88051175 0.16595060
0.01838090 0.03495098 0.70688112
0.49563377 0.94256660 0.72527257
0.55263346 0.03264671 0.59192636
0.47270966 0.78151379 0.81165645
0.19945982 0.18084758 0.55626250
0.43607845 0.17048269 0.30421368
0.11899588 0.48004111 0.37068475
0.88291441 0.27807978 0.58446812
0.37327236 0.32523465 0.12865406
0.46910379 0.63917077 0.36543074
0.60845769 0.90997212 0.14108557
0.49743259 0.08898261 0.64891682
0.01180895 0.95214951 0.32323397
0.23105144 0.96480485 0.56949593
0.86778812 0.33875179 0.33980171
0.50617679 0.92831952 0.24752605
0.62854364 0.62776164 0.36093898
0.73812231 0.60339137 0.68256185
0.04034307 0.86477772 0.39587171
0.95531215 0.41416617 0.54835004
0.31423326 0.80667393 0.47248854
0.79588236 0.16366539 0.56092840
0.59942688 0.44036039 0.52757524
0.01836908 0.43654877 0.65441760
0.86030547 0.20202488 0.47217876
0.21638199 0.89711521 0.23209011
0.24830386 0.36679498 0.43230481
0.92361087 0.00948328 0.46831979
0.18994490 0.12131515 0.31691578
0.59137799 0.83933301 0.64626732
0.50748455 0.86077459 0.40589681
0.01352215 0.84340763 0.21946305
0.08386775 0.04951312 0.59132370
0.52987006 0.97551489 0.17366845
0.30840383 0.71044479 0.29937966
0.80141890 0.03828056 0.28797776
0.04010128 0.02561016 0.67822019
0.27934132 0.46787843 0.34255221
0.63585495 0.93561326 0.59844863
0.73877595 0.41764203 0.98240586
0.65118975 0.21732797 0.40562634
0.41798129 0.87777618 0.58390564
0.81311998 0.06629856 0.82720297
0.08611473 0.48468949 0.58182564
0.34355414 0.44674423 0.66091556
0.86324418 0.51942845 0.68201002
0.10090980 0.50096316 0.89793084
0.39697864 0.31276704 0.33421706
0.86216524 0.91523539 0.92724035
0.49986317 0.69731305 0.13069775
0.19093442 0.81921718 0.40657501
0.27751794 0.44615122 0.61709559
0.09324453 0.05757067 0.47155642
0.84635685 0.88037422 0.73568562
0.14227310 0.37189366 0.31197438
0.11487034 0.11050527 0.35280104
0.85339718 0.97422743 0.53316248
0.97441068 0.24364884 0.35968505
0.59478910 0.83678614 0.55331370
0.93711042 0.91340904 0.18999743
0.55359860 0.90379235 0.71367214
0.78647329 0.12646252 0.60057841
0.52419227 0.77957215 0.35338770
0.42964410 0.78600274 0.73476405
0.04263897 0.21522543 0.59705315
0.71865550 0.11350189 0.21233928
0.15245335 0.90823886 0.63515819
0.80121477 0.04858015 0.24269454
0.41110614 0.94089991 0.00172093
0.75364350 0.05097604 0.16420067
0.29256583 0.30150299 0.14774241
0.77006428 0.20813829 0.50351972
0.16574919 0.48890816 0.61424956
0.34278728 0.29774754 0.59474298
0.10930129 0.60653496 0.88618348
0.54500047 0.17073346 0.56198517
0.21397723 0.18012410 0.43344665
0.92282670 0.28593572 0.70554280
0.11305292 0.03251634 0.36025756
0.46074944 0.25605311 0.63715192
0.89733724 0.50432488 0.27694457
0.14999752 0.11480928 0.19073431
0.62181519 0.28216331 0.58127441
0.35929057 0.47461654 0.11054373
0.05081300 0.71176323 0.63390437
0.53811365 0.85009989 0.53642443
0.75473213 0.19863651 0.25864040
0.01044718 0.86650522 0.20135527
0.66441889 0.35013209 0.48324115
0.53524514 0.50327940 0.13932088
0.71298572 0.49028038 0.20509803
0.21998294 0.17571098 0.12699258
0.78192784 0.25419822 0.42643104
0.74503452 0.34230921 0.98954996
0.02902972 0.21760868 0.37715253
0.36561199 0.95570194 0.62241317
0.94848050 0.73835489 0.79852827
0.45834877 0.60513364 0.17931122
0.12007465 0.15566187 0.66644907
0.84720045 0.95138660 0.67738164
0.57215768 0.42805969 0.35043175
0.97387265 0.00227768 0.00746453
0.95303603 0.59979518 0.02674598
0.78538384 0.63045179 0.54953733
0.27727306 0.31848645 0.01502431
position of ions in cartesian coordinates (Angst):
1.35754898 1.27455317 13.69035529
11.02600229 3.44892352 11.70001552
7.55047272 4.53210531 2.61114516
1.12615048 7.21813602 9.82209046
0.37579718 1.89179323 16.62963080
7.68476150 9.09328179 9.65932517
10.92644370 2.45047544 16.54142213
0.43947310 1.17882565 11.56951123
4.88690104 5.82727365 15.67503187
11.07625109 2.13880240 17.22026596
10.57395013 10.22645378 9.57131575
0.50207338 2.92622075 19.41928279
2.40589485 0.40414371 7.28001173
7.69635899 8.48598173 17.09164508
5.20242486 3.45156123 8.93520850
8.45494507 6.35917688 17.94323340
5.25687411 7.39671206 12.69468580
3.75905186 0.58870594 23.51200025
1.25695293 5.34935173 16.26334718
0.27234637 10.35425642 12.98644520
10.41607582 4.44042491 22.64718560
1.70487285 3.41129186 18.36590468
1.26399190 7.97444043 17.76950104
6.56492670 6.19684038 17.00030171
4.14728765 0.03353134 16.71005020
9.85262230 9.92677851 15.91056367
9.93731390 1.29495475 14.18435485
6.60350622 2.16368365 20.29484192
1.57544587 9.24710472 25.98613974
9.36107312 9.86173160 5.37679944
0.20586608 0.39145098 22.90294829
5.55109822 10.55674592 23.49883127
6.18949475 0.36564315 19.17841406
5.29434819 8.75295445 26.29766898
2.23394998 2.02549290 18.02290500
4.88407864 1.90940613 9.85652323
1.33275386 5.37646043 12.01018590
9.88864139 3.11449354 18.93676709
4.18065043 3.64262808 4.16839154
5.25396245 7.15871262 11.83995598
6.81472613 10.19168774 4.57117247
5.57124501 0.99660523 21.02490497
0.13226024 10.66407451 10.47278063
2.58777613 10.80581432 18.45166813
9.71922694 3.79402005 11.00957540
5.66918005 10.39717862 8.01984402
7.03968877 7.03093037 11.69442295
8.26696987 6.75798334 22.11500394
0.45184238 9.68551046 12.82624340
10.69949608 4.63866110 17.76654130
3.51941251 9.03474802 15.30862870
8.91388243 1.83305237 18.17408016
6.71358106 4.93203637 17.09343778
0.20573370 4.88934622 21.20313024
9.63542126 2.26267866 15.29859182
2.42347829 10.04769035 7.51971956
2.78100323 4.10810378 14.00667584
10.34444174 0.10621274 15.17356120
2.12738288 1.35872968 10.26807127
6.62343349 9.40052971 20.93906117
5.68382696 9.64067541 13.15105664
0.15144808 9.44616546 7.11060282
0.93931880 0.55454694 19.15888788
5.93454467 10.92576677 5.62685778
3.45412290 7.95698165 9.69990098
8.97589168 0.42874227 9.33047942
0.44913434 0.28683379 21.97433416
3.12862278 5.24023842 11.09869160
7.12157544 10.47886851 19.38973561
8.27429064 4.67759074 31.82994986
7.29332520 2.43407326 13.14229342
4.68139045 9.83109322 18.91854274
9.10694378 0.74254387 26.80137623
0.96448498 5.42852229 18.85115074
3.84780637 5.00353538 21.41366414
9.66833482 5.81759864 22.09712465
1.13018976 5.61078739 29.09295922
4.44616077 3.50299085 10.82863274
9.65625069 10.25063637 30.04258734
5.59846750 7.80990616 4.23460710
2.13846550 9.17523242 13.17303032
3.10820093 4.99689366 19.99389712
1.04433874 0.64479150 15.27842801
9.47919672 9.86019126 23.83621409
1.59345872 4.16520899 10.10796991
1.28654781 1.23765902 11.43075370
9.55804842 10.91134722 17.27446435
10.91339962 2.72886701 11.65379562
6.66163792 9.37200477 17.92736388
10.49563670 10.23018125 6.15591673
6.20030432 10.12247432 23.12297734
8.80850085 1.41638022 19.45874048
5.87095342 8.73120808 11.44976148
4.81201392 8.80323069 23.80635522
0.47755646 2.41052482 19.34452206
8.04894160 1.27122117 6.87979267
1.70747752 10.17227523 20.57912536
8.97360542 0.54409768 7.86330310
4.60438877 10.53807899 0.05575813
8.44080720 0.57093165 5.32010171
3.27673730 3.37683349 4.78685408
8.62471994 2.33114885 16.31403893
1.85639093 5.47577139 19.90168574
3.83921754 3.33477245 19.26967255
1.22417445 6.79319155 28.71234475
6.10400526 1.91221475 18.20831951
2.39654498 2.01738992 14.04367146
10.33565904 3.20248006 22.85958672
1.26619270 0.36418301 11.67234494
5.16039373 2.86779483 20.64372221
10.05017709 5.64843866 8.97300407
1.67997222 1.28586394 6.17979164
6.96433013 3.16022907 18.83329088
4.02405438 5.31570525 3.58161685
0.56910560 7.97174818 20.53850159
6.02687288 9.52111877 17.38015153
8.45299986 2.22472891 8.37994896
0.11700842 9.70485846 6.52391075
7.44149157 3.92147941 15.65701326
5.99474557 5.63672928 4.51399651
7.98544006 5.49114026 6.64517617
2.46380893 1.96796298 4.11455959
8.75759181 2.84702006 13.81636570
8.34438662 3.83386315 32.06141870
0.32513286 2.43721722 12.21974197
4.09485429 10.70386173 20.16618671
10.62298160 8.26957477 25.87231595
5.13350622 6.77749677 5.80968353
1.34483608 1.74341294 21.59294987
9.48864504 10.65552992 21.94716514
6.40816602 4.79426853 11.35398870
10.90737368 0.02551002 0.24185077
10.67400354 6.71770602 0.86656975
8.79629901 7.06106005 17.80500949
3.10545827 3.56704824 0.48678764
--------------------------------------------------------------------------------------------------------
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 650592. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 13885. 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 1344
Maximum index for augmentation-charges 1027 (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 : 3448
total energy-change (2. order) : 0.6441753E+04 (-0.2445348E+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 = 76800.27768349
-Hartree energ DENC = -109366.21826589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1906.40078450
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = -0.01771623
eigenvalues EBANDS = -2495.20992293
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6441.75313342 eV
energy without entropy = 6441.77084965 energy(sigma->0) = 6441.75903883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4328
total energy-change (2. order) :-0.5233656E+04 (-0.5036756E+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 = 76800.27768349
-Hartree energ DENC = -109366.21826589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1906.40078450
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.00573786
eigenvalues EBANDS = -7728.88959597
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1208.09691448 eV
energy without entropy = 1208.09117662 energy(sigma->0) = 1208.09500186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3752
total energy-change (2. order) :-0.9866057E+03 (-0.9300168E+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 = 76800.27768349
-Hartree energ DENC = -109366.21826589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1906.40078450
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = -0.01626583
eigenvalues EBANDS = -8715.47328028
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 221.49122648 eV
energy without entropy = 221.50749230 energy(sigma->0) = 221.49664842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4728
total energy-change (2. order) :-0.7539661E+02 (-0.7064872E+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 = 76800.27768349
-Hartree energ DENC = -109366.21826589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1906.40078450
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = -0.04505925
eigenvalues EBANDS = -8790.84109289
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 146.09462045 eV
energy without entropy = 146.13967970 energy(sigma->0) = 146.10964020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) :-0.3186218E+01 (-0.3064669E+01)
number of electron 648.0000013 magnetization
augmentation part 48.7046619 magnetization
Broyden mixing:
rms(total) = 0.39889E+03 rms(broyden)= 0.39889E+03
rms(prec ) = 0.39891E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -109366.21826589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1906.40078450
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = -0.04644623
eigenvalues EBANDS = -8794.02592431
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 142.90840204 eV
energy without entropy = 142.95484827 energy(sigma->0) = 142.92388412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4944
total energy-change (2. order) :-0.4671609E+02 (-0.2430462E+03)
number of electron 648.0000222 magnetization
augmentation part 32.5106510 magnetization
Broyden mixing:
rms(total) = 0.12085E+03 rms(broyden)= 0.12085E+03
rms(prec ) = 0.12111E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
1.2759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -111897.09061832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1997.71194418
PAW double counting = 12349836.55551459-12349400.90497498
entropy T*S EENTRO = -0.13254674
eigenvalues EBANDS = -6365.30846840
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 96.19230771 eV
energy without entropy = 96.32485445 energy(sigma->0) = 96.23648996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 5384
total energy-change (2. order) :-0.3299184E+04 (-0.3516213E+04)
number of electron 647.9999970 magnetization
augmentation part 33.4521703 magnetization
Broyden mixing:
rms(total) = 0.18095E+03 rms(broyden)= 0.18095E+03
rms(prec ) = 0.18285E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9838
1.5987 0.3689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -107822.84706870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1965.58068636
PAW double counting = 21185360.61139286-21184928.01205945
entropy T*S EENTRO = 0.00118280
eigenvalues EBANDS = -13703.68690583
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3202.99131460 eV
energy without entropy = -3202.99249740 energy(sigma->0) = -3202.99170887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 5624
total energy-change (2. order) : 0.2378600E+04 (-0.3746717E+04)
number of electron 647.9999689 magnetization
augmentation part 34.3592433 magnetization
Broyden mixing:
rms(total) = 0.53307E+02 rms(broyden)= 0.53304E+02
rms(prec ) = 0.57505E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7752
1.3359 0.5371 0.4527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -110468.48757912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1926.46115370
PAW double counting = 28249650.33031917-28249222.11171098
entropy T*S EENTRO = -0.03314834
eigenvalues EBANDS = -8635.91184249
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -824.39135069 eV
energy without entropy = -824.35820235 energy(sigma->0) = -824.38030124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 5616
total energy-change (2. order) :-0.8467797E+03 (-0.5610316E+04)
number of electron 648.0000153 magnetization
augmentation part 23.7706194 magnetization
Broyden mixing:
rms(total) = 0.83388E+02 rms(broyden)= 0.83386E+02
rms(prec ) = 0.88426E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6073
1.2941 0.5103 0.5103 0.1145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -108789.08040819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1913.42090714
PAW double counting = 25315373.04157675-25314940.47330439
entropy T*S EENTRO = -0.03747276
eigenvalues EBANDS = -11153.40376339
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1671.17100747 eV
energy without entropy = -1671.13353471 energy(sigma->0) = -1671.15851655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4248
total energy-change (2. order) : 0.1372295E+04 (-0.1010826E+04)
number of electron 648.0000001 magnetization
augmentation part 39.3778523 magnetization
Broyden mixing:
rms(total) = 0.58060E+02 rms(broyden)= 0.58058E+02
rms(prec ) = 0.61240E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6231
1.4975 0.7131 0.3605 0.2722 0.2722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -108459.16467608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1897.26068377
PAW double counting = 24183765.79455968-24183329.41603259
entropy T*S EENTRO = -0.01698923
eigenvalues EBANDS = -10098.69459531
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -298.87559240 eV
energy without entropy = -298.85860317 energy(sigma->0) = -298.86992932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4376
total energy-change (2. order) : 0.3807321E+03 (-0.3007469E+03)
number of electron 648.0000006 magnetization
augmentation part 40.2865142 magnetization
Broyden mixing:
rms(total) = 0.46309E+02 rms(broyden)= 0.46307E+02
rms(prec ) = 0.48363E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5289
1.5169 0.7084 0.3545 0.2793 0.2793 0.0350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -109762.14164301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1931.02714924
PAW double counting = 26239789.06384894-26239364.45200017
entropy T*S EENTRO = 0.00463866
eigenvalues EBANDS = -8437.00698940
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 81.85646164 eV
energy without entropy = 81.85182297 energy(sigma->0) = 81.85491542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) :-0.4239186E+02 (-0.1400251E+03)
number of electron 648.0000178 magnetization
augmentation part 43.5223738 magnetization
Broyden mixing:
rms(total) = 0.48082E+02 rms(broyden)= 0.48080E+02
rms(prec ) = 0.49212E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4571
1.5173 0.7089 0.3538 0.2785 0.2785 0.0314 0.0314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -109858.14538209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1940.14705876
PAW double counting = 26721683.55803410-26721260.87305366
entropy T*S EENTRO = 0.06177087
eigenvalues EBANDS = -8390.64528549
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 39.46459987 eV
energy without entropy = 39.40282900 energy(sigma->0) = 39.44400958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) :-0.1496483E+02 (-0.1799231E+02)
number of electron 648.0000196 magnetization
augmentation part 46.0984090 magnetization
Broyden mixing:
rms(total) = 0.43396E+02 rms(broyden)= 0.43396E+02
rms(prec ) = 0.44418E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4767
1.5072 0.7421 0.2223 0.3619 0.2877 0.2877 0.2023 0.2023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -109747.37466229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1938.93022221
PAW double counting = 26696155.06077731-26695731.99906796
entropy T*S EENTRO = 0.05473688
eigenvalues EBANDS = -8515.53369209
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 24.49977143 eV
energy without entropy = 24.44503454 energy(sigma->0) = 24.48152580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) : 0.7221744E+01 (-0.2941276E+02)
number of electron 648.0000282 magnetization
augmentation part 44.2410007 magnetization
Broyden mixing:
rms(total) = 0.49483E+02 rms(broyden)= 0.49480E+02
rms(prec ) = 0.50226E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4657
1.5390 0.7128 0.3270 0.3484 0.3002 0.3002 0.2623 0.2623 0.1393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -109670.28696691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1945.18257229
PAW double counting = 26574688.76147836-26574268.66360227
entropy T*S EENTRO = -0.11484795
eigenvalues EBANDS = -8588.51857533
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 31.72151557 eV
energy without entropy = 31.83636352 energy(sigma->0) = 31.75979822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) :-0.2684082E+02 (-0.2524172E+02)
number of electron 648.0000164 magnetization
augmentation part 44.9567395 magnetization
Broyden mixing:
rms(total) = 0.38966E+02 rms(broyden)= 0.38964E+02
rms(prec ) = 0.39676E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4941
1.5437 0.9010 0.4226 0.3951 0.3951 0.2801 0.2801 0.3230 0.2003 0.2003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -110017.85076209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1947.87292981
PAW double counting = 26666670.55189716-26666253.34730646
entropy T*S EENTRO = 0.04551318
eigenvalues EBANDS = -8267.75302903
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.88069994 eV
energy without entropy = 4.83518676 energy(sigma->0) = 4.86552888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4384
total energy-change (2. order) :-0.8898523E+02 (-0.6642664E+02)
number of electron 648.0000255 magnetization
augmentation part 45.5179485 magnetization
Broyden mixing:
rms(total) = 0.35306E+02 rms(broyden)= 0.35304E+02
rms(prec ) = 0.35974E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5162
1.6355 1.0389 0.4652 0.4886 0.4886 0.3663 0.2858 0.2858 0.2193 0.2193
0.1850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -109301.99093888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1941.84791812
PAW double counting = 26683652.27246119-26683238.11929834
entropy T*S EENTRO = -0.02728098
eigenvalues EBANDS = -9063.44884472
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.10452625 eV
energy without entropy = -84.07724526 energy(sigma->0) = -84.09543259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4680
total energy-change (2. order) : 0.7605157E+02 (-0.5462993E+02)
number of electron 648.0000200 magnetization
augmentation part 47.8418211 magnetization
Broyden mixing:
rms(total) = 0.38974E+02 rms(broyden)= 0.38972E+02
rms(prec ) = 0.39391E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5124
1.5648 1.0896 0.4905 0.5686 0.5686 0.2866 0.2866 0.3393 0.3393 0.2360
0.1896 0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -109809.14258068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1927.98310901
PAW double counting = 27000193.62264906-26999780.94639249
entropy T*S EENTRO = 0.03429955
eigenvalues EBANDS = -8464.96549606
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8.05295423 eV
energy without entropy = -8.08725379 energy(sigma->0) = -8.06438742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4384
total energy-change (2. order) : 0.3673538E+02 (-0.4191159E+02)
number of electron 648.0000212 magnetization
augmentation part 48.1614063 magnetization
Broyden mixing:
rms(total) = 0.44958E+02 rms(broyden)= 0.44956E+02
rms(prec ) = 0.45201E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4914
1.6615 1.0690 0.4971 0.5932 0.5932 0.2875 0.2875 0.3272 0.3272 0.2093
0.1993 0.1993 0.1368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -109249.49726412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1922.80864291
PAW double counting = 26807602.89128720-26807191.24595369
entropy T*S EENTRO = 0.10390818
eigenvalues EBANDS = -8981.73964759
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 28.68243027 eV
energy without entropy = 28.57852209 energy(sigma->0) = 28.64779421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4144
total energy-change (2. order) :-0.8354358E+01 (-0.1189801E+02)
number of electron 648.0000214 magnetization
augmentation part 50.2511467 magnetization
Broyden mixing:
rms(total) = 0.43445E+02 rms(broyden)= 0.43444E+02
rms(prec ) = 0.43671E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4829
1.7193 1.0507 0.5049 0.6368 0.6368 0.2847 0.2847 0.3254 0.3254 0.2136
0.2136 0.2185 0.1732 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -109271.32577699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1920.84099294
PAW double counting = 27063762.70709328-27063351.84029932
entropy T*S EENTRO = -0.12273257
eigenvalues EBANDS = -8965.29266284
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 20.32807188 eV
energy without entropy = 20.45080445 energy(sigma->0) = 20.36898273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3232
total energy-change (2. order) :-0.3789603E+02 (-0.3559089E+02)
number of electron 648.0000190 magnetization
augmentation part 49.3773648 magnetization
Broyden mixing:
rms(total) = 0.48337E+02 rms(broyden)= 0.48336E+02
rms(prec ) = 0.48547E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4869
1.8595 0.9913 0.5120 0.7097 0.7097 0.3096 0.3096 0.3214 0.3214 0.2689
0.2689 0.2351 0.1835 0.1835 0.1196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -109198.41068802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1919.97931874
PAW double counting = 27239659.07583962-27239249.67864735
entropy T*S EENTRO = -0.21394659
eigenvalues EBANDS = -9073.68129409
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.56796032 eV
energy without entropy = -17.35401373 energy(sigma->0) = -17.49664479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4160
total energy-change (2. order) :-0.1105383E+03 (-0.7294890E+01)
number of electron 648.0000257 magnetization
augmentation part 49.1058427 magnetization
Broyden mixing:
rms(total) = 0.56756E+02 rms(broyden)= 0.56755E+02
rms(prec ) = 0.56994E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4635
1.9004 0.9807 0.5131 0.7206 0.7206 0.3162 0.3162 0.3198 0.3198 0.2724
0.2724 0.2382 0.1829 0.1829 0.1159 0.0433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -109159.31461988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1917.72142729
PAW double counting = 27822598.16815909-27822191.59401368
entropy T*S EENTRO = 0.02576910
eigenvalues EBANDS = -9218.47444340
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128.10626411 eV
energy without entropy = -128.13203321 energy(sigma->0) = -128.11485381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3680
total energy-change (2. order) :-0.1859488E+02 (-0.7825412E+00)
number of electron 648.0000201 magnetization
augmentation part 49.4771757 magnetization
Broyden mixing:
rms(total) = 0.59164E+02 rms(broyden)= 0.59164E+02
rms(prec ) = 0.59409E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4383
1.8841 0.9849 0.5127 0.7177 0.7177 0.3169 0.3169 0.3220 0.3220 0.2724
0.2724 0.2369 0.1835 0.1835 0.1137 0.0597 0.0342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -109143.32340041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1917.74319886
PAW double counting = 27991351.29660860-27990945.44241188
entropy T*S EENTRO = -0.02338302
eigenvalues EBANDS = -9252.31321271
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.70114318 eV
energy without entropy = -146.67776016 energy(sigma->0) = -146.69334884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4048
total energy-change (2. order) : 0.1812544E+02 (-0.2586902E+00)
number of electron 648.0000186 magnetization
augmentation part 49.5718170 magnetization
Broyden mixing:
rms(total) = 0.58993E+02 rms(broyden)= 0.58993E+02
rms(prec ) = 0.59244E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4199
1.8845 0.9847 0.7164 0.7164 0.5130 0.3143 0.3143 0.3219 0.3219 0.2718
0.2718 0.2367 0.1835 0.1835 0.1140 0.0712 0.0712 0.0675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -109157.11833984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1917.87192679
PAW double counting = 27829284.52219136-27828877.92964951
entropy T*S EENTRO = -0.01833709
eigenvalues EBANDS = -9221.26495321
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128.57570413 eV
energy without entropy = -128.55736704 energy(sigma->0) = -128.56959177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3816
total energy-change (2. order) :-0.8837510E+01 (-0.8212759E-01)
number of electron 648.0000193 magnetization
augmentation part 49.5361584 magnetization
Broyden mixing:
rms(total) = 0.58778E+02 rms(broyden)= 0.58777E+02
rms(prec ) = 0.59029E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4166
1.8578 0.9923 0.7118 0.7118 0.5138 0.3172 0.3172 0.3247 0.3247 0.2733
0.2733 0.2002 0.2002 0.2375 0.1848 0.1848 0.1042 0.1042 0.0820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -109151.91359568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1918.04182390
PAW double counting = 27851979.34451386-27851572.96469275
entropy T*S EENTRO = 0.03558327
eigenvalues EBANDS = -9235.31830383
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.41321386 eV
energy without entropy = -137.44879712 energy(sigma->0) = -137.42507495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4152
total energy-change (2. order) : 0.9918129E+01 (-0.8387142E+00)
number of electron 648.0000160 magnetization
augmentation part 49.6509318 magnetization
Broyden mixing:
rms(total) = 0.58936E+02 rms(broyden)= 0.58936E+02
rms(prec ) = 0.59187E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4206
1.8723 0.9878 0.7214 0.7214 0.5072 0.3492 0.2792 0.2792 0.2954 0.2954
0.3214 0.3214 0.2700 0.2700 0.2384 0.1849 0.1849 0.1183 0.1183 0.0767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -109135.96280985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1918.13936643
PAW double counting = 27786053.15997994-27785646.33766581
entropy T*S EENTRO = -0.12069892
eigenvalues EBANDS = -9241.73471398
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.49508482 eV
energy without entropy = -127.37438590 energy(sigma->0) = -127.45485185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3752
total energy-change (2. order) :-0.7335990E+01 (-0.1026382E+01)
number of electron 648.0000152 magnetization
augmentation part 49.5427517 magnetization
Broyden mixing:
rms(total) = 0.58828E+02 rms(broyden)= 0.58828E+02
rms(prec ) = 0.59083E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4372
1.8978 0.9581 0.7622 0.7622 0.5463 0.5463 0.3820 0.3820 0.3189 0.3189
0.3277 0.3277 0.2803 0.2803 0.2427 0.1880 0.1880 0.1468 0.1244 0.1244
0.0766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -109109.79923534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1917.80086116
PAW double counting = 27778879.28645176-27778472.67790872
entropy T*S EENTRO = -0.07647380
eigenvalues EBANDS = -9274.72622734
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.83107491 eV
energy without entropy = -134.75460110 energy(sigma->0) = -134.80558364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3952
total energy-change (2. order) :-0.3453623E+02 (-0.4003761E+01)
number of electron 648.0000168 magnetization
augmentation part 49.7000903 magnetization
Broyden mixing:
rms(total) = 0.56069E+02 rms(broyden)= 0.56068E+02
rms(prec ) = 0.56329E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4536
1.9539 0.7531 0.8899 0.8899 0.9279 0.5308 0.4291 0.4291 0.3302 0.3302
0.2816 0.2816 0.3244 0.3244 0.2321 0.2072 0.2072 0.1649 0.1649 0.1256
0.1256 0.0768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -109097.92782750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1916.23777116
PAW double counting = 27879278.33432590-27878872.14746322
entropy T*S EENTRO = 0.05622197
eigenvalues EBANDS = -9319.28179414
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.36730846 eV
energy without entropy = -169.42353043 energy(sigma->0) = -169.38604911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 4032
total energy-change (2. order) :-0.1300740E+03 (-0.1696721E+02)
number of electron 648.0000240 magnetization
augmentation part 50.2178950 magnetization
Broyden mixing:
rms(total) = 0.64427E+02 rms(broyden)= 0.64427E+02
rms(prec ) = 0.64708E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4334
1.9480 0.8774 0.8774 0.9311 0.6968 0.5333 0.4192 0.4192 0.3306 0.3306
0.2822 0.2822 0.3260 0.3260 0.2308 0.2086 0.2086 0.1731 0.1562 0.1258
0.1258 0.0817 0.0768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -108885.16615236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1913.15606413
PAW double counting = 28165363.41283656-28164960.43498461
entropy T*S EENTRO = 0.05962692
eigenvalues EBANDS = -9655.83013995
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -299.44129193 eV
energy without entropy = -299.50091885 energy(sigma->0) = -299.46116757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3616
total energy-change (2. order) : 0.9946858E+01 (-0.5535554E+00)
number of electron 648.0000233 magnetization
augmentation part 50.2935114 magnetization
Broyden mixing:
rms(total) = 0.64952E+02 rms(broyden)= 0.64952E+02
rms(prec ) = 0.65228E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4682
1.6680 1.1231 0.9660 0.9660 1.0126 0.5270 0.5504 0.5504 0.3999 0.3236
0.3236 0.3262 0.3262 0.2889 0.2889 0.2768 0.2497 0.2028 0.2028 0.1955
0.1414 0.1253 0.1253 0.0767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -108910.83209160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1913.47529146
PAW double counting = 28162985.22101658-28162581.71425284
entropy T*S EENTRO = 0.02697865
eigenvalues EBANDS = -9621.03283375
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -289.49443412 eV
energy without entropy = -289.52141277 energy(sigma->0) = -289.50342700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 4152
total energy-change (2. order) :-0.2820309E+02 (-0.5987804E+01)
number of electron 648.0000344 magnetization
augmentation part 50.1880425 magnetization
Broyden mixing:
rms(total) = 0.70789E+02 rms(broyden)= 0.70788E+02
rms(prec ) = 0.71027E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4645
1.6387 1.2375 1.0167 1.0167 1.0028 0.5268 0.5761 0.5761 0.4003 0.3285
0.3285 0.3397 0.3397 0.2873 0.2873 0.2908 0.2300 0.2080 0.2080 0.1900
0.1447 0.1251 0.1251 0.0767 0.1099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -108832.27049340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1912.11170359
PAW double counting = 26912314.31865309-26911911.67177371
entropy T*S EENTRO = -0.02916890
eigenvalues EBANDS = -9725.51789769
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -317.69751966 eV
energy without entropy = -317.66835076 energy(sigma->0) = -317.68779669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3784
total energy-change (2. order) :-0.4600663E+02 (-0.2103755E+01)
number of electron 648.0000307 magnetization
augmentation part 50.8829941 magnetization
Broyden mixing:
rms(total) = 0.74202E+02 rms(broyden)= 0.74202E+02
rms(prec ) = 0.74439E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4505
1.6504 0.9240 0.9781 0.9781 1.0162 0.5332 0.4807 0.5404 0.5404 0.3982
0.3265 0.3265 0.3335 0.3335 0.2895 0.2895 0.2912 0.2163 0.2163 0.2191
0.1828 0.1828 0.1390 0.1251 0.1251 0.0767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -108777.41622933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1913.30155465
PAW double counting = 26516384.59140033-26515984.48759931
entropy T*S EENTRO = -0.10381143
eigenvalues EBANDS = -9824.95092214
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.70414985 eV
energy without entropy = -363.60033842 energy(sigma->0) = -363.66954604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) : 0.3125302E+02 (-0.2077283E+01)
number of electron 648.0000291 magnetization
augmentation part 50.9213218 magnetization
Broyden mixing:
rms(total) = 0.70153E+02 rms(broyden)= 0.70153E+02
rms(prec ) = 0.70402E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4717
1.6083 1.0678 1.0678 1.0064 1.0064 1.0476 0.5263 0.5415 0.5415 0.3294
0.3294 0.4011 0.3516 0.3516 0.2879 0.2879 0.2872 0.2425 0.1941 0.1941
0.2024 0.2024 0.1924 0.1404 0.1252 0.1252 0.0767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -108862.32519547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1909.81856661
PAW double counting = 27064167.51476220-27063764.06389387
entropy T*S EENTRO = 0.04197854
eigenvalues EBANDS = -9708.79880977
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.45113438 eV
energy without entropy = -332.49311292 energy(sigma->0) = -332.46512723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3672
total energy-change (2. order) :-0.2924212E+02 (-0.2195781E+01)
number of electron 648.0000297 magnetization
augmentation part 50.4212492 magnetization
Broyden mixing:
rms(total) = 0.66223E+02 rms(broyden)= 0.66223E+02
rms(prec ) = 0.66477E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5016
1.4134 1.4134 1.4994 1.1162 1.1162 1.0795 0.5264 0.5634 0.5634 0.3808
0.3808 0.3317 0.3317 0.3710 0.2848 0.2848 0.3290 0.2632 0.2632 0.2370
0.2370 0.2003 0.1956 0.1956 0.1401 0.1251 0.1251 0.0767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -108897.79419144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1910.96610924
PAW double counting = 27724107.85186443-27723704.14623410
entropy T*S EENTRO = 0.02055352
eigenvalues EBANDS = -9703.95281029
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.69325126 eV
energy without entropy = -361.71380478 energy(sigma->0) = -361.70010243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 4024
total energy-change (2. order) :-0.3319003E+03 (-0.7240652E+01)
number of electron 648.0000344 magnetization
augmentation part 49.2253411 magnetization
Broyden mixing:
rms(total) = 0.72715E+02 rms(broyden)= 0.72715E+02
rms(prec ) = 0.73019E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5007
1.4922 1.4922 1.6139 1.1426 1.1426 1.0176 0.5264 0.5813 0.5813 0.3867
0.3867 0.3320 0.3320 0.3537 0.2852 0.2852 0.2860 0.2860 0.3101 0.2529
0.2152 0.2152 0.1892 0.1892 0.1251 0.1251 0.1401 0.1564 0.0767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -108938.37896111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1925.92779239
PAW double counting = 29219577.43889834-29219182.88318039
entropy T*S EENTRO = -0.04110670
eigenvalues EBANDS = -10001.01847245
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -693.59357255 eV
energy without entropy = -693.55246585 energy(sigma->0) = -693.57987031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 4232
total energy-change (2. order) :-0.5823893E+03 (-0.2464485E+03)
number of electron 648.0000505 magnetization
augmentation part 48.0375423 magnetization
Broyden mixing:
rms(total) = 0.92676E+02 rms(broyden)= 0.92652E+02
rms(prec ) = 0.92967E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4840
1.4922 1.4922 1.6144 1.1426 1.1426 1.0174 0.5264 0.5813 0.5813 0.3868
0.3868 0.3320 0.3320 0.3536 0.2852 0.2852 0.2861 0.2861 0.3099 0.2532
0.2152 0.2152 0.1891 0.1891 0.1251 0.1251 0.1572 0.1401 0.0767 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -108911.79098093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1940.76775799
PAW double counting = 30278447.68133292-30278063.16009545
entropy T*S EENTRO = 0.02754419
eigenvalues EBANDS = -10614.86985582
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1275.98283972 eV
energy without entropy = -1276.01038391 energy(sigma->0) = -1275.99202111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 6008
total energy-change (2. order) :-0.7644338E+08 (-0.1828374E+08)
number of electron 643.0764575 magnetization
augmentation part 26.9725032 magnetization
Broyden mixing:
rms(total) = 0.40679E+03 rms(broyden)= 0.40678E+03
rms(prec ) = 0.40704E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4678
1.5023 1.5023 1.5574 1.1484 1.1484 1.0338 0.5264 0.5810 0.5810 0.3861
0.3861 0.3323 0.3323 0.3608 0.2851 0.2851 0.2841 0.2841 0.2884 0.2662
0.2143 0.2143 0.1895 0.1895 0.1251 0.1251 0.1535 0.1401 0.0767 0.0015
0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -108912.78585558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1944.47394724
PAW double counting = 30279496.65371458-30279137.58496820
entropy T*S EENTRO = 0.00750237
eigenvalues EBANDS = -76453967.99868700
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -76444651.87288922 eV
energy without entropy =-76444651.88039160 energy(sigma->0) =-76444651.87539001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 4944
total energy-change (2. order) : 0.7639029E+08 (-0.1037784E+05)
number of electron 680.5126968 magnetization
augmentation part 42.2688128 magnetization
Broyden mixing:
rms(total) = 0.99838E+02 rms(broyden)= 0.99830E+02
rms(prec ) = 0.10037E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4539
1.4943 1.4943 1.6111 1.1484 1.1484 1.0086 0.5264 0.5812 0.5812 0.3856
0.3856 0.3322 0.3322 0.2852 0.2852 0.2857 0.2857 0.3275 0.3275 0.2569
0.2146 0.2146 0.1884 0.1884 0.1600 0.1401 0.1251 0.1251 0.0767 0.0042
0.0026 0.0026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -108925.46916059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1941.56574622
PAW double counting = 30204143.79370587-30203758.85494077
entropy T*S EENTRO = -0.00274253
eigenvalues EBANDS = -63692.10524515
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54365.71117958 eV
energy without entropy = -54365.70843704 energy(sigma->0) = -54365.71026540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 4288
total energy-change (2. order) : 0.2688644E+05 (-0.2550900E+04)
number of electron 676.7840705 magnetization
augmentation part 36.6913363 magnetization
Broyden mixing:
rms(total) = 0.11973E+03 rms(broyden)= 0.11971E+03
rms(prec ) = 0.12010E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4403
1.4815 1.4815 1.6590 1.1489 1.1489 0.9804 0.5264 0.5814 0.5814 0.3858
0.3858 0.3325 0.3325 0.3277 0.3277 0.2850 0.2850 0.2838 0.2838 0.2562
0.2139 0.2139 0.1907 0.1907 0.1251 0.1251 0.1404 0.1404 0.0767 0.0156
0.0156 0.0037 0.0037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -108857.42525017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1997.61422384
PAW double counting = 30459009.67163597-30458624.17571292
entropy T*S EENTRO = 0.02421330
eigenvalues EBANDS = -36930.34285312
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27479.27228572 eV
energy without entropy = -27479.29649902 energy(sigma->0) = -27479.28035682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3936
total energy-change (2. order) :-0.1404680E+07 (-0.5182562E+05)
number of electron 649.5689884 magnetization
augmentation part 34.1933160 magnetization
Broyden mixing:
rms(total) = 0.11216E+03 rms(broyden)= 0.11216E+03
rms(prec ) = 0.11253E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4312
1.4940 1.4940 1.5842 1.1426 1.1426 1.0311 0.5264 0.5818 0.5818 0.3916
0.3916 0.3317 0.3317 0.3406 0.2862 0.2862 0.2822 0.2822 0.2846 0.2846
0.2130 0.2130 0.1876 0.1876 0.1696 0.1401 0.1251 0.1251 0.0645 0.0645
0.0767 0.0149 0.0038 0.0038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -108817.49313956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1981.83478917
PAW double counting = 30442212.30235652-30441824.78898418
entropy T*S EENTRO = 0.02111557
eigenvalues EBANDS = -1441636.98791346
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1432159.75031857 eV
energy without entropy = -1432159.77143413 energy(sigma->0) = -1432159.75735709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3536
total energy-change (2. order) : 0.4207738E+06 (-0.1242143E+06)
number of electron 628.7995595 magnetization
augmentation part 28.4039703 magnetization
Broyden mixing:
rms(total) = 0.11257E+03 rms(broyden)= 0.11257E+03
rms(prec ) = 0.11308E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4221
1.4896 1.4896 1.5870 1.1504 1.1504 1.0059 0.5264 0.5833 0.5833 0.3929
0.3929 0.3321 0.3321 0.3323 0.2874 0.2874 0.2804 0.2804 0.2848 0.2848
0.2110 0.2110 0.1877 0.1877 0.1730 0.1401 0.1251 0.1251 0.1023 0.1023
0.0767 0.0559 0.0153 0.0039 0.0039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -108715.48614139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1934.42235863
PAW double counting = 30381422.52272262-30381035.48782983
entropy T*S EENTRO = 0.01734221
eigenvalues EBANDS = -1020917.33357499
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1011385.98366538 eV
energy without entropy = -1011386.00100759 energy(sigma->0) = -1011385.98944611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3328
total energy-change (2. order) : 0.7471081E+06 (-0.1707661E+05)
number of electron 563.1287503 magnetization
augmentation part 16.7021078 magnetization
Broyden mixing:
rms(total) = 0.10263E+03 rms(broyden)= 0.10262E+03
rms(prec ) = 0.10399E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4123
1.6506 1.4864 1.4864 1.1331 1.1331 0.9990 0.5264 0.5842 0.5842 0.3940
0.3940 0.3320 0.3320 0.3396 0.2876 0.2876 0.2802 0.2802 0.2834 0.2834
0.2100 0.2100 0.1884 0.1884 0.1696 0.1400 0.1251 0.1251 0.0989 0.0989
0.0767 0.0551 0.0551 0.0153 0.0039 0.0039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -108844.23854239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1893.05240693
PAW double counting = 29848997.56073267-29848605.73347998
entropy T*S EENTRO = -0.01949909
eigenvalues EBANDS = -273643.87198304
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -264277.88890754 eV
energy without entropy = -264277.86940844 energy(sigma->0) = -264277.88240784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3200
total energy-change (2. order) :-0.1919408E+08 (-0.1001433E+06)
number of electron 484.5685407 magnetization
augmentation part 7.6837387 magnetization
Broyden mixing:
rms(total) = 0.10760E+03 rms(broyden)= 0.10759E+03
rms(prec ) = 0.11018E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4064
1.4626 1.4626 1.2265 1.2265 1.2191 1.0510 0.5264 0.5891 0.5891 0.3947
0.3947 0.3307 0.3307 0.3523 0.3523 0.2854 0.2854 0.2824 0.2824 0.1215
0.1215 0.2325 0.2262 0.2262 0.1760 0.1760 0.1915 0.1915 0.1890 0.1400
0.1251 0.1251 0.0767 0.0517 0.0154 0.0039 0.0039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -108814.45590656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1806.74358248
PAW double counting = 30473498.69538396-30473110.91069230
entropy T*S EENTRO = -0.01860232
eigenvalues EBANDS = -19467665.45773058
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19458360.04250796 eV
energy without entropy =-19458360.02390563 energy(sigma->0) =-19458360.03630718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) :-0.1085034E+09 (-0.9194928E+06)
number of electron 466.9529267 magnetization
augmentation part 6.1695715 magnetization
Broyden mixing:
rms(total) = 0.13518E+03 rms(broyden)= 0.13517E+03
rms(prec ) = 0.13902E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3960
1.4541 1.4541 1.2271 1.2271 1.1291 1.1291 0.5264 0.5901 0.5901 0.3979
0.3979 0.3304 0.3304 0.3567 0.3567 0.2855 0.2855 0.2827 0.2827 0.1179
0.1179 0.2283 0.2283 0.2286 0.1662 0.1662 0.1918 0.1918 0.1894 0.1401
0.1251 0.1251 0.0767 0.0402 0.0154 0.0039 0.0039 0.0569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -108510.79044085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1712.06604305
PAW double counting = 29952766.52578514-29952381.63773954
entropy T*S EENTRO = -0.01758364
eigenvalues EBANDS = ******************
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) : 0.1657117E+07 (-0.9153024E+06)
number of electron 450.9410661 magnetization
augmentation part 7.8068529 magnetization
Broyden mixing:
rms(total) = 0.16297E+03 rms(broyden)= 0.16295E+03
rms(prec ) = 0.16785E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3877
1.4673 1.4673 1.3620 1.1944 1.1944 0.9149 0.5264 0.5869 0.5869 0.3830
0.3830 0.3320 0.3320 0.3656 0.3656 0.2836 0.2836 0.2795 0.2795 0.1925
0.1925 0.1212 0.1212 0.2281 0.2281 0.2146 0.1897 0.1897 0.1831 0.1400
0.1251 0.1251 0.0598 0.0598 0.0767 0.0154 0.0039 0.0039 0.0616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -108368.81768390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1690.84308510
PAW double counting = 29744087.38316628-29743699.30354400
entropy T*S EENTRO = 0.00961149
eigenvalues EBANDS = ******************
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) : 0.9981045E+08 (-0.4850354E+07)
number of electron 458.7170795 magnetization
augmentation part 6.4007174 magnetization
Broyden mixing:
rms(total) = 0.16701E+03 rms(broyden)= 0.16699E+03
rms(prec ) = 0.17244E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3796
1.5168 1.4181 1.4181 1.1144 1.1144 0.9556 0.5264 0.5722 0.5722 0.3811
0.3811 0.3327 0.3327 0.3450 0.3450 0.3010 0.3010 0.2845 0.2845 0.2317
0.2317 0.1881 0.1881 0.1925 0.1925 0.1947 0.1365 0.1365 0.1072 0.1743
0.1401 0.1251 0.1251 0.0750 0.0750 0.0767 0.0154 0.0039 0.0039 0.0749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -108560.34497296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1677.44009722
PAW double counting = 29810556.58331041-29810167.52422420
entropy T*S EENTRO = -0.00062988
eigenvalues EBANDS = -26503617.92883015
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26494186.41379219 eV
energy without entropy =-26494186.41316231 energy(sigma->0) =-26494186.41358223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 3512
total energy-change (2. order) :-0.4697297E+08 (-0.3249668E+07)
number of electron 424.6215468 magnetization
augmentation part 6.3183997 magnetization
Broyden mixing:
rms(total) = 0.18048E+03 rms(broyden)= 0.18048E+03
rms(prec ) = 0.18570E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3728
1.4431 1.4431 1.4484 1.1466 1.1466 0.9254 0.5264 0.5705 0.5705 0.3661
0.3661 0.3337 0.3337 0.3706 0.3706 0.2827 0.2827 0.2925 0.2925 0.2024
0.2024 0.2314 0.2314 0.1288 0.1288 0.1930 0.1930 0.1915 0.0892 0.0892
0.1655 0.1401 0.1251 0.1251 0.0767 0.0732 0.0732 0.0154 0.0039 0.0039
0.0907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -108452.10234484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1676.66165095
PAW double counting = 29369031.52470892-29368638.46956145
entropy T*S EENTRO = -0.00101683
eigenvalues EBANDS = -73476697.32519905
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -73467154.35030492 eV
energy without entropy =-73467154.34928809 energy(sigma->0) =-73467154.34996597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.1369366E+08 (-0.1946105E+07)
number of electron 442.7731431 magnetization
augmentation part 5.3840107 magnetization
Broyden mixing:
rms(total) = 0.20316E+03 rms(broyden)= 0.20316E+03
rms(prec ) = 0.20877E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3630
1.4519 1.4519 1.4003 1.1633 1.1633 0.8836 0.5264 0.5713 0.5713 0.3953
0.3953 0.3633 0.3633 0.3346 0.3346 0.2818 0.2818 0.2924 0.2924 0.1322
0.1322 0.2277 0.2277 0.1798 0.1798 0.1917 0.1917 0.1958 0.0897 0.1700
0.1401 0.1251 0.1251 0.0614 0.0788 0.0788 0.0767 0.0237 0.0154 0.0039
0.0039 0.0781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -108466.38175706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1648.53652657
PAW double counting = 29374213.78135224-29373820.74736676
entropy T*S EENTRO = -0.01230364
eigenvalues EBANDS = -87170313.05271782
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87160812.51480912 eV
energy without entropy =-87160812.50250548 energy(sigma->0) =-87160812.51070790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 3704
total energy-change (2. order) : 0.3555849E+08 (-0.1308315E+05)
number of electron 419.7817705 magnetization
augmentation part 3.7303694 magnetization
Broyden mixing:
rms(total) = 0.20901E+03 rms(broyden)= 0.20901E+03
rms(prec ) = 0.21438E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3562
1.4467 1.4467 1.4149 1.1511 1.1511 0.8896 0.5264 0.5694 0.5694 0.4017
0.4017 0.3555 0.3555 0.3356 0.3356 0.2802 0.2802 0.2900 0.2900 0.2285
0.2285 0.1903 0.1903 0.1927 0.1927 0.1945 0.1364 0.1311 0.1311 0.1619
0.1401 0.1251 0.1251 0.0550 0.0550 0.0272 0.0767 0.0665 0.0665 0.0154
0.0039 0.0039 0.0865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -108510.67689544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1668.00888876
PAW double counting = 29052591.37009958-29052195.74799423
entropy T*S EENTRO = -0.01042324
eigenvalues EBANDS = -51611796.59217067
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51602318.28703786 eV
energy without entropy =-51602318.27661462 energy(sigma->0) =-51602318.28356344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.2812118E+08 (-0.7256410E+04)
number of electron 383.2586902 magnetization
augmentation part -0.0971003 magnetization
Broyden mixing:
rms(total) = 0.21745E+03 rms(broyden)= 0.21745E+03
rms(prec ) = 0.22214E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3508
1.4512 1.4512 1.4479 1.1551 1.1551 0.8714 0.5264 0.5687 0.5687 0.4034
0.4034 0.3568 0.3568 0.3355 0.3355 0.2804 0.2804 0.2889 0.2889 0.2277
0.2277 0.1842 0.1842 0.1922 0.1922 0.1941 0.1313 0.1313 0.0955 0.0955
0.1670 0.1401 0.1251 0.1251 0.0805 0.0805 0.0767 0.0628 0.0628 0.0193
0.0154 0.0039 0.0039 0.0890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -108488.07141866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1647.35498990
PAW double counting = 28933724.13157560-28933326.96719424
entropy T*S EENTRO = -0.02409401
eigenvalues EBANDS = -79732981.86227065
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -79723500.07695471 eV
energy without entropy =-79723500.05286069 energy(sigma->0) =-79723500.06892337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) :-0.7136775E+08 (-0.1095108E+07)
number of electron 414.6782580 magnetization
augmentation part -6.1294589 magnetization
Broyden mixing:
rms(total) = 0.22257E+03 rms(broyden)= 0.22256E+03
rms(prec ) = 0.22795E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2941
1.7434 1.4372 1.4372 0.6670 0.6670 0.4170 0.4170 0.3121 0.3121 0.2206
0.2206 0.2956 0.2956 0.1444 0.1444 0.2668 0.2668 0.2709 0.1717 0.1717
0.2473 0.2029 0.2029 0.1178 0.1178 0.1623 0.1296 0.1296 0.1316 0.0382
0.0382 0.0755 0.0694 0.0694 0.0564 0.0564 0.0184 0.0139 0.0045 0.0045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -108515.50626845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1614.47744227
PAW double counting = 28985620.24299802-28985223.59799260
entropy T*S EENTRO = 0.00882668
eigenvalues EBANDS = ******************
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) : 0.1502568E+09 (-0.9095024E+05)
number of electron 526.5312207 magnetization
augmentation part -34.6880752 magnetization
Broyden mixing:
rms(total) = 0.15801E+03 rms(broyden)= 0.15799E+03
rms(prec ) = 0.15991E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2885
1.7485 1.4532 1.4532 0.6669 0.6669 0.4175 0.4175 0.3105 0.3105 0.2946
0.2946 0.1956 0.1956 0.1450 0.1450 0.2689 0.2689 0.2706 0.1775 0.1775
0.2466 0.2009 0.2009 0.1236 0.1236 0.1698 0.0518 0.0518 0.1373 0.1253
0.1253 0.0743 0.0743 0.0757 0.0584 0.0584 0.0178 0.0046 0.0046 0.0130
0.0130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -110255.03655055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1747.60954657
PAW double counting = 20295811.24181651-20295435.09294183
entropy T*S EENTRO = -0.01399271
eigenvalues EBANDS = -842292.39489472
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -834498.32555936 eV
energy without entropy = -834498.31156665 energy(sigma->0) = -834498.32089512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) :-0.1396180E+08 (-0.5280597E+04)
number of electron 446.4001318 magnetization
augmentation part -32.3810615 magnetization
Broyden mixing:
rms(total) = 0.16793E+03 rms(broyden)= 0.16793E+03
rms(prec ) = 0.16989E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2831
1.7390 1.4488 1.4488 0.6685 0.6685 0.4179 0.4179 0.3090 0.3090 0.2927
0.2927 0.2317 0.2317 0.2692 0.2692 0.2711 0.1423 0.1423 0.2469 0.1994
0.1994 0.1431 0.1431 0.0808 0.0808 0.1023 0.1023 0.1672 0.1366 0.1277
0.1277 0.0671 0.0671 0.0182 0.0416 0.0416 0.0046 0.0046 0.0128 0.0661
0.0661 0.0749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -110557.63131836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1868.23152869
PAW double counting = 19837409.81258762-19837041.16042554
entropy T*S EENTRO = 0.00742474
eigenvalues EBANDS = -14803900.19213059
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14796295.57087606 eV
energy without entropy =-14796295.57830081 energy(sigma->0) =-14796295.57335098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.7983253E+06 (-0.5549815E+06)
number of electron 448.8907637 magnetization
augmentation part -31.4054248 magnetization
Broyden mixing:
rms(total) = 0.18203E+03 rms(broyden)= 0.18202E+03
rms(prec ) = 0.18430E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2780
1.7054 1.4498 1.4498 0.6684 0.6684 0.4199 0.4199 0.2514 0.2514 0.3084
0.3084 0.2895 0.2895 0.2717 0.2717 0.2724 0.1377 0.1377 0.2488 0.1021
0.1021 0.1427 0.1427 0.1990 0.1990 0.1053 0.1053 0.1655 0.1366 0.1270
0.1270 0.0634 0.0634 0.0148 0.0148 0.0142 0.0142 0.0030 0.0112 0.0663
0.0663 0.0712 0.0776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -110411.86245900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1782.33403700
PAW double counting = 20223130.46928691-20222754.04267503
entropy T*S EENTRO = -0.02889114
eigenvalues EBANDS = -14005642.48918056
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13997970.25842442 eV
energy without entropy =-13997970.22953328 energy(sigma->0) =-13997970.24879404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 3232
total energy-change (2. order) :-0.1855674E+08 (-0.7171870E+04)
number of electron 440.0188034 magnetization
augmentation part -31.2491705 magnetization
Broyden mixing:
rms(total) = 0.18624E+03 rms(broyden)= 0.18624E+03
rms(prec ) = 0.18876E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2720
1.7214 1.4470 1.4470 0.6699 0.6699 0.4199 0.4199 0.3126 0.3126 0.2385
0.2385 0.2889 0.2889 0.2718 0.2718 0.2709 0.1314 0.1314 0.2501 0.0982
0.0982 0.1338 0.1338 0.1991 0.1991 0.1211 0.1211 0.1655 0.1366 0.1270
0.1270 0.0648 0.0648 0.0628 0.0628 0.0761 0.0656 0.0364 0.0142 0.0142
0.0164 0.0104 0.0037 0.0118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -110427.91409860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1786.84701559
PAW double counting = 20205950.97511009-20205574.79283328
entropy T*S EENTRO = -0.00092610
eigenvalues EBANDS = -32562371.55322586
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -32554711.07750079 eV
energy without entropy =-32554711.07657469 energy(sigma->0) =-32554711.07719209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 3248
total energy-change (2. order) : 0.1414429E+08 (-0.8656679E+06)
number of electron 409.5626455 magnetization
augmentation part -28.9009380 magnetization
Broyden mixing:
rms(total) = 0.19110E+03 rms(broyden)= 0.19110E+03
rms(prec ) = 0.19418E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2486
1.6382 1.1564 1.1564 0.7039 0.7039 0.3682 0.3682 0.2907 0.2907 0.2880
0.2880 0.2576 0.2576 0.2089 0.2089 0.1176 0.1181 0.1181 0.1220 0.1220
0.1051 0.1051 0.1387 0.1042 0.1042 0.1050 0.0567 0.0679 0.0679 0.0764
0.0510 0.0510 0.0334 0.0334 0.0169 0.0119 0.0119 0.0090 0.0090 0.0033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -110395.50285931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1775.51062966
PAW double counting = 20308737.76971794-20308358.46128981
entropy T*S EENTRO = 0.04916637
eigenvalues EBANDS = -18418102.29392254
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18410417.56710031 eV
energy without entropy =-18410417.61626668 energy(sigma->0) =-18410417.58348910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 3352
total energy-change (2. order) :-0.6727215E+08 (-0.8129457E+06)
number of electron 404.9069373 magnetization
augmentation part -22.2402956 magnetization
Broyden mixing:
rms(total) = 0.19950E+03 rms(broyden)= 0.19950E+03
rms(prec ) = 0.20312E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2502
1.6285 1.1778 1.1778 0.7003 0.7003 0.3650 0.3650 0.3323 0.2865 0.2865
0.2536 0.2536 0.2390 0.2390 0.2174 0.2174 0.1184 0.1164 0.1164 0.1350
0.1350 0.1090 0.1090 0.0572 0.1335 0.1077 0.1077 0.1084 0.0681 0.0681
0.0771 0.0680 0.0468 0.0468 0.0298 0.0107 0.0107 0.0166 0.0093 0.0093
0.0037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -110728.95817132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.83748710
PAW double counting = 20258596.21472948-20258231.44566355
entropy T*S EENTRO = 0.06910519
eigenvalues EBANDS = -85689929.16220093
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85682567.08325666 eV
energy without entropy =-85682567.15236185 energy(sigma->0) =-85682567.10629173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 3344
total energy-change (2. order) : 0.4595983E+08 (-0.6606058E+04)
number of electron 420.9584317 magnetization
augmentation part -22.6314653 magnetization
Broyden mixing:
rms(total) = 0.20204E+03 rms(broyden)= 0.20204E+03
rms(prec ) = 0.20596E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2558
1.6312 1.1783 1.1783 0.7221 0.7221 0.3620 0.3620 0.3304 0.3304 0.3054
0.3054 0.2874 0.2874 0.2586 0.2586 0.2090 0.2090 0.1227 0.1140 0.1140
0.1351 0.1351 0.1044 0.1044 0.1365 0.0589 0.1046 0.1046 0.1075 0.0693
0.0693 0.0766 0.0663 0.0463 0.0463 0.0301 0.0104 0.0104 0.0160 0.0091
0.0091 0.0038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -110829.92576569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1797.81651480
PAW double counting = 20683582.46391778-20683217.39319472
entropy T*S EENTRO = 0.05391773
eigenvalues EBANDS = -39729996.22549257
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39722737.84864529 eV
energy without entropy =-39722737.90256303 energy(sigma->0) =-39722737.86661787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 3400
total energy-change (2. order) : 0.2765702E+08 (-0.1838134E+07)
number of electron 461.3439451 magnetization
augmentation part -24.4739028 magnetization
Broyden mixing:
rms(total) = 0.20335E+03 rms(broyden)= 0.20334E+03
rms(prec ) = 0.20737E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2529
1.6290 1.1819 1.1819 0.7199 0.7199 0.3830 0.3830 0.3442 0.3442 0.3003
0.3003 0.2877 0.2877 0.2558 0.2558 0.2097 0.2097 0.1205 0.1171 0.1171
0.1292 0.1292 0.1020 0.1020 0.1372 0.0522 0.1125 0.1125 0.1080 0.0682
0.0682 0.0851 0.0737 0.0603 0.0603 0.0180 0.0091 0.0091 0.0036 0.0124
0.0124 0.0297 0.0297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -111035.74771393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.84301070
PAW double counting = 21015749.50617067-21015387.73862575
entropy T*S EENTRO = 0.04339992
eigenvalues EBANDS = -12072785.62996766
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12065714.36226867 eV
energy without entropy =-12065714.40566859 energy(sigma->0) =-12065714.37673531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) :-0.2073458E+08 (-0.6559679E+04)
number of electron 436.3898749 magnetization
augmentation part -25.1270241 magnetization
Broyden mixing:
rms(total) = 0.20911E+03 rms(broyden)= 0.20911E+03
rms(prec ) = 0.21320E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2502
1.6160 1.1855 1.1855 0.7205 0.7205 0.3837 0.3837 0.3462 0.3462 0.3032
0.3032 0.2883 0.2883 0.2526 0.2526 0.2098 0.2098 0.1274 0.1213 0.1213
0.1085 0.1085 0.1191 0.1191 0.1368 0.1069 0.1069 0.1041 0.1041 0.1069
0.0559 0.0686 0.0686 0.0776 0.0691 0.0464 0.0464 0.0301 0.0172 0.0100
0.0100 0.0085 0.0085 0.0039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -111137.76948849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1858.25037466
PAW double counting = 21127683.08424743-21127320.66429525
entropy T*S EENTRO = -0.02437886
eigenvalues EBANDS = -32807299.74540311
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -32800291.50748625 eV
energy without entropy =-32800291.48310738 energy(sigma->0) =-32800291.49935996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) : 0.1863536E+08 (-0.8885427E+06)
number of electron 436.3898749 magnetization
augmentation part -25.1270241 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 76800.27768349
-Hartree energ DENC = -111236.24734913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1839.15168482
PAW double counting = 21152672.42621615-21152310.75292609
entropy T*S EENTRO = 0.00766500
eigenvalues EBANDS = -14171821.20919093
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14164931.26244280 eV
energy without entropy =-14164931.27010781 energy(sigma->0) =-14164931.26499780
--------------------------------------------------------------------------------------------------------
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 -92.0912 2-102.6464 3 -95.0808 4 -95.7391 5-127.1981
6 -97.3416 7-130.8415 8 -98.7861 9 -93.1238 10-133.4614
11 -94.5404 12-103.7902 13-100.6136 14 -93.5942 15 -89.8493
16-101.7818 17 -98.4737 18 -87.9227 19 -92.5255 20-102.1323
21 -80.9154 22 -91.0610 23 -91.7596 24 -89.8570 25 -92.5256
26 -94.1045 27 -94.1806 28 -88.0953 29 -92.8974 30 -96.1706
31 -95.0629 32 -90.8656 33 -88.6769 34 -93.1228 35 -91.0473
36 -73.4715 37 -76.9877 38 -75.2479 39 -91.9099 40 -89.0082
41 -78.8515 42 -75.2704 43 -84.7772 44 -72.7529 45 -75.3268
46 -71.6093 47 -91.8491 48 -64.1904 49 -95.7197 50 -84.4781
51 -90.1148 52 -80.3735 53 -72.9732 54 -67.0593 55 -80.9195
56 -86.1684 57 -82.5676 58 -86.6231 59 -80.1874 60 -83.8693
61 -85.2147 62 -90.0681 63 -84.4712 64 -73.8579 65 -73.3463
66 -82.2548 67 -82.3064 68 -86.1050 69 -76.3187 70 -81.8414
71 -90.2817 72 -74.3434 73 -88.7916 74 -78.9313 75 -81.2396
76 -51.2657 77 -70.7813 78 -77.6588 79 -86.5870 80 -67.7060
81 -64.6299 82 -83.5947 83 -80.1598 84 -75.4760 85 -77.2871
86 -90.5680 87 -82.5656 88 -96.9687 89 -88.2116 90 -92.8921
91 -79.1427 92 -80.2945 93 -82.2659 94 -69.6391 95-101.7977
96 -84.6332 97 -75.7496 98 -83.7934 99-114.6856 100 -83.9759
101 -81.2396 102 -80.7095 103 -81.5187 104 -76.0215 105 -69.9071
106 -76.1078 107 -78.6970 108 -74.2192 109 -83.3680 110 -82.8231
111 -84.9196 112 -88.0133 113 -79.3365 114 -66.5872 115 -84.3924
116 -40.4187 117 -42.6167 118 -79.3268 119 -38.0667 120 -41.3219
121 -40.9958 122 -40.3487 123 -38.5783 124 -40.0254 125 -54.0737
126 -24.3299 127 -39.6379 128 -41.6632 129 -38.3325 130 -42.1003
131 -40.9663 132 -42.2165 133 -41.1907 134 -73.4227 135 -57.0888
E-fermi : 1.3776 XC(G=0): -3.0771 alpha+bet : -3.7316
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 ********** 2.00000
2 ********** 2.00000
3 ********** 2.00000
4 ********** 2.00000
5 ********** 2.00000
6 ********** 2.00000
7 ********** 2.00000
8 -9917.0072 2.00000
9 -6729.2141 2.00000
10 -4664.6905 2.00000
11 -2854.3921 2.00000
12 -1147.4367 2.00000
13 -731.5387 2.00000
14 -401.3114 2.00000
15 -242.4386 2.00000
16 -129.0228 2.00000
17 -112.8470 2.00000
18 -104.1467 2.00000
19 -90.8501 2.00000
20 -83.2452 2.00000
21 -79.8340 2.00000
22 -72.6573 2.00000
23 -64.5514 2.00000
24 -60.3410 2.00000
25 -57.8786 2.00000
26 -55.7851 2.00000
27 -53.3746 2.00000
28 -49.8417 2.00000
29 -46.2848 2.00000
30 -45.0237 2.00000
31 -43.8217 2.00000
32 -40.8854 2.00000
33 -39.6611 2.00000
34 -39.1660 2.00000
35 -38.2379 2.00000
36 -37.6210 2.00000
37 -35.6350 2.00000
38 -35.1053 2.00000
39 -34.0339 2.00000
40 -33.5024 2.00000
41 -33.0587 2.00000
42 -31.7619 2.00000
43 -31.4735 2.00000
44 -29.9655 2.00000
45 -29.6841 2.00000
46 -28.9500 2.00000
47 -28.5703 2.00000
48 -27.2420 2.00000
49 -26.8625 2.00000
50 -25.6075 2.00000
51 -25.1804 2.00000
52 -23.2089 2.00000
53 -23.0565 2.00000
54 -22.3360 2.00000
55 -22.1943 2.00000
56 -21.9476 2.00000
57 -21.0096 2.00000
58 -20.4085 2.00000
59 -20.0897 2.00000
60 -19.5968 2.00000
61 -18.6816 2.00000
62 -18.1666 2.00000
63 -17.6173 2.00000
64 -17.2151 2.00000
65 -16.7634 2.00000
66 -16.0626 2.00000
67 -15.7062 2.00000
68 -15.4934 2.00000
69 -14.9505 2.00000
70 -14.4747 2.00000
71 -14.2554 2.00000
72 -14.0384 2.00000
73 -13.6337 2.00000
74 -13.2025 2.00000
75 -12.5987 2.00000
76 -12.3351 2.00000
77 -12.1671 2.00000
78 -11.9397 2.00000
79 -11.3531 2.00000
80 -10.9058 2.00000
81 -10.8025 2.00000
82 -10.1645 2.00000
83 -9.8356 2.00000
84 -9.5058 2.00000
85 -9.1791 2.00000
86 -8.9600 2.00000
87 -8.6574 2.00000
88 -8.4355 2.00000
89 -8.2348 2.00000
90 -7.8735 2.00000
91 -7.4967 2.00000
92 -7.4083 2.00000
93 -7.2559 2.00000
94 -7.0607 2.00000
95 -6.8677 2.00000
96 -6.5630 2.00000
97 -6.4365 2.00000
98 -6.2231 2.00000
99 -6.0815 2.00000
100 -5.9268 2.00000
101 -5.8000 2.00000
102 -5.6534 2.00000
103 -5.4775 2.00000
104 -5.3021 2.00000
105 -5.2204 2.00000
106 -5.1456 2.00000
107 -5.0485 2.00000
108 -4.8943 2.00000
109 -4.7930 2.00000
110 -4.6515 2.00000
111 -4.5813 2.00000
112 -4.5245 2.00000
113 -4.3935 2.00000
114 -4.2200 2.00000
115 -4.0643 2.00000
116 -3.9904 2.00000
117 -3.8846 2.00000
118 -3.7674 2.00000
119 -3.6959 2.00000
120 -3.5863 2.00000
121 -3.4823 2.00000
122 -3.4034 2.00000
123 -3.3344 2.00000
124 -3.2239 2.00000
125 -3.1493 2.00000
126 -3.0838 2.00000
127 -2.9746 2.00000
128 -2.8792 2.00000
129 -2.8455 2.00000
130 -2.7488 2.00000
131 -2.6354 2.00000
132 -2.5713 2.00000
133 -2.5273 2.00000
134 -2.4655 2.00000
135 -2.3759 2.00000
136 -2.2955 2.00000
137 -2.2336 2.00000
138 -2.1841 2.00000
139 -2.1192 2.00000
140 -2.0691 2.00000
141 -2.0031 2.00000
142 -1.9576 2.00000
143 -1.9051 2.00000
144 -1.8666 2.00000
145 -1.8405 2.00000
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392 ********** 0.00000
--------------------------------------------------------------------------------------------------------
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
19.508 27.222 0.022 -0.017 0.005 0.041 -0.031 0.009
27.222 37.992 0.031 -0.023 0.007 0.056 -0.044 0.013
0.022 0.031 4.351 0.004 0.011 8.115 0.007 0.020
-0.017 -0.023 0.004 4.355 0.008 0.007 8.122 0.015
0.005 0.007 0.011 0.008 4.368 0.020 0.015 8.145
0.041 0.056 8.115 0.007 0.020 15.145 0.013 0.036
-0.031 -0.044 0.007 8.122 0.015 0.013 15.158 0.027
0.009 0.013 0.020 0.015 8.145 0.036 0.027 15.200
total augmentation occupancy for first ion, spin component: 1
66.273 -47.142 0.604 -0.121 0.185 -0.295 0.228 0.158
-47.142 33.852 -0.217 0.282 0.274 0.139 -0.243 -0.276
0.604 -0.217 3.798 1.533 2.394 -1.831 -0.709 -1.112
-0.121 0.282 1.533 6.191 1.248 -0.790 -2.940 -0.572
0.185 0.274 2.394 1.248 4.667 -1.042 -0.508 -2.141
-0.295 0.139 -1.831 -0.790 -1.042 0.913 0.375 0.502
0.228 -0.243 -0.709 -2.940 -0.508 0.375 1.437 0.236
0.158 -0.276 -1.112 -0.572 -2.141 0.502 0.236 1.015
------------------------ 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. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| 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 : 5587 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------