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 2025.11.16 01:51:57
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = 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 = 200
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 0.77 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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 C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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!!)
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 0.127 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 59 1.95
2 0.373 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.462 0.137 0.720-
4 0.100 0.396 0.150- 76 1.35 14 1.58 48 1.61 71 1.62 42 1.63 36 1.67 96 2.14
5 0.093 0.381 0.463- 10 1.44 37 1.62 49 1.63 72 1.63
6 0.351 0.370 0.229- 101 0.89 42 1.63 38 1.63 40 1.63 34 1.63 31 2.44
7 0.317 0.038 0.926- 30 1.13 78 1.49 24 2.07
8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.379 0.623 0.307- 92 1.62 38 1.62 50 1.63 60 1.63 17 2.31
10 0.219 0.305 0.467- 37 1.39 5 1.44 93 1.69
11 0.113 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.875 0.464- 94 1.33 70 1.43 53 1.62 33 1.62 88 1.63
13 0.359 0.871 0.229- 120 0.24 58 1.62 56 1.63 54 1.63 50 1.63 17 2.22
14 0.224 0.496 0.137- 42 1.47 4 1.58 48 1.83 96 1.98
15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.869 0.098 0.308- 95 1.50 46 1.62 75 1.62 85 1.62 65 1.62
17 0.412 0.654 0.210- 115 1.05 56 1.74 50 1.91 38 2.09 13 2.22 9 2.31
18 0.596 0.368 0.149- 31 0.93 110 1.10 97 1.46 79 1.61 73 1.63 40 1.63 67 1.67
19 0.599 0.424 0.461- 41 1.62 80 1.62 68 1.63
20 0.846 0.346 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 95 1.74 76 1.97
21 0.648 0.774 0.686- 29 1.13
22 0.632 0.678 0.385- 91 1.61 92 1.62 80 1.62 84 1.62 82 1.89
23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 118 1.71
24 0.149 0.961 0.883- 7 2.07
25 0.603 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.589 0.924 0.463- 84 1.62 64 1.62 57 1.62
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.576 0.103 0.080- 106 0.69 63 1.27 114 1.57 67 1.63
29 0.757 0.748 0.674- 21 1.13
30 0.319 0.127 0.957- 78 0.63 7 1.13
31 0.581 0.371 0.188- 18 0.93 40 1.28 110 1.29 73 1.37 97 1.63 6 2.44
32 0.071 0.016 0.103- 102 1.00 11 1.61
33 0.081 0.030 0.439- 70 1.11 12 1.62 1 1.63
34 0.301 0.242 0.268- 121 1.15 101 1.27 2 1.63 6 1.63
35 0.909 0.638 0.028-
36 0.154 0.270 0.108- 103 0.97 96 1.27 4 1.67
37 0.155 0.277 0.415- 93 1.34 10 1.39 1 1.62 5 1.62
38 0.417 0.490 0.268- 9 1.62 6 1.63 101 1.72 17 2.09
39 0.304 0.140 0.169-
40 0.464 0.310 0.184- 31 1.28 6 1.63 18 1.63 101 1.74
41 0.448 0.376 0.481- 19 1.62
42 0.222 0.436 0.194- 14 1.47 6 1.63 4 1.63
43 0.334 0.482 0.820-
44 0.267 0.071 0.356- 1 1.63 2 1.63 59 1.71
45 0.465 0.548 0.078- 79 1.23
46 0.013 0.146 0.336- 16 1.62 1 1.62
47 0.040 0.965 0.630-
48 0.050 0.521 0.110- 104 1.00 4 1.61 14 1.83
49 0.070 0.528 0.431- 5 1.63 8 1.63
50 0.308 0.743 0.268- 9 1.63 13 1.63 17 1.91
51 0.825 0.561 0.815-
52 0.165 0.763 0.107- 105 0.97 11 1.67
53 0.143 0.779 0.412- 12 1.62 8 1.62
54 0.421 0.993 0.268- 2 1.63 13 1.63
55 0.927 0.279 0.772- 62 0.99
56 0.476 0.810 0.186- 13 1.63 25 1.63 17 1.74
57 0.439 0.871 0.484- 26 1.62
58 0.233 0.936 0.192- 13 1.62 11 1.63
59 0.260 0.013 0.425- 44 1.71 1 1.95
60 0.276 0.578 0.358- 8 1.63 9 1.63
61 0.028 0.643 0.327- 23 1.62 8 1.62
62 0.983 0.215 0.749- 55 0.99
63 0.557 0.989 0.105- 106 1.00 28 1.27 25 1.61
64 0.575 0.081 0.442- 26 1.62 15 1.63
65 0.817 0.196 0.257- 95 0.50 16 1.62 20 1.62
66 0.917 0.015 0.767-
67 0.650 0.238 0.108- 107 0.97 28 1.63 18 1.67
68 0.658 0.326 0.410- 15 1.63 19 1.63
69 0.878 0.446 0.284- 118 1.24 23 1.62 20 1.62
70 0.985 0.975 0.450- 33 1.11 12 1.43 88 1.72
71 0.974 0.330 0.186- 76 0.57 20 1.62 4 1.62
72 0.946 0.327 0.487- 5 1.63
73 0.716 0.406 0.195- 31 1.37 20 1.62 18 1.63
74 0.648 0.493 0.993-
75 0.758 0.098 0.360- 15 1.62 16 1.62
76 0.029 0.342 0.193- 71 0.57 4 1.35 20 1.97
77 0.508 0.187 0.338- 15 1.62 2 1.62
78 0.258 0.148 0.963- 30 0.63 7 1.49
79 0.553 0.490 0.106- 108 1.00 97 1.21 45 1.23 18 1.61
80 0.587 0.580 0.438- 86 1.47 19 1.62 22 1.62
81 0.825 0.697 0.251- 23 1.62 27 1.63
82 0.449 0.739 0.393- 92 1.63 22 1.89
83 0.654 0.737 0.108- 109 0.97 25 1.66
84 0.648 0.832 0.411- 26 1.62 22 1.62
85 0.889 0.945 0.282- 16 1.62 27 1.63
86 0.437 0.576 0.440- 80 1.47
87 0.984 0.835 0.183- 27 1.62 11 1.62
88 0.936 0.829 0.486- 94 0.89 12 1.63 70 1.72
89 0.726 0.910 0.192- 27 1.62 25 1.63
90 0.118 0.602 0.634-
91 0.775 0.623 0.360- 22 1.61 23 1.62
92 0.519 0.682 0.334- 22 1.62 9 1.62 82 1.63
93 0.285 0.306 0.400- 37 1.34 10 1.69
94 0.015 0.799 0.500- 88 0.89 12 1.33
95 0.865 0.179 0.254- 65 0.50 16 1.50 20 1.74
96 0.277 0.311 0.109- 103 1.15 36 1.27 14 1.98 4 2.14
97 0.484 0.467 0.147- 79 1.21 18 1.46 31 1.63
98 0.849 0.437 0.680-
99 0.550 0.369 0.334-
100 0.195 0.790 0.787-
101 0.399 0.318 0.253- 6 0.89 34 1.27 38 1.72 40 1.74
102 0.102 0.113 0.108- 32 1.00
103 0.199 0.299 0.073- 36 0.97 96 1.15
104 0.095 0.613 0.110- 48 1.00
105 0.209 0.789 0.071- 52 0.97
106 0.592 0.085 0.108- 28 0.69 63 1.00
107 0.688 0.265 0.072- 67 0.97
108 0.592 0.584 0.109- 79 1.00
109 0.694 0.763 0.071- 83 0.97
110 0.576 0.259 0.159- 18 1.10 31 1.29
111 0.254 0.298 0.636-
112 0.140 0.236 0.202-
113 0.682 0.736 0.523-
114 0.690 0.114 0.033- 28 1.57
115 0.395 0.638 0.166- 17 1.05
116 0.311 0.009 0.802-
117 0.323 0.791 0.851-
118 0.958 0.512 0.253- 69 1.24 23 1.71
119 0.575 0.502 0.623-
120 0.358 0.846 0.229- 13 0.24
121 0.231 0.164 0.245- 34 1.15
122 0.920 0.995 0.709-
123 0.199 0.110 0.675-
-----------------------------------------------------------------------------
| |
| 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 = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
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 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple 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 constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.127403840 0.128900860 0.386072220
0.373072990 0.122799410 0.307207960
0.461694460 0.137353670 0.720143280
0.099783050 0.396344330 0.149732710
0.092778890 0.380798430 0.462623610
0.350822310 0.369686330 0.228685900
0.317411250 0.037908830 0.926091640
0.128209150 0.630025320 0.382030350
0.378965830 0.623095310 0.306718470
0.218777090 0.305172060 0.466819750
0.112869710 0.894859010 0.146639720
0.087641000 0.874830540 0.463620350
0.358973740 0.870590060 0.228551240
0.224152150 0.495572260 0.136952500
0.624149130 0.172036270 0.386786150
0.868819970 0.097749190 0.308257590
0.412031500 0.653925390 0.210076410
0.596019630 0.367846640 0.148594770
0.599372690 0.423526060 0.461041970
0.846255340 0.346394620 0.229543600
0.647909200 0.774495690 0.686281270
0.631527830 0.677662100 0.385202150
0.875217420 0.603465970 0.305131650
0.148860300 0.961146120 0.883245830
0.603326220 0.868372250 0.147657160
0.589392880 0.923718270 0.463282440
0.856352930 0.849146240 0.226491990
0.575774730 0.103355720 0.080489640
0.756623340 0.747934550 0.674020290
0.318502520 0.126981570 0.957208820
0.580887130 0.370864650 0.187829900
0.070825670 0.016057670 0.103409850
0.080740240 0.029576390 0.438546150
0.300711860 0.241597630 0.268472190
0.909124080 0.638264290 0.027580020
0.153655560 0.269516910 0.107659040
0.155425300 0.277410520 0.415047190
0.417411880 0.490417040 0.267949610
0.303594190 0.140334560 0.169495180
0.464423630 0.309763750 0.184149520
0.447682850 0.375774360 0.480718810
0.221956890 0.436347680 0.194464520
0.333708010 0.481600550 0.819768780
0.266581430 0.071098120 0.356357940
0.464567980 0.548180830 0.077559260
0.013254980 0.145539080 0.336190000
0.040090320 0.964897440 0.630052650
0.050030050 0.521176250 0.109773060
0.070141460 0.527932200 0.431330650
0.307564740 0.742996820 0.268295730
0.824589200 0.561114910 0.815441950
0.165043730 0.763458220 0.106717580
0.143286720 0.779130510 0.412188720
0.420996270 0.993088350 0.268363290
0.926755430 0.279467180 0.771756070
0.475841350 0.810243630 0.185657120
0.439082560 0.871082060 0.483701520
0.232762550 0.935823390 0.192235180
0.260088880 0.013344580 0.425402700
0.276325260 0.578210860 0.358485420
0.027971610 0.643148650 0.327049340
0.983145440 0.214728750 0.748865170
0.557214820 0.988656350 0.104578540
0.574792140 0.081103570 0.441565080
0.816680190 0.195759520 0.256554080
0.917411470 0.015205680 0.766726650
0.649741790 0.237669280 0.108341660
0.658058990 0.325536350 0.410276340
0.878327010 0.445733500 0.283623360
0.985267280 0.974709220 0.449839520
0.974366120 0.330167130 0.185960140
0.945705540 0.327340560 0.487190510
0.715515080 0.406156800 0.194614240
0.648012440 0.492736620 0.993381260
0.758052010 0.098348980 0.359893970
0.028760200 0.341987770 0.193467590
0.507507990 0.186804260 0.337987710
0.258156120 0.147642670 0.962684360
0.553447230 0.489849400 0.105785830
0.587116050 0.579874010 0.438134980
0.825404900 0.696538160 0.251495130
0.448908900 0.738907370 0.392968210
0.653857680 0.736716960 0.107577810
0.647690710 0.831571940 0.410997520
0.888815390 0.945461240 0.281639790
0.436521350 0.576057040 0.440376600
0.984353870 0.835469260 0.182932760
0.935901530 0.829448690 0.486074290
0.726021980 0.910386090 0.191699920
0.117772290 0.601763620 0.633537860
0.775467720 0.622874080 0.359843620
0.519433320 0.682294690 0.334283070
0.285146140 0.305510200 0.400355620
0.014859870 0.799253340 0.499971230
0.864789680 0.179169780 0.254043680
0.277081110 0.310717870 0.109335580
0.483888280 0.467212750 0.147400800
0.848862460 0.437265050 0.679985090
0.550219560 0.368560740 0.333874990
0.195285740 0.790379880 0.786976860
0.398964930 0.318355090 0.253225130
0.102403940 0.112914320 0.107518330
0.198976980 0.298669800 0.072797740
0.095192140 0.612953480 0.109813290
0.209290930 0.788979950 0.071116390
0.591608670 0.084785100 0.108295640
0.688352130 0.264918110 0.071838610
0.591878980 0.584487400 0.108567650
0.693840840 0.762652170 0.071161920
0.575955690 0.259389490 0.158563230
0.254031090 0.297595630 0.636091100
0.139958280 0.235621340 0.201595780
0.682497340 0.736420310 0.523289810
0.690005230 0.114364040 0.033319290
0.394764950 0.638314420 0.166308840
0.311266780 0.009102600 0.801953560
0.323331950 0.791041860 0.851464560
0.957580370 0.512306590 0.252814580
0.574720310 0.501816100 0.623453760
0.358255280 0.845808410 0.229362180
0.231077330 0.164410140 0.244965230
0.919931890 0.994821060 0.709254460
0.199416120 0.109919550 0.674756680
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
----------------------------------------------------------------------------------------
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)
0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000
Length of vectors
0.051311944 0.051311944 0.042684551
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
0.051312 0.000000 0.000000 1.000000
0.000000 0.051312 0.000000 1.000000
0.051312 0.051312 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 342
number of dos NEDOS = 301 number of ions NIONS = 123
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 276480
max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355
dimension x,y,z NGX = 48 NGY = 48 NGZ = 120
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240
support grid NGXF= 96 NGYF= 96 NGZF= 240
ions per type = 31 67 3 22
NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 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. 15.89 15.89 38.20*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; 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
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= -0.217E-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 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 560.0000 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 = 0.73E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 18.09 122.05
Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530
Thomas-Fermi vector in A = 2.167957
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 62
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 : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05131194 0.00000000 0.00000000 0.250
0.00000000 0.05131194 0.00000000 0.250
0.05131194 0.05131194 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)
0.12740384 0.12890086 0.38607222
0.37307299 0.12279941 0.30720796
0.46169446 0.13735367 0.72014328
0.09978305 0.39634433 0.14973271
0.09277889 0.38079843 0.46262361
0.35082231 0.36968633 0.22868590
0.31741125 0.03790883 0.92609164
0.12820915 0.63002532 0.38203035
0.37896583 0.62309531 0.30671847
0.21877709 0.30517206 0.46681975
0.11286971 0.89485901 0.14663972
0.08764100 0.87483054 0.46362035
0.35897374 0.87059006 0.22855124
0.22415215 0.49557226 0.13695250
0.62414913 0.17203627 0.38678615
0.86881997 0.09774919 0.30825759
0.41203150 0.65392539 0.21007641
0.59601963 0.36784664 0.14859477
0.59937269 0.42352606 0.46104197
0.84625534 0.34639462 0.22954360
0.64790920 0.77449569 0.68628127
0.63152783 0.67766210 0.38520215
0.87521742 0.60346597 0.30513165
0.14886030 0.96114612 0.88324583
0.60332622 0.86837225 0.14765716
0.58939288 0.92371827 0.46328244
0.85635293 0.84914624 0.22649199
0.57577473 0.10335572 0.08048964
0.75662334 0.74793455 0.67402029
0.31850252 0.12698157 0.95720882
0.58088713 0.37086465 0.18782990
0.07082567 0.01605767 0.10340985
0.08074024 0.02957639 0.43854615
0.30071186 0.24159763 0.26847219
0.90912408 0.63826429 0.02758002
0.15365556 0.26951691 0.10765904
0.15542530 0.27741052 0.41504719
0.41741188 0.49041704 0.26794961
0.30359419 0.14033456 0.16949518
0.46442363 0.30976375 0.18414952
0.44768285 0.37577436 0.48071881
0.22195689 0.43634768 0.19446452
0.33370801 0.48160055 0.81976878
0.26658143 0.07109812 0.35635794
0.46456798 0.54818083 0.07755926
0.01325498 0.14553908 0.33619000
0.04009032 0.96489744 0.63005265
0.05003005 0.52117625 0.10977306
0.07014146 0.52793220 0.43133065
0.30756474 0.74299682 0.26829573
0.82458920 0.56111491 0.81544195
0.16504373 0.76345822 0.10671758
0.14328672 0.77913051 0.41218872
0.42099627 0.99308835 0.26836329
0.92675543 0.27946718 0.77175607
0.47584135 0.81024363 0.18565712
0.43908256 0.87108206 0.48370152
0.23276255 0.93582339 0.19223518
0.26008888 0.01334458 0.42540270
0.27632526 0.57821086 0.35848542
0.02797161 0.64314865 0.32704934
0.98314544 0.21472875 0.74886517
0.55721482 0.98865635 0.10457854
0.57479214 0.08110357 0.44156508
0.81668019 0.19575952 0.25655408
0.91741147 0.01520568 0.76672665
0.64974179 0.23766928 0.10834166
0.65805899 0.32553635 0.41027634
0.87832701 0.44573350 0.28362336
0.98526728 0.97470922 0.44983952
0.97436612 0.33016713 0.18596014
0.94570554 0.32734056 0.48719051
0.71551508 0.40615680 0.19461424
0.64801244 0.49273662 0.99338126
0.75805201 0.09834898 0.35989397
0.02876020 0.34198777 0.19346759
0.50750799 0.18680426 0.33798771
0.25815612 0.14764267 0.96268436
0.55344723 0.48984940 0.10578583
0.58711605 0.57987401 0.43813498
0.82540490 0.69653816 0.25149513
0.44890890 0.73890737 0.39296821
0.65385768 0.73671696 0.10757781
0.64769071 0.83157194 0.41099752
0.88881539 0.94546124 0.28163979
0.43652135 0.57605704 0.44037660
0.98435387 0.83546926 0.18293276
0.93590153 0.82944869 0.48607429
0.72602198 0.91038609 0.19169992
0.11777229 0.60176362 0.63353786
0.77546772 0.62287408 0.35984362
0.51943332 0.68229469 0.33428307
0.28514614 0.30551020 0.40035562
0.01485987 0.79925334 0.49997123
0.86478968 0.17916978 0.25404368
0.27708111 0.31071787 0.10933558
0.48388828 0.46721275 0.14740080
0.84886246 0.43726505 0.67998509
0.55021956 0.36856074 0.33387499
0.19528574 0.79037988 0.78697686
0.39896493 0.31835509 0.25322513
0.10240394 0.11291432 0.10751833
0.19897698 0.29866980 0.07279774
0.09519214 0.61295348 0.10981329
0.20929093 0.78897995 0.07111639
0.59160867 0.08478510 0.10829564
0.68835213 0.26491811 0.07183861
0.59187898 0.58448740 0.10856765
0.69384084 0.76265217 0.07116192
0.57595569 0.25938949 0.15856323
0.25403109 0.29759563 0.63609110
0.13995828 0.23562134 0.20159578
0.68249734 0.73642031 0.52328981
0.69000523 0.11436404 0.03331929
0.39476495 0.63831442 0.16630884
0.31126678 0.00910260 0.80195356
0.32333195 0.79104186 0.85146456
0.95758037 0.51230659 0.25281458
0.57472031 0.50181610 0.62345376
0.35825528 0.84580841 0.22936218
0.23107733 0.16441014 0.24496523
0.91993189 0.99482106 0.70925446
0.19941612 0.10991955 0.67475668
position of ions in cartesian coordinates (Angst):
1.24146379 1.25605123 9.04477643
3.63534260 1.19659675 7.19716978
4.49889856 1.33841811 16.87128632
0.97231797 3.86210598 3.50789002
0.90406719 3.71062176 10.83819790
3.41852485 3.60234190 5.35758009
3.09295679 0.36939577 21.69617859
1.24931098 6.13916833 8.95008479
3.69276432 6.07164009 7.18570217
2.13183397 2.97369421 10.93650372
1.09983857 8.71979255 3.43542844
0.85400195 8.52462873 10.86154920
3.49795499 8.48330813 5.35442531
2.18421028 4.82901468 3.20847935
6.08190885 1.67637647 9.06150215
8.46605981 0.95249939 7.22176018
4.01496679 6.37205826 4.92160291
5.80780600 3.58441537 3.48123072
5.84047929 4.12697346 10.80114374
8.24618283 3.37538002 5.37767401
6.31343458 7.54693384 16.07797798
6.15380926 6.60335635 9.02439271
8.52839861 5.88036552 7.14852665
1.45054240 9.36571536 20.69240067
5.87900375 8.46169708 3.45926469
5.74323283 9.00100641 10.85363275
8.34457698 8.27435269 5.30618186
5.61053322 1.00713121 1.88568553
7.37277994 7.28811359 15.79073167
3.10359048 1.23734905 22.42518193
5.66035008 3.61382383 4.40041879
0.69014799 0.15647107 2.42265287
0.78675874 0.28820181 10.27411887
2.93023259 2.35420462 6.28968056
8.85879596 6.21945149 0.64613588
1.49726895 2.62625902 2.52220154
1.51451386 2.70317688 9.72359275
4.06739493 4.77878057 6.27743772
2.95831894 1.36746486 3.97087884
4.52549247 3.01843710 4.31419603
4.36236495 3.66166561 11.26212645
2.16281896 4.25191143 4.55585255
3.25175764 4.69286987 19.20528065
2.59765476 0.69280283 8.34863978
4.52689906 5.34164943 1.81703352
0.12916077 1.41817937 7.87615174
0.39065291 9.40226942 14.76067187
0.48750882 5.07850816 2.57172812
0.68348083 5.14434030 10.10507644
2.99700925 7.23999877 6.28554651
8.03506103 5.46768324 19.10391306
1.60823892 7.43938120 2.50014531
1.39623165 7.59209701 9.65662543
4.10232237 9.67697067 6.28712928
9.03060147 2.72321763 18.08045425
4.63675038 7.89527321 4.34951560
4.27856097 8.48810234 11.33200443
2.26811277 9.11896258 4.50362428
2.53438928 0.13003386 9.96619833
2.69260176 5.63427165 8.39848170
0.27256432 6.26704625 7.66200728
9.58008377 2.09238565 17.54417357
5.42967951 9.63378384 2.45003257
5.60095855 0.79029914 10.34484539
7.95799311 1.90754341 6.01046689
8.93955094 0.14816901 17.96262660
6.33129192 2.31592552 2.53819374
6.41233738 3.17213037 9.61182281
8.55869945 4.34336986 6.64463732
9.60075966 9.49787855 10.53869633
9.49453527 3.21725417 4.35661465
9.21525741 3.18971117 11.41374337
6.97220790 3.95772183 4.55936014
6.31444058 4.80138330 23.27261828
7.38670136 0.95834393 8.43148076
0.28024859 3.33243827 4.53249679
4.94532026 1.82028049 7.91826791
2.51555584 1.43867742 22.55346113
5.39296691 4.77324931 2.47831657
5.72104667 5.65047791 10.26448611
8.04300948 6.78729072 5.89194743
4.37431197 7.20014986 9.20633347
6.37139847 7.17880581 2.52029851
6.31130554 8.10310309 9.62871838
8.66090158 9.21287687 6.59816688
4.25360372 5.61328414 10.31700206
9.59185910 8.14107982 4.28569016
9.11972400 8.08241346 11.38759292
7.07459050 8.87109338 4.49108438
1.14761088 5.86377728 14.84232225
7.55640561 6.06948436 8.43030118
5.06152449 6.64849779 7.83147679
2.77855523 2.97698915 9.37940335
0.14479933 7.78818031 11.71316599
8.42678737 1.74588767 5.95165404
2.69996700 3.02773435 2.56147898
4.71516224 4.55267054 3.45325877
8.27158745 4.26085057 15.93047309
5.36151546 3.59137379 7.82191643
1.90292674 7.70171447 18.43704204
3.88764195 3.10215387 5.93247731
0.99785676 1.10027327 2.51890503
1.93889537 2.91033411 1.70548216
0.92758267 5.97281485 2.57267062
2.03939780 7.68807311 1.66609203
5.76482420 0.82617315 2.53711560
6.70752343 2.58144684 1.68301197
5.76745818 5.69543226 2.54348816
6.76100717 7.43152679 1.66715869
5.61229655 2.52757420 3.71476861
2.47536023 2.89986705 14.90213874
1.36379827 2.29596974 4.72292142
6.65047248 7.17591516 12.25946622
6.72363176 1.11439980 0.78059366
3.84671600 6.21993997 3.89623028
3.03308311 0.08869865 18.78791138
3.15064999 7.70816502 19.94783924
9.33096955 4.99207935 5.92285908
5.60025861 4.88985666 14.60607518
3.49095409 8.24182781 5.37342376
2.25169145 1.60206502 5.73896702
8.96411071 9.69385475 16.61618653
1.94317449 1.07109127 15.80798358
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
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 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 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 435334. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12437. kBytes
fftplans : 26030. kBytes
grid : 64524. kBytes
one-center: 377. kBytes
wavefun : 301966. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2997
total energy-change (2. order) : 0.5313703E+04 (-0.2415579E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -89197.26683410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.30702540
PAW double counting = 26323.16748245 -25900.19020917
entropy T*S EENTRO = -0.01729517
eigenvalues EBANDS = -2352.44019812
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5313.70271639 eV
energy without entropy = 5313.72001156 energy(sigma->0) = 5313.70848145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3591
total energy-change (2. order) :-0.4548614E+04 (-0.4395650E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -89197.26683410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.30702540
PAW double counting = 26323.16748245 -25900.19020917
entropy T*S EENTRO = -0.02469370
eigenvalues EBANDS = -6901.04725562
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 765.08826036 eV
energy without entropy = 765.11295406 energy(sigma->0) = 765.09649159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3249
total energy-change (2. order) :-0.5580630E+03 (-0.5385833E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -89197.26683410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.30702540
PAW double counting = 26323.16748245 -25900.19020917
entropy T*S EENTRO = 0.05788008
eigenvalues EBANDS = -7459.19286839
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 207.02522136 eV
energy without entropy = 206.96734129 energy(sigma->0) = 207.00592801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3519
total energy-change (2. order) :-0.2129188E+02 (-0.2090821E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -89197.26683410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.30702540
PAW double counting = 26323.16748245 -25900.19020917
entropy T*S EENTRO = 0.03783445
eigenvalues EBANDS = -7480.46470152
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 185.73334261 eV
energy without entropy = 185.69550816 energy(sigma->0) = 185.72073113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3537
total energy-change (2. order) :-0.7029804E+00 (-0.7001565E+00)
number of electron 559.9999925 magnetization
augmentation part 46.6981739 magnetization
Broyden mixing:
rms(total) = 0.28243E+03 rms(broyden)= 0.28243E+03
rms(prec ) = 0.28246E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -89197.26683410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.30702540
PAW double counting = 26323.16748245 -25900.19020917
entropy T*S EENTRO = 0.03226485
eigenvalues EBANDS = -7481.16211228
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 185.03036225 eV
energy without entropy = 184.99809740 energy(sigma->0) = 185.01960730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3114
total energy-change (2. order) :-0.3060126E+02 (-0.8534636E+02)
number of electron 559.9999877 magnetization
augmentation part 32.6653598 magnetization
Broyden mixing:
rms(total) = 0.11299E+03 rms(broyden)= 0.11299E+03
rms(prec ) = 0.11326E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6108
1.6108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90007.41433526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1791.41545691
PAW double counting = 5545654.78860037 -5545264.21782971
entropy T*S EENTRO = 0.06045560
eigenvalues EBANDS = -6751.34598800
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 154.42910503 eV
energy without entropy = 154.36864942 energy(sigma->0) = 154.40895316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4527
total energy-change (2. order) :-0.1874566E+04 (-0.1464048E+04)
number of electron 560.0000024 magnetization
augmentation part 24.9638418 magnetization
Broyden mixing:
rms(total) = 0.10014E+03 rms(broyden)= 0.10014E+03
rms(prec ) = 0.10421E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9136
1.5228 0.3044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -93514.15493381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1772.64187056
PAW double counting = 14249400.37777196-14249019.84842488
entropy T*S EENTRO = -0.02462407
eigenvalues EBANDS = -5090.27097791
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1720.13657304 eV
energy without entropy = -1720.11194898 energy(sigma->0) = -1720.12836502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4401
total energy-change (2. order) : 0.1797735E+04 (-0.9070180E+03)
number of electron 559.9999929 magnetization
augmentation part 39.9916404 magnetization
Broyden mixing:
rms(total) = 0.15729E+02 rms(broyden)= 0.15723E+02
rms(prec ) = 0.16686E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7721
1.4780 0.5403 0.2979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -89517.64280069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1750.06157306
PAW double counting = 12983765.20748088-12983377.04389520
entropy T*S EENTRO = -0.04179019
eigenvalues EBANDS = -7274.08469921
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.59861376 eV
energy without entropy = 77.64040395 energy(sigma->0) = 77.61254382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3321
total energy-change (2. order) : 0.1460939E+03 (-0.2583426E+03)
number of electron 559.9999914 magnetization
augmentation part 43.8908518 magnetization
Broyden mixing:
rms(total) = 0.19550E+02 rms(broyden)= 0.19549E+02
rms(prec ) = 0.20050E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7574
1.3880 0.6824 0.6824 0.2767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -89264.17958104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1760.01580558
PAW double counting = 12624567.00117867-12624179.33924647
entropy T*S EENTRO = -0.03200609
eigenvalues EBANDS = -7390.91635425
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 223.69254151 eV
energy without entropy = 223.72454760 energy(sigma->0) = 223.70321020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) : 0.7068387E+02 (-0.4405907E+02)
number of electron 559.9999896 magnetization
augmentation part 39.8942245 magnetization
Broyden mixing:
rms(total) = 0.46151E+02 rms(broyden)= 0.46151E+02
rms(prec ) = 0.46430E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6191
1.3802 0.6527 0.6527 0.2969 0.1132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90524.27407647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1782.49050021
PAW double counting = 12110425.96060548-12110043.33630403
entropy T*S EENTRO = -0.08677739
eigenvalues EBANDS = -6077.52028034
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 294.37641256 eV
energy without entropy = 294.46318995 energy(sigma->0) = 294.40533836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3231
total energy-change (2. order) :-0.3069867E+02 (-0.1033140E+02)
number of electron 559.9999894 magnetization
augmentation part 39.8517506 magnetization
Broyden mixing:
rms(total) = 0.19623E+02 rms(broyden)= 0.19623E+02
rms(prec ) = 0.20375E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5981
1.4457 0.6690 0.6690 0.3218 0.3212 0.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90294.91592519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1777.74325996
PAW double counting = 12089153.78813693-12088770.41758269
entropy T*S EENTRO = -0.01933527
eigenvalues EBANDS = -6333.64355547
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 263.67774336 eV
energy without entropy = 263.69707863 energy(sigma->0) = 263.68418845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) : 0.6625557E+02 (-0.3161072E+01)
number of electron 559.9999881 magnetization
augmentation part 39.8733511 magnetization
Broyden mixing:
rms(total) = 0.18517E+02 rms(broyden)= 0.18516E+02
rms(prec ) = 0.18835E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5778
1.4656 0.6650 0.6650 0.4030 0.3211 0.2624 0.2624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90094.64510524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1784.50152318
PAW double counting = 12488342.09304749-12487960.69421628
entropy T*S EENTRO = -0.04384452
eigenvalues EBANDS = -6472.42084087
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 329.93330887 eV
energy without entropy = 329.97715339 energy(sigma->0) = 329.94792371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3393
total energy-change (2. order) :-0.2519720E+01 (-0.2158423E+01)
number of electron 559.9999886 magnetization
augmentation part 38.1595790 magnetization
Broyden mixing:
rms(total) = 0.22045E+02 rms(broyden)= 0.22044E+02
rms(prec ) = 0.22467E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5497
1.4904 0.4580 0.6132 0.6132 0.3806 0.3806 0.3233 0.1383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90075.24577028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1786.20400946
PAW double counting = 12701795.40701645-12701414.33946097
entropy T*S EENTRO = 0.13680994
eigenvalues EBANDS = -6495.89176058
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 327.41358913 eV
energy without entropy = 327.27677919 energy(sigma->0) = 327.36798582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3645
total energy-change (2. order) :-0.5812517E+01 (-0.1719996E+02)
number of electron 559.9999856 magnetization
augmentation part 35.6584681 magnetization
Broyden mixing:
rms(total) = 0.24776E+02 rms(broyden)= 0.24774E+02
rms(prec ) = 0.25074E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5457
1.5424 0.5078 0.7277 0.5605 0.5605 0.3467 0.3467 0.1596 0.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90015.67149331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1784.98383716
PAW double counting = 12982096.59500813-12981715.26890198
entropy T*S EENTRO = 0.01672333
eigenvalues EBANDS = -6560.19684636
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 321.60107208 eV
energy without entropy = 321.58434874 energy(sigma->0) = 321.59549763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3267
total energy-change (2. order) :-0.2431389E+02 (-0.1188160E+02)
number of electron 559.9999918 magnetization
augmentation part 37.2175259 magnetization
Broyden mixing:
rms(total) = 0.32263E+02 rms(broyden)= 0.32262E+02
rms(prec ) = 0.32486E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5684
1.6791 0.5549 0.9294 0.6557 0.6557 0.3633 0.3070 0.1963 0.1963 0.1460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -89874.93426302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1779.60325062
PAW double counting = 13482475.54768048-13482093.35415869
entropy T*S EENTRO = -0.10062595
eigenvalues EBANDS = -6720.61744355
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.28718499 eV
energy without entropy = 297.38781094 energy(sigma->0) = 297.32072697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.1794764E+02 (-0.3398878E+01)
number of electron 559.9999973 magnetization
augmentation part 38.3076603 magnetization
Broyden mixing:
rms(total) = 0.47916E+02 rms(broyden)= 0.47915E+02
rms(prec ) = 0.48164E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5769
1.8991 1.0307 0.5848 0.6999 0.6999 0.3765 0.2909 0.2143 0.2143 0.1677
0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -89580.46143434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1773.31749761
PAW double counting = 14410514.25021001-14410130.96629409
entropy T*S EENTRO = 0.00496833
eigenvalues EBANDS = -7027.94814512
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 279.33954750 eV
energy without entropy = 279.33457918 energy(sigma->0) = 279.33789139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3222
total energy-change (2. order) :-0.2423814E+02 (-0.1257145E+02)
number of electron 559.9999893 magnetization
augmentation part 39.0313418 magnetization
Broyden mixing:
rms(total) = 0.67033E+02 rms(broyden)= 0.67032E+02
rms(prec ) = 0.67126E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5810
2.0235 0.6133 1.0175 0.7472 0.7472 0.4381 0.3168 0.2679 0.2679 0.1790
0.1790 0.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -89343.66646155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1769.05685981
PAW double counting = 15494676.59031123-15494292.83921375
entropy T*S EENTRO = -0.02855914
eigenvalues EBANDS = -7285.15427615
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 255.10140557 eV
energy without entropy = 255.12996471 energy(sigma->0) = 255.11092528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3303
total energy-change (2. order) :-0.8029474E+02 (-0.6159201E+01)
number of electron 559.9999900 magnetization
augmentation part 37.1120621 magnetization
Broyden mixing:
rms(total) = 0.83829E+02 rms(broyden)= 0.83829E+02
rms(prec ) = 0.84028E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5373
1.5139 0.6266 1.0439 0.7820 0.7820 0.5367 0.4738 0.2735 0.2735 0.1824
0.1824 0.1573 0.1573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -89038.54595610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1765.62093459
PAW double counting = 16750995.08883254-16750610.77108723
entropy T*S EENTRO = -0.01751990
eigenvalues EBANDS = -7667.71127882
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 174.80667018 eV
energy without entropy = 174.82419008 energy(sigma->0) = 174.81251015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3888
total energy-change (2. order) :-0.3941526E+04 (-0.3829177E+04)
number of electron 559.9999828 magnetization
augmentation part 36.7855646 magnetization
Broyden mixing:
rms(total) = 0.97729E+02 rms(broyden)= 0.97704E+02
rms(prec ) = 0.97932E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5014
1.2139 1.2139 0.6306 0.7653 0.7653 0.6708 0.4568 0.2803 0.2803 0.1841
0.1841 0.1552 0.1552 0.0644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -88930.31174153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1762.47540296
PAW double counting = 16951666.80912695-16951281.85286453
entropy T*S EENTRO = 0.01337627
eigenvalues EBANDS = -11714.99587171
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3766.71982649 eV
energy without entropy = -3766.73320277 energy(sigma->0) = -3766.72428525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3627
total energy-change (2. order) : 0.3938707E+04 (-0.9192981E+03)
number of electron 559.9999857 magnetization
augmentation part 37.8594955 magnetization
Broyden mixing:
rms(total) = 0.10346E+03 rms(broyden)= 0.10344E+03
rms(prec ) = 0.10357E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4987
1.3070 1.3070 0.6398 0.9181 0.6390 0.6390 0.5279 0.2895 0.2895 0.2025
0.2025 0.1547 0.1547 0.1047 0.1047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -88886.35220857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1767.50458464
PAW double counting = 16965785.91769571-16965400.91933504
entropy T*S EENTRO = -0.05288156
eigenvalues EBANDS = -7825.25311495
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 171.98748533 eV
energy without entropy = 172.04036689 energy(sigma->0) = 172.00511252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3294
total energy-change (2. order) :-0.4792091E+02 (-0.1428852E+02)
number of electron 559.9999925 magnetization
augmentation part 38.6761021 magnetization
Broyden mixing:
rms(total) = 0.11379E+03 rms(broyden)= 0.11379E+03
rms(prec ) = 0.11391E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4753
1.3299 1.3299 0.6420 0.9692 0.6202 0.6202 0.5248 0.2951 0.2951 0.2077
0.2077 0.1519 0.1519 0.1049 0.1049 0.0497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -88806.26149418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1760.70381279
PAW double counting = 17338435.32810348-17338050.10532908
entropy T*S EENTRO = -0.07377117
eigenvalues EBANDS = -7946.66749432
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 124.06657262 eV
energy without entropy = 124.14034379 energy(sigma->0) = 124.09116301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3483
total energy-change (2. order) :-0.3625255E+01 (-0.1647703E+01)
number of electron 559.9999919 magnetization
augmentation part 38.8506357 magnetization
Broyden mixing:
rms(total) = 0.11671E+03 rms(broyden)= 0.11671E+03
rms(prec ) = 0.11683E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4513
1.3006 1.3006 0.6424 0.9705 0.6150 0.6150 0.5523 0.2844 0.2844 0.2027
0.2027 0.1581 0.1581 0.1022 0.1022 0.0902 0.0902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -88797.89109944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1760.20739704
PAW double counting = 17375505.85395448-17375120.63019560
entropy T*S EENTRO = -0.10522565
eigenvalues EBANDS = -7958.13625800
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 120.44131793 eV
energy without entropy = 120.54654358 energy(sigma->0) = 120.47639314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) : 0.1424143E+02 (-0.9644287E+00)
number of electron 559.9999894 magnetization
augmentation part 38.8356671 magnetization
Broyden mixing:
rms(total) = 0.11405E+03 rms(broyden)= 0.11405E+03
rms(prec ) = 0.11416E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4293
1.3007 1.3007 0.6423 0.9680 0.6154 0.6154 0.5482 0.2840 0.2840 0.2020
0.2020 0.1583 0.1583 0.1035 0.1035 0.1025 0.1025 0.0358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -88834.29465533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1760.91256156
PAW double counting = 17158686.71738521-17158301.67295955
entropy T*S EENTRO = 0.03036352
eigenvalues EBANDS = -7908.15269653
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 134.68274397 eV
energy without entropy = 134.65238045 energy(sigma->0) = 134.67262279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3303
total energy-change (2. order) :-0.9555060E+00 (-0.1334199E+00)
number of electron 559.9999875 magnetization
augmentation part 38.6245267 magnetization
Broyden mixing:
rms(total) = 0.11311E+03 rms(broyden)= 0.11310E+03
rms(prec ) = 0.11323E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4142
1.3012 1.3012 0.9691 0.6421 0.6153 0.6153 0.5492 0.2836 0.2836 0.2002
0.2002 0.1587 0.1587 0.1223 0.1223 0.1024 0.1024 0.0854 0.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -88833.83069177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1760.94310002
PAW double counting = 17145396.78882390-17145011.71399749
entropy T*S EENTRO = 0.00238136
eigenvalues EBANDS = -7909.60512318
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 133.72723795 eV
energy without entropy = 133.72485659 energy(sigma->0) = 133.72644416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) : 0.2686486E-01 (-0.5647109E-01)
number of electron 559.9999887 magnetization
augmentation part 38.8127380 magnetization
Broyden mixing:
rms(total) = 0.11312E+03 rms(broyden)= 0.11312E+03
rms(prec ) = 0.11324E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4079
1.3089 1.3089 0.9764 0.6412 0.6194 0.6194 0.5329 0.2854 0.2854 0.1643
0.2009 0.2009 0.1675 0.1675 0.1570 0.1570 0.1006 0.1006 0.0813 0.0813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -88834.46035675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1760.76710206
PAW double counting = 17149727.81923957-17149342.71610789
entropy T*S EENTRO = 0.00510541
eigenvalues EBANDS = -7908.80362470
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 133.75410280 eV
energy without entropy = 133.74899739 energy(sigma->0) = 133.75240100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3222
total energy-change (2. order) : 0.3510089E+01 (-0.1716329E+00)
number of electron 559.9999869 magnetization
augmentation part 38.2534371 magnetization
Broyden mixing:
rms(total) = 0.11205E+03 rms(broyden)= 0.11205E+03
rms(prec ) = 0.11217E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4350
1.3346 1.3346 1.1307 0.6251 0.6242 0.6242 0.4197 0.4901 0.2984 0.2984
0.2785 0.2785 0.2256 0.2256 0.1885 0.1885 0.1418 0.1418 0.1160 0.1025
0.0685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -88862.13969729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1760.85524745
PAW double counting = 17130959.58076440-17130574.29389972
entropy T*S EENTRO = 0.06380119
eigenvalues EBANDS = -7877.94476958
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 137.26419156 eV
energy without entropy = 137.20039037 energy(sigma->0) = 137.24292449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3303
total energy-change (2. order) :-0.2098116E+02 (-0.2678046E+00)
number of electron 559.9999869 magnetization
augmentation part 38.6398156 magnetization
Broyden mixing:
rms(total) = 0.11512E+03 rms(broyden)= 0.11512E+03
rms(prec ) = 0.11525E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4940
1.5391 1.5391 0.7866 0.7866 0.8855 0.8855 0.6605 0.6605 0.4084 0.4084
0.3371 0.3371 0.2116 0.2116 0.2400 0.2400 0.1384 0.1384 0.1428 0.1428
0.0991 0.0686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -88832.84658977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1760.30146176
PAW double counting = 17496190.80550639-17495805.38511344
entropy T*S EENTRO = 0.04025854
eigenvalues EBANDS = -7927.77524029
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 116.28302829 eV
energy without entropy = 116.24276975 energy(sigma->0) = 116.26960878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3105
total energy-change (2. order) :-0.2421534E+02 (-0.1205934E+02)
number of electron 559.9999871 magnetization
augmentation part 39.3809483 magnetization
Broyden mixing:
rms(total) = 0.99672E+02 rms(broyden)= 0.99672E+02
rms(prec ) = 0.99791E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5097
1.7254 1.7254 1.0648 0.7283 0.7004 0.6810 0.6810 0.6453 0.6453 0.4259
0.4259 0.3248 0.2702 0.2654 0.2654 0.2110 0.2110 0.1377 0.1377 0.1418
0.1418 0.0990 0.0686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -89372.56303605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1765.45206542
PAW double counting = 17462691.62317618-17462306.09277627
entropy T*S EENTRO = -0.05450205
eigenvalues EBANDS = -7417.43998198
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 92.06769036 eV
energy without entropy = 92.12219241 energy(sigma->0) = 92.08585771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3339
total energy-change (2. order) :-0.4025463E+02 (-0.1914205E+02)
number of electron 559.9999916 magnetization
augmentation part 39.3039839 magnetization
Broyden mixing:
rms(total) = 0.67373E+02 rms(broyden)= 0.67373E+02
rms(prec ) = 0.67524E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5117
1.8556 1.8556 1.1299 0.7236 0.7318 0.7318 0.5894 0.5894 0.4327 0.4327
0.4881 0.4881 0.3085 0.3085 0.2107 0.2107 0.2321 0.2321 0.1380 0.1380
0.1425 0.1425 0.0990 0.0686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -89841.41494403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1780.76217157
PAW double counting = 16510450.01725775-16510066.78264413
entropy T*S EENTRO = -0.00261056
eigenvalues EBANDS = -7001.90891620
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 51.81305950 eV
energy without entropy = 51.81567006 energy(sigma->0) = 51.81392969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3501
total energy-change (2. order) :-0.2345713E+02 (-0.9096928E+01)
number of electron 559.9999918 magnetization
augmentation part 39.4123026 magnetization
Broyden mixing:
rms(total) = 0.43702E+02 rms(broyden)= 0.43702E+02
rms(prec ) = 0.43969E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5116
1.8555 1.8555 1.1850 0.7208 0.7047 0.7047 0.6022 0.6022 0.4394 0.4394
0.5065 0.5065 0.3835 0.3835 0.2568 0.2469 0.2469 0.2120 0.2120 0.1378
0.1378 0.1421 0.1421 0.0990 0.0686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90149.50015402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1787.90772312
PAW double counting = 15685974.70289178-15685591.90406446
entropy T*S EENTRO = -0.04315023
eigenvalues EBANDS = -6723.95005937
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 28.35593192 eV
energy without entropy = 28.39908215 energy(sigma->0) = 28.37031533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) :-0.1429318E+02 (-0.4744462E+01)
number of electron 559.9999959 magnetization
augmentation part 38.4734780 magnetization
Broyden mixing:
rms(total) = 0.30840E+02 rms(broyden)= 0.30839E+02
rms(prec ) = 0.31243E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4934
1.8597 1.8597 1.1826 0.7209 0.7004 0.7004 0.6080 0.6080 0.4386 0.4386
0.5081 0.5081 0.3799 0.3799 0.2583 0.2461 0.2461 0.2119 0.2119 0.1378
0.1378 0.1421 0.1421 0.0343 0.0990 0.0686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90281.49149016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1792.47047523
PAW double counting = 15400133.41129005-15399751.05886774
entropy T*S EENTRO = 0.00408903
eigenvalues EBANDS = -6610.41548629
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14.06275522 eV
energy without entropy = 14.05866619 energy(sigma->0) = 14.06139221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3285
total energy-change (2. order) :-0.3417476E+01 (-0.5871690E+00)
number of electron 559.9999958 magnetization
augmentation part 38.4513163 magnetization
Broyden mixing:
rms(total) = 0.28744E+02 rms(broyden)= 0.28744E+02
rms(prec ) = 0.29185E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4853
1.8867 1.8867 1.1829 0.7208 0.7016 0.7016 0.6088 0.6088 0.4404 0.4404
0.5184 0.5184 0.3519 0.3519 0.2597 0.2434 0.2434 0.2118 0.2118 0.1426
0.1426 0.1378 0.1378 0.1421 0.1421 0.0990 0.0686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90281.93233108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1792.60070058
PAW double counting = 15400240.21126894-15399857.87900321
entropy T*S EENTRO = -0.00567893
eigenvalues EBANDS = -6613.49242195
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10.64527946 eV
energy without entropy = 10.65095839 energy(sigma->0) = 10.64717243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3339
total energy-change (2. order) : 0.1884828E+02 (-0.1579095E+00)
number of electron 559.9999957 magnetization
augmentation part 38.3884539 magnetization
Broyden mixing:
rms(total) = 0.28733E+02 rms(broyden)= 0.28733E+02
rms(prec ) = 0.29164E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4746
1.8875 1.8875 1.1854 0.7206 0.6987 0.6987 0.6057 0.6057 0.4412 0.4412
0.5214 0.5214 0.3529 0.3529 0.2613 0.2440 0.2440 0.2118 0.2118 0.1932
0.1932 0.1378 0.1378 0.1421 0.1421 0.0990 0.0686 0.0801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90231.53235112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1791.29361886
PAW double counting = 15269521.50057487-15269138.66836282
entropy T*S EENTRO = -0.03369741
eigenvalues EBANDS = -6644.20896575
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 29.49356173 eV
energy without entropy = 29.52725914 energy(sigma->0) = 29.50479420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3411
total energy-change (2. order) : 0.4091174E+01 (-0.3778182E+01)
number of electron 559.9999968 magnetization
augmentation part 38.4751033 magnetization
Broyden mixing:
rms(total) = 0.29104E+02 rms(broyden)= 0.29103E+02
rms(prec ) = 0.29473E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4796
2.1192 1.6803 1.2056 0.7197 0.6843 0.6843 0.5664 0.5664 0.4513 0.4513
0.5473 0.5473 0.3543 0.3543 0.3585 0.3585 0.2468 0.2382 0.2382 0.2128
0.2128 0.1912 0.1912 0.1378 0.1378 0.1422 0.1422 0.0990 0.0686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90227.45543787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1791.26610408
PAW double counting = 15171096.27708189-15170713.26979503
entropy T*S EENTRO = -0.09396024
eigenvalues EBANDS = -6644.28200201
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 33.58473592 eV
energy without entropy = 33.67869616 energy(sigma->0) = 33.61605600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 5094
total energy-change (2. order) :-0.3180887E+05 (-0.2942167E+05)
number of electron 560.0000254 magnetization
augmentation part 36.9082551 magnetization
Broyden mixing:
rms(total) = 0.69086E+02 rms(broyden)= 0.69055E+02
rms(prec ) = 0.69302E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4641
2.1202 1.6914 1.2065 0.7197 0.6843 0.6843 0.5685 0.5685 0.4493 0.4493
0.5421 0.5421 0.3533 0.3533 0.3553 0.3553 0.2536 0.2369 0.2369 0.2132
0.2132 0.1873 0.1873 0.1378 0.1378 0.1421 0.1421 0.0990 0.0235 0.0686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90270.77974409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1792.05519845
PAW double counting = 15074016.12053895-15073633.50493173
entropy T*S EENTRO = -0.01676224
eigenvalues EBANDS = -38410.29742982
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31775.28038538 eV
energy without entropy = -31775.26362314 energy(sigma->0) = -31775.27479796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3411
total energy-change (2. order) : 0.3185030E+05 (-0.1213034E+04)
number of electron 559.9999950 magnetization
augmentation part 38.7771709 magnetization
Broyden mixing:
rms(total) = 0.65272E+02 rms(broyden)= 0.65253E+02
rms(prec ) = 0.65427E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4600
2.1838 1.6476 1.2381 0.7187 0.6870 0.6870 0.5122 0.5122 0.5039 0.5039
0.5283 0.5283 0.4069 0.4069 0.3312 0.3312 0.3152 0.2542 0.2542 0.2101
0.2101 0.2087 0.2087 0.1378 0.1378 0.1420 0.1420 0.0305 0.0990 0.0686
0.1142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90281.79754747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1797.81986576
PAW double counting = 15060425.81525288-15060042.71543784
entropy T*S EENTRO = 0.00980789
eigenvalues EBANDS = -6555.25286555
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 75.02182077 eV
energy without entropy = 75.01201288 energy(sigma->0) = 75.01855147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3465
total energy-change (2. order) :-0.4067956E+02 (-0.2521336E+02)
number of electron 559.9999956 magnetization
augmentation part 38.4290169 magnetization
Broyden mixing:
rms(total) = 0.24847E+02 rms(broyden)= 0.24845E+02
rms(prec ) = 0.25326E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4771
2.3866 1.5269 1.2891 0.7177 0.7870 0.7870 0.6547 0.6547 0.5775 0.5775
0.5035 0.5035 0.4274 0.4274 0.3425 0.3425 0.2663 0.2663 0.2595 0.2595
0.2516 0.2114 0.2114 0.1422 0.1422 0.1379 0.1379 0.1386 0.1386 0.0990
0.0299 0.0686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90356.29029007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1795.76136798
PAW double counting = 14703036.42891465-14702653.50476578
entropy T*S EENTRO = 0.02984335
eigenvalues EBANDS = -6519.22555802
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 34.34225722 eV
energy without entropy = 34.31241387 energy(sigma->0) = 34.33230944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3483
total energy-change (2. order) :-0.2514452E+01 (-0.5747553E+01)
number of electron 559.9999948 magnetization
augmentation part 38.7914675 magnetization
Broyden mixing:
rms(total) = 0.10241E+02 rms(broyden)= 0.10239E+02
rms(prec ) = 0.11255E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4962
2.6955 1.3289 1.3775 1.0163 1.0163 0.7173 0.6238 0.6238 0.5882 0.5882
0.5579 0.5579 0.4297 0.4297 0.3844 0.3844 0.2798 0.2798 0.2652 0.2652
0.2465 0.2465 0.2113 0.2113 0.1422 0.1422 0.1378 0.1378 0.1459 0.1459
0.0990 0.0299 0.0686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90468.43274678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.22240520
PAW double counting = 14122420.37485517-14122037.42665784
entropy T*S EENTRO = -0.08121644
eigenvalues EBANDS = -6412.97157913
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 31.82780529 eV
energy without entropy = 31.90902173 energy(sigma->0) = 31.85487744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 5382
total energy-change (2. order) :-0.5809225E+06 (-0.5348810E+06)
number of electron 559.2665467 magnetization
augmentation part 27.0550638 magnetization
Broyden mixing:
rms(total) = 0.51531E+02 rms(broyden)= 0.51494E+02
rms(prec ) = 0.52556E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4835
2.7848 1.3304 1.3369 1.0239 1.0239 0.7173 0.6203 0.6203 0.5994 0.5994
0.4298 0.4298 0.5445 0.5445 0.3866 0.3866 0.2797 0.2797 0.2647 0.2647
0.2472 0.2472 0.2113 0.2113 0.1422 0.1422 0.1378 0.1378 0.1459 0.1459
0.0990 0.0065 0.0686 0.0299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90450.82549803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.89427688
PAW double counting = 13992715.93219903-13992333.50523284
entropy T*S EENTRO = -0.01504826
eigenvalues EBANDS = -587352.25993536
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -580890.63649347 eV
energy without entropy = -580890.62144522 energy(sigma->0) = -580890.63147739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2979
total energy-change (2. order) : 0.5813142E+06 (-0.3301864E+04)
number of electron 561.3723440 magnetization
augmentation part 32.4854682 magnetization
Broyden mixing:
rms(total) = 0.14269E+02 rms(broyden)= 0.14191E+02
rms(prec ) = 0.15860E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4735
2.8651 1.3302 1.3446 1.0262 1.0262 0.7173 0.6302 0.6302 0.6103 0.6103
0.5481 0.5481 0.4299 0.4299 0.3620 0.3620 0.2785 0.2785 0.2627 0.2627
0.2449 0.2449 0.2112 0.2112 0.1422 0.1422 0.1378 0.1378 0.1462 0.1462
0.0990 0.0686 0.0195 0.0301 0.0366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90447.23083844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1803.79143447
PAW double counting = 14052732.26832105-14052348.99841337
entropy T*S EENTRO = 0.00214353
eigenvalues EBANDS = -6047.43502253
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 423.54036981 eV
energy without entropy = 423.53822628 energy(sigma->0) = 423.53965530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3699
total energy-change (2. order) :-0.2273498E+03 (-0.5032815E+03)
number of electron 560.4757086 magnetization
augmentation part 35.5819320 magnetization
Broyden mixing:
rms(total) = 0.10681E+02 rms(broyden)= 0.10675E+02
rms(prec ) = 0.11615E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4634
2.8716 1.3321 1.3495 1.0417 1.0417 0.7172 0.6321 0.6321 0.6203 0.6203
0.5396 0.5396 0.4300 0.4300 0.3598 0.3598 0.2788 0.2788 0.2632 0.2632
0.2449 0.2449 0.2112 0.2112 0.1422 0.1422 0.1378 0.1378 0.1471 0.1471
0.0990 0.0500 0.0500 0.0158 0.0299 0.0686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90441.81824010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1802.40215930
PAW double counting = 14052049.30157491-14051666.03391691
entropy T*S EENTRO = 0.01372275
eigenvalues EBANDS = -6278.81746722
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 196.19057785 eV
energy without entropy = 196.17685509 energy(sigma->0) = 196.18600360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3717
total energy-change (2. order) :-0.9060927E+02 (-0.1010405E+03)
number of electron 560.2032792 magnetization
augmentation part 38.0190412 magnetization
Broyden mixing:
rms(total) = 0.11391E+02 rms(broyden)= 0.11388E+02
rms(prec ) = 0.12193E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4712
2.9500 1.3471 1.1587 1.1587 1.3092 0.7171 0.6614 0.6614 0.6776 0.6776
0.4306 0.4306 0.5088 0.5088 0.2878 0.2878 0.3197 0.3197 0.3040 0.3040
0.2620 0.2110 0.2110 0.2302 0.1788 0.1788 0.1378 0.1378 0.1422 0.1422
0.1429 0.1429 0.0990 0.0164 0.0299 0.0686 0.0825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90419.69105513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1797.21174415
PAW double counting = 13996581.98325768-13996197.82586973
entropy T*S EENTRO = -0.01334550
eigenvalues EBANDS = -6387.22616381
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 105.58131276 eV
energy without entropy = 105.59465826 energy(sigma->0) = 105.58576126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 3681
total energy-change (2. order) :-0.1428790E+06 (-0.7617252E+04)
number of electron 557.0745790 magnetization
augmentation part 34.8435968 magnetization
Broyden mixing:
rms(total) = 0.18176E+02 rms(broyden)= 0.18174E+02
rms(prec ) = 0.18851E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4636
3.0141 1.3485 1.2966 1.1639 1.1639 0.7171 0.6807 0.6807 0.6493 0.6493
0.5081 0.5081 0.4308 0.4308 0.2907 0.2907 0.3135 0.3135 0.3125 0.3125
0.2432 0.2432 0.2118 0.2118 0.1994 0.1994 0.1422 0.1422 0.1378 0.1378
0.1498 0.1498 0.0164 0.0990 0.0299 0.0686 0.0795 0.0795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90452.68358461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1796.37712512
PAW double counting = 13784553.83836640-13784169.50788938
entropy T*S EENTRO = 0.00240449
eigenvalues EBANDS = -149232.56234363
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142773.39317651 eV
energy without entropy = -142773.39558100 energy(sigma->0) = -142773.39397801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 3213
total energy-change (2. order) : 0.8645740E+05 (-0.3706422E+05)
number of electron 563.0124796 magnetization
augmentation part 35.3490605 magnetization
Broyden mixing:
rms(total) = 0.20466E+02 rms(broyden)= 0.20466E+02
rms(prec ) = 0.21057E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4522
3.0190 1.3494 1.2960 1.1660 1.1660 0.7171 0.6769 0.6769 0.6460 0.6460
0.5122 0.5122 0.4309 0.4309 0.2909 0.2909 0.3064 0.3064 0.3141 0.3141
0.2433 0.2433 0.2120 0.2120 0.2016 0.2016 0.1422 0.1422 0.1378 0.1378
0.1507 0.1507 0.0990 0.0164 0.0299 0.0415 0.0686 0.0692 0.0692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90467.26058415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1791.09231959
PAW double counting = 13822078.74816403-13821694.05254201
entropy T*S EENTRO = -0.04552136
eigenvalues EBANDS = -62755.61386303
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56315.98928182 eV
energy without entropy = -56315.94376047 energy(sigma->0) = -56315.97410804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 3051
total energy-change (2. order) : 0.2893306E+05 (-0.4447287E+03)
number of electron 557.1378561 magnetization
augmentation part 34.0203309 magnetization
Broyden mixing:
rms(total) = 0.97666E+01 rms(broyden)= 0.97654E+01
rms(prec ) = 0.10888E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4448
2.7005 1.3545 1.3567 1.2087 1.2087 0.7171 0.6699 0.6699 0.6541 0.6541
0.5342 0.5342 0.4307 0.4307 0.3384 0.3384 0.2908 0.2908 0.3129 0.3129
0.2441 0.2441 0.2344 0.2344 0.2117 0.2117 0.0497 0.1422 0.1422 0.1378
0.1378 0.1472 0.1472 0.0164 0.0299 0.0990 0.1005 0.1005 0.0686 0.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90453.84712513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1802.67324804
PAW double counting = 13833825.58562384-13833440.92676440
entropy T*S EENTRO = 0.00512398
eigenvalues EBANDS = -33847.56709277
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27382.93424134 eV
energy without entropy = -27382.93936532 energy(sigma->0) = -27382.93594934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 3420
total energy-change (2. order) :-0.2176146E+07 (-0.1783994E+05)
number of electron 552.5415091 magnetization
augmentation part 32.8294250 magnetization
Broyden mixing:
rms(total) = 0.12458E+02 rms(broyden)= 0.12457E+02
rms(prec ) = 0.13428E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4347
2.6495 1.3555 1.3949 1.2118 1.2118 0.7171 0.6570 0.6570 0.6631 0.6631
0.5321 0.5321 0.4308 0.4308 0.3295 0.3295 0.2915 0.2915 0.3096 0.3096
0.2440 0.2440 0.2333 0.2333 0.2116 0.2116 0.0626 0.1422 0.1422 0.1378
0.1378 0.1496 0.1496 0.0990 0.1035 0.1035 0.0164 0.0299 0.0589 0.0686
0.0769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90442.91517269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1789.93517852
PAW double counting = 13506720.56912469-13506334.76057747
entropy T*S EENTRO = -0.01927293
eigenvalues EBANDS = -2209992.40080404
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2203528.44877882 eV
energy without entropy = -2203528.42950588 energy(sigma->0) = -2203528.44235450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 3321
total energy-change (2. order) : 0.2157280E+07 (-0.7990999E+04)
number of electron 549.1910244 magnetization
augmentation part 31.2912504 magnetization
Broyden mixing:
rms(total) = 0.18585E+02 rms(broyden)= 0.18582E+02
rms(prec ) = 0.19537E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4244
2.6449 1.3555 1.3982 1.2118 1.2118 0.7171 0.6572 0.6572 0.6626 0.6626
0.5331 0.5331 0.4308 0.4308 0.3295 0.3295 0.2915 0.2915 0.3090 0.3090
0.2441 0.2441 0.2334 0.2334 0.2116 0.2116 0.0638 0.1422 0.1422 0.1378
0.1378 0.1494 0.1494 0.0990 0.1019 0.1019 0.0105 0.0164 0.0299 0.0521
0.0686 0.0774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90446.67679046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1781.31013742
PAW double counting = 13419479.35336681-13419093.40331138
entropy T*S EENTRO = 0.00557020
eigenvalues EBANDS = -52700.66866791
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46248.93695022 eV
energy without entropy = -46248.94252042 energy(sigma->0) = -46248.93880695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2979
total energy-change (2. order) :-0.3700280E+05 (-0.6183035E+03)
number of electron 544.1911162 magnetization
augmentation part 29.0836868 magnetization
Broyden mixing:
rms(total) = 0.24674E+02 rms(broyden)= 0.24672E+02
rms(prec ) = 0.25768E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4154
2.6346 1.3558 1.3953 1.2080 1.2080 0.7171 0.6677 0.6677 0.6457 0.6457
0.5323 0.5323 0.4308 0.4308 0.3322 0.3322 0.2921 0.2921 0.3114 0.3114
0.2433 0.2433 0.2385 0.2385 0.2115 0.2115 0.0658 0.1422 0.1422 0.1484
0.1484 0.1378 0.1378 0.0135 0.0990 0.0980 0.0980 0.0164 0.0299 0.0537
0.0537 0.0686 0.0771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90447.16443353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1775.02989533
PAW double counting = 13405687.42430920-13405301.40929288
entropy T*S EENTRO = -0.01488183
eigenvalues EBANDS = -89696.74422139
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83251.73588000 eV
energy without entropy = -83251.72099817 energy(sigma->0) = -83251.73091939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 3105
total energy-change (2. order) :-0.3588078E+07 (-0.7653612E+03)
number of electron 524.0677467 magnetization
augmentation part 28.5078173 magnetization
Broyden mixing:
rms(total) = 0.27605E+02 rms(broyden)= 0.27601E+02
rms(prec ) = 0.28759E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4057
2.6303 1.3556 1.3948 1.2069 1.2069 0.7171 0.6667 0.6667 0.6461 0.6461
0.5337 0.5337 0.4308 0.4308 0.3312 0.3312 0.2922 0.2922 0.3114 0.3114
0.2381 0.2381 0.2432 0.2432 0.2115 0.2115 0.0659 0.1485 0.1485 0.1422
0.1422 0.1378 0.1378 0.0990 0.0983 0.0983 0.0129 0.0008 0.0164 0.0299
0.0533 0.0533 0.0686 0.0775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90447.14268038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1766.13439782
PAW double counting = 13405078.51574690-13404692.52018452
entropy T*S EENTRO = 0.02256577
eigenvalues EBANDS = -3677766.04005574
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3671329.88746503 eV
energy without entropy = -3671329.91003081 energy(sigma->0) = -3671329.89498696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2970
total energy-change (2. order) :-0.4806943E+07 (-0.1357064E+04)
number of electron 513.1360202 magnetization
augmentation part 27.3324652 magnetization
Broyden mixing:
rms(total) = 0.29630E+02 rms(broyden)= 0.29627E+02
rms(prec ) = 0.30902E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3151
1.9406 1.0654 1.0654 0.7870 0.7870 0.5145 0.5145 0.4516 0.4516 0.4764
0.4764 0.2432 0.2432 0.2929 0.2929 0.3002 0.2350 0.2350 0.2703 0.0704
0.1971 0.1971 0.1928 0.1928 0.1570 0.1294 0.1294 0.0139 0.0139 0.0505
0.0505 0.0961 0.0961 0.0048 0.0145 0.0438 0.0438 0.0696 0.0780 0.1175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90451.23344271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1732.06949420
PAW double counting = 13411881.21866713-13411495.18105473
entropy T*S EENTRO = 0.10501155
eigenvalues EBANDS = -8484671.44825395
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8478273.32683341 eV
energy without entropy = -8478273.43184496 energy(sigma->0) = -8478273.36183726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 2979
total energy-change (2. order) : 0.3022528E+07 (-0.1371407E+04)
number of electron 516.0360687 magnetization
augmentation part 26.1145913 magnetization
Broyden mixing:
rms(total) = 0.31720E+02 rms(broyden)= 0.31714E+02
rms(prec ) = 0.32686E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3080
1.9444 1.0631 1.0631 0.7874 0.7874 0.5130 0.5130 0.4783 0.4783 0.4546
0.4546 0.2430 0.2430 0.2944 0.2944 0.2998 0.2734 0.2355 0.2355 0.1973
0.1973 0.1911 0.1911 0.0697 0.1578 0.1295 0.1295 0.0971 0.0971 0.1182
0.0470 0.0470 0.0191 0.0191 0.0797 0.0686 0.0444 0.0444 0.0146 0.0062
0.0062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90345.47868586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1712.27554637
PAW double counting = 13812722.12984653-13812336.39140089
entropy T*S EENTRO = -0.05596066
eigenvalues EBANDS = -5462229.40969157
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5455745.78760097 eV
energy without entropy = -5455745.73164031 energy(sigma->0) = -5455745.76894742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 3033
total energy-change (2. order) : 0.5405597E+07 (-0.1226361E+04)
number of electron 528.9983990 magnetization
augmentation part 23.4435759 magnetization
Broyden mixing:
rms(total) = 0.33757E+02 rms(broyden)= 0.33750E+02
rms(prec ) = 0.34953E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3010
1.9347 1.0622 1.0622 0.7853 0.7853 0.5188 0.5188 0.4784 0.4784 0.4497
0.4497 0.2979 0.2979 0.2435 0.2435 0.2846 0.2846 0.2357 0.2357 0.1973
0.1973 0.1916 0.1916 0.0696 0.1568 0.1295 0.1295 0.1182 0.0977 0.0977
0.0445 0.0445 0.0182 0.0182 0.0149 0.0797 0.0681 0.0464 0.0464 0.0101
0.0101 0.0177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90360.82097147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.48197986
PAW double counting = 13817969.35064328-13817583.50804116
entropy T*S EENTRO = -0.02710150
eigenvalues EBANDS = -56622.12938480
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50148.51013069 eV
energy without entropy = -50148.48302918 energy(sigma->0) = -50148.50109685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2970
total energy-change (2. order) :-0.5486413E+07 (-0.1152222E+04)
number of electron 511.5216244 magnetization
augmentation part 26.3779911 magnetization
Broyden mixing:
rms(total) = 0.35641E+02 rms(broyden)= 0.35637E+02
rms(prec ) = 0.36611E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2950
1.9520 1.0619 1.0619 0.7899 0.7899 0.5101 0.5101 0.4807 0.4807 0.4504
0.4504 0.2437 0.2437 0.2910 0.2910 0.2909 0.2832 0.2338 0.2338 0.1980
0.1980 0.1929 0.1929 0.0695 0.1541 0.1295 0.1295 0.1199 0.0951 0.0951
0.0306 0.0306 0.0185 0.0471 0.0471 0.0739 0.0715 0.0175 0.0175 0.0116
0.0116 0.0412 0.0412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90339.64200615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1739.08377724
PAW double counting = 13824974.00359264-13824588.48993897
entropy T*S EENTRO = -0.05482537
eigenvalues EBANDS = -5543077.25343582
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5536561.21009133 eV
energy without entropy = -5536561.15526596 energy(sigma->0) = -5536561.19181620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2925
total energy-change (2. order) :-0.1917784E+07 (-0.1422927E+04)
number of electron 500.8611356 magnetization
augmentation part 26.0794188 magnetization
Broyden mixing:
rms(total) = 0.35103E+02 rms(broyden)= 0.35100E+02
rms(prec ) = 0.36167E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2894
1.9539 1.0582 1.0582 0.7935 0.7935 0.5101 0.5101 0.4790 0.4790 0.4548
0.4548 0.2443 0.2443 0.2874 0.2874 0.2903 0.2903 0.2342 0.2342 0.1978
0.1978 0.1911 0.1911 0.0696 0.1557 0.1294 0.1294 0.1192 0.0960 0.0960
0.0407 0.0407 0.0278 0.0160 0.0728 0.0728 0.0476 0.0476 0.0521 0.0107
0.0107 0.0159 0.0231 0.0231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90318.52438470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.84218681
PAW double counting = 13829959.77003144-13829574.71451424
entropy T*S EENTRO = -0.03417542
eigenvalues EBANDS = -7460852.49336201
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7454345.01147301 eV
energy without entropy = -7454344.97729759 energy(sigma->0) = -7454345.00008121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 3114
total energy-change (2. order) :-0.1042973E+08 (-0.3099029E+05)
number of electron 511.2694825 magnetization
augmentation part 25.9561165 magnetization
Broyden mixing:
rms(total) = 0.35837E+02 rms(broyden)= 0.35834E+02
rms(prec ) = 0.36899E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2454
1.4754 1.0364 0.7813 0.7813 0.6857 0.5104 0.5104 0.2886 0.2886 0.3299
0.3299 0.2018 0.2018 0.2434 0.2135 0.2135 0.2046 0.2046 0.1433 0.1433
0.1377 0.1152 0.1152 0.0709 0.0995 0.0664 0.0480 0.0480 0.0557 0.0463
0.0463 0.0272 0.0272 0.0276 0.0278 0.0278 0.0163 0.0100 0.0076 0.0076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90328.32535938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1693.97250652
PAW double counting = 13823737.38871250-13823352.26346535
entropy T*S EENTRO = -0.07672329
eigenvalues EBANDS = -17890554.37077925
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17884072.53236314 eV
energy without entropy =-17884072.45563985 energy(sigma->0) =-17884072.50678871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 3249
total energy-change (2. order) : 0.9838001E+07 (-0.1241326E+04)
number of electron 523.4118349 magnetization
augmentation part 26.9688808 magnetization
Broyden mixing:
rms(total) = 0.26968E+02 rms(broyden)= 0.26959E+02
rms(prec ) = 0.28087E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2434
1.4617 1.0523 0.7863 0.7863 0.6466 0.5151 0.5151 0.2837 0.2837 0.3333
0.3333 0.2143 0.2143 0.2420 0.2175 0.2175 0.2198 0.2198 0.1497 0.1396
0.1396 0.0696 0.1085 0.1085 0.1133 0.0993 0.0576 0.0576 0.0275 0.0661
0.0543 0.0479 0.0479 0.0264 0.0264 0.0178 0.0266 0.0266 0.0104 0.0083
0.0083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90062.04264159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1704.52376397
PAW double counting = 12436657.19671676-12436272.95811709
entropy T*S EENTRO = 0.00769329
eigenvalues EBANDS = -8052828.90744186
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8046071.03728141 eV
energy without entropy = -8046071.04497470 energy(sigma->0) = -8046071.03984584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 2979
total energy-change (2. order) :-0.5448103E+06 (-0.9384273E+03)
number of electron 523.5092340 magnetization
augmentation part 26.0039727 magnetization
Broyden mixing:
rms(total) = 0.28276E+02 rms(broyden)= 0.28271E+02
rms(prec ) = 0.29493E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2429
1.4627 1.0547 0.7870 0.7870 0.6449 0.5322 0.5322 0.2803 0.2803 0.3379
0.3379 0.2153 0.2153 0.1446 0.2138 0.2138 0.2399 0.2093 0.2093 0.1988
0.1385 0.1385 0.1402 0.1130 0.1130 0.0691 0.0996 0.0494 0.0494 0.0273
0.0277 0.0277 0.0175 0.0661 0.0566 0.0466 0.0466 0.0264 0.0264 0.0081
0.0081 0.0100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90185.14501454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1725.59651014
PAW double counting = 12615724.46361485-12615339.99963360
entropy T*S EENTRO = -0.00226550
eigenvalues EBANDS = -8597537.36458182
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8590881.30862537 eV
energy without entropy = -8590881.30635987 energy(sigma->0) = -8590881.30787020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2988
total energy-change (2. order) : 0.8513465E+07 (-0.9107082E+03)
number of electron 539.7469485 magnetization
augmentation part 25.5529281 magnetization
Broyden mixing:
rms(total) = 0.32995E+02 rms(broyden)= 0.32989E+02
rms(prec ) = 0.34562E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2403
1.4675 1.0525 0.7872 0.7872 0.6380 0.5349 0.5349 0.2817 0.2817 0.3405
0.3405 0.2144 0.2144 0.2479 0.2135 0.2135 0.2189 0.2008 0.2008 0.1128
0.1128 0.1426 0.1426 0.1407 0.1152 0.1152 0.0733 0.1003 0.0565 0.0565
0.0662 0.0544 0.0475 0.0475 0.0273 0.0273 0.0273 0.0190 0.0236 0.0236
0.0107 0.0087 0.0087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90176.17512000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1725.73865062
PAW double counting = 12623197.87001394-12622813.80584243
entropy T*S EENTRO = 0.06293734
eigenvalues EBANDS = -84081.10273232
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -77416.26934774 eV
energy without entropy = -77416.33228508 energy(sigma->0) = -77416.29032686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 3123
total energy-change (2. order) :-0.3550696E+07 (-0.8342755E+06)
number of electron 522.8621967 magnetization
augmentation part 28.9309499 magnetization
Broyden mixing:
rms(total) = 0.30258E+02 rms(broyden)= 0.30251E+02
rms(prec ) = 0.31520E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2356
1.4675 1.0494 0.7853 0.7853 0.6431 0.5349 0.5349 0.2826 0.2826 0.3404
0.3404 0.2178 0.2178 0.2608 0.2109 0.2109 0.2209 0.1998 0.1998 0.0875
0.0912 0.0912 0.1407 0.1407 0.1410 0.1172 0.1172 0.0632 0.0632 0.0971
0.0301 0.0227 0.0336 0.0336 0.0668 0.0571 0.0502 0.0427 0.0427 0.0111
0.0111 0.0096 0.0096 0.0108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90142.12328449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1753.62329002
PAW double counting = 12661586.69399885-12661201.80000776
entropy T*S EENTRO = 0.00320037
eigenvalues EBANDS = -3634839.70438712
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3628112.16444504 eV
energy without entropy = -3628112.16764541 energy(sigma->0) = -3628112.16551183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 2961
total energy-change (2. order) :-0.3738788E+07 (-0.1440799E+04)
number of electron 519.7771075 magnetization
augmentation part 29.3199387 magnetization
Broyden mixing:
rms(total) = 0.28886E+02 rms(broyden)= 0.28883E+02
rms(prec ) = 0.30054E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2115
1.2046 0.9657 0.8546 0.8546 0.3572 0.3572 0.3117 0.3117 0.3287 0.3287
0.2591 0.2591 0.2180 0.1726 0.1726 0.1118 0.1118 0.1617 0.0796 0.1337
0.0960 0.0960 0.0868 0.0868 0.0960 0.0695 0.0695 0.0540 0.0496 0.0250
0.0309 0.0309 0.0223 0.0223 0.0092 0.0092 0.0106 0.0106 0.0016 0.0292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90137.93871074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1723.78487251
PAW double counting = 12671380.75417422-12670996.21492470
entropy T*S EENTRO = 0.02309254
eigenvalues EBANDS = -7373601.36493881
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7366899.81368988 eV
energy without entropy = -7366899.83678242 energy(sigma->0) = -7366899.82138740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 3222
total energy-change (2. order) :-0.3497370E+06 (-0.8941911E+03)
number of electron 523.5119696 magnetization
augmentation part 28.1889012 magnetization
Broyden mixing:
rms(total) = 0.27168E+02 rms(broyden)= 0.27164E+02
rms(prec ) = 0.28367E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2137
1.0638 1.0638 0.8618 0.8618 0.3585 0.3585 0.3212 0.3212 0.3541 0.2543
0.2543 0.2933 0.2450 0.1853 0.1853 0.2072 0.1822 0.1213 0.1213 0.1421
0.1057 0.1057 0.0816 0.0932 0.0932 0.0789 0.0692 0.0692 0.0567 0.0524
0.0250 0.0305 0.0305 0.0223 0.0223 0.0262 0.0095 0.0095 0.0106 0.0106
0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -89981.92041541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.56977594
PAW double counting = 12530273.88153255-12529886.88878964
entropy T*S EENTRO = 0.02387474
eigenvalues EBANDS = -7723482.65589571
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7716636.84717243 eV
energy without entropy = -7716636.87104716 energy(sigma->0) = -7716636.85513067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 3186
total energy-change (2. order) : 0.2213525E+06 (-0.1276415E+04)
number of electron 516.0427339 magnetization
augmentation part 29.5727662 magnetization
Broyden mixing:
rms(total) = 0.27763E+02 rms(broyden)= 0.27756E+02
rms(prec ) = 0.29020E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2138
1.0454 1.0454 0.8701 0.8701 0.3418 0.3418 0.3415 0.3415 0.3432 0.2514
0.2514 0.3022 0.2517 0.2517 0.2395 0.1805 0.1805 0.1126 0.1126 0.1665
0.0819 0.1044 0.1044 0.1323 0.0898 0.0898 0.0787 0.0721 0.0721 0.0252
0.0348 0.0348 0.0101 0.0101 0.0158 0.0158 0.0001 0.0101 0.0101 0.0389
0.0544 0.0525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -89974.38338297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1714.04920674
PAW double counting = 12658270.28520211-12657881.25311422
entropy T*S EENTRO = -0.03105208
eigenvalues EBANDS = -7502144.15310091
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7495284.34349623 eV
energy without entropy = -7495284.31244415 energy(sigma->0) = -7495284.33314554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 3105
total energy-change (2. order) :-0.4917215E+07 (-0.1335339E+04)
number of electron 509.5400634 magnetization
augmentation part 29.0064447 magnetization
Broyden mixing:
rms(total) = 0.26770E+02 rms(broyden)= 0.26763E+02
rms(prec ) = 0.27914E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2123
1.0904 1.0062 0.8654 0.8654 0.3427 0.3427 0.3439 0.3439 0.3375 0.3289
0.2492 0.2492 0.2617 0.2617 0.2360 0.1260 0.1260 0.1777 0.1777 0.1668
0.0808 0.1013 0.1013 0.0984 0.0984 0.1162 0.1162 0.0772 0.0625 0.0625
0.0607 0.0516 0.0382 0.0253 0.0268 0.0268 0.0215 0.0215 0.0105 0.0105
0.0106 0.0106 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -89958.98202369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1700.13982632
PAW double counting = 12718775.92155341-12718386.31639235
entropy T*S EENTRO = -0.05150922
eigenvalues EBANDS = -12419360.73573785
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12412498.88153829 eV
energy without entropy =-12412498.83002906 energy(sigma->0) =-12412498.86436854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 3267
total energy-change (2. order) :-0.1270837E+08 (-0.1341350E+04)
number of electron 506.7182669 magnetization
augmentation part 29.1179819 magnetization
Broyden mixing:
rms(total) = 0.26535E+02 rms(broyden)= 0.26530E+02
rms(prec ) = 0.27595E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2098
1.1085 0.9931 0.8642 0.8642 0.3659 0.3659 0.3521 0.3521 0.3350 0.3350
0.2453 0.2453 0.2510 0.2510 0.2356 0.1767 0.1767 0.0933 0.1667 0.1061
0.1061 0.0710 0.0710 0.1003 0.1003 0.0989 0.0989 0.1117 0.1117 0.0771
0.0695 0.0435 0.0435 0.0545 0.0473 0.0473 0.0269 0.0174 0.0120 0.0120
0.0053 0.0053 0.0073 0.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -89924.61314996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1688.23041917
PAW double counting = 12684397.73712935-12684007.30048346
entropy T*S EENTRO = -0.03733344
eigenvalues EBANDS = -25127755.06500393
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25120869.90567715 eV
energy without entropy =-25120869.86834372 energy(sigma->0) =-25120869.89323268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 3015
total energy-change (2. order) :-0.1683422E+08 (-0.1176850E+04)
number of electron 512.3888429 magnetization
augmentation part 29.0106562 magnetization
Broyden mixing:
rms(total) = 0.25589E+02 rms(broyden)= 0.25583E+02
rms(prec ) = 0.26517E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2064
1.8123 0.9405 0.6424 0.6424 0.5011 0.3376 0.3376 0.2803 0.2803 0.2151
0.2151 0.1188 0.1188 0.0916 0.1764 0.1684 0.1215 0.1215 0.1282 0.1282
0.1230 0.1230 0.0955 0.0717 0.0635 0.0635 0.0372 0.0378 0.0361 0.0361
0.0403 0.0403 0.0218 0.0218 0.0195 0.0128 0.0113 0.0113 0.0036 0.0080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -89916.74109803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1683.67878520
PAW double counting = 12692056.62133456-12691666.02605311
entropy T*S EENTRO = -0.09476394
eigenvalues EBANDS = -41961976.98892272
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41955088.40797292 eV
energy without entropy =-41955088.31320898 energy(sigma->0) =-41955088.37638494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 3339
total energy-change (2. order) : 0.2856599E+08 (-0.5667041E+05)
number of electron 527.0231344 magnetization
augmentation part 29.1114730 magnetization
Broyden mixing:
rms(total) = 0.24598E+02 rms(broyden)= 0.24590E+02
rms(prec ) = 0.25707E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2089
1.8133 0.9381 0.6528 0.6528 0.5118 0.3445 0.3445 0.2100 0.2100 0.2794
0.2570 0.2570 0.1195 0.1195 0.1839 0.1839 0.0907 0.1347 0.1347 0.1370
0.1370 0.1053 0.1053 0.0997 0.0356 0.0356 0.0726 0.0637 0.0637 0.0268
0.0365 0.0365 0.0406 0.0406 0.0220 0.0220 0.0121 0.0111 0.0111 0.0044
0.0065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -89852.57776687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1689.04348294
PAW double counting = 12390368.50889858-12389982.08890826
entropy T*S EENTRO = 0.02500220
eigenvalues EBANDS = -13396057.27123077
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13389103.21777706 eV
energy without entropy =-13389103.24277927 energy(sigma->0) =-13389103.22611113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) : 0.2626426E+07 (-0.1544713E+04)
number of electron 522.7715770 magnetization
augmentation part 29.1423402 magnetization
Broyden mixing:
rms(total) = 0.25935E+02 rms(broyden)= 0.25931E+02
rms(prec ) = 0.27077E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2129
1.8114 0.9374 0.6776 0.6776 0.5028 0.3437 0.3437 0.2945 0.2945 0.2800
0.2800 0.2109 0.2109 0.1182 0.1182 0.1770 0.1770 0.0878 0.1402 0.1402
0.1260 0.1260 0.1140 0.1140 0.0949 0.0365 0.0365 0.0724 0.0639 0.0639
0.0273 0.0366 0.0366 0.0408 0.0408 0.0221 0.0221 0.0119 0.0110 0.0110
0.0047 0.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -89910.34840567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.63119130
PAW double counting = 12457572.06103900-12457184.32674759
entropy T*S EENTRO = -0.08247952
eigenvalues EBANDS = -10769603.25616533
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10762677.17882269 eV
energy without entropy =-10762677.09634317 energy(sigma->0) =-10762677.15132952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 3258
total energy-change (2. order) :-0.2224779E+08 (-0.1230156E+04)
number of electron 516.9003242 magnetization
augmentation part 29.6274975 magnetization
Broyden mixing:
rms(total) = 0.25418E+02 rms(broyden)= 0.25414E+02
rms(prec ) = 0.26489E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2183
1.8090 0.9539 0.6986 0.6986 0.5332 0.3847 0.3847 0.3150 0.3150 0.2241
0.2241 0.2826 0.2826 0.2049 0.1166 0.1166 0.1780 0.1780 0.1295 0.1295
0.0846 0.1254 0.1254 0.1221 0.1221 0.0954 0.0385 0.0385 0.0726 0.0635
0.0635 0.0271 0.0409 0.0409 0.0353 0.0353 0.0252 0.0252 0.0117 0.0113
0.0113 0.0056 0.0056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -89990.63795320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1714.21255704
PAW double counting = 12421504.14684459-12421116.74363529
entropy T*S EENTRO = 0.01187609
eigenvalues EBANDS = -33017306.12831235
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33010463.99587800 eV
energy without entropy =-33010464.00775409 energy(sigma->0) =-33010463.99983669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 3294
total energy-change (2. order) : 0.6288685E+07 (-0.1125639E+07)
number of electron 521.6674367 magnetization
augmentation part 30.0394606 magnetization
Broyden mixing:
rms(total) = 0.27618E+02 rms(broyden)= 0.27614E+02
rms(prec ) = 0.28805E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2163
1.8108 0.9580 0.7141 0.7141 0.5253 0.3962 0.3962 0.3098 0.3098 0.2929
0.2771 0.2349 0.2349 0.1950 0.1791 0.1791 0.1594 0.1594 0.1013 0.1013
0.1120 0.1120 0.0687 0.0928 0.0928 0.0853 0.0853 0.0822 0.0717 0.0717
0.0513 0.0513 0.0373 0.0373 0.0275 0.0415 0.0415 0.0113 0.0296 0.0296
0.0118 0.0118 0.0057 0.0057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90001.10905970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1707.07860142
PAW double counting = 12365083.95435489-12364696.25108429
entropy T*S EENTRO = -0.01188421
eigenvalues EBANDS = -26728603.99952292
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26721779.19584969 eV
energy without entropy =-26721779.18396549 energy(sigma->0) =-26721779.19188829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 3150
total energy-change (2. order) : 0.1898832E+08 (-0.1770121E+04)
number of electron 518.2992566 magnetization
augmentation part 30.3039745 magnetization
Broyden mixing:
rms(total) = 0.26409E+02 rms(broyden)= 0.26406E+02
rms(prec ) = 0.27360E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1848
1.1619 1.1619 0.5155 0.4928 0.4928 0.2839 0.2839 0.2074 0.2074 0.2181
0.2181 0.1934 0.1367 0.1367 0.1663 0.1663 0.1451 0.1451 0.1218 0.0639
0.0967 0.0967 0.0496 0.0496 0.0763 0.0763 0.0328 0.0679 0.0342 0.0342
0.0491 0.0491 0.0448 0.0375 0.0375 0.0084 0.0111 0.0111 0.0043 0.0043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90015.45756993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.72755412
PAW double counting = 12349685.82567856-12349298.81987608
entropy T*S EENTRO = 0.06909041
eigenvalues EBANDS = -7740280.33610680
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7733460.84848460 eV
energy without entropy = -7733460.91757501 energy(sigma->0) = -7733460.87151474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 3321
total energy-change (2. order) :-0.1084490E+08 (-0.1554774E+04)
number of electron 513.3816631 magnetization
augmentation part 30.8634300 magnetization
Broyden mixing:
rms(total) = 0.33779E+02 rms(broyden)= 0.33775E+02
rms(prec ) = 0.34760E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1862
1.1578 1.1578 0.5177 0.4671 0.4671 0.3133 0.3133 0.2704 0.2704 0.2320
0.2320 0.1359 0.1359 0.1983 0.1421 0.1421 0.1576 0.1576 0.0620 0.1168
0.1168 0.0983 0.0983 0.0504 0.0504 0.0767 0.0767 0.0323 0.0680 0.0368
0.0368 0.0448 0.0448 0.0441 0.0361 0.0361 0.0083 0.0113 0.0113 0.0043
0.0043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90083.93155851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.86147161
PAW double counting = 13195789.24462656-13195403.44189408
entropy T*S EENTRO = -0.03774286
eigenvalues EBANDS = -18585101.57978258
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18578358.74213474 eV
energy without entropy =-18578358.70439188 energy(sigma->0) =-18578358.72955379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 3051
total energy-change (2. order) :-0.2447566E+08 (-0.1251418E+04)
number of electron 508.3666456 magnetization
augmentation part 31.7088850 magnetization
Broyden mixing:
rms(total) = 0.33530E+02 rms(broyden)= 0.33524E+02
rms(prec ) = 0.34333E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1906
1.1567 1.1567 0.5211 0.4880 0.4880 0.3719 0.3719 0.2853 0.2853 0.2191
0.2191 0.1675 0.1675 0.1978 0.1289 0.1289 0.1621 0.1621 0.1305 0.1305
0.0632 0.1238 0.0810 0.0810 0.0923 0.0923 0.0453 0.0453 0.0321 0.0691
0.0427 0.0427 0.0524 0.0524 0.0431 0.0332 0.0332 0.0083 0.0044 0.0044
0.0112 0.0112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90052.02346975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1701.14308805
PAW double counting = 13256783.36559539-13256397.63449864
entropy T*S EENTRO = 0.01992619
eigenvalues EBANDS = -43060784.02425084
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43054018.01086448 eV
energy without entropy =-43054018.03079067 energy(sigma->0) =-43054018.01750655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 3294
total energy-change (2. order) : 0.2105775E+08 (-0.4050791E+06)
number of electron 519.4599533 magnetization
augmentation part 29.5665313 magnetization
Broyden mixing:
rms(total) = 0.36013E+02 rms(broyden)= 0.36007E+02
rms(prec ) = 0.37031E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1915
1.1580 1.1580 0.5174 0.5115 0.5115 0.3824 0.3824 0.3063 0.3063 0.1824
0.1824 0.2158 0.2158 0.1272 0.1272 0.1773 0.1649 0.1649 0.1388 0.1388
0.0724 0.0724 0.1290 0.1023 0.1023 0.0898 0.0898 0.0386 0.0386 0.0643
0.0643 0.0652 0.0276 0.0408 0.0408 0.0416 0.0082 0.0254 0.0179 0.0109
0.0109 0.0049 0.0049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90004.09723991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1692.52314392
PAW double counting = 13239854.66917475-13239469.10171126
entropy T*S EENTRO = -0.12621312
eigenvalues EBANDS = -22003071.14190908
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21996266.13200960 eV
energy without entropy =-21996266.00579648 energy(sigma->0) =-21996266.08993856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 2925
total energy-change (2. order) :-0.1981296E+08 (-0.1423137E+04)
number of electron 522.2555651 magnetization
augmentation part 29.4604195 magnetization
Broyden mixing:
rms(total) = 0.33479E+02 rms(broyden)= 0.33474E+02
rms(prec ) = 0.34428E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1890
1.1351 1.1351 0.5192 0.5164 0.5164 0.3917 0.3917 0.3208 0.3208 0.1875
0.1875 0.2284 0.2284 0.1270 0.1270 0.1706 0.1706 0.1717 0.1398 0.1398
0.1324 0.0714 0.0714 0.1066 0.1066 0.0921 0.0921 0.0403 0.0403 0.0650
0.0650 0.0650 0.0270 0.0421 0.0421 0.0429 0.0361 0.0088 0.0109 0.0109
0.0091 0.0059 0.0059 0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -89995.03055596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1710.75033177
PAW double counting = 13224184.67547905-13223799.06965016
entropy T*S EENTRO = 0.03311779
eigenvalues EBANDS = -41816062.27406708
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41809229.77259948 eV
energy without entropy =-41809229.80571727 energy(sigma->0) =-41809229.78363875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 3114
total energy-change (2. order) : 0.2912965E+08 (-0.1541455E+06)
number of electron 511.3237779 magnetization
augmentation part 30.9017838 magnetization
Broyden mixing:
rms(total) = 0.34527E+02 rms(broyden)= 0.34524E+02
rms(prec ) = 0.35443E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1612
1.0967 0.6172 0.3922 0.3922 0.4064 0.4064 0.2941 0.2850 0.2850 0.1456
0.1456 0.1620 0.1620 0.1508 0.1508 0.1402 0.1402 0.1210 0.1210 0.1263
0.0532 0.0532 0.0734 0.0734 0.0391 0.0391 0.0280 0.0662 0.0540 0.0540
0.0275 0.0275 0.0394 0.0334 0.0084 0.0140 0.0082 0.0082 0.0044 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -89997.44428581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1714.63760033
PAW double counting = 13254050.64311649-13253665.27204884
entropy T*S EENTRO = -0.04986080
eigenvalues EBANDS = -12686411.71151939
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12679578.05425291 eV
energy without entropy =-12679578.00439210 energy(sigma->0) =-12679578.03763264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 3285
total energy-change (2. order) :-0.3284683E+08 (-0.3539885E+06)
number of electron 515.2273482 magnetization
augmentation part 31.3574983 magnetization
Broyden mixing:
rms(total) = 0.32437E+02 rms(broyden)= 0.32435E+02
rms(prec ) = 0.33620E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1686
1.1193 0.8028 0.4402 0.4402 0.3918 0.3918 0.2861 0.2861 0.2300 0.2300
0.1455 0.1455 0.2053 0.1778 0.1778 0.1276 0.1276 0.1490 0.1268 0.1268
0.1269 0.0545 0.0545 0.0410 0.0410 0.0298 0.0683 0.0436 0.0436 0.0298
0.0298 0.0451 0.0451 0.0499 0.0361 0.0084 0.0141 0.0083 0.0083 0.0044
0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -89984.67048218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1694.56042574
PAW double counting = 12999868.06349615-12999482.00977092
entropy T*S EENTRO = 0.07966285
eigenvalues EBANDS = -45533235.93058851
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45526408.76451176 eV
energy without entropy =-45526408.84417462 energy(sigma->0) =-45526408.79106605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) :-0.2143331E+07 (-0.1610701E+04)
number of electron 516.8688759 magnetization
augmentation part 29.5021683 magnetization
Broyden mixing:
rms(total) = 0.31677E+02 rms(broyden)= 0.31673E+02
rms(prec ) = 0.32711E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1670
1.1159 0.8178 0.4230 0.4230 0.4027 0.4027 0.2996 0.2996 0.2422 0.2422
0.1420 0.1420 0.2093 0.1637 0.1637 0.1300 0.1300 0.1590 0.1207 0.1207
0.1354 0.0547 0.0547 0.0448 0.0448 0.0748 0.0748 0.0307 0.0524 0.0524
0.0380 0.0380 0.0409 0.0244 0.0244 0.0084 0.0297 0.0086 0.0086 0.0043
0.0043 0.0139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90020.65949663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1703.04306813
PAW double counting = 13093333.45029681-13092948.21140090
entropy T*S EENTRO = -0.04633283
eigenvalues EBANDS = -47676538.52721152
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47669739.80833183 eV
energy without entropy =-47669739.76199900 energy(sigma->0) =-47669739.79288755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 3222
total energy-change (2. order) : 0.1870047E+08 (-0.1081814E+06)
number of electron 523.5815685 magnetization
augmentation part 27.7216924 magnetization
Broyden mixing:
rms(total) = 0.31961E+02 rms(broyden)= 0.31958E+02
rms(prec ) = 0.33061E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1666
1.1447 0.8009 0.4039 0.4039 0.4134 0.4134 0.2992 0.2992 0.2642 0.2642
0.1426 0.1426 0.2067 0.1375 0.1375 0.1614 0.1614 0.1535 0.1535 0.1196
0.1196 0.0498 0.0498 0.0544 0.0544 0.0620 0.0620 0.0697 0.0697 0.0673
0.0339 0.0406 0.0406 0.0409 0.0243 0.0243 0.0300 0.0088 0.0136 0.0085
0.0085 0.0044 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90014.60611908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1704.95363215
PAW double counting = 13074322.74505469-13073937.06121045
entropy T*S EENTRO = -0.05639773
eigenvalues EBANDS = -28976072.68503446
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28969265.56732977 eV
energy without entropy =-28969265.51093204 energy(sigma->0) =-28969265.54853053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 3132
total energy-change (2. order) : 0.1358622E+08 (-0.1233483E+04)
number of electron 517.1337651 magnetization
augmentation part 28.6937500 magnetization
Broyden mixing:
rms(total) = 0.32999E+02 rms(broyden)= 0.32997E+02
rms(prec ) = 0.34069E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1673
1.1586 0.8349 0.4042 0.4042 0.3874 0.3874 0.2981 0.2981 0.2516 0.2516
0.1686 0.1686 0.2105 0.1443 0.1443 0.1679 0.1679 0.1590 0.1590 0.1242
0.1242 0.0903 0.0903 0.0519 0.0519 0.0679 0.0679 0.0704 0.0704 0.0379
0.0379 0.0628 0.0293 0.0489 0.0310 0.0310 0.0311 0.0281 0.0083 0.0084
0.0084 0.0044 0.0044 0.0156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90002.44154813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.45103830
PAW double counting = 13091167.46177889-13090780.80443507
entropy T*S EENTRO = -0.09475939
eigenvalues EBANDS = -15389873.88347489
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15383043.16865519 eV
energy without entropy =-15383043.07389580 energy(sigma->0) =-15383043.13706873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 3087
total energy-change (2. order) :-0.1250970E+08 (-0.1505149E+04)
number of electron 513.9364714 magnetization
augmentation part 29.2501362 magnetization
Broyden mixing:
rms(total) = 0.32184E+02 rms(broyden)= 0.32181E+02
rms(prec ) = 0.33159E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1595
0.8969 0.7823 0.4350 0.4350 0.3576 0.2906 0.2906 0.2602 0.2602 0.1663
0.1663 0.1745 0.1745 0.1672 0.1169 0.1169 0.1325 0.1325 0.1015 0.1015
0.1066 0.1066 0.0523 0.0427 0.0427 0.0399 0.0399 0.0527 0.0527 0.0627
0.0627 0.0425 0.0297 0.0297 0.0142 0.0140 0.0140 0.0068 0.0068 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -89994.48651254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1705.08734863
PAW double counting = 13085417.16505109-13085030.23499919
entropy T*S EENTRO = 0.10192505
eigenvalues EBANDS = -27899575.09971910
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27892746.32416096 eV
energy without entropy =-27892746.42608601 energy(sigma->0) =-27892746.35813598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 3411
total energy-change (2. order) :-0.6115778E+07 (-0.1554393E+04)
number of electron 509.2647663 magnetization
augmentation part 29.8387166 magnetization
Broyden mixing:
rms(total) = 0.32803E+02 rms(broyden)= 0.32798E+02
rms(prec ) = 0.34039E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1627
0.8524 0.8279 0.4387 0.4387 0.3603 0.3200 0.2856 0.2856 0.1998 0.1998
0.1981 0.1981 0.1788 0.1788 0.1676 0.1178 0.1178 0.1289 0.1289 0.1030
0.1030 0.1070 0.1070 0.0452 0.0452 0.0343 0.0343 0.0649 0.0649 0.0400
0.0400 0.0570 0.0562 0.0355 0.0287 0.0287 0.0200 0.0200 0.0051 0.0051
0.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -89882.72333266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1695.21288736
PAW double counting = 13225313.00432654-13224924.78203657
entropy T*S EENTRO = 0.04992135
eigenvalues EBANDS = -34015456.07468692
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34008524.17017580 eV
energy without entropy =-34008524.22009715 energy(sigma->0) =-34008524.18681625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 3177
total energy-change (2. order) : 0.2643419E+08 (-0.1049577E+07)
number of electron 519.9795955 magnetization
augmentation part 30.9370778 magnetization
Broyden mixing:
rms(total) = 0.33403E+02 rms(broyden)= 0.33397E+02
rms(prec ) = 0.34554E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1649
0.8406 0.8406 0.3917 0.3917 0.3325 0.3203 0.3203 0.2638 0.2638 0.2799
0.2799 0.2211 0.2211 0.1142 0.1142 0.1609 0.1274 0.1274 0.1388 0.1388
0.1029 0.1029 0.1125 0.1125 0.0539 0.0428 0.0428 0.0318 0.0573 0.0573
0.0579 0.0527 0.0527 0.0204 0.0204 0.0282 0.0282 0.0225 0.0225 0.0060
0.0060 0.0028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -89900.25269577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1686.10429732
PAW double counting = 13234028.94155121-13233639.91553170
entropy T*S EENTRO = 0.02491208
eigenvalues EBANDS = -7581239.40262701
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7574333.35734877 eV
energy without entropy = -7574333.38226086 energy(sigma->0) = -7574333.36565280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 2997
total energy-change (2. order) :-0.8050147E+07 (-0.1467186E+04)
number of electron 515.6967731 magnetization
augmentation part 29.0078559 magnetization
Broyden mixing:
rms(total) = 0.32775E+02 rms(broyden)= 0.32771E+02
rms(prec ) = 0.33665E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1720
0.8552 0.8552 0.4484 0.4484 0.4217 0.4217 0.3503 0.3503 0.2233 0.2233
0.2162 0.2162 0.1982 0.1982 0.1126 0.1126 0.1412 0.1412 0.1574 0.1322
0.1322 0.1018 0.1018 0.1110 0.1110 0.0485 0.0391 0.0341 0.0341 0.0654
0.0654 0.0354 0.0354 0.0563 0.0563 0.0213 0.0213 0.0289 0.0289 0.0314
0.0050 0.0050 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -89864.48680057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1702.81380323
PAW double counting = 13275530.40311340-13275141.61336064
entropy T*S EENTRO = 0.06084163
eigenvalues EBANDS = -15631438.59412923
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15624480.27378707 eV
energy without entropy =-15624480.33462871 energy(sigma->0) =-15624480.29406762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 3177
total energy-change (2. order) :-0.1677257E+08 (-0.6733240E+06)
number of electron 520.1102574 magnetization
augmentation part 30.8689346 magnetization
Broyden mixing:
rms(total) = 0.32702E+02 rms(broyden)= 0.32697E+02
rms(prec ) = 0.33695E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1774
0.8500 0.8500 0.5071 0.5071 0.4670 0.4670 0.3766 0.3766 0.2295 0.2295
0.1861 0.1861 0.2017 0.2017 0.2022 0.1654 0.1548 0.1548 0.1161 0.1161
0.1151 0.1151 0.1042 0.1042 0.1098 0.0944 0.0394 0.0394 0.0396 0.0396
0.0636 0.0636 0.0358 0.0358 0.0568 0.0538 0.0215 0.0215 0.0384 0.0282
0.0282 0.0046 0.0046 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -89823.59622664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1692.19811178
PAW double counting = 13349828.79504704-13349438.27697534
entropy T*S EENTRO = -0.03934966
eigenvalues EBANDS = -32404044.90744035
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -32397054.68408806 eV
energy without entropy =-32397054.64473840 energy(sigma->0) =-32397054.67097151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 3213
total energy-change (2. order) : 0.2216158E+08 (-0.4044516E+06)
number of electron 531.1096762 magnetization
augmentation part 30.5018797 magnetization
Broyden mixing:
rms(total) = 0.34751E+02 rms(broyden)= 0.34747E+02
rms(prec ) = 0.35943E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1962
1.1437 0.9074 0.5981 0.5981 0.4182 0.4182 0.3620 0.3620 0.1327 0.1982
0.1982 0.2149 0.2014 0.2014 0.1502 0.1502 0.1582 0.1582 0.1642 0.1122
0.1122 0.1237 0.1237 0.1344 0.0609 0.0609 0.0305 0.0305 0.0290 0.0647
0.0502 0.0502 0.0181 0.0239 0.0239 0.0264 0.0264 0.0051 0.0040 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -89833.30019788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1697.98346311
PAW double counting = 13411502.12164122-13411111.11817668
entropy T*S EENTRO = -0.05455612
eigenvalues EBANDS = -10242464.71407501
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10235477.93915625 eV
energy without entropy =-10235477.88460013 energy(sigma->0) =-10235477.92097088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) : 0.2844770E+07 (-0.1710599E+04)
number of electron 523.5645609 magnetization
augmentation part 30.8833633 magnetization
Broyden mixing:
rms(total) = 0.35475E+02 rms(broyden)= 0.35471E+02
rms(prec ) = 0.36499E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2020
1.1371 0.9075 0.6530 0.6530 0.4330 0.4012 0.4012 0.2905 0.2905 0.2841
0.1344 0.2157 0.2157 0.1830 0.1830 0.1481 0.1481 0.1177 0.1177 0.1695
0.1526 0.1526 0.1241 0.1241 0.1429 0.0628 0.0628 0.0313 0.0299 0.0299
0.0652 0.0516 0.0516 0.0134 0.0245 0.0245 0.0212 0.0212 0.0020 0.0032
0.0078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -89491.65203514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1713.60410510
PAW double counting = 13684125.90837100-13683735.89046948
entropy T*S EENTRO = 0.02260451
eigenvalues EBANDS = -7398050.75931276
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7390707.62399166 eV
energy without entropy = -7390707.64659617 energy(sigma->0) = -7390707.63152650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) :-0.1725112E+08 (-0.1537000E+06)
number of electron 517.2109172 magnetization
augmentation part 31.1909540 magnetization
Broyden mixing:
rms(total) = 0.36645E+02 rms(broyden)= 0.36640E+02
rms(prec ) = 0.37328E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2075
1.1404 0.9004 0.7014 0.7014 0.4378 0.3849 0.3849 0.4048 0.3155 0.3155
0.1235 0.2515 0.1885 0.1885 0.1906 0.1906 0.1463 0.1463 0.1187 0.1187
0.1584 0.1584 0.1207 0.1207 0.1551 0.1435 0.0302 0.0303 0.0303 0.0613
0.0613 0.0657 0.0535 0.0535 0.0129 0.0248 0.0248 0.0226 0.0226 0.0019
0.0031 0.0076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -89545.64985670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1701.62365055
PAW double counting = 13960061.39574202-13959670.48034242
entropy T*S EENTRO = -0.00579664
eigenvalues EBANDS = -24649106.78435349
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24641828.75821158 eV
energy without entropy =-24641828.75241494 energy(sigma->0) =-24641828.75627936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 3204
total energy-change (2. order) :-0.6351623E+08 (-0.2384275E+04)
number of electron 525.4886291 magnetization
augmentation part 30.1750164 magnetization
Broyden mixing:
rms(total) = 0.37754E+02 rms(broyden)= 0.37746E+02
rms(prec ) = 0.38579E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2091
1.1394 1.0076 0.6713 0.6713 0.4157 0.4157 0.4570 0.3646 0.3646 0.3704
0.2088 0.2088 0.0959 0.1960 0.1960 0.1892 0.1892 0.1112 0.1112 0.1351
0.1351 0.1534 0.1534 0.1119 0.1119 0.1568 0.1446 0.0417 0.0667 0.0667
0.0648 0.0507 0.0507 0.0226 0.0226 0.0170 0.0250 0.0223 0.0223 0.0138
0.0138 0.0032 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -89490.31017620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1687.99463086
PAW double counting = 14090120.90139376-14089729.90885392
entropy T*S EENTRO = 0.06614301
eigenvalues EBANDS = -88165381.83673054
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88158061.95084794 eV
energy without entropy =-88158062.01699094 energy(sigma->0) =-88158061.97289561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 3078
total energy-change (2. order) : 0.4560795E+08 (-0.1317910E+04)
number of electron 513.6935163 magnetization
augmentation part 30.4154068 magnetization
Broyden mixing:
rms(total) = 0.40521E+02 rms(broyden)= 0.40517E+02
rms(prec ) = 0.41453E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2105
1.1341 0.9925 0.5995 0.5995 0.5151 0.5043 0.5043 0.4322 0.4322 0.2870
0.2083 0.2083 0.1144 0.1987 0.1987 0.2140 0.1418 0.1418 0.1783 0.1783
0.1075 0.1075 0.1401 0.1401 0.1513 0.1003 0.1003 0.1132 0.0691 0.0691
0.0298 0.0298 0.0290 0.0599 0.0455 0.0455 0.0326 0.0326 0.0262 0.0262
0.0122 0.0017 0.0025 0.0065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -89523.85173118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1703.71927100
PAW double counting = 14193488.28721583-14193096.53847465
entropy T*S EENTRO = 0.04426155
eigenvalues EBANDS = -42557416.24808303
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42550113.44479538 eV
energy without entropy =-42550113.48905693 energy(sigma->0) =-42550113.45954923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 3141
total energy-change (2. order) : 0.8435801E+07 (-0.2028600E+05)
number of electron 515.7478643 magnetization
augmentation part 30.2810324 magnetization
Broyden mixing:
rms(total) = 0.40243E+02 rms(broyden)= 0.40239E+02
rms(prec ) = 0.41034E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2332
1.2813 1.0749 0.6756 0.6756 0.5812 0.4634 0.4634 0.3043 0.3043 0.2884
0.2233 0.2233 0.2084 0.2084 0.2100 0.2100 0.1265 0.1265 0.0917 0.0917
0.1527 0.1527 0.1566 0.1566 0.1005 0.1005 0.1342 0.0280 0.0173 0.0196
0.0196 0.0316 0.0316 0.0972 0.0085 0.0833 0.0679 0.0482 0.0482 0.0403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -89472.73952083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1683.09959913
PAW double counting = 14272783.69853576-14272391.26739009
entropy T*S EENTRO = 0.05198652
eigenvalues EBANDS = -34121646.74360873
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34114312.75765314 eV
energy without entropy =-34114312.80963966 energy(sigma->0) =-34114312.77498198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 3330
total energy-change (2. order) :-0.1942074E+08 (-0.7765004E+05)
number of electron 514.8356462 magnetization
augmentation part 31.6553040 magnetization
Broyden mixing:
rms(total) = 0.22001E+02 rms(broyden)= 0.21988E+02
rms(prec ) = 0.23219E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2448
1.4437 1.0466 0.7015 0.6729 0.6729 0.4510 0.4510 0.4437 0.3738 0.3022
0.3022 0.2275 0.2275 0.2070 0.2070 0.1853 0.1853 0.1267 0.1267 0.0901
0.0901 0.1530 0.1530 0.1570 0.1570 0.1535 0.0940 0.0940 0.0232 0.0191
0.0214 0.0214 0.0304 0.0304 0.0959 0.0827 0.0151 0.0660 0.0460 0.0460
0.0436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -88424.59185061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1653.07364169
PAW double counting = 11877613.05410844-11877208.74993881
entropy T*S EENTRO = 0.02838455
eigenvalues EBANDS = -53543420.90608543
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53535056.94899505 eV
energy without entropy =-53535056.97737961 energy(sigma->0) =-53535056.95845657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 3258
total energy-change (2. order) :-0.1124101E+08 (-0.5662222E+05)
number of electron 527.2938317 magnetization
augmentation part 33.4298032 magnetization
Broyden mixing:
rms(total) = 0.24219E+02 rms(broyden)= 0.24210E+02
rms(prec ) = 0.25538E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2507
1.2540 1.0111 0.6694 0.6694 0.6699 0.6236 0.6236 0.4556 0.4556 0.3070
0.3070 0.3128 0.2196 0.2196 0.2100 0.2100 0.0920 0.0920 0.1278 0.1278
0.1824 0.1824 0.1544 0.1544 0.1621 0.1621 0.1499 0.0937 0.0937 0.0225
0.0225 0.0207 0.0207 0.0288 0.0288 0.0954 0.0825 0.0139 0.0664 0.0461
0.0461 0.0420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -88249.57050082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1630.46479287
PAW double counting = 11677843.65297369-11677438.11761020
entropy T*S EENTRO = 0.04085590
eigenvalues EBANDS = -64784580.46984743
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64776062.85659087 eV
energy without entropy =-64776062.89744677 energy(sigma->0) =-64776062.87020950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) : 0.2423171E+08 (-0.1428159E+04)
number of electron 531.4365482 magnetization
augmentation part 33.4772729 magnetization
Broyden mixing:
rms(total) = 0.19440E+02 rms(broyden)= 0.19429E+02
rms(prec ) = 0.20696E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2593
1.1568 0.8412 0.8412 0.8200 0.8200 0.6585 0.6585 0.4490 0.4490 0.3396
0.3396 0.3083 0.3083 0.2181 0.2181 0.2070 0.2070 0.1284 0.1284 0.1587
0.1587 0.1684 0.1684 0.1650 0.1650 0.1628 0.0922 0.0922 0.0936 0.0936
0.1001 0.0231 0.0182 0.0213 0.0213 0.0313 0.0313 0.0149 0.0764 0.0624
0.0459 0.0459 0.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87872.28549739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1648.92717603
PAW double counting = 12040080.78176801-12039675.95376817
entropy T*S EENTRO = -0.17248759
eigenvalues EBANDS = -40553260.67667686
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40544348.23674086 eV
energy without entropy =-40544348.06425326 energy(sigma->0) =-40544348.17924500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 3222
total energy-change (2. order) : 0.4974855E+06 (-0.1208124E+04)
number of electron 538.0968844 magnetization
augmentation part 32.9589286 magnetization
Broyden mixing:
rms(total) = 0.22205E+02 rms(broyden)= 0.22198E+02
rms(prec ) = 0.23434E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2701
1.2230 1.2230 1.1069 0.7497 0.6510 0.6510 0.4953 0.4351 0.4351 0.4299
0.4299 0.3117 0.3117 0.2165 0.2165 0.2670 0.2042 0.2042 0.1276 0.1276
0.1566 0.1566 0.1766 0.1766 0.1654 0.1654 0.1624 0.0892 0.0892 0.0951
0.0951 0.1036 0.0238 0.0210 0.0205 0.0205 0.0294 0.0294 0.0788 0.0151
0.0618 0.0456 0.0456 0.0443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87995.72995330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1654.44827608
PAW double counting = 12285171.25116680-12284770.13022752
entropy T*S EENTRO = 0.03414940
eigenvalues EBANDS = -40055653.70527250
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40046862.68911595 eV
energy without entropy =-40046862.72326535 energy(sigma->0) =-40046862.70049908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 3267
total energy-change (2. order) :-0.1595937E+08 (-0.9191828E+03)
number of electron 543.7828950 magnetization
augmentation part 34.0066062 magnetization
Broyden mixing:
rms(total) = 0.26045E+02 rms(broyden)= 0.26040E+02
rms(prec ) = 0.27829E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2875
1.2939 1.0906 1.0906 0.7272 0.7272 0.6849 0.4252 0.4252 0.4646 0.3676
0.3676 0.2417 0.2417 0.2881 0.2881 0.2569 0.2569 0.1900 0.1900 0.1043
0.1043 0.1122 0.1122 0.0290 0.1325 0.1325 0.1598 0.1598 0.1419 0.1419
0.0384 0.0384 0.1071 0.1071 0.0640 0.0640 0.0124 0.0124 0.0448 0.0613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87829.75609390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1664.88871425
PAW double counting = 12564841.60772299-12564441.35570742
entropy T*S EENTRO = -0.30141545
eigenvalues EBANDS = -56015197.89707146
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56006231.67110588 eV
energy without entropy =-56006231.36969044 energy(sigma->0) =-56006231.57063407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) :-0.9614486E+07 (-0.1847080E+07)
number of electron 546.2551245 magnetization
augmentation part 34.1727848 magnetization
Broyden mixing:
rms(total) = 0.19801E+02 rms(broyden)= 0.19797E+02
rms(prec ) = 0.20824E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2982
1.3819 1.1100 1.1100 0.7478 0.7478 0.7640 0.4682 0.4607 0.4607 0.4264
0.4264 0.2434 0.2434 0.3039 0.3039 0.2550 0.2550 0.2381 0.1105 0.1105
0.1896 0.1896 0.1121 0.1121 0.0290 0.1362 0.1362 0.1634 0.1634 0.1407
0.1407 0.0382 0.0382 0.1055 0.1055 0.0615 0.0615 0.0102 0.0198 0.0445
0.0606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87695.30705565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1666.37578113
PAW double counting = 12438127.29757930-12437724.37432626
entropy T*S EENTRO = -0.00864441
eigenvalues EBANDS = -65629822.84084713
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65620717.71476791 eV
energy without entropy =-65620717.70612350 energy(sigma->0) =-65620717.71188644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) : 0.4339302E+07 (-0.3213621E+05)
number of electron 553.6553541 magnetization
augmentation part 34.0058499 magnetization
Broyden mixing:
rms(total) = 0.24282E+02 rms(broyden)= 0.24276E+02
rms(prec ) = 0.25752E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2932
1.3263 1.1097 1.1097 0.7789 0.7471 0.7471 0.4901 0.4901 0.4721 0.4299
0.4299 0.3170 0.3170 0.2323 0.2323 0.2574 0.2574 0.2023 0.2023 0.1926
0.1926 0.0899 0.0899 0.1093 0.1093 0.0302 0.1614 0.1614 0.1349 0.1349
0.0394 0.0394 0.0065 0.0098 0.0631 0.0631 0.1019 0.1019 0.1282 0.0458
0.0817 0.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87597.08491412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1670.33723889
PAW double counting = 12594230.59472084-12593831.63467648
entropy T*S EENTRO = -0.02134328
eigenvalues EBANDS = -61290619.13806918
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61281415.80429821 eV
energy without entropy =-61281415.78295493 energy(sigma->0) =-61281415.79718378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 3069
total energy-change (2. order) : 0.4724457E+08 (-0.2037571E+07)
number of electron 559.2167551 magnetization
augmentation part 33.6630181 magnetization
Broyden mixing:
rms(total) = 0.23688E+02 rms(broyden)= 0.23683E+02
rms(prec ) = 0.25210E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2933
1.3216 1.0995 1.0995 0.7941 0.7494 0.7494 0.5053 0.5053 0.4480 0.4480
0.4742 0.3216 0.3216 0.2307 0.2307 0.2624 0.2624 0.2259 0.2259 0.1990
0.1990 0.1017 0.1017 0.1197 0.1197 0.0289 0.1597 0.1597 0.1499 0.1499
0.0388 0.0388 0.1091 0.1091 0.1268 0.0612 0.0612 0.0811 0.0811 0.0106
0.0243 0.0428 0.0607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87593.12890144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1687.56911450
PAW double counting = 12625494.13040885-12625095.15928562
entropy T*S EENTRO = -0.05277913
eigenvalues EBANDS = -14046067.24512838
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14036842.74382611 eV
energy without entropy =-14036842.69104698 energy(sigma->0) =-14036842.72623307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 3537
total energy-change (2. order) : 0.5417947E+07 (-0.9484661E+05)
number of electron 552.1680257 magnetization
augmentation part 34.0343985 magnetization
Broyden mixing:
rms(total) = 0.20144E+02 rms(broyden)= 0.20140E+02
rms(prec ) = 0.21328E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2968
1.3526 1.0968 1.0968 0.7795 0.7795 0.7510 0.4858 0.4858 0.4783 0.4417
0.4417 0.3861 0.3095 0.3095 0.2310 0.2310 0.2699 0.2699 0.2289 0.2289
0.1975 0.1975 0.1481 0.1481 0.0996 0.0996 0.1730 0.1573 0.1573 0.0284
0.1100 0.1100 0.1281 0.1281 0.0371 0.0371 0.0887 0.0887 0.0640 0.0640
0.0102 0.0250 0.0441 0.0633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87601.14511735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1700.56566211
PAW double counting = 12646816.94306188-12646418.78053285
entropy T*S EENTRO = -0.03247725
eigenvalues EBANDS = -8628124.37723622
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8618895.68389457 eV
energy without entropy = -8618895.65141732 energy(sigma->0) = -8618895.67306882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.7200889E+07 (-0.3197372E+06)
number of electron 539.9381171 magnetization
augmentation part 31.8810930 magnetization
Broyden mixing:
rms(total) = 0.17544E+02 rms(broyden)= 0.17538E+02
rms(prec ) = 0.18682E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2991
1.1786 1.1786 1.0827 0.7436 0.7436 0.5782 0.5036 0.5036 0.3600 0.3600
0.3685 0.3685 0.2665 0.2665 0.3345 0.2993 0.2993 0.2011 0.2011 0.2193
0.2193 0.1211 0.1211 0.1640 0.1640 0.0150 0.1369 0.1369 0.1286 0.1286
0.0690 0.0690 0.1151 0.0072 0.0554 0.0554 0.0246 0.0373 0.0753 0.0635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87410.57466180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1681.54007927
PAW double counting = 12748604.69938473-12748206.20988862
entropy T*S EENTRO = -0.04443492
eigenvalues EBANDS = -15829185.31569667
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15819784.76247291 eV
energy without entropy =-15819784.71803799 energy(sigma->0) =-15819784.74766127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 4239
total energy-change (2. order) :-0.1635306E+09 (-0.4619242E+08)
number of electron 550.4242337 magnetization
augmentation part 23.2035279 magnetization
Broyden mixing:
rms(total) = 0.11001E+03 rms(broyden)= 0.10968E+03
rms(prec ) = 0.11063E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2912
1.1783 1.1783 0.9934 0.7426 0.7426 0.5604 0.5096 0.5096 0.3568 0.3568
0.3814 0.3814 0.2800 0.2800 0.3423 0.2980 0.2980 0.1987 0.1987 0.2146
0.2146 0.1191 0.1191 0.1641 0.1641 0.1385 0.1385 0.1246 0.1246 0.0146
0.1156 0.0721 0.0721 0.0046 0.0577 0.0577 0.0271 0.0271 0.0403 0.0700
0.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87373.75878711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1653.93401502
PAW double counting = 12676724.65006111-12676325.41695200
entropy T*S EENTRO = -0.06029676
eigenvalues EBANDS = ******************
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 3492
total energy-change (2. order) : 0.1284126E+09 (-0.6953717E+06)
number of electron 555.6870856 magnetization
augmentation part 28.2514454 magnetization
Broyden mixing:
rms(total) = 0.60284E+02 rms(broyden)= 0.59907E+02
rms(prec ) = 0.60807E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2851
1.1632 1.1632 0.9962 0.7279 0.7279 0.5685 0.5155 0.5155 0.3554 0.3554
0.3746 0.3746 0.2802 0.2802 0.3520 0.3071 0.3071 0.2082 0.2082 0.2018
0.2018 0.1166 0.1166 0.1876 0.1876 0.0144 0.1323 0.1323 0.0682 0.0682
0.1138 0.1138 0.1153 0.0812 0.0812 0.0477 0.0477 0.0113 0.0200 0.0464
0.0464 0.0433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87282.11898295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1710.19300087
PAW double counting = 12654143.58915447-12653744.30224251
entropy T*S EENTRO = -0.01585437
eigenvalues EBANDS = -50947440.67075822
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50937882.18293760 eV
energy without entropy =-50937882.16708323 energy(sigma->0) =-50937882.17765281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) : 0.1239750E+08 (-0.5531077E+06)
number of electron 529.2289747 magnetization
augmentation part 25.7022011 magnetization
Broyden mixing:
rms(total) = 0.44447E+02 rms(broyden)= 0.44419E+02
rms(prec ) = 0.45899E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2791
1.1566 1.1566 0.8158 0.7294 0.7294 0.5402 0.5402 0.5014 0.3497 0.3497
0.1744 0.3605 0.3605 0.2919 0.2919 0.3381 0.2985 0.2985 0.2396 0.2396
0.1919 0.1919 0.1906 0.1906 0.1116 0.1116 0.1334 0.1334 0.0668 0.0668
0.1016 0.1016 0.1331 0.1145 0.1145 0.0133 0.0518 0.0518 0.0073 0.0575
0.0268 0.0372 0.0372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87268.74870924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1688.51023802
PAW double counting = 12417292.97509528-12416893.99400610
entropy T*S EENTRO = -0.00896243
eigenvalues EBANDS = -38549934.68669306
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38540384.81029242 eV
energy without entropy =-38540384.80133000 energy(sigma->0) =-38540384.80730495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 3339
total energy-change (2. order) : 0.1675389E+08 (-0.2440385E+05)
number of electron 514.7088636 magnetization
augmentation part 23.6578038 magnetization
Broyden mixing:
rms(total) = 0.41942E+02 rms(broyden)= 0.41937E+02
rms(prec ) = 0.43478E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2787
1.1613 1.1613 0.7822 0.7226 0.7226 0.2811 0.5223 0.5223 0.5087 0.3573
0.3573 0.3667 0.3667 0.2952 0.2952 0.3469 0.2942 0.2942 0.2346 0.2346
0.2120 0.2120 0.1885 0.1885 0.1278 0.1278 0.0138 0.0652 0.0652 0.1333
0.1333 0.1420 0.1036 0.1036 0.1188 0.1188 0.1068 0.0555 0.0555 0.0087
0.0227 0.0593 0.0331 0.0391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87295.02872486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1626.95562921
PAW double counting = 12481209.76706964-12480811.95396888
entropy T*S EENTRO = 0.04246755
eigenvalues EBANDS = -21795953.51498136
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21786492.58976359 eV
energy without entropy =-21786492.63223114 energy(sigma->0) =-21786492.60391944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 3330
total energy-change (2. order) :-0.8315995E+07 (-0.2079998E+07)
number of electron 502.0342315 magnetization
augmentation part 21.6752913 magnetization
Broyden mixing:
rms(total) = 0.48217E+02 rms(broyden)= 0.48215E+02
rms(prec ) = 0.49727E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2714
1.1187 1.1187 0.6609 0.6609 0.5804 0.5804 0.3339 0.5286 0.4456 0.3583
0.3583 0.3280 0.3280 0.2393 0.2393 0.2848 0.2848 0.2560 0.2256 0.2256
0.1218 0.1218 0.1914 0.1429 0.1429 0.0198 0.0582 0.0582 0.1325 0.1325
0.0048 0.0158 0.0961 0.0961 0.0292 0.0504 0.0556 0.0556 0.0849 0.0880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87415.55630277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1600.42818229
PAW double counting = 12521094.28887322-12520696.17512728
entropy T*S EENTRO = -0.00948336
eigenvalues EBANDS = -30111801.62799435
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30102487.50910715 eV
energy without entropy =-30102487.49962379 energy(sigma->0) =-30102487.50594603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 3537
total energy-change (2. order) : 0.7147592E+07 (-0.6352137E+04)
number of electron 475.3081939 magnetization
augmentation part 11.9859808 magnetization
Broyden mixing:
rms(total) = 0.51549E+02 rms(broyden)= 0.51543E+02
rms(prec ) = 0.53393E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2714
1.1859 1.1859 0.6622 0.6622 0.5915 0.5566 0.5566 0.3280 0.5074 0.3567
0.3567 0.3100 0.3100 0.2447 0.2447 0.2830 0.2830 0.2306 0.2306 0.1483
0.1483 0.2212 0.1773 0.1410 0.1410 0.0204 0.0714 0.0714 0.1396 0.1396
0.0924 0.0924 0.1091 0.0018 0.0141 0.0302 0.0302 0.0742 0.0742 0.0575
0.0466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87504.00975406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1581.14819754
PAW double counting = 12464702.96442596-12464306.10971672
entropy T*S EENTRO = -0.01615223
eigenvalues EBANDS = -22964100.40854750
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22954895.28880191 eV
energy without entropy =-22954895.27264968 energy(sigma->0) =-22954895.28341783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 3393
total energy-change (2. order) :-0.4364035E+08 (-0.1407677E+06)
number of electron 445.3086054 magnetization
augmentation part 9.1868525 magnetization
Broyden mixing:
rms(total) = 0.56360E+02 rms(broyden)= 0.56356E+02
rms(prec ) = 0.58030E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2671
1.1839 1.1839 0.6611 0.6611 0.5886 0.5631 0.5631 0.3317 0.5065 0.3759
0.3759 0.3247 0.3098 0.3098 0.2526 0.2526 0.2325 0.2325 0.1444 0.1444
0.2203 0.2203 0.2043 0.1409 0.1409 0.1393 0.1393 0.0705 0.0705 0.0211
0.0957 0.0957 0.0049 0.1084 0.0138 0.0138 0.0759 0.0759 0.0311 0.0311
0.0581 0.0467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87467.89299736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1537.91268993
PAW double counting = 12464399.23523680-12464001.79337924
entropy T*S EENTRO = 0.03133689
eigenvalues EBANDS = -66604447.55523789
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66595248.91960577 eV
energy without entropy =-66595248.95094266 energy(sigma->0) =-66595248.93005140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) : 0.8690125E+07 (-0.2521473E+07)
number of electron 452.1111859 magnetization
augmentation part 4.8911327 magnetization
Broyden mixing:
rms(total) = 0.65000E+02 rms(broyden)= 0.64997E+02
rms(prec ) = 0.66745E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2622
1.1441 1.1441 0.6911 0.6911 0.5952 0.5557 0.5557 0.3230 0.5162 0.3745
0.3745 0.3307 0.3307 0.2521 0.2521 0.2838 0.2239 0.2239 0.1555 0.1555
0.2254 0.2254 0.2046 0.0699 0.0699 0.0197 0.0213 0.0213 0.1380 0.1380
0.1363 0.1363 0.0884 0.0884 0.1006 0.0929 0.0929 0.0214 0.0214 0.0624
0.0624 0.0427 0.0201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87513.16800348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1496.27283519
PAW double counting = 12479832.09821825-12479434.69084514
entropy T*S EENTRO = 0.00950962
eigenvalues EBANDS = -57914235.59327488
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57905123.92881533 eV
energy without entropy =-57905123.93832495 energy(sigma->0) =-57905123.93198520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) : 0.3481385E+08 (-0.7658689E+06)
number of electron 444.3081456 magnetization
augmentation part 4.1874838 magnetization
Broyden mixing:
rms(total) = 0.76266E+02 rms(broyden)= 0.76261E+02
rms(prec ) = 0.78349E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2595
1.1299 1.1299 0.6953 0.6953 0.5762 0.5555 0.5555 0.3337 0.5304 0.3749
0.3749 0.3398 0.3398 0.2529 0.2529 0.2958 0.2193 0.2193 0.2177 0.2177
0.2139 0.1396 0.1396 0.1005 0.1005 0.0229 0.0487 0.0487 0.0102 0.0969
0.0969 0.1393 0.1393 0.1248 0.1248 0.1160 0.1160 0.0246 0.0246 0.0196
0.0494 0.0604 0.0604 0.0940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87761.46208011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1514.84027218
PAW double counting = 12644258.11585259-12643866.45336746
entropy T*S EENTRO = -0.01451495
eigenvalues EBANDS = -23100149.21861015
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23091273.04970280 eV
energy without entropy =-23091273.03518785 energy(sigma->0) =-23091273.04486448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 3510
total energy-change (2. order) :-0.3863071E+08 (-0.6785071E+07)
number of electron 443.0072823 magnetization
augmentation part 2.2170579 magnetization
Broyden mixing:
rms(total) = 0.81736E+02 rms(broyden)= 0.81733E+02
rms(prec ) = 0.83835E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2383
1.0987 1.0987 0.6116 0.6116 0.5919 0.5919 0.4817 0.3238 0.2914 0.2914
0.2682 0.2682 0.2758 0.2758 0.1605 0.1605 0.2187 0.1578 0.1578 0.1675
0.1675 0.1724 0.1724 0.0347 0.0889 0.0889 0.0484 0.0484 0.1073 0.1073
0.0768 0.0768 0.0856 0.0080 0.0080 0.0023 0.0472 0.0345 0.0268 0.0268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87647.29919353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1502.87572737
PAW double counting = 12681070.15065294-12680675.82042690
entropy T*S EENTRO = 0.02302271
eigenvalues EBANDS = -61730966.56170715
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61721985.48917947 eV
energy without entropy =-61721985.51220218 energy(sigma->0) =-61721985.49685371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) : 0.1981508E+08 (-0.1613861E+07)
number of electron 432.3736163 magnetization
augmentation part 2.3396101 magnetization
Broyden mixing:
rms(total) = 0.91355E+02 rms(broyden)= 0.91350E+02
rms(prec ) = 0.93379E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2370
1.1141 1.1141 0.6154 0.6154 0.5804 0.5804 0.4873 0.3198 0.2962 0.2962
0.2796 0.2796 0.2533 0.2533 0.2464 0.1655 0.1655 0.1617 0.1617 0.1721
0.1721 0.1645 0.1645 0.0562 0.0562 0.0885 0.0885 0.1134 0.0210 0.1004
0.0865 0.0865 0.0528 0.0528 0.0796 0.0073 0.0503 0.0372 0.0372 0.0160
0.0281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87602.15704346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1501.81555673
PAW double counting = 12645510.71247594-12645118.61508711
entropy T*S EENTRO = 0.00758712
eigenvalues EBANDS = -41915930.75943010
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41906907.85319576 eV
energy without entropy =-41906907.86078288 energy(sigma->0) =-41906907.85572480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 3483
total energy-change (2. order) :-0.1739906E+08 (-0.9057318E+07)
number of electron 437.0004315 magnetization
augmentation part -1.4874880 magnetization
Broyden mixing:
rms(total) = 0.89760E+02 rms(broyden)= 0.89756E+02
rms(prec ) = 0.91618E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2303
1.1196 1.1196 0.5983 0.5983 0.5805 0.5805 0.4913 0.3170 0.3024 0.3024
0.2652 0.2652 0.2324 0.2324 0.1658 0.1658 0.2515 0.1578 0.1578 0.1863
0.1863 0.1664 0.1664 0.0509 0.0509 0.0852 0.0852 0.0975 0.0975 0.1027
0.1027 0.0520 0.0520 0.0833 0.0168 0.0137 0.0137 0.0034 0.0519 0.0383
0.0383 0.0282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87589.57885796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1488.92712366
PAW double counting = 12639146.65781408-12638754.73396353
entropy T*S EENTRO = 0.01359400
eigenvalues EBANDS = -59314992.12498107
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59305969.69652572 eV
energy without entropy =-59305969.71011972 energy(sigma->0) =-59305969.70105705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 3501
total energy-change (2. order) : 0.1514934E+08 (-0.1284322E+07)
number of electron 418.9610647 magnetization
augmentation part -1.2571411 magnetization
Broyden mixing:
rms(total) = 0.93758E+02 rms(broyden)= 0.93755E+02
rms(prec ) = 0.95607E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2282
1.1189 1.1189 0.5924 0.5924 0.5768 0.5768 0.4818 0.3158 0.2803 0.2803
0.2728 0.2728 0.2591 0.2591 0.1868 0.1868 0.1957 0.1957 0.2066 0.1628
0.1628 0.1616 0.1616 0.0659 0.0659 0.1057 0.1057 0.1161 0.0254 0.0424
0.0424 0.0724 0.0724 0.0981 0.0822 0.0622 0.0622 0.0459 0.0459 0.0060
0.0060 0.0278 0.0440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87591.25794710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1497.21001117
PAW double counting = 12674140.64883237-12673747.24360826
entropy T*S EENTRO = 0.01777463
eigenvalues EBANDS = -44165660.07269989
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44156629.55489197 eV
energy without entropy =-44156629.57266661 energy(sigma->0) =-44156629.56081685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 3339
total energy-change (2. order) :-0.6391993E+07 (-0.3635738E+06)
number of electron 420.5346118 magnetization
augmentation part -3.6746172 magnetization
Broyden mixing:
rms(total) = 0.98868E+02 rms(broyden)= 0.98865E+02
rms(prec ) = 0.10065E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2234
1.1184 1.1184 0.5961 0.5961 0.5705 0.5705 0.4869 0.3156 0.2880 0.2880
0.2839 0.2839 0.1920 0.1920 0.2309 0.2309 0.2035 0.2035 0.1892 0.1678
0.1678 0.1618 0.1618 0.0648 0.0648 0.1063 0.1063 0.0256 0.0466 0.0466
0.0798 0.0798 0.1148 0.1048 0.0387 0.0387 0.0749 0.0634 0.0634 0.0007
0.0031 0.0440 0.0167 0.0266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87611.49250936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1474.66794122
PAW double counting = 12679911.46687610-12679518.31461684
entropy T*S EENTRO = 0.00173101
eigenvalues EBANDS = -50557609.67505489
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50548622.20288763 eV
energy without entropy =-50548622.20461865 energy(sigma->0) =-50548622.20346463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) : 0.2013668E+08 (-0.3480739E+06)
number of electron 436.7876344 magnetization
augmentation part -7.4245802 magnetization
Broyden mixing:
rms(total) = 0.97218E+02 rms(broyden)= 0.97215E+02
rms(prec ) = 0.99206E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2095
1.0721 1.0721 0.5927 0.5927 0.4588 0.3828 0.3828 0.2448 0.2304 0.2304
0.2617 0.2617 0.2380 0.2380 0.2051 0.2051 0.1606 0.1606 0.0537 0.0537
0.0574 0.0574 0.1049 0.1049 0.1111 0.1111 0.1023 0.1023 0.0210 0.0693
0.0693 0.0025 0.0351 0.0351 0.0752 0.0616 0.0616 0.0095 0.0553 0.0339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87599.54136874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1476.15500099
PAW double counting = 12666713.76943337-12666319.46133783
entropy T*S EENTRO = 0.02283503
eigenvalues EBANDS = -30420943.14492844
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30411941.05762053 eV
energy without entropy =-30411941.08045556 energy(sigma->0) =-30411941.06523220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) :-0.1579499E+08 (-0.2211051E+07)
number of electron 433.1749588 magnetization
augmentation part -3.5549795 magnetization
Broyden mixing:
rms(total) = 0.10133E+03 rms(broyden)= 0.10133E+03
rms(prec ) = 0.10330E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2069
1.0685 1.0685 0.5983 0.5983 0.4623 0.3963 0.3963 0.2189 0.2423 0.2423
0.2558 0.2558 0.2438 0.2438 0.1960 0.1960 0.1441 0.1441 0.1075 0.1075
0.0487 0.0487 0.0619 0.0619 0.1253 0.1253 0.1112 0.1112 0.0783 0.0783
0.0163 0.0163 0.0012 0.0647 0.0647 0.0259 0.0259 0.0323 0.0549 0.0710
0.0737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87931.99379021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1508.61729639
PAW double counting = 12814175.27611292-12813785.58470077
entropy T*S EENTRO = 0.00718999
eigenvalues EBANDS = -46215633.00358262
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46206935.53872919 eV
energy without entropy =-46206935.54591918 energy(sigma->0) =-46206935.54112586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 3258
total energy-change (2. order) : 0.7368853E+07 (-0.2809669E+07)
number of electron 435.4858692 magnetization
augmentation part -9.6656068 magnetization
Broyden mixing:
rms(total) = 0.95559E+02 rms(broyden)= 0.95556E+02
rms(prec ) = 0.97739E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2046
1.0501 1.0501 0.5878 0.5878 0.4783 0.3956 0.3956 0.2189 0.2454 0.2454
0.2748 0.2748 0.2295 0.2295 0.1641 0.1641 0.1988 0.1988 0.0793 0.0646
0.0646 0.1505 0.0341 0.0341 0.1144 0.1144 0.1217 0.0812 0.0812 0.0880
0.0880 0.1000 0.0097 0.0044 0.0063 0.0420 0.0420 0.0741 0.0335 0.0535
0.0617 0.0617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87945.28473267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1504.78819113
PAW double counting = 12822388.62979799-12821999.14079336
entropy T*S EENTRO = -0.04007904
eigenvalues EBANDS = -38846762.86331803
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38838082.76818887 eV
energy without entropy =-38838082.72810983 energy(sigma->0) =-38838082.75482919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 3672
total energy-change (2. order) :-0.2553473E+08 (-0.2428641E+07)
number of electron 418.0090157 magnetization
augmentation part -6.9510297 magnetization
Broyden mixing:
rms(total) = 0.10645E+03 rms(broyden)= 0.10645E+03
rms(prec ) = 0.10832E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2017
1.0556 1.0556 0.5873 0.5873 0.4793 0.3593 0.3593 0.2225 0.2402 0.2402
0.2633 0.2633 0.2405 0.2405 0.2064 0.2064 0.1654 0.1654 0.0901 0.1535
0.1535 0.1190 0.1190 0.0479 0.0479 0.0873 0.0873 0.0545 0.0545 0.1064
0.0372 0.0372 0.0754 0.0754 0.0106 0.0014 0.0694 0.0694 0.0707 0.0404
0.0404 0.0315 0.0532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87943.93214473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1509.93038277
PAW double counting = 12897527.06214071-12897135.99934166
entropy T*S EENTRO = 0.01402814
eigenvalues EBANDS = -64381499.04802683
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64372810.83021650 eV
energy without entropy =-64372810.84424464 energy(sigma->0) =-64372810.83489254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 3546
total energy-change (2. order) : 0.1097933E+08 (-0.9674453E+07)
number of electron 409.2548866 magnetization
augmentation part -3.9076799 magnetization
Broyden mixing:
rms(total) = 0.10838E+03 rms(broyden)= 0.10838E+03
rms(prec ) = 0.11011E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2003
1.0659 1.0659 0.5838 0.5838 0.4733 0.2251 0.3400 0.3400 0.3186 0.2692
0.2692 0.2350 0.2350 0.2201 0.2201 0.1995 0.1995 0.1703 0.1703 0.0962
0.0565 0.0565 0.1221 0.1221 0.1291 0.0598 0.0598 0.0848 0.0848 0.1041
0.0395 0.0395 0.0073 0.0041 0.0041 0.0754 0.0754 0.0735 0.0677 0.0677
0.0320 0.0534 0.0564 0.0564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87844.21932207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1483.14787292
PAW double counting = 12874349.20989489-12873957.28430078
entropy T*S EENTRO = -0.00712816
eigenvalues EBANDS = -53402240.19304256
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53393478.20328065 eV
energy without entropy =-53393478.19615249 energy(sigma->0) =-53393478.20090460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) :-0.1041659E+08 (-0.1105864E+08)
number of electron 418.3085659 magnetization
augmentation part -5.1731020 magnetization
Broyden mixing:
rms(total) = 0.11071E+03 rms(broyden)= 0.11071E+03
rms(prec ) = 0.11245E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1901
1.0586 1.0586 0.4829 0.4829 0.3575 0.3575 0.3441 0.2074 0.2337 0.2337
0.2117 0.1863 0.1863 0.1941 0.1941 0.1174 0.1174 0.0813 0.0650 0.0650
0.1161 0.1161 0.1208 0.1208 0.0811 0.0811 0.1310 0.1019 0.1019 0.0933
0.0660 0.0660 0.0242 0.0242 0.0168 0.0089 0.0043 0.0275 0.0275 0.0391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87866.39797126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1473.08271343
PAW double counting = 12876187.63774013-12875795.21875423
entropy T*S EENTRO = -0.03625299
eigenvalues EBANDS = -63818796.03421212
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63810065.82399193 eV
energy without entropy =-63810065.78773894 energy(sigma->0) =-63810065.81190760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) : 0.2708820E+08 (-0.9664389E+06)
number of electron 414.8075138 magnetization
augmentation part -4.2438627 magnetization
Broyden mixing:
rms(total) = 0.10858E+03 rms(broyden)= 0.10857E+03
rms(prec ) = 0.11030E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1870
1.0517 1.0517 0.4833 0.4833 0.3579 0.3579 0.3361 0.2044 0.2303 0.2303
0.2082 0.2037 0.2037 0.1905 0.1905 0.1314 0.1314 0.0943 0.1182 0.1182
0.0587 0.0587 0.1213 0.1213 0.1293 0.0756 0.0756 0.0867 0.0867 0.0945
0.0325 0.0325 0.0681 0.0585 0.0585 0.0164 0.0549 0.0081 0.0233 0.0233
0.0054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87899.34070573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1484.78894758
PAW double counting = 12971566.16686672-12971172.63277124
entropy T*S EENTRO = 0.00520223
eigenvalues EBANDS = -36730579.04417374
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36721868.91388908 eV
energy without entropy =-36721868.91909131 energy(sigma->0) =-36721868.91562316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 3222
total energy-change (2. order) : 0.9618829E+07 (-0.7259854E+06)
number of electron 442.3550707 magnetization
augmentation part -8.2743828 magnetization
Broyden mixing:
rms(total) = 0.11163E+03 rms(broyden)= 0.11162E+03
rms(prec ) = 0.11364E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1862
1.0524 1.0524 0.4811 0.4811 0.3613 0.3613 0.2050 0.3510 0.2325 0.2325
0.1463 0.1463 0.1062 0.2070 0.2070 0.1954 0.1954 0.2072 0.1189 0.1189
0.0511 0.0511 0.1343 0.1202 0.1202 0.0824 0.0824 0.1019 0.0881 0.0881
0.0412 0.0412 0.0690 0.0690 0.0691 0.0190 0.0134 0.0134 0.0120 0.0120
0.0485 0.0326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87871.63693419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1478.87891021
PAW double counting = 12962820.84850629-12962426.54086628
entropy T*S EENTRO = -0.02199411
eigenvalues EBANDS = -27111772.47881358
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27103039.80844656 eV
energy without entropy =-27103039.78645245 energy(sigma->0) =-27103039.80111519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 3321
total energy-change (2. order) : 0.1004108E+08 (-0.6622558E+06)
number of electron 442.3921665 magnetization
augmentation part -9.9474359 magnetization
Broyden mixing:
rms(total) = 0.11190E+03 rms(broyden)= 0.11190E+03
rms(prec ) = 0.11390E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1856
1.0450 1.0450 0.4985 0.4985 0.3696 0.3696 0.3457 0.1997 0.2295 0.2295
0.1634 0.1634 0.2194 0.2194 0.1968 0.1968 0.1062 0.1924 0.1233 0.1233
0.0545 0.0545 0.1348 0.1214 0.1214 0.0823 0.0823 0.0936 0.0936 0.1031
0.0395 0.0395 0.0365 0.0365 0.0844 0.0676 0.0676 0.0181 0.0070 0.0133
0.0146 0.0315 0.0488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87846.46693179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1515.15113172
PAW double counting = 12968331.62789521-12967938.94837084
entropy T*S EENTRO = 0.00793579
eigenvalues EBANDS = -17070754.91499702
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17061962.40059184 eV
energy without entropy =-17061962.40852762 energy(sigma->0) =-17061962.40323710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 3402
total energy-change (2. order) :-0.2433713E+08 (-0.4385378E+07)
number of electron 439.4407412 magnetization
augmentation part -5.7702080 magnetization
Broyden mixing:
rms(total) = 0.11045E+03 rms(broyden)= 0.11045E+03
rms(prec ) = 0.11205E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1823
1.0378 1.0378 0.5063 0.5063 0.3748 0.3748 0.3487 0.2339 0.2339 0.1756
0.2270 0.2270 0.2020 0.2020 0.1491 0.1491 0.1929 0.1243 0.1243 0.0908
0.1345 0.1224 0.1224 0.1113 0.0954 0.0954 0.0760 0.0760 0.0590 0.0590
0.0468 0.0424 0.0424 0.0786 0.0786 0.0362 0.0362 0.0119 0.0517 0.0517
0.0012 0.0277 0.0277 0.0180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87799.79404229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1514.55778527
PAW double counting = 12983157.15060264-12982765.08558151
entropy T*S EENTRO = 0.00464689
eigenvalues EBANDS = -41407925.61295705
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41399087.63680094 eV
energy without entropy =-41399087.64144783 energy(sigma->0) =-41399087.63834990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 3465
total energy-change (2. order) :-0.6271519E+08 (-0.3380098E+07)
number of electron 445.8435609 magnetization
augmentation part -7.2064067 magnetization
Broyden mixing:
rms(total) = 0.11619E+03 rms(broyden)= 0.11619E+03
rms(prec ) = 0.11800E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1677
0.9160 0.9160 0.4776 0.4776 0.3290 0.2726 0.2726 0.2507 0.2507 0.1891
0.1910 0.1910 0.1602 0.1602 0.1197 0.1197 0.1191 0.1191 0.0824 0.1112
0.0836 0.0836 0.0574 0.0544 0.0544 0.0407 0.0407 0.0953 0.0819 0.0819
0.0633 0.0633 0.0187 0.0256 0.0256 0.0360 0.0360 0.0256 0.0108 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87795.88050398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1509.95504125
PAW double counting = 12972662.22820595-12972270.22877245
entropy T*S EENTRO = -0.01677279
eigenvalues EBANDS = ******************
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 3492
total energy-change (2. order) : 0.6498685E+08 (-0.2682899E+07)
number of electron 438.3433038 magnetization
augmentation part -6.5240121 magnetization
Broyden mixing:
rms(total) = 0.11515E+03 rms(broyden)= 0.11515E+03
rms(prec ) = 0.11693E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1656
0.9132 0.9132 0.4755 0.4755 0.3286 0.2751 0.2751 0.1914 0.2450 0.2450
0.2023 0.2023 0.1608 0.1608 0.1181 0.1181 0.1203 0.1203 0.0835 0.0970
0.0970 0.1085 0.0547 0.0577 0.0577 0.0469 0.0469 0.0849 0.0733 0.0733
0.0617 0.0617 0.0277 0.0252 0.0252 0.0456 0.0384 0.0384 0.0167 0.0167
0.0102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87771.94108141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1519.02325378
PAW double counting = 12979017.17692504-12978624.65668237
entropy T*S EENTRO = -0.01422321
eigenvalues EBANDS = -39136295.54923601
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39127424.81829908 eV
energy without entropy =-39127424.80407586 energy(sigma->0) =-39127424.81355800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 3195
total energy-change (2. order) :-0.7289990E+08 (-0.1559835E+06)
number of electron 423.8432634 magnetization
augmentation part -5.8789817 magnetization
Broyden mixing:
rms(total) = 0.11785E+03 rms(broyden)= 0.11785E+03
rms(prec ) = 0.11985E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1665
0.9101 0.9101 0.4864 0.4864 0.3263 0.2749 0.2749 0.1968 0.2497 0.2497
0.1863 0.1863 0.1600 0.1600 0.1625 0.1625 0.1043 0.1043 0.0838 0.1010
0.1010 0.1268 0.0895 0.0895 0.1044 0.0546 0.0546 0.0460 0.0394 0.0394
0.0767 0.0767 0.0597 0.0597 0.0289 0.0289 0.0170 0.0109 0.0498 0.0088
0.0307 0.0226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87789.63993347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1509.01370677
PAW double counting = 12900431.80500864-12900039.69088115
entropy T*S EENTRO = 0.04229019
eigenvalues EBANDS = ******************
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 128) ---------------------------------------
eigenvalue-minimisations : 3330
total energy-change (2. order) : 0.2228966E+08 (-0.1479257E+07)
number of electron 413.2496080 magnetization
augmentation part -0.9454423 magnetization
Broyden mixing:
rms(total) = 0.11609E+03 rms(broyden)= 0.11609E+03
rms(prec ) = 0.11772E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1662
0.9309 0.9309 0.4864 0.4864 0.3297 0.2685 0.2685 0.1934 0.2499 0.2499
0.1463 0.1463 0.1632 0.1632 0.1796 0.1796 0.0891 0.1052 0.1052 0.1406
0.1406 0.1107 0.1107 0.1243 0.0566 0.0566 0.0449 0.0943 0.0750 0.0750
0.0667 0.0667 0.0365 0.0365 0.0183 0.0183 0.0231 0.0231 0.0581 0.0008
0.0412 0.0337 0.0202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87798.94332475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1490.81976683
PAW double counting = 12866697.57344724-12866307.35272439
entropy T*S EENTRO = -0.01423200
eigenvalues EBANDS = -89746483.59701735
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89737670.37133934 eV
energy without entropy =-89737670.35710734 energy(sigma->0) =-89737670.36659534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 129) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) : 0.6314551E+07 (-0.6344496E+07)
number of electron 423.4763969 magnetization
augmentation part -0.5359524 magnetization
Broyden mixing:
rms(total) = 0.11533E+03 rms(broyden)= 0.11533E+03
rms(prec ) = 0.11704E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1648
0.9459 0.9459 0.4799 0.4799 0.2928 0.2928 0.1927 0.2538 0.2538 0.1537
0.1537 0.1985 0.1985 0.1977 0.1977 0.1601 0.1601 0.1682 0.1186 0.1186
0.0885 0.1275 0.1081 0.1081 0.0574 0.0448 0.0448 0.0431 0.0431 0.0701
0.0701 0.0733 0.0733 0.0604 0.0604 0.0250 0.0250 0.0218 0.0218 0.0495
0.0329 0.0208 0.0082 0.0100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87787.36317755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1474.86349818
PAW double counting = 12858918.73883275-12858528.68323709
entropy T*S EENTRO = -0.02750155
eigenvalues EBANDS = -83431928.15796794
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83423119.48680812 eV
energy without entropy =-83423119.45930657 energy(sigma->0) =-83423119.47764094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 130) ---------------------------------------
eigenvalue-minimisations : 3303
total energy-change (2. order) : 0.3288337E+08 (-0.3555345E+07)
number of electron 446.7774331 magnetization
augmentation part -5.7262986 magnetization
Broyden mixing:
rms(total) = 0.11682E+03 rms(broyden)= 0.11681E+03
rms(prec ) = 0.11851E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1454
0.7913 0.7913 0.4244 0.4244 0.2291 0.2272 0.2272 0.1715 0.1761 0.1761
0.1802 0.1802 0.1419 0.1330 0.1330 0.1061 0.1061 0.0887 0.0887 0.0766
0.0766 0.0830 0.0830 0.0928 0.0928 0.0565 0.0565 0.0309 0.0323 0.0323
0.0347 0.0347 0.0165 0.0165 0.0518 0.0432 0.0432 0.0337 0.0223 0.0083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87799.03186107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1487.25461365
PAW double counting = 12871379.18651077-12870987.29884078
entropy T*S EENTRO = -0.02007176
eigenvalues EBANDS = -50548560.20253080
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50539748.96943489 eV
energy without entropy =-50539748.94936313 energy(sigma->0) =-50539748.96274430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 131) ---------------------------------------
eigenvalue-minimisations : 3303
total energy-change (2. order) : 0.2225665E+08 (-0.5053533E+07)
number of electron 438.6860548 magnetization
augmentation part -5.4159511 magnetization
Broyden mixing:
rms(total) = 0.11682E+03 rms(broyden)= 0.11682E+03
rms(prec ) = 0.11846E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1503
0.7882 0.7882 0.4063 0.4063 0.3108 0.3108 0.1646 0.2178 0.2178 0.1815
0.1815 0.1748 0.1492 0.1492 0.1339 0.1339 0.1316 0.1316 0.0894 0.0894
0.0785 0.0785 0.0768 0.0768 0.0827 0.0827 0.0606 0.0606 0.0493 0.0449
0.0449 0.0357 0.0357 0.0339 0.0339 0.0287 0.0179 0.0179 0.0314 0.0227
0.0094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87844.23130540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1514.92693264
PAW double counting = 12832908.13086726-12832523.65903233
entropy T*S EENTRO = -0.00571463
eigenvalues EBANDS = -28291880.78870228
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28283094.48420963 eV
energy without entropy =-28283094.47849500 energy(sigma->0) =-28283094.48230476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 132) ---------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) :-0.3847078E+08 (-0.1290783E+08)
number of electron 451.6777747 magnetization
augmentation part -6.0456359 magnetization
Broyden mixing:
rms(total) = 0.11892E+03 rms(broyden)= 0.11892E+03
rms(prec ) = 0.12077E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1569
0.7884 0.7884 0.4442 0.4442 0.3773 0.3773 0.2048 0.2048 0.2020 0.2020
0.1635 0.1783 0.1783 0.1769 0.1769 0.1338 0.1338 0.0974 0.0974 0.1017
0.1017 0.0931 0.0931 0.0834 0.0834 0.0764 0.0764 0.0594 0.0594 0.0402
0.0346 0.0346 0.0255 0.0255 0.0184 0.0184 0.0494 0.0426 0.0426 0.0318
0.0211 0.0074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -88016.24813467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1509.17250629
PAW double counting = 12855512.40511220-12855130.23297190
entropy T*S EENTRO = -0.00614090
eigenvalues EBANDS = -66762483.06434240
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66753876.83122627 eV
energy without entropy =-66753876.82508538 energy(sigma->0) =-66753876.82917931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 133) ---------------------------------------
eigenvalue-minimisations : 3627
total energy-change (2. order) : 0.3348317E+08 (-0.8595280E+07)
number of electron 450.2122095 magnetization
augmentation part -6.2531873 magnetization
Broyden mixing:
rms(total) = 0.11847E+03 rms(broyden)= 0.11847E+03
rms(prec ) = 0.12016E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1595
0.7887 0.7887 0.4198 0.4198 0.4137 0.4137 0.2637 0.2637 0.1652 0.1782
0.1782 0.1980 0.1980 0.1879 0.1879 0.1307 0.1307 0.1331 0.0826 0.0826
0.0769 0.0769 0.0805 0.0805 0.0941 0.0941 0.0980 0.0980 0.0699 0.0699
0.0397 0.0357 0.0357 0.0255 0.0255 0.0176 0.0176 0.0505 0.0428 0.0428
0.0344 0.0075 0.0205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -88042.97362900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1529.97412996
PAW double counting = 12844383.93752231-12844004.44187905
entropy T*S EENTRO = -0.01721428
eigenvalues EBANDS = -33279300.80300013
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33270703.18132509 eV
energy without entropy =-33270703.16411081 energy(sigma->0) =-33270703.17558700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 134) ---------------------------------------
eigenvalue-minimisations : 3528
total energy-change (2. order) :-0.4895195E+07 (-0.4654709E+07)
number of electron 439.7188199 magnetization
augmentation part -5.5141980 magnetization
Broyden mixing:
rms(total) = 0.11886E+03 rms(broyden)= 0.11885E+03
rms(prec ) = 0.12066E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1630
0.7909 0.7909 0.4435 0.4435 0.3906 0.3906 0.3145 0.3145 0.1647 0.2085
0.2085 0.1782 0.1782 0.1809 0.1809 0.1673 0.1673 0.1022 0.1251 0.1251
0.1073 0.1073 0.0679 0.0741 0.0741 0.0746 0.0746 0.0810 0.0810 0.0788
0.0788 0.0431 0.0350 0.0350 0.0498 0.0453 0.0453 0.0335 0.0335 0.0144
0.0144 0.0067 0.0315 0.0192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87984.28993484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1527.39968804
PAW double counting = 12856484.97943249-12856104.44827460
entropy T*S EENTRO = -0.01191981
eigenvalues EBANDS = -38174552.56241352
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38165897.79067713 eV
energy without entropy =-38165897.77875732 energy(sigma->0) =-38165897.78670386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 135) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) :-0.1272709E+08 (-0.4055834E+07)
number of electron 453.2433894 magnetization
augmentation part -6.1641762 magnetization
Broyden mixing:
rms(total) = 0.11925E+03 rms(broyden)= 0.11925E+03
rms(prec ) = 0.12114E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1215
0.4231 0.4231 0.2944 0.2944 0.2641 0.2641 0.1992 0.1916 0.1916 0.1620
0.1620 0.1437 0.1480 0.1480 0.1344 0.1344 0.1022 0.1022 0.0845 0.1038
0.0769 0.0769 0.0737 0.0658 0.0658 0.0651 0.0609 0.0609 0.0376 0.0376
0.0350 0.0339 0.0339 0.0144 0.0144 0.0337 0.0337 0.0169 0.0199 0.0308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87922.65337136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1511.66573319
PAW double counting = 12827282.88210658-12826901.90572389
entropy T*S EENTRO = -0.00099069
eigenvalues EBANDS = -50901693.03370713
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50892991.90320821 eV
energy without entropy =-50892991.90221752 energy(sigma->0) =-50892991.90287798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 136) ---------------------------------------
eigenvalue-minimisations : 3708
total energy-change (2. order) : 0.2233703E+08 (-0.8644246E+07)
number of electron 454.1161356 magnetization
augmentation part -3.8723733 magnetization
Broyden mixing:
rms(total) = 0.11452E+03 rms(broyden)= 0.11452E+03
rms(prec ) = 0.11613E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1254
0.4175 0.4175 0.3863 0.3863 0.2291 0.2291 0.2073 0.2043 0.2043 0.1867
0.1867 0.1651 0.1651 0.1314 0.1358 0.1267 0.1267 0.0825 0.0825 0.0752
0.0752 0.0824 0.0824 0.0915 0.0915 0.0751 0.0679 0.0679 0.0412 0.0412
0.0328 0.0328 0.0345 0.0345 0.0235 0.0171 0.0171 0.0016 0.0231 0.0330
0.0286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87460.94079208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1512.81642776
PAW double counting = 12652336.87435571-12651957.82056197
entropy T*S EENTRO = -0.02663500
eigenvalues EBANDS = -28565119.36937496
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28555957.32383545 eV
energy without entropy =-28555957.29720044 energy(sigma->0) =-28555957.31495711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 137) ---------------------------------------
eigenvalue-minimisations : 3510
total energy-change (2. order) :-0.4834368E+07 (-0.3783772E+07)
number of electron 442.7736857 magnetization
augmentation part -4.9419586 magnetization
Broyden mixing:
rms(total) = 0.11615E+03 rms(broyden)= 0.11615E+03
rms(prec ) = 0.11802E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1274
0.4545 0.4545 0.4496 0.3069 0.3069 0.2202 0.2202 0.1964 0.1964 0.1477
0.1651 0.1651 0.1827 0.1827 0.1657 0.1044 0.0927 0.0927 0.1203 0.1203
0.1069 0.0740 0.0740 0.0573 0.0796 0.0796 0.0372 0.0380 0.0380 0.0379
0.0379 0.0570 0.0570 0.0388 0.0388 0.0135 0.0135 0.0335 0.0242 0.0242
0.0278 0.0166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87428.04589610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1511.71228240
PAW double counting = 12643214.28923569-12642835.44866067
entropy T*S EENTRO = 0.01302281
eigenvalues EBANDS = -33399519.25903760
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33390325.59630834 eV
energy without entropy =-33390325.60933116 energy(sigma->0) =-33390325.60064928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 138) ---------------------------------------
eigenvalue-minimisations : 3411
total energy-change (2. order) :-0.1584116E+08 (-0.3955894E+07)
number of electron 428.9977112 magnetization
augmentation part -3.9143592 magnetization
Broyden mixing:
rms(total) = 0.11246E+03 rms(broyden)= 0.11245E+03
rms(prec ) = 0.11400E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1302
0.4550 0.4550 0.3600 0.3600 0.2620 0.2620 0.2338 0.2338 0.1561 0.2087
0.2087 0.1707 0.1707 0.1692 0.1692 0.1036 0.0957 0.0957 0.1304 0.1304
0.1186 0.1186 0.0642 0.0825 0.0825 0.0574 0.0574 0.0609 0.0609 0.0411
0.0411 0.0329 0.0369 0.0369 0.0149 0.0149 0.0489 0.0489 0.0134 0.0424
0.0241 0.0349 0.0322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87368.49615375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1495.84615927
PAW double counting = 12616687.01075201-12616309.56921775
entropy T*S EENTRO = -0.01893025
eigenvalues EBANDS = -49240723.76130473
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49231487.84595009 eV
energy without entropy =-49231487.82701984 energy(sigma->0) =-49231487.83964001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 139) ---------------------------------------
eigenvalue-minimisations : 3465
total energy-change (2. order) :-0.3497103E+08 (-0.2892168E+07)
number of electron 416.4689477 magnetization
augmentation part -4.6119555 magnetization
Broyden mixing:
rms(total) = 0.11170E+03 rms(broyden)= 0.11170E+03
rms(prec ) = 0.11317E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1304
0.4952 0.4520 0.4520 0.2816 0.2816 0.2556 0.2350 0.2350 0.1576 0.1751
0.1751 0.2010 0.2010 0.1616 0.1616 0.1354 0.1354 0.0925 0.0925 0.0843
0.1201 0.1201 0.0681 0.0679 0.0679 0.0702 0.0702 0.0815 0.0815 0.0726
0.0726 0.0348 0.0348 0.0294 0.0321 0.0321 0.0142 0.0142 0.0506 0.0506
0.0101 0.0228 0.0321 0.0275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87238.95197378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1474.42984043
PAW double counting = 12578622.99132367-12578244.53923627
entropy T*S EENTRO = -0.00237740
eigenvalues EBANDS = -84211858.29767545
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84202513.22735371 eV
energy without entropy =-84202513.22497630 energy(sigma->0) =-84202513.22656123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 140) ---------------------------------------
eigenvalue-minimisations : 3276
total energy-change (2. order) :-0.2639012E+08 (-0.8746573E+06)
number of electron 406.5061397 magnetization
augmentation part -5.8842904 magnetization
Broyden mixing:
rms(total) = 0.11430E+03 rms(broyden)= 0.11430E+03
rms(prec ) = 0.11579E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1144
0.4559 0.4559 0.4445 0.1956 0.1956 0.2079 0.1838 0.1838 0.1529 0.1514
0.1514 0.1467 0.1467 0.1057 0.1057 0.0895 0.0910 0.0910 0.1076 0.1076
0.0929 0.0929 0.0628 0.0628 0.0444 0.0444 0.0317 0.0322 0.0322 0.0338
0.0338 0.0573 0.0134 0.0134 0.0453 0.0310 0.0310 0.0154 0.0154 0.0210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87212.96777517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1456.96604325
PAW double counting = 12563380.50434742-12563001.94223885
entropy T*S EENTRO = 0.03024409
eigenvalues EBANDS = ******************
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 141) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) : 0.4223596E+07 (-0.2909155E+07)
number of electron 409.2260758 magnetization
augmentation part -6.6537980 magnetization
Broyden mixing:
rms(total) = 0.11310E+03 rms(broyden)= 0.11309E+03
rms(prec ) = 0.11447E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1209
0.4966 0.4966 0.3427 0.3427 0.2187 0.2187 0.1965 0.1870 0.1870 0.1530
0.1516 0.1516 0.1317 0.1317 0.1121 0.1121 0.1175 0.1175 0.0927 0.0927
0.0853 0.0960 0.0960 0.0620 0.0620 0.0535 0.0535 0.0338 0.0338 0.0324
0.0324 0.0318 0.0554 0.0136 0.0136 0.0369 0.0369 0.0286 0.0203 0.0165
0.0105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87268.57822424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1431.70600489
PAW double counting = 12611456.48139542-12611076.39110321
entropy T*S EENTRO = -0.02076458
eigenvalues EBANDS = ******************
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 142) ---------------------------------------
eigenvalue-minimisations : 3132
total energy-change (2. order) :-0.9204089E+08 (-0.2458769E+07)
number of electron 399.2002480 magnetization
augmentation part -4.0680837 magnetization
Broyden mixing:
rms(total) = 0.11108E+03 rms(broyden)= 0.11108E+03
rms(prec ) = 0.11236E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1265
0.5331 0.5331 0.3376 0.3376 0.2701 0.2701 0.1993 0.1993 0.1547 0.1818
0.1818 0.1540 0.1540 0.1408 0.1408 0.1095 0.1095 0.0914 0.0914 0.1096
0.1096 0.0962 0.0962 0.0788 0.0630 0.0630 0.0539 0.0539 0.0337 0.0337
0.0323 0.0323 0.0317 0.0549 0.0143 0.0143 0.0353 0.0353 0.0312 0.0197
0.0197 0.0113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87093.52949099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1428.62203759
PAW double counting = 12618749.05197084-12618359.86072928
entropy T*S EENTRO = 0.00247926
eigenvalues EBANDS = ******************
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 143) ---------------------------------------
eigenvalue-minimisations : 3213
total energy-change (2. order) : 0.1024818E+09 (-0.3116458E+07)
number of electron 425.9472274 magnetization
augmentation part -8.1162891 magnetization
Broyden mixing:
rms(total) = 0.11085E+03 rms(broyden)= 0.11084E+03
rms(prec ) = 0.11227E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1332
0.5500 0.5500 0.3816 0.3816 0.3373 0.3373 0.2276 0.2006 0.2006 0.1535
0.1472 0.1472 0.1567 0.1567 0.1279 0.1279 0.1290 0.1081 0.1081 0.0930
0.0930 0.0833 0.1115 0.0901 0.0901 0.0639 0.0639 0.0492 0.0492 0.0359
0.0359 0.0316 0.0341 0.0341 0.0142 0.0142 0.0546 0.0441 0.0097 0.0194
0.0194 0.0314 0.0314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -86964.49358514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1408.85091974
PAW double counting = 12592924.02054808-12592528.30979193
entropy T*S EENTRO = -0.00267983
eigenvalues EBANDS = -95937707.07177004
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95928135.86361402 eV
energy without entropy =-95928135.86093420 energy(sigma->0) =-95928135.86272074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 144) ---------------------------------------
eigenvalue-minimisations : 3195
total energy-change (2. order) : 0.2841636E+08 (-0.1314147E+07)
number of electron 429.5853030 magnetization
augmentation part -8.2297512 magnetization
Broyden mixing:
rms(total) = 0.11283E+03 rms(broyden)= 0.11282E+03
rms(prec ) = 0.11445E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1338
0.5516 0.5516 0.3881 0.3881 0.3768 0.2647 0.2025 0.2025 0.2042 0.2042
0.1788 0.1788 0.1415 0.1337 0.1337 0.1350 0.1350 0.1295 0.1176 0.0969
0.0969 0.0979 0.0979 0.0765 0.0783 0.0783 0.0699 0.0644 0.0644 0.0587
0.0587 0.0546 0.0312 0.0345 0.0345 0.0312 0.0312 0.0240 0.0240 0.0156
0.0156 0.0029 0.0207 0.0123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -86913.09073350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1441.32997209
PAW double counting = 12556932.27117480-12556531.18423782
entropy T*S EENTRO = -0.04503641
eigenvalues EBANDS = -67521434.48034182
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67511774.05645756 eV
energy without entropy =-67511774.01142116 energy(sigma->0) =-67511774.04144543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 145) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) :-0.2941019E+07 (-0.2705391E+08)
number of electron 440.2635326 magnetization
augmentation part -4.4614055 magnetization
Broyden mixing:
rms(total) = 0.10846E+03 rms(broyden)= 0.10846E+03
rms(prec ) = 0.10970E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1351
0.6134 0.6134 0.3703 0.3703 0.3606 0.2853 0.2853 0.1726 0.1726 0.1825
0.1825 0.1209 0.1209 0.1269 0.1269 0.1223 0.1223 0.0990 0.0990 0.0866
0.0753 0.0729 0.0729 0.0617 0.0617 0.0550 0.0550 0.0461 0.0461 0.0355
0.0197 0.0206 0.0206 0.0246 0.0246 0.0100 0.0100 0.0163 0.0163 0.0272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -86909.06403025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1447.25235198
PAW double counting = 12550070.13561215-12549668.56624778
entropy T*S EENTRO = -0.01567421
eigenvalues EBANDS = -70462463.63739498
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70452792.75263800 eV
energy without entropy =-70452792.73696378 energy(sigma->0) =-70452792.74741326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 146) ---------------------------------------
eigenvalue-minimisations : 3006
total energy-change (2. order) : 0.2752651E+08 (-0.5991852E+04)
number of electron 417.7495065 magnetization
augmentation part -6.8405404 magnetization
Broyden mixing:
rms(total) = 0.11533E+03 rms(broyden)= 0.11533E+03
rms(prec ) = 0.11657E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1566
0.9604 0.5553 0.5553 0.5442 0.3378 0.3378 0.3243 0.3243 0.1745 0.1745
0.1785 0.1785 0.1190 0.1190 0.1206 0.1206 0.1170 0.1170 0.1008 0.1008
0.0808 0.0808 0.0727 0.0727 0.0617 0.0617 0.0550 0.0550 0.0463 0.0463
0.0359 0.0262 0.0262 0.0199 0.0193 0.0193 0.0104 0.0104 0.0160 0.0160
0.0275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -88021.05152751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1462.58497015
PAW double counting = 12224517.81950512-12224060.81362578
entropy T*S EENTRO = -0.01592248
eigenvalues EBANDS = -42934911.38389350
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42926281.71774890 eV
energy without entropy =-42926281.70182642 energy(sigma->0) =-42926281.71244140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 147) ---------------------------------------
eigenvalue-minimisations : 4671
total energy-change (2. order) :-0.1621126E+14 (-0.6482786E+13)
number of electron 533.1241433 magnetization
augmentation part -6.9928777 magnetization
Broyden mixing:
rms(total) = 0.35362E+03 rms(broyden)= 0.35356E+03
rms(prec ) = 0.35433E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1537
0.9678 0.5624 0.5624 0.5030 0.3692 0.3692 0.3029 0.3029 0.1709 0.1709
0.1780 0.1780 0.1190 0.1190 0.1198 0.1198 0.1210 0.1210 0.1041 0.1041
0.0783 0.0783 0.0771 0.0771 0.0680 0.0680 0.0517 0.0517 0.0470 0.0470
0.0398 0.0270 0.0270 0.0243 0.0243 0.0212 0.0314 0.0158 0.0158 0.0092
0.0092 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -89295.90290782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1471.24682109
PAW double counting = 11711356.24656662-11710907.95203012
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 148) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) : 0.1621131E+14 (-0.2051567E+05)
number of electron 532.6629370 magnetization
augmentation part -14.2957360 magnetization
Broyden mixing:
rms(total) = 0.14377E+03 rms(broyden)= 0.14369E+03
rms(prec ) = 0.14557E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1601
0.8744 0.8744 0.5049 0.5049 0.3458 0.3458 0.2793 0.2793 0.2677 0.2677
0.1886 0.1631 0.1631 0.1301 0.1301 0.1301 0.1301 0.1099 0.1099 0.0950
0.0950 0.0798 0.0798 0.0774 0.0774 0.0666 0.0666 0.0533 0.0533 0.0461
0.0461 0.0389 0.0274 0.0274 0.0238 0.0238 0.0222 0.0291 0.0165 0.0165
0.0093 0.0093 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -89365.25052221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1676.09613164
PAW double counting = 11720699.88215213-11720197.65533744
entropy T*S EENTRO = 0.00289904
eigenvalues EBANDS = -297596.74318088
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -290052.52511261 eV
energy without entropy = -290052.52801165 energy(sigma->0) = -290052.52607896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 149) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.6737846E+07 (-0.6163613E+07)
number of electron 508.7830077 magnetization
augmentation part -8.8876383 magnetization
Broyden mixing:
rms(total) = 0.12980E+03 rms(broyden)= 0.12979E+03
rms(prec ) = 0.13136E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1691
0.9981 0.9981 0.5079 0.5079 0.3475 0.3475 0.3346 0.3346 0.2602 0.2602
0.2078 0.1664 0.1664 0.1546 0.1546 0.1256 0.1256 0.1177 0.1177 0.1151
0.0956 0.0956 0.0808 0.0808 0.0804 0.0804 0.0660 0.0660 0.0547 0.0547
0.0463 0.0463 0.0387 0.0274 0.0274 0.0251 0.0230 0.0230 0.0293 0.0157
0.0157 0.0093 0.0093 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -89897.89476863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1666.11584314
PAW double counting = 11545244.55153899-11544735.10127959
entropy T*S EENTRO = 0.00355182
eigenvalues EBANDS = -7034907.60640955
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7027898.78877871 eV
energy without entropy = -7027898.79233053 energy(sigma->0) = -7027898.78996265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 150) ---------------------------------------
eigenvalue-minimisations : 3204
total energy-change (2. order) :-0.9923626E+07 (-0.6411414E+07)
number of electron 477.5106892 magnetization
augmentation part -7.5072505 magnetization
Broyden mixing:
rms(total) = 0.12996E+03 rms(broyden)= 0.12996E+03
rms(prec ) = 0.13156E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1875
1.0551 1.0551 0.5110 0.5110 0.4020 0.4020 0.3919 0.3006 0.3006 0.2537
0.2537 0.2228 0.1727 0.1727 0.1393 0.1393 0.1007 0.1381 0.1209 0.0881
0.0881 0.0643 0.0643 0.0601 0.0601 0.0652 0.0652 0.0530 0.0530 0.0355
0.0267 0.0267 0.0257 0.0156 0.0156 0.0196 0.0162 0.0098 0.0017 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90414.61670402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1636.97260157
PAW double counting = 11463004.60801534-11462497.00679781
entropy T*S EENTRO = 0.00629318
eigenvalues EBANDS = -16957986.26848327
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16951525.16232990 eV
energy without entropy =-16951525.16862307 energy(sigma->0) =-16951525.16442762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 151) ---------------------------------------
eigenvalue-minimisations : 3177
total energy-change (2. order) :-0.2695000E+08 (-0.7405257E+06)
number of electron 467.2624764 magnetization
augmentation part -5.8786754 magnetization
Broyden mixing:
rms(total) = 0.13786E+03 rms(broyden)= 0.13786E+03
rms(prec ) = 0.13915E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2174
1.4796 1.0314 1.0314 0.4700 0.4700 0.4187 0.4187 0.4039 0.3088 0.3088
0.2556 0.2556 0.2265 0.1735 0.1735 0.1370 0.1370 0.0999 0.1285 0.1254
0.0908 0.0908 0.0645 0.0645 0.0598 0.0598 0.0660 0.0660 0.0521 0.0521
0.0362 0.0274 0.0274 0.0259 0.0136 0.0136 0.0202 0.0158 0.0102 0.0017
0.0023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -88252.18785660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1550.30181229
PAW double counting = 11248070.74845900-11247509.83732300
entropy T*S EENTRO = -0.02359527
eigenvalues EBANDS = -43910119.06307890
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43901528.91883737 eV
energy without entropy =-43901528.89524209 energy(sigma->0) =-43901528.91097227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 152) ---------------------------------------
eigenvalue-minimisations : 3123
total energy-change (2. order) : 0.2999710E+08 (-0.4527836E+05)
number of electron 441.0716999 magnetization
augmentation part -9.0123083 magnetization
Broyden mixing:
rms(total) = 0.14642E+03 rms(broyden)= 0.14642E+03
rms(prec ) = 0.14765E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2395
1.7995 0.9965 0.9965 0.9234 0.4720 0.4720 0.3961 0.3961 0.4022 0.3282
0.3282 0.2496 0.2496 0.2262 0.1725 0.1725 0.1380 0.1380 0.0996 0.1247
0.1247 0.0925 0.0925 0.0642 0.0642 0.0590 0.0590 0.0640 0.0640 0.0501
0.0501 0.0358 0.0272 0.0272 0.0259 0.0136 0.0136 0.0213 0.0158 0.0101
0.0017 0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -88544.67267585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1569.51650448
PAW double counting = 10617298.56421126-10616693.53505374
entropy T*S EENTRO = 0.01314147
eigenvalues EBANDS = -13912792.75184728
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13904431.72297456 eV
energy without entropy =-13904431.73611603 energy(sigma->0) =-13904431.72735505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 153) ---------------------------------------
eigenvalue-minimisations : 3114
total energy-change (2. order) :-0.5391814E+07 (-0.4799786E+05)
number of electron 436.9966070 magnetization
augmentation part -14.5460388 magnetization
Broyden mixing:
rms(total) = 0.14531E+03 rms(broyden)= 0.14531E+03
rms(prec ) = 0.14662E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2544
1.6526 1.0253 0.9482 0.9482 0.8565 0.5551 0.5551 0.4269 0.3963 0.3963
0.3129 0.3129 0.2547 0.2547 0.2247 0.1687 0.1687 0.0994 0.1382 0.1382
0.1272 0.1272 0.0889 0.0889 0.0640 0.0640 0.0585 0.0585 0.0654 0.0654
0.0518 0.0518 0.0365 0.0285 0.0285 0.0253 0.0135 0.0135 0.0191 0.0149
0.0099 0.0018 0.0028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -88933.89252349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1538.67854273
PAW double counting = 9867997.36374561 -9867378.58403577
entropy T*S EENTRO = 0.00602473
eigenvalues EBANDS = -19304200.40707368
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19296245.69257477 eV
energy without entropy =-19296245.69859949 energy(sigma->0) =-19296245.69458301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 154) ---------------------------------------
eigenvalue-minimisations : 3114
total energy-change (2. order) :-0.4747210E+07 (-0.4560051E+05)
number of electron 422.5418164 magnetization
augmentation part -17.0620164 magnetization
Broyden mixing:
rms(total) = 0.14624E+03 rms(broyden)= 0.14624E+03
rms(prec ) = 0.14771E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2653
1.6106 1.0324 1.0324 1.0256 0.6602 0.6602 0.6565 0.6565 0.4430 0.3704
0.3704 0.3106 0.3106 0.2440 0.2440 0.2261 0.1676 0.1676 0.1004 0.1412
0.1412 0.1268 0.1268 0.0891 0.0891 0.0640 0.0640 0.0599 0.0599 0.0654
0.0654 0.0517 0.0517 0.0359 0.0275 0.0275 0.0256 0.0127 0.0127 0.0192
0.0141 0.0102 0.0019 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -88513.69768794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1523.72333205
PAW double counting = 9279367.78211029 -9278745.37529775
entropy T*S EENTRO = -0.00767750
eigenvalues EBANDS = -24051819.10822783
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24043455.54070359 eV
energy without entropy =-24043455.53302609 energy(sigma->0) =-24043455.53814442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 155) ---------------------------------------
eigenvalue-minimisations : 3420
total energy-change (2. order) :-0.2092637E+08 (-0.2939299E+06)
number of electron 417.4809746 magnetization
augmentation part -21.3158155 magnetization
Broyden mixing:
rms(total) = 0.14914E+03 rms(broyden)= 0.14914E+03
rms(prec ) = 0.15083E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2767
1.7301 1.1777 1.1777 0.6628 0.6628 0.5673 0.5673 0.4209 0.4209 0.4240
0.3107 0.3107 0.2892 0.2892 0.2582 0.2582 0.1967 0.1490 0.1490 0.0845
0.0845 0.0803 0.0803 0.0984 0.0984 0.0881 0.0881 0.0529 0.0529 0.0464
0.0385 0.0385 0.0241 0.0249 0.0249 0.0105 0.0105 0.0093 0.0093 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -88646.57327654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1498.42961646
PAW double counting = 8788689.72393471 -8788060.59246015
entropy T*S EENTRO = -0.01354202
eigenvalues EBANDS = -44978032.90979163
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44969820.79277405 eV
energy without entropy =-44969820.77923203 energy(sigma->0) =-44969820.78826004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 156) ---------------------------------------
eigenvalue-minimisations : 3159
total energy-change (2. order) :-0.4216018E+08 (-0.3579402E+07)
number of electron 404.7555240 magnetization
augmentation part -20.5618941 magnetization
Broyden mixing:
rms(total) = 0.15740E+03 rms(broyden)= 0.15740E+03
rms(prec ) = 0.15916E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3027
2.0680 1.2118 1.2118 0.7403 0.7403 0.6934 0.6934 0.4666 0.4332 0.4332
0.4236 0.3368 0.3368 0.2895 0.2895 0.2595 0.2595 0.1948 0.1474 0.1474
0.0839 0.0839 0.0802 0.0802 0.0965 0.0965 0.0864 0.0864 0.0527 0.0527
0.0453 0.0379 0.0379 0.0239 0.0245 0.0245 0.0095 0.0095 0.0094 0.0094
0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -89741.68180141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1535.60040065
PAW double counting = 8699109.34200982 -8698480.71477906
entropy T*S EENTRO = 0.02398895
eigenvalues EBANDS = -87137157.38145399
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87130003.66888994 eV
energy without entropy =-87130003.69287889 energy(sigma->0) =-87130003.67688626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 157) ---------------------------------------
eigenvalue-minimisations : 2952
total energy-change (2. order) : 0.3409984E+08 (-0.1011409E+07)
number of electron 381.3252725 magnetization
augmentation part -21.7397080 magnetization
Broyden mixing:
rms(total) = 0.15251E+03 rms(broyden)= 0.15250E+03
rms(prec ) = 0.15438E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3203
2.4053 1.3034 1.3034 0.7520 0.7428 0.7428 0.6251 0.6251 0.4724 0.4426
0.4426 0.3189 0.3189 0.2978 0.2978 0.3100 0.2632 0.2632 0.1899 0.1478
0.1478 0.0827 0.0827 0.0968 0.0968 0.0826 0.0826 0.0857 0.0857 0.0524
0.0524 0.0417 0.0373 0.0373 0.0268 0.0268 0.0228 0.0129 0.0129 0.0089
0.0089 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90201.53600346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1532.90421869
PAW double counting = 8103798.19686605 -8103151.14543653
entropy T*S EENTRO = -0.00309247
eigenvalues EBANDS = -53036878.04761030
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53030168.48831291 eV
energy without entropy =-53030168.48522044 energy(sigma->0) =-53030168.48728208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 158) ---------------------------------------
eigenvalue-minimisations : 3123
total energy-change (2. order) :-0.1539744E+07 (-0.4673523E+05)
number of electron 377.6744754 magnetization
augmentation part -21.4290812 magnetization
Broyden mixing:
rms(total) = 0.15360E+03 rms(broyden)= 0.15360E+03
rms(prec ) = 0.15563E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3252
2.4646 1.2980 1.2980 0.7450 0.7450 0.6214 0.6214 0.5405 0.5405 0.5696
0.5394 0.3562 0.3562 0.3661 0.3661 0.2622 0.2622 0.2526 0.2526 0.2018
0.1451 0.1451 0.0825 0.0825 0.0819 0.0819 0.0970 0.0970 0.0856 0.0856
0.0511 0.0511 0.0409 0.0381 0.0381 0.0288 0.0257 0.0225 0.0130 0.0130
0.0091 0.0091 0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90104.64745929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1514.39561417
PAW double counting = 7616926.09748039 -7616277.38818150
entropy T*S EENTRO = -0.01154487
eigenvalues EBANDS = -54576702.48266158
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54569912.89400759 eV
energy without entropy =-54569912.88246272 energy(sigma->0) =-54569912.89015930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 159) ---------------------------------------
eigenvalue-minimisations : 2961
total energy-change (2. order) : 0.3900129E+07 (-0.4435008E+06)
number of electron 377.2520925 magnetization
augmentation part -20.0876112 magnetization
Broyden mixing:
rms(total) = 0.15166E+03 rms(broyden)= 0.15166E+03
rms(prec ) = 0.15414E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3193
2.4693 1.3175 1.3175 0.7490 0.7490 0.6164 0.6164 0.5572 0.5572 0.5516
0.5263 0.3523 0.3523 0.3618 0.3618 0.2647 0.2647 0.2530 0.2530 0.1941
0.1436 0.1436 0.0840 0.0840 0.0856 0.0856 0.1002 0.1002 0.0853 0.0853
0.0466 0.0466 0.0284 0.0284 0.0476 0.0390 0.0390 0.0228 0.0228 0.0076
0.0076 0.0017 0.0049 0.0241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90007.43974544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1508.53672552
PAW double counting = 7508262.13695903 -7507613.76553959
entropy T*S EENTRO = -0.00583415
eigenvalues EBANDS = -50676664.75729494
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50669784.15198447 eV
energy without entropy =-50669784.14615032 energy(sigma->0) =-50669784.15003975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 160) ---------------------------------------
eigenvalue-minimisations : 2988
total energy-change (2. order) :-0.1836553E+08 (-0.2737505E+07)
number of electron 382.5737751 magnetization
augmentation part -20.2738752 magnetization
Broyden mixing:
rms(total) = 0.15790E+03 rms(broyden)= 0.15789E+03
rms(prec ) = 0.16028E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3252
2.2645 1.3384 1.3384 0.6443 0.6443 0.6727 0.5692 0.5491 0.5491 0.4601
0.4601 0.4330 0.4330 0.2632 0.2632 0.2724 0.2724 0.1824 0.1824 0.1924
0.1097 0.1097 0.1014 0.1014 0.0939 0.0696 0.0696 0.0486 0.0624 0.0624
0.0343 0.0343 0.0336 0.0160 0.0160 0.0207 0.0017 0.0047 0.0163 0.0163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -90001.58749744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1506.56953304
PAW double counting = 7512405.62780976 -7511757.18845494
entropy T*S EENTRO = 0.00721046
eigenvalues EBANDS = -69042200.02757914
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69035315.45623316 eV
energy without entropy =-69035315.46344362 energy(sigma->0) =-69035315.45863664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 161) ---------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) :-0.3700965E+08 (-0.4266415E+06)
number of electron 428.4216902 magnetization
augmentation part -19.3253890 magnetization
Broyden mixing:
rms(total) = 0.15400E+03 rms(broyden)= 0.15399E+03
rms(prec ) = 0.15603E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3533
2.1040 1.9471 1.2371 1.2371 0.6291 0.6291 0.5768 0.5768 0.5522 0.5522
0.4558 0.4558 0.4626 0.4626 0.2941 0.2500 0.2500 0.2398 0.1855 0.1855
0.2062 0.1107 0.1107 0.0717 0.0717 0.0835 0.0832 0.0832 0.0659 0.0659
0.0419 0.0280 0.0280 0.0284 0.0284 0.0256 0.0256 0.0017 0.0038 0.0184
0.0184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -83429.57155295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1395.81646453
PAW double counting = 7268460.73920913 -7267742.36100222
entropy T*S EENTRO = -0.01227953
eigenvalues EBANDS = ******************
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 162) ---------------------------------------
eigenvalue-minimisations : 3528
total energy-change (2. order) : 0.1838764E+08 (-0.8288502E+08)
number of electron 482.1637488 magnetization
augmentation part -12.9400134 magnetization
Broyden mixing:
rms(total) = 0.13490E+03 rms(broyden)= 0.13489E+03
rms(prec ) = 0.13686E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3577
2.3395 1.8605 1.2000 1.2000 0.6416 0.6416 0.6030 0.6030 0.6022 0.6022
0.5337 0.5337 0.4126 0.4126 0.3350 0.2435 0.2435 0.1833 0.1833 0.2081
0.2081 0.1966 0.1253 0.1253 0.0880 0.0880 0.0819 0.0694 0.0694 0.0678
0.0678 0.0427 0.0427 0.0284 0.0284 0.0167 0.0018 0.0022 0.0218 0.0218
0.0234 0.0234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -81830.73906901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1543.48381078
PAW double counting = 6470581.96616424 -6469054.54727023
entropy T*S EENTRO = 0.00172725
eigenvalues EBANDS = -87673301.30563332
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87657329.99752519 eV
energy without entropy =-87657329.99925244 energy(sigma->0) =-87657329.99810094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 163) ---------------------------------------
eigenvalue-minimisations : 3411
total energy-change (2. order) : 0.8322514E+08 (-0.8907940E+05)
number of electron 469.6054696 magnetization
augmentation part -14.1435843 magnetization
Broyden mixing:
rms(total) = 0.13648E+03 rms(broyden)= 0.13647E+03
rms(prec ) = 0.13873E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3659
2.4820 1.8011 1.1904 1.1904 0.7522 0.7522 0.7031 0.6284 0.6284 0.5214
0.5214 0.5334 0.4061 0.4061 0.4174 0.2568 0.2568 0.2484 0.2484 0.2237
0.1859 0.1859 0.1797 0.1143 0.1143 0.0896 0.0853 0.0853 0.0713 0.0713
0.0645 0.0645 0.0430 0.0430 0.0290 0.0290 0.0175 0.0017 0.0035 0.0268
0.0246 0.0177 0.0177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -82195.86640478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1666.92883382
PAW double counting = 6427163.67831253 -6426079.71939208
entropy T*S EENTRO = 0.00485959
eigenvalues EBANDS = -4447479.99087480
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4432193.82192061 eV
energy without entropy = -4432193.82678020 energy(sigma->0) = -4432193.82354047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 164) ---------------------------------------
eigenvalue-minimisations : 3150
total energy-change (2. order) :-0.3790119E+08 (-0.1469005E+07)
number of electron 458.9182024 magnetization
augmentation part -10.4515902 magnetization
Broyden mixing:
rms(total) = 0.15156E+03 rms(broyden)= 0.15151E+03
rms(prec ) = 0.15401E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3590
2.4812 1.8114 1.1775 1.1775 0.7581 0.7581 0.6291 0.6291 0.6853 0.5199
0.5199 0.5377 0.4019 0.4019 0.4215 0.2517 0.2517 0.2548 0.2548 0.1982
0.1982 0.2191 0.1803 0.1233 0.1233 0.0888 0.0859 0.0859 0.0666 0.0666
0.0482 0.0482 0.0607 0.0607 0.0587 0.0173 0.0232 0.0232 0.0301 0.0301
0.0172 0.0172 0.0021 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -83722.16584875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1678.80173476
PAW double counting = 6396936.32312638 -6394387.90394436
entropy T*S EENTRO = 0.00424975
eigenvalues EBANDS = -42348617.08259481
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42333380.88053192 eV
energy without entropy =-42333380.88478167 energy(sigma->0) =-42333380.88194850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 165) ---------------------------------------
eigenvalue-minimisations : 3195
total energy-change (2. order) :-0.1003045E+09 (-0.7548050E+08)
number of electron 460.9809512 magnetization
augmentation part -9.1797820 magnetization
Broyden mixing:
rms(total) = 0.16661E+03 rms(broyden)= 0.16657E+03
rms(prec ) = 0.16876E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3568
2.0044 1.8361 1.2073 1.2073 0.7078 0.6035 0.6035 0.6071 0.6071 0.4979
0.4979 0.4183 0.4183 0.3416 0.2823 0.2823 0.2814 0.2814 0.1858 0.1858
0.1581 0.1581 0.1027 0.1027 0.0797 0.0797 0.0808 0.0808 0.0627 0.0627
0.0579 0.0508 0.0254 0.0254 0.0194 0.0194 0.0009 0.0174 0.0174 0.0123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -83736.28289007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1667.61483445
PAW double counting = 6412063.23241143 -6410371.11037708
entropy T*S EENTRO = 0.01508929
eigenvalues EBANDS = ******************
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 166) ---------------------------------------
eigenvalue-minimisations : 5112
total energy-change (2. order) :-0.8999064E+15 (-0.8206139E+15)
number of electron 570.4498516 magnetization
augmentation part 10.7808895 magnetization
Broyden mixing:
rms(total) = 0.21949E+03 rms(broyden)= 0.21944E+03
rms(prec ) = 0.22031E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3575
1.9916 1.8605 1.2109 1.2109 0.7067 0.5990 0.5990 0.6028 0.6028 0.5139
0.5139 0.4490 0.4490 0.3190 0.3190 0.3135 0.2600 0.2600 0.2020 0.2020
0.2211 0.1551 0.1551 0.1445 0.0935 0.0935 0.0983 0.0983 0.0621 0.0621
0.0619 0.0619 0.0216 0.0216 0.0190 0.0190 0.0231 0.0231 0.0010 0.0224
0.0129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -80286.55385607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1469.05743281
PAW double counting = 7181460.76879238 -5565227.25272670
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 167) ---------------------------------------
eigenvalue-minimisations : 3465
total energy-change (2. order) : 0.8998855E+15 (-0.1701311E+11)
number of electron 468.2113618 magnetization
augmentation part 15.8079042 magnetization
Broyden mixing:
rms(total) = 0.21313E+03 rms(broyden)= 0.21310E+03
rms(prec ) = 0.21532E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3543
2.0116 1.8625 1.2191 1.2191 0.7514 0.5968 0.5968 0.5962 0.5962 0.4680
0.4680 0.5127 0.5127 0.3319 0.3319 0.3334 0.2232 0.2232 0.2101 0.2101
0.2123 0.1811 0.1484 0.1484 0.0997 0.0997 0.1137 0.1137 0.0647 0.0647
0.0838 0.0556 0.0556 0.0212 0.0212 0.0182 0.0182 0.0245 0.0245 0.0010
0.0224 0.0124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -80793.02661147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.25079588
PAW double counting = 7610982.04639774 -7610273.44753849
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 168) ---------------------------------------
eigenvalue-minimisations : 4212
total energy-change (2. order) : 0.2102461E+11 (-0.1875451E+06)
number of electron 471.5673662 magnetization
augmentation part 14.4265870 magnetization
Broyden mixing:
rms(total) = 0.13147E+03 rms(broyden)= 0.13144E+03
rms(prec ) = 0.13385E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3570
2.0848 1.8745 1.1790 1.1790 0.7413 0.7413 0.6019 0.6019 0.5759 0.5759
0.4414 0.4414 0.3846 0.3846 0.3869 0.3869 0.2857 0.2857 0.2306 0.2306
0.1754 0.1754 0.1825 0.1543 0.1543 0.1133 0.1133 0.0971 0.0971 0.0643
0.0643 0.0715 0.0618 0.0618 0.0274 0.0189 0.0189 0.0105 0.0008 0.0242
0.0179 0.0179 0.0124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -80706.71407176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1474.12177996
PAW double counting = 7682692.87078552 -7682048.52582411
entropy T*S EENTRO = -0.01163976
eigenvalues EBANDS = -1038645.83032606
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1022502.94655111 eV
energy without entropy = -1022502.93491135 energy(sigma->0) = -1022502.94267119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 169) ---------------------------------------
eigenvalue-minimisations : 4122
total energy-change (2. order) :-0.8400859E+07 (-0.8681515E+06)
number of electron 482.2786081 magnetization
augmentation part 12.8240719 magnetization
Broyden mixing:
rms(total) = 0.23197E+03 rms(broyden)= 0.23196E+03
rms(prec ) = 0.23292E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3491
2.0852 1.8688 1.1789 1.1789 0.7448 0.7448 0.6009 0.6009 0.5766 0.5766
0.4460 0.4460 0.3867 0.3867 0.3826 0.3826 0.2862 0.2862 0.2306 0.2306
0.1732 0.1732 0.1827 0.1533 0.1533 0.1152 0.1152 0.0969 0.0969 0.0646
0.0646 0.0704 0.0622 0.0622 0.0270 0.0237 0.0184 0.0184 0.0187 0.0187
0.0124 0.0086 0.0086 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -83005.15785014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1501.70018426
PAW double counting = 7637484.19390939 -7636898.52628936
entropy T*S EENTRO = 0.01248071
eigenvalues EBANDS = -9437175.79998608
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9423362.43480613 eV
energy without entropy = -9423362.44728684 energy(sigma->0) = -9423362.43896637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 170) ---------------------------------------
eigenvalue-minimisations : 3861
total energy-change (2. order) :-0.1509714E+08 (-0.1226721E+07)
number of electron 466.4089121 magnetization
augmentation part 11.3649599 magnetization
Broyden mixing:
rms(total) = 0.23488E+03 rms(broyden)= 0.23487E+03
rms(prec ) = 0.23594E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3597
1.9032 1.9032 1.6205 0.9074 0.7401 0.7401 0.5936 0.5936 0.3936 0.3936
0.4193 0.4193 0.3733 0.3733 0.2990 0.2831 0.2831 0.2186 0.2186 0.2449
0.2449 0.2057 0.1750 0.1423 0.1423 0.0873 0.0873 0.0910 0.0635 0.0635
0.0264 0.0264 0.0297 0.0297 0.0230 0.0126 0.0008 0.0041 0.0041 0.0064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -83003.29467709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1519.50916696
PAW double counting = 7637753.70964379 -7637167.92652088
entropy T*S EENTRO = 0.00289895
eigenvalues EBANDS = -24534331.87863001
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24520498.73537317 eV
energy without entropy =-24520498.73827212 energy(sigma->0) =-24520498.73633948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 171) ---------------------------------------
eigenvalue-minimisations : 3942
total energy-change (2. order) : 0.3818445E+07 (-0.3906834E+06)
number of electron 489.0507749 magnetization
augmentation part 10.6873617 magnetization
Broyden mixing:
rms(total) = 0.12536E+03 rms(broyden)= 0.12535E+03
rms(prec ) = 0.12660E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3841
2.0203 2.0203 1.7073 0.9844 0.9844 0.8246 0.5889 0.5889 0.5448 0.5448
0.3927 0.3927 0.3725 0.3725 0.3443 0.3443 0.2824 0.2824 0.2201 0.2201
0.2392 0.2392 0.2051 0.1752 0.1412 0.1412 0.0883 0.0883 0.0916 0.0618
0.0618 0.0309 0.0309 0.0311 0.0311 0.0130 0.0234 0.0010 0.0076 0.0076
0.0052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -82544.60433884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1419.75990634
PAW double counting = 7472951.59217222 -7472419.33500471
entropy T*S EENTRO = -0.00294769
eigenvalues EBANDS = -20716192.38985106
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20702053.83731864 eV
energy without entropy =-20702053.83437094 energy(sigma->0) =-20702053.83633607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 172) ---------------------------------------
eigenvalue-minimisations : 3807
total energy-change (2. order) :-0.2484685E+08 (-0.6203588E+07)
number of electron 506.4028764 magnetization
augmentation part 7.6822980 magnetization
Broyden mixing:
rms(total) = 0.92921E+02 rms(broyden)= 0.92917E+02
rms(prec ) = 0.94050E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3898
2.0268 2.0268 1.6997 0.9956 0.9956 0.8303 0.5892 0.5892 0.6192 0.6192
0.3899 0.3899 0.4129 0.3716 0.3716 0.3570 0.3570 0.2239 0.2239 0.2803
0.2803 0.2425 0.2425 0.2067 0.1752 0.1423 0.1423 0.0881 0.0881 0.0896
0.0613 0.0613 0.0299 0.0299 0.0311 0.0311 0.0133 0.0234 0.0010 0.0076
0.0076 0.0052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -86159.75580971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1531.51467815
PAW double counting = 6238714.53632326 -6238138.96524412
entropy T*S EENTRO = -0.00551088
eigenvalues EBANDS = -45559584.52855080
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45548906.06136898 eV
energy without entropy =-45548906.05585811 energy(sigma->0) =-45548906.05953202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 173) ---------------------------------------
eigenvalue-minimisations : 3591
total energy-change (2. order) : 0.2684837E+08 (-0.3304769E+07)
number of electron 472.7255932 magnetization
augmentation part 5.0104156 magnetization
Broyden mixing:
rms(total) = 0.80917E+02 rms(broyden)= 0.80911E+02
rms(prec ) = 0.82389E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4006
2.0396 2.0396 1.7962 1.3596 0.8430 0.8430 0.6832 0.6832 0.5915 0.5915
0.4731 0.3786 0.3786 0.3724 0.3724 0.2843 0.2843 0.3760 0.2798 0.2798
0.2758 0.2758 0.2824 0.2160 0.2160 0.1768 0.1255 0.1255 0.0900 0.0900
0.1024 0.0438 0.0580 0.0580 0.0305 0.0305 0.0161 0.0161 0.0255 0.0010
0.0076 0.0076 0.0053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -85851.33964255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1567.52836543
PAW double counting = 6197172.24206480 -6196583.74119699
entropy T*S EENTRO = -0.00300877
eigenvalues EBANDS = -18711568.63428219
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18700532.80495516 eV
energy without entropy =-18700532.80194638 energy(sigma->0) =-18700532.80395223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 174) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) : 0.2464783E+07 (-0.8658572E+06)
number of electron 459.7677505 magnetization
augmentation part 1.8854118 magnetization
Broyden mixing:
rms(total) = 0.73250E+02 rms(broyden)= 0.73248E+02
rms(prec ) = 0.75249E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4069
2.0428 2.0428 1.8065 1.3574 0.8266 0.8266 0.7480 0.7480 0.6025 0.6025
0.5389 0.5389 0.5039 0.3749 0.3749 0.3700 0.3700 0.1868 0.2450 0.2450
0.2177 0.2177 0.2706 0.2706 0.2479 0.2479 0.1746 0.1560 0.1560 0.0974
0.0974 0.0969 0.0589 0.0589 0.0272 0.0272 0.0321 0.0321 0.0137 0.0264
0.0010 0.0088 0.0088 0.0047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -85488.49651720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1496.68259771
PAW double counting = 5961913.69659241 -5961111.04635008
entropy T*S EENTRO = 0.00701981
eigenvalues EBANDS = -16247292.16643151
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16235750.18034374 eV
energy without entropy =-16235750.18736355 energy(sigma->0) =-16235750.18268367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 175) ---------------------------------------
eigenvalue-minimisations : 3519
total energy-change (2. order) :-0.4671077E+08 (-0.7571714E+07)
number of electron 434.0788753 magnetization
augmentation part 0.2965713 magnetization
Broyden mixing:
rms(total) = 0.10479E+03 rms(broyden)= 0.10476E+03
rms(prec ) = 0.10680E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4048
2.0508 2.0508 1.7643 1.3782 0.7799 0.7186 0.7186 0.6574 0.5281 0.5281
0.5732 0.3995 0.3995 0.4236 0.4236 0.3568 0.3568 0.2564 0.2263 0.2263
0.1530 0.1530 0.1848 0.1848 0.1017 0.1505 0.0860 0.0860 0.0422 0.0422
0.0378 0.0378 0.0451 0.0186 0.0109 0.0159 0.0159 0.0009 0.0050 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -85205.52588374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1459.16746323
PAW double counting = 6083973.82973049 -6083384.02806221
entropy T*S EENTRO = 0.01462358
eigenvalues EBANDS = -62958096.99661444
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62946522.39599798 eV
energy without entropy =-62946522.41062156 energy(sigma->0) =-62946522.40087251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 176) ---------------------------------------
eigenvalue-minimisations : 3195
total energy-change (2. order) : 0.2547745E+08 (-0.4205145E+07)
number of electron 436.4180768 magnetization
augmentation part -1.2409864 magnetization
Broyden mixing:
rms(total) = 0.86179E+02 rms(broyden)= 0.86159E+02
rms(prec ) = 0.88977E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4078
2.0526 2.0526 1.7451 1.3898 0.7183 0.7183 0.7389 0.7389 0.5423 0.5423
0.6010 0.4774 0.4774 0.4173 0.4173 0.3650 0.3650 0.2275 0.2275 0.2275
0.2275 0.2358 0.2358 0.1737 0.1737 0.1379 0.0847 0.0847 0.0727 0.0474
0.0474 0.0335 0.0335 0.0221 0.0221 0.0110 0.0110 0.0147 0.0009 0.0024
0.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -85493.98585938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1421.06588993
PAW double counting = 6160124.68757993 -6159566.29512588
entropy T*S EENTRO = -0.00232772
eigenvalues EBANDS = -37480288.10297714
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37469071.49007513 eV
energy without entropy =-37469071.48774742 energy(sigma->0) =-37469071.48929923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 177) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.3563290E+08 (-0.5367466E+07)
number of electron 423.7311978 magnetization
augmentation part -2.0684006 magnetization
Broyden mixing:
rms(total) = 0.98821E+02 rms(broyden)= 0.98818E+02
rms(prec ) = 0.10242E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4136
2.0431 2.0431 1.7974 1.3422 0.8920 0.7075 0.6515 0.6515 0.5867 0.5867
0.5859 0.5326 0.5326 0.4257 0.4257 0.3204 0.3204 0.3427 0.3427 0.3472
0.2279 0.2279 0.2353 0.1908 0.1908 0.1445 0.0999 0.0999 0.0993 0.0993
0.0439 0.0439 0.0452 0.0343 0.0343 0.0214 0.0109 0.0156 0.0156 0.0009
0.0054 0.0054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -85204.34831603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1411.14096001
PAW double counting = 6181934.71564398 -6181377.49052815
entropy T*S EENTRO = -0.01197345
eigenvalues EBANDS = -73113464.50760530
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -73101969.35907386 eV
energy without entropy =-73101969.34710041 energy(sigma->0) =-73101969.35508271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 178) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) : 0.6504772E+07 (-0.1068851E+08)
number of electron 422.0522219 magnetization
augmentation part -2.0490740 magnetization
Broyden mixing:
rms(total) = 0.11117E+03 rms(broyden)= 0.11116E+03
rms(prec ) = 0.11577E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4182
2.0255 2.0255 1.7913 1.3255 0.8833 0.4565 0.4565 0.7096 0.6112 0.6112
0.6498 0.6498 0.5757 0.5224 0.5224 0.4448 0.4448 0.3674 0.3674 0.3581
0.3581 0.2353 0.2353 0.2027 0.2027 0.1765 0.1208 0.1208 0.0918 0.0918
0.0466 0.0466 0.0662 0.0662 0.0196 0.0261 0.0261 0.0111 0.0144 0.0009
0.0117 0.0058 0.0058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -86445.48295384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1430.05887316
PAW double counting = 6136468.71918568 -6135908.47462839
entropy T*S EENTRO = 0.01084471
eigenvalues EBANDS = -66607472.90057405
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66597196.92650763 eV
energy without entropy =-66597196.93735234 energy(sigma->0) =-66597196.93012253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 179) ---------------------------------------
eigenvalue-minimisations : 4059
total energy-change (2. order) :-0.2362229E+12 (-0.1584915E+12)
number of electron 489.3433559 magnetization
augmentation part 0.5331487 magnetization
Broyden mixing:
rms(total) = 0.37969E+03 rms(broyden)= 0.37968E+03
rms(prec ) = 0.38177E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4099
2.0434 2.0434 1.7514 1.3249 0.8326 0.4559 0.4559 0.6103 0.6103 0.6405
0.6405 0.6796 0.6796 0.4551 0.4551 0.5079 0.5079 0.3968 0.3968 0.3330
0.3330 0.2392 0.2392 0.2010 0.2010 0.1934 0.0931 0.0931 0.1256 0.1082
0.1082 0.0487 0.0323 0.0358 0.0358 0.0424 0.0177 0.0177 0.0111 0.0143
0.0143 0.0009 0.0053 0.0053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87276.05779527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1449.71564117
PAW double counting = 6231589.45276628 -6231005.78984394
entropy T*S EENTRO = -0.02616817
eigenvalues EBANDS = ******************
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 180) ---------------------------------------
eigenvalue-minimisations : 3141
total energy-change (2. order) : 0.2361639E+12 (-0.9758619E+07)
number of electron 424.3556460 magnetization
augmentation part 2.0905455 magnetization
Broyden mixing:
rms(total) = 0.26972E+03 rms(broyden)= 0.26970E+03
rms(prec ) = 0.27324E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4135
2.0714 2.0714 1.6268 1.2886 0.8742 0.7010 0.7010 0.6451 0.6451 0.4872
0.4872 0.4252 0.4252 0.3139 0.3139 0.4348 0.3608 0.3608 0.3418 0.3418
0.2102 0.2102 0.1883 0.1883 0.2060 0.0557 0.0987 0.0987 0.0749 0.0749
0.0498 0.0498 0.0401 0.0215 0.0215 0.0134 0.0010 0.0045 0.0045 0.0111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -87038.93161487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1561.74770799
PAW double counting = 6112789.32534309 -6112227.70524313
entropy T*S EENTRO = 0.00289895
eigenvalues EBANDS = ******************
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 181) ---------------------------------------
eigenvalue-minimisations : 4419
total energy-change (2. order) : 0.2835220E+08 (-0.5124453E+08)
number of electron 459.5479437 magnetization
augmentation part -5.5635528 magnetization
Broyden mixing:
rms(total) = 0.10071E+04 rms(broyden)= 0.10066E+04
rms(prec ) = 0.10085E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4087
2.0529 2.0529 1.6256 1.2287 0.9651 0.7120 0.7120 0.5464 0.5464 0.6195
0.6195 0.4610 0.4610 0.4886 0.3745 0.3745 0.2773 0.2773 0.3272 0.3272
0.2191 0.2191 0.1946 0.1946 0.1986 0.1986 0.0955 0.0551 0.0714 0.0565
0.0565 0.0427 0.0427 0.0206 0.0121 0.0121 0.0050 0.0047 0.0047 0.0035
0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 61373.26248298
-Hartree energ DENC = -89580.16180370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1521.74435443
PAW double counting = 6300532.55430893 -6299923.30279725
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -97281588.33973663
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97274306.36292912 eV
energy without entropy =-97274306.36292912 energy(sigma->0) =-97274306.36292912
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----------------------------------------- Iteration 1( 182) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| ERROR FEXCP: supplied Exchange-correletion table |
| is too small, maximal index : 4686 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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