vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.03.29 15:03:59
running 14 mpi-ranks, on 1 nodes
distrk: each k-point on 14 cores, 1 groups
distr: one band on NCORE= 1 cores, 14 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = optical spectra Si36C10N11O43H31 from job 1582 MBJLDA test-2
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 = 3000
METAGGA = MBJ
LASPH = .TRUE.
LMIXTAU = .TRUE.
ALGO = Damped
TIME = 0.4
ISPIN = 1
INIWAV = 1
ISTART = 0
NBANDS = 660
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.77 0.75 0.32 0.73
NPAR = 14
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
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 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 N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE 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
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
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 C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: optical spectra Si36C10N11O43H31 from jo
positions in direct lattice
No initial velocities read in
METAGGA = MBJ LMAXTAU = 6 LMIXTAU = T CMBJ = 1.0000
CMBJA = -0.0120
CMBJB = 1.0230
CMBJE = 0.5000
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 0.962 0.280 0.947- 120 1.65 89 1.68 9 2.36 23 2.39
2 0.632 0.261 0.858- 47 1.78 8 2.29 21 2.34 3 2.50
3 0.791 0.300 0.711- 120 1.73 38 1.98 56 2.07 2 2.50 6 2.51
4 0.119 0.521 0.740- 119 1.70 48 1.97 9 2.43
5 0.839 0.679 0.391- 115 1.64 95 1.65 121 1.66 39 1.85
6 0.654 0.447 0.621- 102 1.67 49 1.70 101 1.74 3 2.51
7 0.588 0.819 0.078- 122 1.63 96 1.66 40 1.90 11 2.38
8 0.559 0.074 0.860- 99 1.64 112 1.68 50 1.68 2 2.29
9 0.073 0.454 0.937- 41 1.96 1 2.36 12 2.42 4 2.43
10 0.922 0.734 0.165- 121 1.69 51 1.72 17 2.37 36 2.52
11 0.481 0.639 0.084- 42 1.91 43 1.91 30 2.31 7 2.38
12 0.267 0.369 0.934- 129 1.68 52 1.75 16 2.40 9 2.42
13 0.236 0.904 0.903- 127 1.64 107 1.75 93 2.09
14 0.269 0.769 0.316- 116 1.65 128 1.66 53 1.73 24 2.39
15 0.376 0.013 0.261- 67 1.47 109 1.65 128 1.66 44 1.90
16 0.206 0.168 0.934- 89 1.66 54 1.72 93 1.80 12 2.40
17 0.834 0.794 0.987- 122 1.64 45 1.93 32 2.34 10 2.37
18 0.565 0.710 0.787- 55 1.73 94 1.73
19 0.147 0.137 0.695- 93 1.76 110 1.99 27 2.63
20 0.640 0.074 0.550- 111 1.63 100 1.70 56 1.90 28 2.27
21 0.472 0.355 0.771- 129 1.65 102 1.67 2 2.34 34 2.37
22 0.137 0.431 0.503- 118 1.63 125 1.65 57 1.74 48 1.88
23 0.908 0.187 0.127- 131 1.62 90 1.67 108 1.69 1 2.39
24 0.273 0.652 0.491- 91 1.63 92 1.65 118 1.68 14 2.39
25 0.131 0.758 0.689- 127 1.62 98 1.63 91 1.63 119 1.63
26 0.620 0.808 0.351- 96 1.62 95 1.63 103 1.63 126 1.70
27 0.076 0.971 0.550- 98 1.63 124 1.67 97 1.68 19 2.63 33 2.65
28 0.664 0.922 0.676- 94 1.62 99 1.64 130 1.68 20 2.27
29 0.397 0.437 0.446- 117 1.70 92 1.74 106 1.77 57 1.78 101 1.97 31 2.55
30 0.516 0.573 0.272- 117 1.66 103 1.67 104 1.67 11 2.31
31 0.591 0.350 0.373- 105 1.58 106 1.64 104 1.68 101 1.72 29 2.55
32 0.969 0.948 0.002- 107 1.58 108 1.60 17 2.34
33 0.255 0.095 0.467- 109 1.59 113 1.63 124 1.63 110 1.70 27 2.65
34 0.430 0.183 0.661- 111 1.64 112 1.65 110 1.74 21 2.37
35 0.032 0.239 0.358- 114 1.63 90 1.63 125 1.64 113 1.64
36 0.007 0.846 0.336- 116 1.62 115 1.66 97 1.67 10 2.52
37 0.728 0.392 0.039- 58 1.10 123 1.25 47 1.34
38 0.933 0.335 0.616- 61 1.09 62 1.10 48 1.53 3 1.98
39 0.821 0.554 0.493- 64 1.10 65 1.10 49 1.46 5 1.85
40 0.479 0.940 0.042- 68 1.11 50 1.27 7 1.90
41 0.022 0.530 0.083- 71 1.10 70 1.11 51 1.46 9 1.96
42 0.465 0.504 0.987- 73 1.10 74 1.10 52 1.47 11 1.91
43 0.321 0.690 0.088- 77 1.10 76 1.11 53 1.45 11 1.91
44 0.248 0.047 0.161- 79 1.10 80 1.10 54 1.47 15 1.90
45 0.816 0.701 0.847- 82 1.10 83 1.10 55 1.45 17 1.93
46 0.839 0.054 0.689- 85 1.10 86 1.10 130 1.41 56 1.53
47 0.666 0.297 0.007- 60 1.03 37 1.34 2 1.78
48 0.048 0.401 0.637- 63 1.07 38 1.53 22 1.88 4 1.97
49 0.732 0.569 0.584- 66 1.02 39 1.46 6 1.70
50 0.493 0.036 0.987- 40 1.27 8 1.68
51 0.038 0.655 0.108- 72 1.04 41 1.46 10 1.72
52 0.375 0.422 0.030- 75 1.02 42 1.47 12 1.75
53 0.264 0.671 0.201- 78 1.02 43 1.45 14 1.73
54 0.273 0.126 0.063- 81 1.03 44 1.47 16 1.72
55 0.695 0.663 0.848- 84 1.03 45 1.45 18 1.73
56 0.775 0.147 0.615- 87 1.05 46 1.53 20 1.90 3 2.07
57 0.275 0.368 0.515- 88 1.04 22 1.74 29 1.78
58 0.748 0.399 0.133- 37 1.10
59 0.832 0.230 0.393- 114 1.01
60 0.660 0.235 0.072- 47 1.03
61 0.899 0.363 0.531- 38 1.09
62 0.965 0.245 0.605- 38 1.10
63 0.099 0.332 0.676- 48 1.07
64 0.909 0.546 0.532- 39 1.10
65 0.805 0.476 0.439- 39 1.10
66 0.698 0.652 0.592- 49 1.02
67 0.494 0.046 0.219- 15 1.47
68 0.393 0.928 0.086- 40 1.11
69 0.744 0.212 0.263- 131 1.03
70 0.061 0.476 0.154- 41 1.11
71 0.928 0.509 0.082- 41 1.10
72 0.120 0.671 0.145- 51 1.04
73 0.549 0.460 0.969- 42 1.10
74 0.435 0.543 0.904- 42 1.10
75 0.382 0.396 0.116- 52 1.02
76 0.275 0.640 0.019- 43 1.11
77 0.312 0.782 0.062- 43 1.10
78 0.275 0.586 0.228- 53 1.02
79 0.177 0.084 0.215- 44 1.10
80 0.214 0.962 0.131- 44 1.10
81 0.362 0.131 0.046- 54 1.03
82 0.878 0.626 0.847- 45 1.10
83 0.837 0.755 0.770- 45 1.10
84 0.688 0.591 0.902- 55 1.03
85 0.819 0.072 0.781- 46 1.10
86 0.933 0.067 0.674- 46 1.10
87 0.830 0.162 0.543- 56 1.05
88 0.291 0.383 0.603- 57 1.04
89 0.061 0.169 0.940- 16 1.66 1 1.68
90 0.017 0.228 0.216- 35 1.63 23 1.67
91 0.242 0.736 0.603- 24 1.63 25 1.63
92 0.384 0.566 0.525- 24 1.65 29 1.74
93 0.208 0.063 0.816- 19 1.76 16 1.80 13 2.09
94 0.618 0.788 0.668- 28 1.62 18 1.73
95 0.746 0.786 0.414- 26 1.63 5 1.65
96 0.630 0.846 0.215- 26 1.62 7 1.66
97 0.992 0.958 0.430- 36 1.67 27 1.68
98 0.047 0.861 0.636- 27 1.63 25 1.63
99 0.641 0.966 0.811- 28 1.64 8 1.64
100 0.654 0.020 0.413- 126 1.52 20 1.70
101 0.560 0.418 0.504- 31 1.72 6 1.74 29 1.97
102 0.544 0.470 0.715- 6 1.67 21 1.67
103 0.546 0.686 0.361- 26 1.63 30 1.67
104 0.616 0.467 0.286- 30 1.67 31 1.68
105 0.697 0.261 0.376- 31 1.58
106 0.452 0.316 0.365- 31 1.64 29 1.77
107 0.103 0.927 0.975- 32 1.58 13 1.75
108 0.931 0.044 0.098- 32 1.60 23 1.69
109 0.365 0.091 0.382- 33 1.59 15 1.65
110 0.295 0.141 0.603- 33 1.70 34 1.74 19 1.99
111 0.530 0.164 0.559- 20 1.63 34 1.64
112 0.450 0.081 0.761- 34 1.65 8 1.68
113 0.142 0.164 0.413- 33 1.63 35 1.64
114 0.909 0.191 0.415- 59 1.01 35 1.63
115 0.971 0.731 0.416- 5 1.64 36 1.66
116 0.146 0.843 0.302- 36 1.62 14 1.65
117 0.392 0.513 0.318- 30 1.66 29 1.70
118 0.153 0.569 0.467- 22 1.63 24 1.68
119 0.044 0.647 0.711- 25 1.63 4 1.70
120 0.874 0.263 0.833- 1 1.65 3 1.73
121 0.832 0.649 0.248- 5 1.66 10 1.69
122 0.706 0.855 0.006- 7 1.63 17 1.64
123 0.761 0.469 0.968- 37 1.25
124 0.213 0.961 0.497- 33 1.63 27 1.67
125 0.061 0.375 0.393- 35 1.64 22 1.65
126 0.562 0.923 0.425- 100 1.52 26 1.70
127 0.189 0.803 0.811- 25 1.62 13 1.64
128 0.371 0.869 0.291- 14 1.66 15 1.66
129 0.338 0.396 0.807- 21 1.65 12 1.68
130 0.810 0.937 0.660- 46 1.41 28 1.68
131 0.778 0.184 0.184- 69 1.03 23 1.62
LATTYP: Found a simple cubic cell.
ALAT = 11.3950000000
Lattice vectors:
A1 = ( 11.3950000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 11.3950000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 11.3950000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1479.5955
direct lattice vectors reciprocal lattice vectors
11.395000000 0.000000000 0.000000000 0.087757789 0.000000000 0.000000000
0.000000000 11.395000000 0.000000000 0.000000000 0.087757789 0.000000000
0.000000000 0.000000000 11.395000000 0.000000000 0.000000000 0.087757789
length of vectors
11.395000000 11.395000000 11.395000000 0.087757789 0.087757789 0.087757789
position of ions in fractional coordinates (direct lattice)
0.962428390 0.279803110 0.946802150
0.632274850 0.261269460 0.858147080
0.790755160 0.299797280 0.711224290
0.118601290 0.520811650 0.739694350
0.839355690 0.678655440 0.390862570
0.653556710 0.446674180 0.620616550
0.587843760 0.818806770 0.078049850
0.558531790 0.074263240 0.860323770
0.073178650 0.454204170 0.937323450
0.921891770 0.733723580 0.165486400
0.480961000 0.639466540 0.083614660
0.267367500 0.369313020 0.933519500
0.236027490 0.903690180 0.902591950
0.268928910 0.768719250 0.316488120
0.376445580 0.012530110 0.261441580
0.205800830 0.167986380 0.934430020
0.834124230 0.794084130 0.986894310
0.564657090 0.710072800 0.787151260
0.146938410 0.136610540 0.695193710
0.639518220 0.073772970 0.550449470
0.471810470 0.355004430 0.770786720
0.137190320 0.431374850 0.502533830
0.908274640 0.187140430 0.127143140
0.272588160 0.652363100 0.490986460
0.130977660 0.758449880 0.689239870
0.619777620 0.808240500 0.350846880
0.076258560 0.971059600 0.550206620
0.663782650 0.921736140 0.676467500
0.397411720 0.436565100 0.446000300
0.516201990 0.573185250 0.272253390
0.590926890 0.350431170 0.372714410
0.968601750 0.948091930 0.002492080
0.254831350 0.094662650 0.467201670
0.429920320 0.183086870 0.660978370
0.031713120 0.238685970 0.358286730
0.007293760 0.846370540 0.335564310
0.728281140 0.391538470 0.038687040
0.932630950 0.334905580 0.616444190
0.820616160 0.554330980 0.493075470
0.478683410 0.939715290 0.042036170
0.022159650 0.530293330 0.083234690
0.464738530 0.503534820 0.986808180
0.320779000 0.689876070 0.088056710
0.247558220 0.047417210 0.161192740
0.816471240 0.700642190 0.846731370
0.838832060 0.054051750 0.688582170
0.666066090 0.296583260 0.006765900
0.047559820 0.400921720 0.637212450
0.731587260 0.568921380 0.584371930
0.493452320 0.035701290 0.986844740
0.037625600 0.655119470 0.108152760
0.374539850 0.422304530 0.030309670
0.263521710 0.670753410 0.200534410
0.272646610 0.126323760 0.062833870
0.695193100 0.662886540 0.847713580
0.774558460 0.146575600 0.614978770
0.275294940 0.367780190 0.514860750
0.747698890 0.399037160 0.133226490
0.832165530 0.229639460 0.393100060
0.660462240 0.234870520 0.072278060
0.899273090 0.362530920 0.531456090
0.965405520 0.244596080 0.604658240
0.098586400 0.332006820 0.675807410
0.908956630 0.546293540 0.531758300
0.805402870 0.475594780 0.438727640
0.697776940 0.651540560 0.591655280
0.493653940 0.045763390 0.219074580
0.392971410 0.928241610 0.086037050
0.744022210 0.212434390 0.262810380
0.060773840 0.476272350 0.153925890
0.927934740 0.509172450 0.082221130
0.119992320 0.670873820 0.145228150
0.548665880 0.460174270 0.968955770
0.434687830 0.542527050 0.903640940
0.381656740 0.396149580 0.115504350
0.275449130 0.639523920 0.018561300
0.311654180 0.782174670 0.061535390
0.274740030 0.586275670 0.228172630
0.176524430 0.084465390 0.214860130
0.213880240 0.962195990 0.130906030
0.361670560 0.131405530 0.046281630
0.877689810 0.626323620 0.846809300
0.837271260 0.755254910 0.770148860
0.687562230 0.590792740 0.901593250
0.818931800 0.072447830 0.781038420
0.933460460 0.066834830 0.673898200
0.830052390 0.161528010 0.543166580
0.291349770 0.382795750 0.603398810
0.060548190 0.169412550 0.939696240
0.017303020 0.228327310 0.216154790
0.242406370 0.736227140 0.602540430
0.383586080 0.566305560 0.524832610
0.208499220 0.062953000 0.816222690
0.618320880 0.787662140 0.668455960
0.745768900 0.786107070 0.414431680
0.630033890 0.845967350 0.214546320
0.991649130 0.957968690 0.429792980
0.046957600 0.861258260 0.636412810
0.640614140 0.966146350 0.811305440
0.653666030 0.019578140 0.412648160
0.559637300 0.418396140 0.503760270
0.543610010 0.469827860 0.714686100
0.545794690 0.685965940 0.361088190
0.616203580 0.466838350 0.285848050
0.696958880 0.260576300 0.376432510
0.451747660 0.315987520 0.365300850
0.102704500 0.926853970 0.974885140
0.931487350 0.043862450 0.098062320
0.365198150 0.090832290 0.382467110
0.295356350 0.141372810 0.602879820
0.529702560 0.164498660 0.558588620
0.450274650 0.080559620 0.760603640
0.142201390 0.164348110 0.412829500
0.909270540 0.190998650 0.414567780
0.970870100 0.731049090 0.416211460
0.145530860 0.843360930 0.301722130
0.391793930 0.513355050 0.318207490
0.152855910 0.569086850 0.466928230
0.043641820 0.646728260 0.710975140
0.873516480 0.262632820 0.833269250
0.832188800 0.649127000 0.247949800
0.705568320 0.855292270 0.005509520
0.761124950 0.468740420 0.968026310
0.212775170 0.960909340 0.497065690
0.061009520 0.375028500 0.393209140
0.561717740 0.923336260 0.425100310
0.188895790 0.803306310 0.810677980
0.370806700 0.869482410 0.290681060
0.338202160 0.396447660 0.806625550
0.809764120 0.937469930 0.659630660
0.778386270 0.184447610 0.184492430
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043878894 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.043878894 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.043878894 0.000000000 0.000000000 0.500000000
Length of vectors
0.043878894 0.043878894 0.043878894
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043879 0.000000 0.000000 1.000000
0.000000 0.043879 0.000000 1.000000
0.000000 0.000000 0.043879 1.000000
0.043879 0.043879 0.000000 1.000000
0.000000 0.043879 0.043879 1.000000
0.043879 0.000000 0.043879 1.000000
0.043879 0.043879 0.043879 1.000000
-----------------------------------------------------------------------------
| |
| 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 number of bands has been changed from the values supplied in |
| the INCAR file. This is a result of running the parallel version. |
| The orbitals not found in the WAVECAR file will be initialized with |
| random numbers, which is usually adequate. For correlated |
| calculations, however, you should redo the groundstate calculation. |
| I found NBANDS = 660. Now, NBANDS = 672. |
| |
-----------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 672
number of dos NEDOS = 301 number of ions NIONS = 131
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 175616
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4167
dimension x,y,z NGX = 56 NGY = 56 NGZ = 56
dimension x,y,z NGXF= 112 NGYF= 112 NGZF= 112
support grid NGXF= 112 NGYF= 112 NGZF= 112
ions per type = 36 10 11 31 43
NGX,Y,Z is equivalent to a cutoff of 8.17, 8.17, 8.17 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.34, 16.34, 16.34 a.u.
SYSTEM = optical spectra Si36C10N11O43H31 from jo
POSCAR = optical spectra Si36C10N11O43H31 from jo
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 = T aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.58 18.58 18.58*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 3000; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F 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 = 0.00000 0.00000 0.00000 0.00000
ROPT = 0.00000
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= -0.297E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 12.01 14.00 1.00 16.00
Ionic Valenz
ZVAL = 4.00 4.00 5.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.75 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 528.0000 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; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 53 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 = 0.37E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.29 76.22
Fermi-wavevector in a.u.,A,eV,Ry = 1.161195 2.194340 18.345738 1.348374
Thomas-Fermi vector in A = 2.297770
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T 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
LIBXC = F Libxc
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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
perform sub-space diagonalisation
before 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 408
reciprocal scheme for non local part
use partial core corrections
no Harris-corrections to forces
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 : 1479.60
direct lattice vectors reciprocal lattice vectors
11.395000000 0.000000000 0.000000000 0.087757789 0.000000000 0.000000000
0.000000000 11.395000000 0.000000000 0.000000000 0.087757789 0.000000000
0.000000000 0.000000000 11.395000000 0.000000000 0.000000000 0.087757789
length of vectors
11.395000000 11.395000000 11.395000000 0.087757789 0.087757789 0.087757789
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04387889 0.00000000 0.00000000 0.125
0.00000000 0.04387889 0.00000000 0.125
0.00000000 0.00000000 0.04387889 0.125
0.04387889 0.04387889 0.00000000 0.125
0.00000000 0.04387889 0.04387889 0.125
0.04387889 0.00000000 0.04387889 0.125
0.04387889 0.04387889 0.04387889 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.96242839 0.27980311 0.94680215
0.63227485 0.26126946 0.85814708
0.79075516 0.29979728 0.71122429
0.11860129 0.52081165 0.73969435
0.83935569 0.67865544 0.39086257
0.65355671 0.44667418 0.62061655
0.58784376 0.81880677 0.07804985
0.55853179 0.07426324 0.86032377
0.07317865 0.45420417 0.93732345
0.92189177 0.73372358 0.16548640
0.48096100 0.63946654 0.08361466
0.26736750 0.36931302 0.93351950
0.23602749 0.90369018 0.90259195
0.26892891 0.76871925 0.31648812
0.37644558 0.01253011 0.26144158
0.20580083 0.16798638 0.93443002
0.83412423 0.79408413 0.98689431
0.56465709 0.71007280 0.78715126
0.14693841 0.13661054 0.69519371
0.63951822 0.07377297 0.55044947
0.47181047 0.35500443 0.77078672
0.13719032 0.43137485 0.50253383
0.90827464 0.18714043 0.12714314
0.27258816 0.65236310 0.49098646
0.13097766 0.75844988 0.68923987
0.61977762 0.80824050 0.35084688
0.07625856 0.97105960 0.55020662
0.66378265 0.92173614 0.67646750
0.39741172 0.43656510 0.44600030
0.51620199 0.57318525 0.27225339
0.59092689 0.35043117 0.37271441
0.96860175 0.94809193 0.00249208
0.25483135 0.09466265 0.46720167
0.42992032 0.18308687 0.66097837
0.03171312 0.23868597 0.35828673
0.00729376 0.84637054 0.33556431
0.72828114 0.39153847 0.03868704
0.93263095 0.33490558 0.61644419
0.82061616 0.55433098 0.49307547
0.47868341 0.93971529 0.04203617
0.02215965 0.53029333 0.08323469
0.46473853 0.50353482 0.98680818
0.32077900 0.68987607 0.08805671
0.24755822 0.04741721 0.16119274
0.81647124 0.70064219 0.84673137
0.83883206 0.05405175 0.68858217
0.66606609 0.29658326 0.00676590
0.04755982 0.40092172 0.63721245
0.73158726 0.56892138 0.58437193
0.49345232 0.03570129 0.98684474
0.03762560 0.65511947 0.10815276
0.37453985 0.42230453 0.03030967
0.26352171 0.67075341 0.20053441
0.27264661 0.12632376 0.06283387
0.69519310 0.66288654 0.84771358
0.77455846 0.14657560 0.61497877
0.27529494 0.36778019 0.51486075
0.74769889 0.39903716 0.13322649
0.83216553 0.22963946 0.39310006
0.66046224 0.23487052 0.07227806
0.89927309 0.36253092 0.53145609
0.96540552 0.24459608 0.60465824
0.09858640 0.33200682 0.67580741
0.90895663 0.54629354 0.53175830
0.80540287 0.47559478 0.43872764
0.69777694 0.65154056 0.59165528
0.49365394 0.04576339 0.21907458
0.39297141 0.92824161 0.08603705
0.74402221 0.21243439 0.26281038
0.06077384 0.47627235 0.15392589
0.92793474 0.50917245 0.08222113
0.11999232 0.67087382 0.14522815
0.54866588 0.46017427 0.96895577
0.43468783 0.54252705 0.90364094
0.38165674 0.39614958 0.11550435
0.27544913 0.63952392 0.01856130
0.31165418 0.78217467 0.06153539
0.27474003 0.58627567 0.22817263
0.17652443 0.08446539 0.21486013
0.21388024 0.96219599 0.13090603
0.36167056 0.13140553 0.04628163
0.87768981 0.62632362 0.84680930
0.83727126 0.75525491 0.77014886
0.68756223 0.59079274 0.90159325
0.81893180 0.07244783 0.78103842
0.93346046 0.06683483 0.67389820
0.83005239 0.16152801 0.54316658
0.29134977 0.38279575 0.60339881
0.06054819 0.16941255 0.93969624
0.01730302 0.22832731 0.21615479
0.24240637 0.73622714 0.60254043
0.38358608 0.56630556 0.52483261
0.20849922 0.06295300 0.81622269
0.61832088 0.78766214 0.66845596
0.74576890 0.78610707 0.41443168
0.63003389 0.84596735 0.21454632
0.99164913 0.95796869 0.42979298
0.04695760 0.86125826 0.63641281
0.64061414 0.96614635 0.81130544
0.65366603 0.01957814 0.41264816
0.55963730 0.41839614 0.50376027
0.54361001 0.46982786 0.71468610
0.54579469 0.68596594 0.36108819
0.61620358 0.46683835 0.28584805
0.69695888 0.26057630 0.37643251
0.45174766 0.31598752 0.36530085
0.10270450 0.92685397 0.97488514
0.93148735 0.04386245 0.09806232
0.36519815 0.09083229 0.38246711
0.29535635 0.14137281 0.60287982
0.52970256 0.16449866 0.55858862
0.45027465 0.08055962 0.76060364
0.14220139 0.16434811 0.41282950
0.90927054 0.19099865 0.41456778
0.97087010 0.73104909 0.41621146
0.14553086 0.84336093 0.30172213
0.39179393 0.51335505 0.31820749
0.15285591 0.56908685 0.46692823
0.04364182 0.64672826 0.71097514
0.87351648 0.26263282 0.83326925
0.83218880 0.64912700 0.24794980
0.70556832 0.85529227 0.00550952
0.76112495 0.46874042 0.96802631
0.21277517 0.96090934 0.49706569
0.06100952 0.37502850 0.39320914
0.56171774 0.92333626 0.42510031
0.18889579 0.80330631 0.81067798
0.37080670 0.86948241 0.29068106
0.33820216 0.39644766 0.80662555
0.80976412 0.93746993 0.65963066
0.77838627 0.18444761 0.18449243
position of ions in cartesian coordinates (Angst):
10.96687150 3.18835644 10.78881050
7.20477192 2.97716550 9.77858598
9.01065505 3.41619001 8.10440078
1.35146170 5.93464875 8.42881712
9.56445809 7.73327874 4.45387899
7.44727871 5.08985228 7.07192559
6.69847965 9.33030314 0.88937804
6.36446975 0.84622962 9.80338936
0.83387072 5.17565652 10.68080071
10.50495672 8.36078019 1.88571753
5.48055060 7.28672122 0.95278905
3.04665266 4.20832186 10.63745470
2.68953325 10.29754960 10.28503527
3.06444493 8.75955585 3.60638213
4.28959738 0.14278060 2.97912680
2.34510046 1.91420480 10.64783008
9.50484560 9.04858866 11.24566066
6.43426754 8.09127956 8.96958861
1.67436318 1.55667710 7.92173233
7.28731012 0.84064299 6.27237171
5.37628031 4.04527548 8.78311467
1.56328370 4.91551642 5.72637299
10.34978952 2.13246520 1.44879608
3.10614208 7.43367752 5.59479071
1.49249044 8.64253638 7.85388832
7.06236598 9.20990050 3.99790020
0.86896629 11.06522414 6.26960443
7.56380330 10.50318332 7.70834716
4.52850655 4.97465931 5.08217342
5.88212168 6.53144592 3.10232738
6.73361191 3.99316318 4.24708070
11.03721694 10.80350754 0.02839725
2.90380323 1.07868090 5.32376303
4.89894205 2.08627488 7.53184853
0.36137100 2.71982663 4.08267729
0.08311240 9.64439230 3.82375531
8.29876359 4.46158087 0.44083882
10.62732968 3.81624908 7.02438155
9.35092114 6.31660152 5.61859498
5.45459746 10.70805573 0.47900216
0.25250921 6.04269250 0.94845929
5.29569555 5.73777927 11.24467921
3.65527671 7.86113782 1.00340621
2.82092592 0.54031911 1.83679127
9.30368978 7.98381776 9.64850396
9.55849132 0.61591969 7.84639383
7.58982310 3.37956625 0.07709743
0.54194415 4.56850300 7.26103587
8.33643683 6.48285913 6.65891814
5.62288919 0.40681620 11.24509581
0.42874371 7.46508636 1.23240070
4.26788159 4.81216012 0.34537869
3.00282989 7.64323511 2.28508960
3.10680812 1.43945925 0.71599195
7.92172537 7.55359212 9.65969624
8.82609365 1.67022896 7.00768308
3.13698584 4.19085527 5.86683825
8.52002885 4.54702844 1.51811585
9.48252621 2.61674165 4.47937518
7.52596722 2.67634958 0.82360849
10.24721686 4.13103983 6.05594215
11.00079590 2.78717233 6.89008064
1.12339203 3.78321771 7.70082544
10.35756080 6.22501489 6.05938583
9.17756570 5.41940252 4.99930146
7.95116823 7.42430468 6.74191192
5.62518665 0.52147383 2.49635484
4.47790922 10.57731315 0.98039218
8.47813308 2.42068987 2.99472428
0.69251791 5.42712343 1.75398552
10.57381636 5.80202007 0.93690978
1.36731249 7.64460718 1.65487477
6.25204770 5.24368581 11.04125100
4.95326782 6.18209573 10.29698851
4.34897855 4.51412446 1.31617207
3.13874284 7.28737507 0.21150601
3.55129938 8.91288036 0.70119577
3.13066264 6.68061126 2.60002712
2.01149588 0.96248312 2.44833118
2.43716533 10.96422331 1.49167421
4.12123603 1.49736601 0.52737917
10.00127538 7.13695765 9.64939197
9.54070601 8.60612970 8.77584626
7.83477161 6.73208327 10.27365508
9.33172786 0.82554302 8.89993280
10.63678194 0.76158289 7.67906999
9.45844698 1.84061167 6.18938318
3.31993063 4.36195757 6.87572944
0.68994663 1.93045601 10.70783865
0.19716791 2.60178970 2.46308383
2.76222059 8.38930826 6.86594820
4.37096338 6.45305186 5.98046759
2.37584861 0.71734944 9.30085755
7.04576643 8.97541009 7.61705566
8.49803662 8.95769006 4.72244899
7.17923618 9.63979795 2.44475532
11.29984184 10.91605322 4.89749101
0.53508185 9.81403787 7.25192397
7.29979813 11.00923766 9.24482549
7.44852441 0.22309291 4.70212578
6.37706703 4.76762402 5.74034828
6.19443606 5.35368846 8.14384811
6.21933049 7.81658189 4.11459993
7.02163979 5.31962300 3.25723853
7.94184644 2.96926694 4.28944845
5.14766459 3.60067779 4.16260319
1.17031778 10.56150099 11.10881617
10.61429835 0.49981262 1.11742014
4.16143292 1.03503394 4.35821272
3.36558561 1.61094317 6.86981555
6.03596067 1.87446223 6.36511732
5.13087964 0.91797687 8.66707848
1.62038484 1.87274671 4.70419215
10.36113780 2.17642962 4.72399985
11.06306479 8.33030438 4.74272959
1.65832415 9.61009780 3.43812367
4.46449183 5.84968079 3.62597435
1.74179309 6.48474466 5.32064718
0.49729854 7.36946852 8.10156172
9.95372029 2.99270098 9.49510310
9.48279138 7.39680216 2.82538797
8.03995101 9.74605542 0.06278098
8.67301881 5.34129709 11.03065980
2.42457306 10.94956193 5.66406354
0.69520348 4.27344976 4.48061815
6.40077365 10.52141668 4.84401803
2.15246753 9.15367540 9.23767558
4.22534235 9.90775206 3.31231068
3.85381361 4.51752109 9.19149814
9.22726215 10.68246985 7.51649137
8.86971155 2.10178052 2.10229124
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 26961
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 26910
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 26910
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 26910
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 26780
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 26780
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 26780
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 27016
maximum and minimum number of plane-waves per node : 27016 26780
maximum number of plane-waves: 27016
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 18
IXMIN= -19 IYMIN= -19 IZMIN= -19
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 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 697842. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 125805. kBytes
fftplans : 4147. kBytes
grid : 21653. kBytes
one-center: 402. kBytes
wavefun : 515835. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 37
(NGX =112 NGY =112 NGZ =112)
gives a total of 50653 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 528.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 297 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.156
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
CMBJ = 1.0000
--------------------------------------------
eigenvalue-minimisations : 16128
total energy-change (2. order) : 0.1794100E+05 (-0.2941812E+05)
number of electron 528.0000000 magnetization
augmentation part 528.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -10560.70218622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -624.00169911
PAW double counting = 21512.24611404 -18763.80766689
entropy T*S EENTRO = -0.01246840
eigenvalues EBANDS = 14666.97036565
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 17940.99710982 eV
energy without entropy = 17941.00957821 energy(sigma->0) = 17941.00126595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 20678
total energy-change (2. order) :-0.3663687E+04 (-0.3314095E+04)
number of electron 528.0000000 magnetization
augmentation part 528.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -10560.70218622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -624.00169911
PAW double counting = 21512.24611404 -18763.80766689
entropy T*S EENTRO = 0.01645494
eigenvalues EBANDS = 11003.25431331
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 14277.30998081 eV
energy without entropy = 14277.29352587 energy(sigma->0) = 14277.30449583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 21448
total energy-change (2. order) :-0.3991537E+03 (-0.3665653E+03)
number of electron 528.0000000 magnetization
augmentation part 528.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -10560.70218622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -624.00169911
PAW double counting = 21512.24611404 -18763.80766689
entropy T*S EENTRO = -0.00913782
eigenvalues EBANDS = 10604.12621496
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 13878.15628971 eV
energy without entropy = 13878.16542753 energy(sigma->0) = 13878.15933565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 20622
total energy-change (2. order) :-0.3255331E+02 (-0.3087793E+02)
number of electron 528.0000000 magnetization
augmentation part 528.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -10560.70218622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -624.00169911
PAW double counting = 21512.24611404 -18763.80766689
entropy T*S EENTRO = -0.01551783
eigenvalues EBANDS = 10571.57928933
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 13845.60298406 eV
energy without entropy = 13845.61850189 energy(sigma->0) = 13845.60815667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 21462
total energy-change (2. order) :-0.3563821E+01 (-0.3476875E+01)
number of electron 527.9999978 magnetization
augmentation part 3.1931004 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -10560.70218622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -624.00169911
PAW double counting = 21512.24611404 -18763.80766689
entropy T*S EENTRO = -0.01609734
eigenvalues EBANDS = 10568.01604757
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 13842.03916280 eV
energy without entropy = 13842.05526014 energy(sigma->0) = 13842.04452858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3608635E+04 (-0.1270026E+05)
number of electron 528.0000025 magnetization
augmentation part 30.1779121 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -10676.69391757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -465.27683159
PAW double counting = 103701.01308796 -101328.78281679
entropy T*S EENTRO = 0.06498641
eigenvalues EBANDS = 7292.85653706
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 10233.40461248 eV
energy without entropy = 10233.33962607 energy(sigma->0) = 10233.38295035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5876129E+04 (-0.8471669E+04)
number of electron 528.0000067 magnetization
augmentation part 37.5231105 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -12852.55530242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -582.45037358
PAW double counting = 160925.03429944 -158399.78487304
entropy T*S EENTRO = -0.02684493
eigenvalues EBANDS = 3556.66233542
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 4357.27572299 eV
energy without entropy = 4357.30256792 energy(sigma->0) = 4357.28467130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2319578E+04 (-0.1215125E+04)
number of electron 528.0000065 magnetization
augmentation part 34.8500726 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -11915.39563661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -6.04562006
PAW double counting = 250288.82970888 -247794.76631277
entropy T*S EENTRO = 0.02471107
eigenvalues EBANDS = -245.20206222
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 2037.69788304 eV
energy without entropy = 2037.67317197 energy(sigma->0) = 2037.68964602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
CMBJ = 1.3199
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5096071E+03 (-0.3385296E+03)
number of electron 528.0000056 magnetization
augmentation part 30.6744256 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -12794.27120977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1148.83094134
PAW double counting = 209145.88522497 -206355.20221398
entropy T*S EENTRO = 0.01166638
eigenvalues EBANDS = -1327.48136702
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1528.09073738 eV
energy without entropy = 1528.07907099 energy(sigma->0) = 1528.08684858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2083916E+03 (-0.2036920E+03)
number of electron 528.0000048 magnetization
augmentation part 27.9245287 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -12605.14004755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 831.20921402
PAW double counting = 131716.42313675 -129242.65455524
entropy T*S EENTRO = 0.01164840
eigenvalues EBANDS = -1090.45495874
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1319.69910637 eV
energy without entropy = 1319.68745797 energy(sigma->0) = 1319.69522357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5115263E+02 (-0.9508042E+02)
number of electron 528.0000043 magnetization
augmentation part 26.6460376 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -12676.31501440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 995.64571925
PAW double counting = 102149.48259972 -99679.05206703
entropy T*S EENTRO = 0.01163572
eigenvalues EBANDS = -1231.53106527
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1268.54647142 eV
energy without entropy = 1268.53483570 energy(sigma->0) = 1268.54259285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2206798E+02 (-0.4333215E+02)
number of electron 528.0000040 magnetization
augmentation part 26.2589486 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -12850.36827157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1107.12090301
PAW double counting = 92414.54608301 -89949.25554395
entropy T*S EENTRO = 0.01161958
eigenvalues EBANDS = -1141.74500621
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1290.61445077 eV
energy without entropy = 1290.60283118 energy(sigma->0) = 1290.61057757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3257319E+02 (-0.2023845E+02)
number of electron 528.0000039 magnetization
augmentation part 26.2281528 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13005.76735112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1177.75995292
PAW double counting = 90317.77167187 -87857.01101523
entropy T*S EENTRO = 0.01161176
eigenvalues EBANDS = -1019.88188320
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1323.18764559 eV
energy without entropy = 1323.17603382 energy(sigma->0) = 1323.18377500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2201840E+02 (-0.9678533E+01)
number of electron 528.0000038 magnetization
augmentation part 26.2710198 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13096.48007577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1219.24613401
PAW double counting = 90713.54565057 -88256.52370002
entropy T*S EENTRO = 0.01160649
eigenvalues EBANDS = -944.89822647
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1345.20604484 eV
energy without entropy = 1345.19443835 energy(sigma->0) = 1345.20217601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1180791E+02 (-0.5222564E+01)
number of electron 528.0000038 magnetization
augmentation part 26.3017789 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13136.53899192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1243.37123516
PAW double counting = 91573.02270425 -89119.44591833
entropy T*S EENTRO = 0.01160318
eigenvalues EBANDS = -913.71133234
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1357.01395407 eV
energy without entropy = 1357.00235089 energy(sigma->0) = 1357.01008634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6772077E+01 (-0.3442486E+01)
number of electron 528.0000037 magnetization
augmentation part 26.3173886 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13152.01822260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1258.23641296
PAW double counting = 92237.29210311 -89786.67888862
entropy T*S EENTRO = 0.01160116
eigenvalues EBANDS = -903.36162770
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1363.78603107 eV
energy without entropy = 1363.77442991 energy(sigma->0) = 1363.78216402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5209073E+01 (-0.2884572E+01)
number of electron 528.0000036 magnetization
augmentation part 26.3280848 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13160.51844170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1268.27337633
PAW double counting = 92609.57263378 -90161.14638207
entropy T*S EENTRO = 0.01159992
eigenvalues EBANDS = -897.50233382
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1368.99510444 eV
energy without entropy = 1368.98350452 energy(sigma->0) = 1368.99123780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4759747E+01 (-0.2558880E+01)
number of electron 528.0000036 magnetization
augmentation part 26.3401826 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13169.41268272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1275.53205208
PAW double counting = 92767.41809928 -90320.36259671
entropy T*S EENTRO = 0.01159913
eigenvalues EBANDS = -889.73627129
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1373.75485132 eV
energy without entropy = 1373.74325219 energy(sigma->0) = 1373.75098495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4875343E+01 (-0.3350353E+01)
number of electron 528.0000035 magnetization
augmentation part 26.3549125 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13180.11698099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1280.98662201
PAW double counting = 92802.49205408 -90356.15875295
entropy T*S EENTRO = 0.01159856
eigenvalues EBANDS = -878.88899801
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1378.63019402 eV
energy without entropy = 1378.61859546 energy(sigma->0) = 1378.62632784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4829031E+01 (-0.2424768E+01)
number of electron 528.0000035 magnetization
augmentation part 26.3678856 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13192.52050046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1285.20231318
PAW double counting = 92795.24299492 -90349.17578802
entropy T*S EENTRO = 0.01159815
eigenvalues EBANDS = -865.60604434
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1383.45922459 eV
energy without entropy = 1383.44762645 energy(sigma->0) = 1383.45535854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3772402E+01 (-0.1526317E+01)
number of electron 528.0000035 magnetization
augmentation part 26.3791133 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13204.29667634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1288.56749867
PAW double counting = 92764.47548484 -90318.43154085
entropy T*S EENTRO = 0.01159785
eigenvalues EBANDS = -853.39938910
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1387.23162612 eV
energy without entropy = 1387.22002826 energy(sigma->0) = 1387.22776017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3348397E+01 (-0.1352610E+01)
number of electron 528.0000035 magnetization
augmentation part 26.3895613 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13214.53645201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1291.17668802
PAW double counting = 92730.64165293 -90284.48848365
entropy T*S EENTRO = 0.01159767
eigenvalues EBANDS = -842.52963050
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1390.58002340 eV
energy without entropy = 1390.56842573 energy(sigma->0) = 1390.57615751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3152175E+01 (-0.1130922E+01)
number of electron 528.0000034 magnetization
augmentation part 26.3985623 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13223.78395253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1293.23392682
PAW double counting = 92704.05888942 -90257.73441413
entropy T*S EENTRO = 0.01159755
eigenvalues EBANDS = -832.35849920
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1393.73219881 eV
energy without entropy = 1393.72060126 energy(sigma->0) = 1393.72833296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2559190E+01 (-0.1971780E+01)
number of electron 528.0000034 magnetization
augmentation part 26.4080485 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13231.93856442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1294.87639820
PAW double counting = 92682.34316550 -90235.80808703
entropy T*S EENTRO = 0.01159747
eigenvalues EBANDS = -823.49777133
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1396.29138923 eV
energy without entropy = 1396.27979176 energy(sigma->0) = 1396.28752340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2529101E+01 (-0.1122890E+01)
number of electron 528.0000034 magnetization
augmentation part 26.4152690 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13239.41211194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1296.14059915
PAW double counting = 92677.45989514 -90230.70730147
entropy T*S EENTRO = 0.01159743
eigenvalues EBANDS = -814.97683906
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1398.82049005 eV
energy without entropy = 1398.80889262 energy(sigma->0) = 1398.81662424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1866063E+01 (-0.8250171E+00)
number of electron 528.0000034 magnetization
augmentation part 26.4208281 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13245.61424275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1297.20874480
PAW double counting = 92673.96880335 -90227.03835648
entropy T*S EENTRO = 0.01159740
eigenvalues EBANDS = -808.15464421
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1400.68655290 eV
energy without entropy = 1400.67495550 energy(sigma->0) = 1400.68268710
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1577509E+01 (-0.1425190E+01)
number of electron 528.0000034 magnetization
augmentation part 26.4260210 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13250.96253181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1298.11785918
PAW double counting = 92671.08655953 -90223.98042798
entropy T*S EENTRO = 0.01159738
eigenvalues EBANDS = -802.31364562
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1402.26406145 eV
energy without entropy = 1402.25246407 energy(sigma->0) = 1402.26019566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1574066E+01 (-0.4612416E+00)
number of electron 528.0000034 magnetization
augmentation part 26.4301757 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13255.92273458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1298.83286754
PAW double counting = 92670.90094702 -90223.62804197
entropy T*S EENTRO = 0.01159737
eigenvalues EBANDS = -796.66115875
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1403.83812740 eV
energy without entropy = 1403.82653003 energy(sigma->0) = 1403.83426161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1189916E+01 (-0.7301400E+00)
number of electron 528.0000034 magnetization
augmentation part 26.4338610 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13260.24367342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1299.45407861
PAW double counting = 92672.49363377 -90225.07398697
entropy T*S EENTRO = 0.01159736
eigenvalues EBANDS = -791.91825678
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1405.02804334 eV
energy without entropy = 1405.01644598 energy(sigma->0) = 1405.02417756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1192288E+01 (-0.4975599E+00)
number of electron 528.0000034 magnetization
augmentation part 26.4371466 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13264.08266761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1299.98162627
PAW double counting = 92678.25912131 -90230.70683726
entropy T*S EENTRO = 0.01159735
eigenvalues EBANDS = -787.54715925
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1406.22033158 eV
energy without entropy = 1406.20873423 energy(sigma->0) = 1406.21646579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9121482E+00 (-0.4524920E+00)
number of electron 528.0000034 magnetization
augmentation part 26.4399950 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13267.47489217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1300.42012805
PAW double counting = 92679.02017938 -90231.36654209
entropy T*S EENTRO = 0.01159733
eigenvalues EBANDS = -783.78264154
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1407.13247973 eV
energy without entropy = 1407.12088240 energy(sigma->0) = 1407.12861395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8031708E+00 (-0.5157791E+00)
number of electron 528.0000034 magnetization
augmentation part 26.4419643 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13270.50335906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1300.78324049
PAW double counting = 92681.43942057 -90233.69340629
entropy T*S EENTRO = 0.01159733
eigenvalues EBANDS = -780.40649324
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1407.93565056 eV
energy without entropy = 1407.92405323 energy(sigma->0) = 1407.93178478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7205564E+00 (-0.5328770E+00)
number of electron 528.0000034 magnetization
augmentation part 26.4436112 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13273.22289320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1301.06247752
PAW double counting = 92685.82250165 -90237.98059757
entropy T*S EENTRO = 0.01159733
eigenvalues EBANDS = -777.34152958
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1408.65620691 eV
energy without entropy = 1408.64460958 energy(sigma->0) = 1408.65234113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6815862E+00 (-0.3074030E+00)
number of electron 528.0000034 magnetization
augmentation part 26.4449016 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13275.69200791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1301.29339071
PAW double counting = 92691.70191734 -90243.77152469
entropy T*S EENTRO = 0.01159733
eigenvalues EBANDS = -774.51023047
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1409.33779306 eV
energy without entropy = 1409.32619573 energy(sigma->0) = 1409.33392728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5164323E+00 (-0.3827885E+00)
number of electron 528.0000034 magnetization
augmentation part 26.4464920 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13277.85761277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1301.49462344
PAW double counting = 92695.73104058 -90247.72599439
entropy T*S EENTRO = 0.01159733
eigenvalues EBANDS = -772.10407960
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1409.85422535 eV
energy without entropy = 1409.84262802 energy(sigma->0) = 1409.85035957
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5542733E+00 (-0.1774823E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4474004 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13279.97309231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1301.67987592
PAW double counting = 92703.44771478 -90255.36644379
entropy T*S EENTRO = 0.01159731
eigenvalues EBANDS = -769.69580409
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1410.40849860 eV
energy without entropy = 1410.39690129 energy(sigma->0) = 1410.40463283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4101151E+00 (-0.4171351E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4484592 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13281.65460510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1301.85523761
PAW double counting = 92710.47415036 -90262.32815159
entropy T*S EENTRO = 0.01159730
eigenvalues EBANDS = -767.84426564
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1410.81861371 eV
energy without entropy = 1410.80701641 energy(sigma->0) = 1410.81474794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3950944E+00 (-0.3845726E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4490021 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13283.16261799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.01072616
PAW double counting = 92716.59883652 -90268.39230855
entropy T*S EENTRO = 0.01159728
eigenvalues EBANDS = -766.15717605
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1411.21370813 eV
energy without entropy = 1411.20211085 energy(sigma->0) = 1411.20984237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3738446E+00 (-0.2626099E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4496852 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13284.32509336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.15213061
PAW double counting = 92719.98551259 -90271.73386463
entropy T*S EENTRO = 0.01159726
eigenvalues EBANDS = -764.80738057
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1411.58755269 eV
energy without entropy = 1411.57595542 energy(sigma->0) = 1411.58368693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3493485E+00 (-0.1898991E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4499372 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13285.57624048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.26692458
PAW double counting = 92727.60095381 -90279.29796530
entropy T*S EENTRO = 0.01159725
eigenvalues EBANDS = -763.37301941
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1411.93690121 eV
energy without entropy = 1411.92530396 energy(sigma->0) = 1411.93303546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2176439E+00 (-0.1840987E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4502108 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13286.58415018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.35626882
PAW double counting = 92732.80181941 -90284.45550454
entropy T*S EENTRO = 0.01159723
eigenvalues EBANDS = -762.28013641
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1412.15454511 eV
energy without entropy = 1412.14294787 energy(sigma->0) = 1412.15067936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2298652E+00 (-0.9860682E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4520836 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13287.53861172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.43944709
PAW double counting = 92736.85473922 -90288.46959364
entropy T*S EENTRO = 0.01159722
eigenvalues EBANDS = -761.21781863
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1412.38441032 eV
energy without entropy = 1412.37281309 energy(sigma->0) = 1412.38054458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3657316E+00 (-0.2979382E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4532360 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13288.80850263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.51469652
PAW double counting = 92745.20548172 -90296.78024272
entropy T*S EENTRO = 0.01159721
eigenvalues EBANDS = -759.69753891
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1412.75014196 eV
energy without entropy = 1412.73854475 energy(sigma->0) = 1412.74627623
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2078830E+00 (-0.3028389E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4542411 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13289.72889776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.59143572
PAW double counting = 92749.39338248 -90300.94401000
entropy T*S EENTRO = 0.01159720
eigenvalues EBANDS = -758.67013348
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1412.95802492 eV
energy without entropy = 1412.94642772 energy(sigma->0) = 1412.95415919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2265116E+00 (-0.2363245E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4548895 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13290.56455800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.66442028
PAW double counting = 92752.27371438 -90303.79856558
entropy T*S EENTRO = 0.01159719
eigenvalues EBANDS = -757.70672255
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1413.18453649 eV
energy without entropy = 1413.17293930 energy(sigma->0) = 1413.18067076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1874116E+00 (-0.2410336E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4558098 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13291.26680014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.72924219
PAW double counting = 92755.21114600 -90306.71210722
entropy T*S EENTRO = 0.01159718
eigenvalues EBANDS = -756.90578069
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1413.37194808 eV
energy without entropy = 1413.36035090 energy(sigma->0) = 1413.36808235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2136194E+00 (-0.1372775E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4555612 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13292.05463288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.79076862
PAW double counting = 92758.65846091 -90310.13430232
entropy T*S EENTRO = 0.01159717
eigenvalues EBANDS = -755.99097474
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1413.58556752 eV
energy without entropy = 1413.57397035 energy(sigma->0) = 1413.58170180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9587426E-01 (-0.1808300E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4555905 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13292.42520131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.84294351
PAW double counting = 92758.55458995 -90310.01497419
entropy T*S EENTRO = 0.01159717
eigenvalues EBANDS = -755.59216410
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1413.68144179 eV
energy without entropy = 1413.66984462 energy(sigma->0) = 1413.67757607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1025031E+00 (-0.2962885E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4565213 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13292.83759960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.88783227
PAW double counting = 92760.53434755 -90311.97938246
entropy T*S EENTRO = 0.01159716
eigenvalues EBANDS = -755.13750078
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1413.78394491 eV
energy without entropy = 1413.77234774 energy(sigma->0) = 1413.78007919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1956193E+00 (-0.4381069E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4576938 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13293.47271106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.94307313
PAW double counting = 92763.84414230 -90315.26917405
entropy T*S EENTRO = 0.01159716
eigenvalues EBANDS = -754.38201400
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1413.97956424 eV
energy without entropy = 1413.96796708 energy(sigma->0) = 1413.97569852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2321761E+00 (-0.1281220E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4576331 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13294.14661667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.97987881
PAW double counting = 92767.52152477 -90318.92510826
entropy T*S EENTRO = 0.01159716
eigenvalues EBANDS = -753.53418625
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1414.21174032 eV
energy without entropy = 1414.20014316 energy(sigma->0) = 1414.20787460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7867895E-01 (-0.1963421E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4576527 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13294.47910070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.02044249
PAW double counting = 92768.57235797 -90319.96469016
entropy T*S EENTRO = 0.01159715
eigenvalues EBANDS = -753.17483824
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1414.29041927 eV
energy without entropy = 1414.27882212 energy(sigma->0) = 1414.28655355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6721849E-01 (-0.1956548E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4579053 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13294.81081746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.05945261
PAW double counting = 92769.89556085 -90321.27564333
entropy T*S EENTRO = 0.01159715
eigenvalues EBANDS = -752.82716282
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1414.35763776 eV
energy without entropy = 1414.34604061 energy(sigma->0) = 1414.35377204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9589355E-01 (-0.1534744E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4580164 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13295.15093711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.09548517
PAW double counting = 92771.61796620 -90322.98588471
entropy T*S EENTRO = 0.01159715
eigenvalues EBANDS = -752.43934615
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1414.45353131 eV
energy without entropy = 1414.44193417 energy(sigma->0) = 1414.44966560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8196012E-01 (-0.3206070E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4589372 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13295.40995387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.11896088
PAW double counting = 92773.06447325 -90324.42094589
entropy T*S EENTRO = 0.01159715
eigenvalues EBANDS = -752.13329084
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1414.53549143 eV
energy without entropy = 1414.52389429 energy(sigma->0) = 1414.53162572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1116685E+00 (-0.1301510E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4591801 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13295.84908001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.14831067
PAW double counting = 92776.63619485 -90327.97707016
entropy T*S EENTRO = 0.01159715
eigenvalues EBANDS = -751.62744337
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1414.64715989 eV
energy without entropy = 1414.63556274 energy(sigma->0) = 1414.64329417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7462994E-01 (-0.2594325E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4598294 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13296.11596014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.17796476
PAW double counting = 92777.93266731 -90329.26140430
entropy T*S EENTRO = 0.01159715
eigenvalues EBANDS = -751.32772569
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1414.72178983 eV
energy without entropy = 1414.71019268 energy(sigma->0) = 1414.71792411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9313805E-01 (-0.3366422E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4604324 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13296.44262186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.21411420
PAW double counting = 92778.95013760 -90330.26949599
entropy T*S EENTRO = 0.01159714
eigenvalues EBANDS = -750.95345397
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1414.81492788 eV
energy without entropy = 1414.80333074 energy(sigma->0) = 1414.81106217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1455343E+00 (-0.1605690E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4602894 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13296.88515861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.23747235
PAW double counting = 92780.70950549 -90332.01565148
entropy T*S EENTRO = 0.01159714
eigenvalues EBANDS = -750.40195350
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1414.96046215 eV
energy without entropy = 1414.94886501 energy(sigma->0) = 1414.95659643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5569923E-01 (-0.2479595E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4600499 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13297.12413914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.25000075
PAW double counting = 92783.53705002 -90334.83645121
entropy T*S EENTRO = 0.01159713
eigenvalues EBANDS = -750.12654694
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1415.01616137 eV
energy without entropy = 1415.00456424 energy(sigma->0) = 1415.01229566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6598746E-01 (-0.1475556E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4599401 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13297.35072852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.25250054
PAW double counting = 92785.72098189 -90337.01300848
entropy T*S EENTRO = 0.01159713
eigenvalues EBANDS = -749.84384448
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1415.08214883 eV
energy without entropy = 1415.07055170 energy(sigma->0) = 1415.07828312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5449513E-01 (-0.1231578E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4598643 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13297.55038567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.26069992
PAW double counting = 92786.59338042 -90337.88022680
entropy T*S EENTRO = 0.01159713
eigenvalues EBANDS = -749.60307180
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1415.13664396 eV
energy without entropy = 1415.12504683 energy(sigma->0) = 1415.13277825
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3788150E-01 (-0.1022042E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4595289 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13297.75892697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.26860277
PAW double counting = 92788.83755405 -90340.11674886
entropy T*S EENTRO = 0.01159713
eigenvalues EBANDS = -749.37220342
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1415.17452546 eV
energy without entropy = 1415.16292833 energy(sigma->0) = 1415.17065975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1969343E-02 (-0.1150142E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4593049 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13297.83865390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.28110691
PAW double counting = 92789.88247598 -90341.15849611
entropy T*S EENTRO = 0.01159713
eigenvalues EBANDS = -749.30618596
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1415.17649481 eV
energy without entropy = 1415.16489767 energy(sigma->0) = 1415.17262909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1778822E-01 (-0.3364615E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4601195 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13297.92372989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.29791069
PAW double counting = 92790.70590442 -90341.97734200
entropy T*S EENTRO = 0.01159713
eigenvalues EBANDS = -749.22470810
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1415.19428302 eV
energy without entropy = 1415.18268589 energy(sigma->0) = 1415.19041731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1616575E+00 (-0.1175805E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4602537 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13298.35651045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.31089579
PAW double counting = 92792.90786717 -90344.16434901
entropy T*S EENTRO = 0.01159713
eigenvalues EBANDS = -748.65821083
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1415.35594055 eV
energy without entropy = 1415.34434342 energy(sigma->0) = 1415.35207484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5140727E-01 (-0.2720048E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4611298 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13298.57911793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.32775317
PAW double counting = 92794.47730683 -90345.72668100
entropy T*S EENTRO = 0.01159713
eigenvalues EBANDS = -748.40816113
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1415.40734782 eV
energy without entropy = 1415.39575070 energy(sigma->0) = 1415.40348211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1089090E+00 (-0.1803560E+01)
number of electron 528.0000033 magnetization
augmentation part 26.4626834 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13299.02763771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.34991499
PAW double counting = 92796.54260562 -90347.77884151
entropy T*S EENTRO = 0.01159712
eigenvalues EBANDS = -747.88603247
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1415.51625681 eV
energy without entropy = 1415.50465968 energy(sigma->0) = 1415.51239110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2176160E+00 (-0.1655067E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4634226 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13299.57724995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.32826977
PAW double counting = 92800.11804273 -90351.35200209
entropy T*S EENTRO = 0.01159713
eigenvalues EBANDS = -747.09943548
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1415.73387285 eV
energy without entropy = 1415.72227572 energy(sigma->0) = 1415.73000714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1210651E+00 (-0.2965646E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4633370 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13299.94812844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.33488911
PAW double counting = 92802.00832829 -90353.23772424
entropy T*S EENTRO = 0.01159713
eigenvalues EBANDS = -746.61867461
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1415.85493798 eV
energy without entropy = 1415.84334086 energy(sigma->0) = 1415.85107228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2016454E-01 (-0.1534850E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4631508 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13300.09145936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.34517732
PAW double counting = 92804.55263729 -90355.78097096
entropy T*S EENTRO = 0.01159713
eigenvalues EBANDS = -746.46652965
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1415.87510253 eV
energy without entropy = 1415.86350540 energy(sigma->0) = 1415.87123682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2903600E-02 (-0.1044299E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4627031 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13300.20912561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.35948954
PAW double counting = 92806.73006935 -90357.95540627
entropy T*S EENTRO = 0.01159712
eigenvalues EBANDS = -746.36907596
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1415.87219893 eV
energy without entropy = 1415.86060181 energy(sigma->0) = 1415.86833322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5059060E-02 (-0.1783649E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4630075 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13300.26198612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.37182683
PAW double counting = 92809.51112926 -90360.73226905
entropy T*S EENTRO = 0.01159712
eigenvalues EBANDS = -746.33780893
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1415.86713987 eV
energy without entropy = 1415.85554275 energy(sigma->0) = 1415.86327416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5274749E-01 (-0.4605969E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4636166 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13300.53059739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.39196583
PAW double counting = 92812.86660293 -90364.07768730
entropy T*S EENTRO = 0.01159711
eigenvalues EBANDS = -746.04664458
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1415.91988736 eV
energy without entropy = 1415.90829025 energy(sigma->0) = 1415.91602166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8658994E-01 (-0.6959847E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4647720 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13300.91147794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.41403791
PAW double counting = 92816.75707340 -90367.95427346
entropy T*S EENTRO = 0.01159710
eigenvalues EBANDS = -745.61513047
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.00647730 eV
energy without entropy = 1415.99488020 energy(sigma->0) = 1416.00261160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1403534E+00 (-0.2484807E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4653453 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13301.42518906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.43101741
PAW double counting = 92819.97546803 -90371.15968242
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -744.99103112
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.14683070 eV
energy without entropy = 1416.13523360 energy(sigma->0) = 1416.14296500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6929851E-01 (-0.1311969E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4652995 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13301.72573002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.44912350
PAW double counting = 92821.76507710 -90372.93866296
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -744.64992625
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.21612921 eV
energy without entropy = 1416.20453211 energy(sigma->0) = 1416.21226351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8777049E-02 (-0.1176242E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4645609 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13301.83198718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.46549029
PAW double counting = 92822.61587648 -90373.78501717
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -744.55570401
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.22490625 eV
energy without entropy = 1416.21330916 energy(sigma->0) = 1416.22104056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4587569E-01 (-0.2002902E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4644806 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13301.69397916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.47611447
PAW double counting = 92823.01789065 -90374.18801309
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -744.74923015
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.17903056 eV
energy without entropy = 1416.16743347 energy(sigma->0) = 1416.17516487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4543959E-01 (-0.1244298E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4639633 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13301.77719063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.49651266
PAW double counting = 92824.82939972 -90375.99627170
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -744.64422774
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.22447016 eV
energy without entropy = 1416.21287306 energy(sigma->0) = 1416.22060446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1356381E-01 (-0.1249095E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4635349 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13301.70719540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.50767539
PAW double counting = 92825.21786064 -90376.38483940
entropy T*S EENTRO = 0.01159710
eigenvalues EBANDS = -744.73884274
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.21090634 eV
energy without entropy = 1416.19930925 energy(sigma->0) = 1416.20704064
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6229800E-02 (-0.3081770E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4642578 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13301.66412673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.51956947
PAW double counting = 92825.81732301 -90376.98039162
entropy T*S EENTRO = 0.01159710
eigenvalues EBANDS = -744.79148585
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.21713614 eV
energy without entropy = 1416.20553905 energy(sigma->0) = 1416.21327044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9406639E-01 (-0.1127167E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4640778 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13301.97650335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.52990351
PAW double counting = 92829.60663285 -90380.75957167
entropy T*S EENTRO = 0.01159710
eigenvalues EBANDS = -744.40550667
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.31120253 eV
energy without entropy = 1416.29960543 energy(sigma->0) = 1416.30733683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2859131E-02 (-0.1369960E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4639057 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13302.01832871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.54389974
PAW double counting = 92832.76192830 -90383.91097871
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -744.38442507
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.30834340 eV
energy without entropy = 1416.29674630 energy(sigma->0) = 1416.30447770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1762561E-01 (-0.2685377E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4644824 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13301.98820460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.55464012
PAW double counting = 92833.07087350 -90384.22148613
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -744.44135295
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.29071779 eV
energy without entropy = 1416.27912069 energy(sigma->0) = 1416.28685209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3931989E-01 (-0.1111877E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4645301 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13302.17319148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.56336690
PAW double counting = 92832.55031167 -90383.69931552
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -744.22738175
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.33003767 eV
energy without entropy = 1416.31844058 energy(sigma->0) = 1416.32617198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1084915E-01 (-0.3838035E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4652151 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13302.21607158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.58025291
PAW double counting = 92831.80844748 -90382.95652791
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -744.19146192
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.34088683 eV
energy without entropy = 1416.32928974 energy(sigma->0) = 1416.33702113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7092345E-01 (-0.1508651E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4651174 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13302.40839419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.58604964
PAW double counting = 92831.76758767 -90382.91457839
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -743.93510229
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.41181028 eV
energy without entropy = 1416.40021319 energy(sigma->0) = 1416.40794458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2822424E-01 (-0.1361650E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4648980 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13302.42068799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.59650422
PAW double counting = 92832.86532283 -90384.01273995
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -743.90461243
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.44003451 eV
energy without entropy = 1416.42843743 energy(sigma->0) = 1416.43616882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5455150E-02 (-0.1779383E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4649850 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13302.38931474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.60494449
PAW double counting = 92832.63060821 -90383.78118375
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -743.94672269
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.43457936 eV
energy without entropy = 1416.42298227 energy(sigma->0) = 1416.43071367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3069369E-01 (-0.2925746E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4657556 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13302.49526133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.61176294
PAW double counting = 92831.97806354 -90383.12725881
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -743.81828114
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.46527305 eV
energy without entropy = 1416.45367596 energy(sigma->0) = 1416.46140736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1549395E+00 (-0.2699067E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4661561 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13302.88910789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.63034281
PAW double counting = 92831.94928978 -90383.08615542
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -743.30040457
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.62021255 eV
energy without entropy = 1416.60861546 energy(sigma->0) = 1416.61634686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7941888E-01 (-0.1475459E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4658498 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13303.17471564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.65059696
PAW double counting = 92832.09900558 -90383.22968301
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -742.96182030
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.69963143 eV
energy without entropy = 1416.68803434 energy(sigma->0) = 1416.69576574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8415355E-02 (-0.8942035E-01)
number of electron 528.0000033 magnetization
augmentation part 26.4650863 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13303.21242204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.66235258
PAW double counting = 92832.11611145 -90383.24656198
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -742.94451178
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.69121608 eV
energy without entropy = 1416.67961899 energy(sigma->0) = 1416.68735038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6094702E-01 (-0.1637467E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4651688 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13303.07063464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.67007683
PAW double counting = 92831.00836766 -90382.13778340
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -743.15600523
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.63026906 eV
energy without entropy = 1416.61867197 energy(sigma->0) = 1416.62640337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3496588E-01 (-0.1437372E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4647556 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13303.16739373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.68025034
PAW double counting = 92830.66958946 -90381.79085305
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -743.04260593
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.66523494 eV
energy without entropy = 1416.65363786 energy(sigma->0) = 1416.66136924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2537429E-01 (-0.1177873E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4645475 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13303.12605189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.68933830
PAW double counting = 92828.98758156 -90380.10535553
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -743.12189963
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.63986064 eV
energy without entropy = 1416.62826356 energy(sigma->0) = 1416.63599495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1801847E-01 (-0.1532152E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4644665 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13303.09702504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.69676370
PAW double counting = 92828.95721300 -90380.07288895
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -743.17846836
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.62184218 eV
energy without entropy = 1416.61024510 energy(sigma->0) = 1416.61797648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6472107E-04 (-0.7874795E-01)
number of electron 528.0000033 magnetization
augmentation part 26.4639745 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13303.09809469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.70153542
PAW double counting = 92830.22446285 -90381.33515852
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -743.18708599
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.62190690 eV
energy without entropy = 1416.61030982 energy(sigma->0) = 1416.61804120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4034079E-01 (-0.2039195E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4641085 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13302.96292501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.70472252
PAW double counting = 92830.06604060 -90381.17810033
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -743.36441951
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.58156611 eV
energy without entropy = 1416.56996903 energy(sigma->0) = 1416.57770042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2186175E-01 (-0.1098223E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4641880 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13303.02097983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.71851262
PAW double counting = 92827.65993326 -90378.76907885
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -743.30120718
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.60342786 eV
energy without entropy = 1416.59183078 energy(sigma->0) = 1416.59956217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9177099E-02 (-0.3159862E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4648463 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13302.98176373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.73264725
PAW double counting = 92826.40992954 -90377.52069778
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -743.36211236
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.59425076 eV
energy without entropy = 1416.58265367 energy(sigma->0) = 1416.59038506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7317326E-01 (-0.1261313E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4650896 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13303.16727861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.74146276
PAW double counting = 92828.44691974 -90379.54931967
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -743.12060804
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.66742402 eV
energy without entropy = 1416.65582693 energy(sigma->0) = 1416.66355832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2690925E-01 (-0.2751017E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4656168 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13303.29953259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.74835113
PAW double counting = 92829.48236744 -90380.57986804
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -742.97323251
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.69433327 eV
energy without entropy = 1416.68273618 energy(sigma->0) = 1416.69046757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1085886E+00 (-0.7508535E-01)
number of electron 528.0000033 magnetization
augmentation part 26.4649795 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13303.59445272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.76373094
PAW double counting = 92830.14251893 -90381.23114388
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -742.59397920
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.80292191 eV
energy without entropy = 1416.79132481 energy(sigma->0) = 1416.79905621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 106) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3781545E-01 (-0.1876142E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4649223 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13303.50084269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.77042172
PAW double counting = 92830.56347444 -90381.65285352
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -742.73134134
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.76510645 eV
energy without entropy = 1416.75350937 energy(sigma->0) = 1416.76124076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 107) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4123738E-02 (-0.1107256E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4644082 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13303.54972654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.76976256
PAW double counting = 92831.31444321 -90382.40264200
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -742.67885488
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.76923019 eV
energy without entropy = 1416.75763310 energy(sigma->0) = 1416.76536450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 108) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5408293E-01 (-0.9794253E-01)
number of electron 528.0000033 magnetization
augmentation part 26.4642061 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13303.40877758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.77419480
PAW double counting = 92831.01631220 -90382.10691405
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -742.87591595
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.71514727 eV
energy without entropy = 1416.70355018 energy(sigma->0) = 1416.71128157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 109) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1906291E-01 (-0.1805568E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4645231 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13303.35843078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.77877339
PAW double counting = 92828.89694249 -90379.98724371
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -742.95020487
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.69608436 eV
energy without entropy = 1416.68448727 energy(sigma->0) = 1416.69221866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 110) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4189284E-01 (-0.2298964E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4646904 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13303.47652421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.79024154
PAW double counting = 92829.71670717 -90380.80057663
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -742.80811853
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.73797719 eV
energy without entropy = 1416.72638011 energy(sigma->0) = 1416.73411150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 111) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1105556E-02 (-0.2189804E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4647721 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13303.49387120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.78984878
PAW double counting = 92830.54280537 -90381.62832591
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -742.78983324
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.73687164 eV
energy without entropy = 1416.72527455 energy(sigma->0) = 1416.73300594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 112) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3796630E-01 (-0.1480650E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4648224 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13303.51789870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.79588710
PAW double counting = 92831.99323360 -90383.07974895
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -742.73288296
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.77483793 eV
energy without entropy = 1416.76324085 energy(sigma->0) = 1416.77097224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 113) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6881789E-02 (-0.2601570E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4651357 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13303.54634599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.80339164
PAW double counting = 92833.44427888 -90384.53409083
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -742.70176181
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.78171972 eV
energy without entropy = 1416.77012264 energy(sigma->0) = 1416.77785403
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 114) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6101965E-01 (-0.1957837E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4658156 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13303.74260247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.80857600
PAW double counting = 92835.79551787 -90386.88576698
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -742.44923288
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.84273937 eV
energy without entropy = 1416.83114228 energy(sigma->0) = 1416.83887367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 115) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5838947E-01 (-0.1120285E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4660222 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13304.02360931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.80933014
PAW double counting = 92836.85886189 -90387.94666517
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -742.11303654
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.90112884 eV
energy without entropy = 1416.88953176 energy(sigma->0) = 1416.89726314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 116) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9400671E-02 (-0.2133235E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4661734 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13304.15576268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.81360269
PAW double counting = 92837.33260777 -90388.41950992
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -741.97665619
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.91052951 eV
energy without entropy = 1416.89893243 energy(sigma->0) = 1416.90666381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 117) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1765349E-01 (-0.1809960E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4665090 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13304.28135145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.81764308
PAW double counting = 92838.03880686 -90389.11906780
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -741.84409553
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.92818300 eV
energy without entropy = 1416.91658591 energy(sigma->0) = 1416.92431730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 118) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3410005E-01 (-0.1777348E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4668483 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13304.44064427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.82165215
PAW double counting = 92839.38911993 -90390.46538887
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -741.65870373
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.96228305 eV
energy without entropy = 1416.95068596 energy(sigma->0) = 1416.95841735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 119) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3464475E-01 (-0.1728487E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4669152 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13304.59339479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.82842318
PAW double counting = 92841.24584819 -90392.31598728
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -741.48420935
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.99692780 eV
energy without entropy = 1416.98533072 energy(sigma->0) = 1416.99306211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 120) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1380805E-02 (-0.8374836E-01)
number of electron 528.0000033 magnetization
augmentation part 26.4663917 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13304.66996256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.83029201
PAW double counting = 92841.20305884 -90392.27031325
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -741.41101427
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.99830861 eV
energy without entropy = 1416.98671153 energy(sigma->0) = 1416.99444291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 121) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5969940E-01 (-0.2256496E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4661890 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13304.48085651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.83205705
PAW double counting = 92840.76377889 -90391.83629900
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -741.65631906
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.93860920 eV
energy without entropy = 1416.92701211 energy(sigma->0) = 1416.93474351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 122) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5421220E-02 (-0.5748913E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4666421 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13304.42974969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.82788856
PAW double counting = 92840.91081868 -90391.98100284
entropy T*S EENTRO = 0.01159710
eigenvalues EBANDS = -741.71101458
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1416.93318798 eV
energy without entropy = 1416.92159089 energy(sigma->0) = 1416.92932228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 123) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9066323E-01 (-0.9655786E-01)
number of electron 528.0000033 magnetization
augmentation part 26.4668912 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13304.67989930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.84257644
PAW double counting = 92844.71960406 -90395.78096927
entropy T*S EENTRO = 0.01159710
eigenvalues EBANDS = -741.39370857
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1417.02385121 eV
energy without entropy = 1417.01225411 energy(sigma->0) = 1417.01998551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 124) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2903463E-01 (-0.1156666E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4665546 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13304.81697403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.85404670
PAW double counting = 92845.38419883 -90396.44307582
entropy T*S EENTRO = 0.01159710
eigenvalues EBANDS = -741.24155771
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1417.05288583 eV
energy without entropy = 1417.04128873 energy(sigma->0) = 1417.04902013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 125) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3667218E-02 (-0.2559777E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4670713 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13304.80253693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.87091976
PAW double counting = 92845.32513807 -90396.38407256
entropy T*S EENTRO = 0.01159710
eigenvalues EBANDS = -741.27647759
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1417.04921862 eV
energy without entropy = 1417.03762151 energy(sigma->0) = 1417.04535292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 126) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1222816E+00 (-0.1085399E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4669187 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13305.12662968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.88550804
PAW double counting = 92846.49193291 -90397.54396277
entropy T*S EENTRO = 0.01159710
eigenvalues EBANDS = -740.85159613
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1417.17150023 eV
energy without entropy = 1417.15990313 energy(sigma->0) = 1417.16763453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 127) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1290734E-01 (-0.2345054E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4674118 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13305.19798150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.89692841
PAW double counting = 92845.97762188 -90397.02721333
entropy T*S EENTRO = 0.01159710
eigenvalues EBANDS = -740.78119575
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1417.18440757 eV
energy without entropy = 1417.17281046 energy(sigma->0) = 1417.18054187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 128) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5065358E-01 (-0.1721637E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4673713 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13305.43024870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.90846665
PAW double counting = 92846.28531218 -90397.32978555
entropy T*S EENTRO = 0.01159710
eigenvalues EBANDS = -740.51493129
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1417.23506115 eV
energy without entropy = 1417.22346405 energy(sigma->0) = 1417.23119545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 129) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3588118E-02 (-0.1813810E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4674562 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13305.42246401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.92497651
PAW double counting = 92846.24321529 -90397.29021634
entropy T*S EENTRO = 0.01159710
eigenvalues EBANDS = -740.53311004
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1417.23864926 eV
energy without entropy = 1417.22705216 energy(sigma->0) = 1417.23478356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 130) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4379771E-01 (-0.1517159E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4674859 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13305.54850764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.93586451
PAW double counting = 92846.16400198 -90397.20803121
entropy T*S EENTRO = 0.01159710
eigenvalues EBANDS = -740.37712852
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1417.28244698 eV
energy without entropy = 1417.27084988 energy(sigma->0) = 1417.27858128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 131) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1741965E-01 (-0.2339268E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4678792 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13305.62549251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.95042584
PAW double counting = 92845.03995611 -90396.08289454
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -740.29837613
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1417.29986663 eV
energy without entropy = 1417.28826953 energy(sigma->0) = 1417.29600093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 132) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3716223E-01 (-0.2217238E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4682439 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13305.83331694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.95824846
PAW double counting = 92845.84734130 -90396.89279062
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -740.05870119
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1417.33702885 eV
energy without entropy = 1417.32543176 energy(sigma->0) = 1417.33316316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 133) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5757975E-01 (-0.9383179E-01)
number of electron 528.0000033 magnetization
augmentation part 26.4675723 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13306.07039524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.95720585
PAW double counting = 92846.05348053 -90397.09314257
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -739.76878782
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1417.39460860 eV
energy without entropy = 1417.38301151 energy(sigma->0) = 1417.39074291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 134) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5079755E-01 (-0.3436249E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4677664 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13305.94020978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.95516874
PAW double counting = 92846.00181750 -90397.04651032
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -739.94270294
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1417.34381105 eV
energy without entropy = 1417.33221396 energy(sigma->0) = 1417.33994535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 135) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4756732E-01 (-0.1031115E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4675278 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13306.04754245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.95578356
PAW double counting = 92848.06617055 -90399.11127681
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -739.78800431
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1417.39137837 eV
energy without entropy = 1417.37978128 energy(sigma->0) = 1417.38751268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 136) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2080752E-01 (-0.1596801E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4675263 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13305.97559376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.96178704
PAW double counting = 92847.24587742 -90398.29412346
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -739.88362423
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1417.37057085 eV
energy without entropy = 1417.35897376 energy(sigma->0) = 1417.36670516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 137) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9925596E-02 (-0.9222596E-01)
number of electron 528.0000033 magnetization
augmentation part 26.4666217 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13306.00027856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.96741374
PAW double counting = 92847.56891948 -90398.61593434
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -739.85587171
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1417.38049645 eV
energy without entropy = 1417.36889936 energy(sigma->0) = 1417.37663075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 138) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1074049E+00 (-0.4240480E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4676318 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13305.68459078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.95881433
PAW double counting = 92848.10025291 -90399.15348976
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -740.26414303
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1417.27309152 eV
energy without entropy = 1417.26149442 energy(sigma->0) = 1417.26922582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 139) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1222355E+00 (-0.2712261E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4679015 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13306.02832159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.96196040
PAW double counting = 92851.94640348 -90402.98866268
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -739.81230045
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1417.39532701 eV
energy without entropy = 1417.38372992 energy(sigma->0) = 1417.39146131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 140) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7203912E-01 (-0.4796224E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4690845 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13306.17932986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.96925711
PAW double counting = 92853.73457452 -90404.77070172
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -739.60268177
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1417.46736613 eV
energy without entropy = 1417.45576903 energy(sigma->0) = 1417.46350043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 141) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1290320E+00 (-0.1384884E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4692640 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13306.59598384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.97825901
PAW double counting = 92855.36582275 -90406.39180270
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -739.07614496
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1417.59639810 eV
energy without entropy = 1417.58480101 energy(sigma->0) = 1417.59253240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 142) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2514117E-01 (-0.3997377E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4698149 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13306.74282257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1303.99522033
PAW double counting = 92855.88743311 -90406.90902154
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -738.92551791
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1417.62153927 eV
energy without entropy = 1417.60994218 energy(sigma->0) = 1417.61767357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 143) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7308771E-01 (-0.9229744E-01)
number of electron 528.0000033 magnetization
augmentation part 26.4695786 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13307.01189961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.01066662
PAW double counting = 92856.38582150 -90407.40717995
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -738.59902944
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1417.69462697 eV
energy without entropy = 1417.68302988 energy(sigma->0) = 1417.69076128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 144) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9903012E-02 (-0.1609318E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4693404 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13307.01006495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.01515434
PAW double counting = 92854.72113076 -90405.74555257
entropy T*S EENTRO = 0.01159710
eigenvalues EBANDS = -738.61219147
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1417.68472396 eV
energy without entropy = 1417.67312686 energy(sigma->0) = 1417.68085826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 145) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9223743E-02 (-0.1393816E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4692444 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13307.01537521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.02619321
PAW double counting = 92854.75394700 -90405.77909376
entropy T*S EENTRO = 0.01159711
eigenvalues EBANDS = -738.60797139
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1417.69394770 eV
energy without entropy = 1417.68235060 energy(sigma->0) = 1417.69008200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 146) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1130554E-01 (-0.8019232E-01)
number of electron 528.0000033 magnetization
augmentation part 26.4683268 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13307.07573148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.02962783
PAW double counting = 92853.56943863 -90404.59031658
entropy T*S EENTRO = 0.01159711
eigenvalues EBANDS = -738.54401301
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1417.70525324 eV
energy without entropy = 1417.69365614 energy(sigma->0) = 1417.70138754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 147) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9400005E-01 (-0.3367751E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4690926 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13306.82408830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.02444695
PAW double counting = 92853.04498473 -90404.06817761
entropy T*S EENTRO = 0.01159710
eigenvalues EBANDS = -738.88216044
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1417.61125319 eV
energy without entropy = 1417.59965609 energy(sigma->0) = 1417.60738749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 148) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8418818E-01 (-0.1609821E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4696369 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13307.06855995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.02706774
PAW double counting = 92854.05590547 -90405.07002031
entropy T*S EENTRO = 0.01159710
eigenvalues EBANDS = -738.56519943
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1417.69544137 eV
energy without entropy = 1417.68384427 energy(sigma->0) = 1417.69157567
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 149) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8281090E-01 (-0.5699183E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4703501 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13307.28324546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.03542880
PAW double counting = 92855.19818742 -90406.20490977
entropy T*S EENTRO = 0.01159710
eigenvalues EBANDS = -738.28345656
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1417.77825227 eV
energy without entropy = 1417.76665517 energy(sigma->0) = 1417.77438657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 150) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9295524E-01 (-0.4182180E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4704995 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13307.55682101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.04155419
PAW double counting = 92857.08971179 -90408.08886139
entropy T*S EENTRO = 0.01159710
eigenvalues EBANDS = -737.93062392
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1417.87120751 eV
energy without entropy = 1417.85961041 energy(sigma->0) = 1417.86734181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 151) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3240539E-01 (-0.1779226E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4704861 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13307.66457070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.04086016
PAW double counting = 92857.72034170 -90408.72352938
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -737.78573674
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1417.90361290 eV
energy without entropy = 1417.89201581 energy(sigma->0) = 1417.89974721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 152) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2556775E-01 (-0.2184639E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4705754 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13307.79967815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.04674359
PAW double counting = 92857.68755389 -90408.69099872
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -737.63068781
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1417.92918066 eV
energy without entropy = 1417.91758356 energy(sigma->0) = 1417.92531496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 153) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1954732E-01 (-0.1546629E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4700284 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13307.98221919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.05542089
PAW double counting = 92859.43457242 -90410.44004935
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -737.43524465
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1417.94872797 eV
energy without entropy = 1417.93713088 energy(sigma->0) = 1417.94486228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 154) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1230987E-01 (-0.1515707E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4698164 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13307.96845008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.05409442
PAW double counting = 92859.43778112 -90410.44619593
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -737.45705928
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1417.93641810 eV
energy without entropy = 1417.92482101 energy(sigma->0) = 1417.93255240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 155) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6665045E-02 (-0.4156796E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4700535 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13307.98811201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.05916548
PAW double counting = 92860.36089690 -90411.37197405
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -737.43314102
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1417.94308315 eV
energy without entropy = 1417.93148605 energy(sigma->0) = 1417.93921745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 156) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7562409E-01 (-0.1008230E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4695017 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13308.20586776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.05380656
PAW double counting = 92862.16649440 -90413.17399769
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -737.13797612
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.01870723 eV
energy without entropy = 1418.00711014 energy(sigma->0) = 1418.01484154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 157) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4187245E-01 (-0.1143483E+01)
number of electron 528.0000033 magnetization
augmentation part 26.4708866 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13308.13627533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.04719163
PAW double counting = 92862.34740742 -90413.35650205
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -737.24123473
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1417.97683479 eV
energy without entropy = 1417.96523770 energy(sigma->0) = 1417.97296909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 158) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1431349E+00 (-0.1734803E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4713446 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13308.62136104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.03859102
PAW double counting = 92861.84509525 -90412.83582268
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -736.62278072
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.11996966 eV
energy without entropy = 1418.10837257 energy(sigma->0) = 1418.11610397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 159) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5315084E-01 (-0.2186808E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4713386 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13308.81813001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.03401585
PAW double counting = 92859.84800967 -90410.83249970
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -736.37452314
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.17312051 eV
energy without entropy = 1418.16152342 energy(sigma->0) = 1418.16925481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 160) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1231895E-01 (-0.1068804E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4705471 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13308.88577671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.04115039
PAW double counting = 92859.11576158 -90410.09956349
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -736.32701806
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.16080156 eV
energy without entropy = 1418.14920447 energy(sigma->0) = 1418.15693586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 161) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1002941E+00 (-0.1693047E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4700189 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13308.66010823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.04138059
PAW double counting = 92857.83599841 -90408.83024450
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -736.64276664
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.06050746 eV
energy without entropy = 1418.04891037 energy(sigma->0) = 1418.05664176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 162) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3478744E-01 (-0.1955571E+00)
number of electron 528.0000032 magnetization
augmentation part 26.4695202 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13308.46668345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.03654880
PAW double counting = 92856.07925553 -90407.07766509
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -736.86198362
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.02572002 eV
energy without entropy = 1418.01412294 energy(sigma->0) = 1418.02185433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 163) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1700964E-01 (-0.1645578E+00)
number of electron 528.0000032 magnetization
augmentation part 26.4693448 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13308.30016124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.03868296
PAW double counting = 92856.91621402 -90407.91697792
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -737.04529530
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.00871038 eV
energy without entropy = 1417.99711329 energy(sigma->0) = 1418.00484468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 164) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9048373E-02 (-0.1613648E+00)
number of electron 528.0000032 magnetization
augmentation part 26.4696068 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13308.28770844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.04752515
PAW double counting = 92859.05100044 -90410.05191666
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -737.05738958
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.01775875 eV
energy without entropy = 1418.00616166 energy(sigma->0) = 1418.01389305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 165) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1216717E-01 (-0.2876612E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4696263 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13308.43137074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.04660419
PAW double counting = 92859.91238319 -90410.90835657
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -736.90558200
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.02992592 eV
energy without entropy = 1418.01832882 energy(sigma->0) = 1418.02606022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 166) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1573577E-02 (-0.9865832E-01)
number of electron 528.0000032 magnetization
augmentation part 26.4693305 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13308.51324258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.04729322
PAW double counting = 92859.93099144 -90410.92364661
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -736.82614382
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.03149949 eV
energy without entropy = 1418.01990240 energy(sigma->0) = 1418.02763380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 167) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3545216E-01 (-0.2952433E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4699428 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13308.43736757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.04927046
PAW double counting = 92861.27718225 -90412.27107597
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -736.93820968
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1417.99604733 eV
energy without entropy = 1417.98445024 energy(sigma->0) = 1417.99218164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 168) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7501303E-01 (-0.1133777E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4693366 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13308.62705420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.05845983
PAW double counting = 92863.36720968 -90414.35820973
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -736.68559306
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.07106037 eV
energy without entropy = 1418.05946328 energy(sigma->0) = 1418.06719467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 169) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3852851E-01 (-0.1093486E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4689006 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13308.48806274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.05622174
PAW double counting = 92864.99152261 -90415.98500632
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -736.85839127
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.03253186 eV
energy without entropy = 1418.02093477 energy(sigma->0) = 1418.02866616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 170) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4163429E-01 (-0.5024708E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4702031 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13308.39305930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.05665713
PAW double counting = 92865.30857011 -90416.30387651
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -736.99364172
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1417.99089757 eV
energy without entropy = 1417.97930048 energy(sigma->0) = 1417.98703187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 171) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1278258E+00 (-0.1215298E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4702381 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13308.80633533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.06357945
PAW double counting = 92867.51795229 -90418.50291538
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -736.46980549
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.11872339 eV
energy without entropy = 1418.10712631 energy(sigma->0) = 1418.11485770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 172) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6553424E-02 (-0.1796781E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4703272 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13308.76272345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.07457131
PAW double counting = 92868.35446154 -90419.33972510
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -736.53066218
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.11216997 eV
energy without entropy = 1418.10057289 energy(sigma->0) = 1418.10830428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 173) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1136759E-01 (-0.1014168E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4697074 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13308.76705190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.08845769
PAW double counting = 92869.11549262 -90420.10312763
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -736.52648106
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.12353756 eV
energy without entropy = 1418.11194048 energy(sigma->0) = 1418.11967187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 174) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8159964E-01 (-0.1541387E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4698173 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13308.51009351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.09221509
PAW double counting = 92870.10015479 -90421.09640013
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -736.86018616
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.04193792 eV
energy without entropy = 1418.03034084 energy(sigma->0) = 1418.03807223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 175) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2326642E-01 (-0.1287971E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4697263 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13308.46579664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.09433483
PAW double counting = 92870.56594136 -90421.56669403
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -736.92536185
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.01867149 eV
energy without entropy = 1418.00707442 energy(sigma->0) = 1418.01480580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 176) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1692038E-02 (-0.3067319E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4708001 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13308.41242598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.10111588
PAW double counting = 92871.46781982 -90422.46737285
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -736.98502118
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.02036353 eV
energy without entropy = 1418.00876645 energy(sigma->0) = 1418.01649784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 177) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1176451E+00 (-0.7896837E-01)
number of electron 528.0000033 magnetization
augmentation part 26.4702481 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13308.76281246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.11458417
PAW double counting = 92874.18608080 -90425.17420644
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -736.54188528
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.13800864 eV
energy without entropy = 1418.12641155 energy(sigma->0) = 1418.13414294
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 178) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6208353E-01 (-0.2221155E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4701156 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13308.56215283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.11904253
PAW double counting = 92874.51867368 -90425.51232989
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -736.80355624
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.07592510 eV
energy without entropy = 1418.06432801 energy(sigma->0) = 1418.07205941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 179) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7703617E-05 (-0.1962617E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4706076 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13308.52713891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.11570116
PAW double counting = 92873.41514109 -90424.40606654
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -736.83796724
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.07591740 eV
energy without entropy = 1418.06432031 energy(sigma->0) = 1418.07205170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 180) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4494116E-01 (-0.2128701E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4712472 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13308.67397967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.11978583
PAW double counting = 92873.27685858 -90424.26116496
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -736.65688907
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.12085855 eV
energy without entropy = 1418.10926146 energy(sigma->0) = 1418.11699286
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 181) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7287453E-01 (-0.5255598E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4711111 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13308.93853448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.13160390
PAW double counting = 92874.71093925 -90425.68960327
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -736.33692016
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.19373308 eV
energy without entropy = 1418.18213599 energy(sigma->0) = 1418.18986738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 182) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4985535E-01 (-0.2432297E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4720300 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13309.11431152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.13264878
PAW double counting = 92875.35522221 -90426.32303975
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -736.12317913
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.24358844 eV
energy without entropy = 1418.23199135 energy(sigma->0) = 1418.23972274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 183) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1312142E+00 (-0.2384032E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4724561 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13309.55760080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.14411421
PAW double counting = 92876.52420047 -90427.48071587
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -735.57144325
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.37480260 eV
energy without entropy = 1418.36320551 energy(sigma->0) = 1418.37093691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 184) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1028964E+00 (-0.4157463E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4726404 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13309.83780049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.16537720
PAW double counting = 92876.33030645 -90427.27564984
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -735.22078211
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.47769904 eV
energy without entropy = 1418.46610195 energy(sigma->0) = 1418.47383334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 185) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7330317E-01 (-0.8952212E-01)
number of electron 528.0000033 magnetization
augmentation part 26.4716043 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13310.06138071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.16952189
PAW double counting = 92876.85040782 -90427.79457504
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -734.92921960
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.55100221 eV
energy without entropy = 1418.53940512 energy(sigma->0) = 1418.54713651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 186) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8210250E-01 (-0.7683804E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4719259 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13309.86480406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.16910238
PAW double counting = 92874.89399328 -90425.84485086
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -735.20078888
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.46889970 eV
energy without entropy = 1418.45730261 energy(sigma->0) = 1418.46503400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 187) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3364147E-01 (-0.2872633E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4722728 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13310.07875081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.17002020
PAW double counting = 92875.85963105 -90426.81043206
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -734.95417506
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.50254117 eV
energy without entropy = 1418.49094408 energy(sigma->0) = 1418.49867547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 188) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3643616E-01 (-0.1729548E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4723238 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13310.22070475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.16581655
PAW double counting = 92875.73285964 -90426.68368105
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -734.77156091
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.53897733 eV
energy without entropy = 1418.52738024 energy(sigma->0) = 1418.53511163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 189) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3737185E-01 (-0.1604459E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4717032 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13310.30460552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.16920586
PAW double counting = 92875.48885060 -90426.43579919
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -734.65755041
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.57634918 eV
energy without entropy = 1418.56475210 energy(sigma->0) = 1418.57248349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 190) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3702882E-01 (-0.4293758E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4723315 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13310.10896089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.16614920
PAW double counting = 92874.28806223 -90425.23926724
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -734.88291078
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.53932036 eV
energy without entropy = 1418.52772328 energy(sigma->0) = 1418.53545467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 191) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9931592E-01 (-0.1533805E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4722825 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13310.36412184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.16714468
PAW double counting = 92873.46706425 -90424.40888723
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -734.53881142
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.63863629 eV
energy without entropy = 1418.62703921 energy(sigma->0) = 1418.63477059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 192) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1537100E-02 (-0.9699206E-01)
number of electron 528.0000033 magnetization
augmentation part 26.4716169 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13310.36832342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.16561223
PAW double counting = 92873.48161779 -90424.42318344
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -734.53487181
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.63709919 eV
energy without entropy = 1418.62550211 energy(sigma->0) = 1418.63323349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 193) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7418549E-01 (-0.1968037E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4720205 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13310.18509333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.16713817
PAW double counting = 92872.47015470 -90423.41607140
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -734.78946228
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.56291370 eV
energy without entropy = 1418.55131662 energy(sigma->0) = 1418.55904801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 194) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5014477E-01 (-0.1420683E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4718793 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13310.37330443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.17359472
PAW double counting = 92874.23059602 -90425.17304520
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -734.56103048
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.61305846 eV
energy without entropy = 1418.60146139 energy(sigma->0) = 1418.60919277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 195) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1579123E-01 (-0.2763809E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4715065 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13310.36372928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.17162268
PAW double counting = 92874.40312838 -90425.34470775
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -734.58529462
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.59726724 eV
energy without entropy = 1418.58567016 energy(sigma->0) = 1418.59340154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 196) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9161285E-02 (-0.1205704E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4710447 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13310.27322750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.17025388
PAW double counting = 92875.22995942 -90426.17513291
entropy T*S EENTRO = 0.01159707
eigenvalues EBANDS = -734.66167220
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.60642852 eV
energy without entropy = 1418.59483145 energy(sigma->0) = 1418.60256283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 197) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3057866E-01 (-0.3804027E+00)
number of electron 528.0000032 magnetization
augmentation part 26.4723359 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13310.19109207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.17166645
PAW double counting = 92876.07466274 -90427.02163209
entropy T*S EENTRO = 0.01159707
eigenvalues EBANDS = -734.77400301
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.57584986 eV
energy without entropy = 1418.56425279 energy(sigma->0) = 1418.57198417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 198) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1362083E+00 (-0.1583658E+00)
number of electron 528.0000032 magnetization
augmentation part 26.4730927 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13310.64460876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.16584171
PAW double counting = 92876.92402715 -90427.85796348
entropy T*S EENTRO = 0.01159707
eigenvalues EBANDS = -734.19148629
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.71205816 eV
energy without entropy = 1418.70046109 energy(sigma->0) = 1418.70819247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 199) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8875500E-01 (-0.5652627E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4733324 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13310.92446718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.17322959
PAW double counting = 92878.33265254 -90429.25894248
entropy T*S EENTRO = 0.01159707
eigenvalues EBANDS = -733.83790712
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.80081316 eV
energy without entropy = 1418.78921609 energy(sigma->0) = 1418.79694747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 200) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4813740E-02 (-0.1821164E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4736349 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13311.04764192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.16797240
PAW double counting = 92878.22907424 -90429.15161797
entropy T*S EENTRO = 0.01159707
eigenvalues EBANDS = -733.70840768
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.80562690 eV
energy without entropy = 1418.79402983 energy(sigma->0) = 1418.80176121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 201) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2633939E-02 (-0.1184174E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4736256 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13311.10452681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.16412355
PAW double counting = 92877.31862943 -90428.24060659
entropy T*S EENTRO = 0.01159707
eigenvalues EBANDS = -733.65087445
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.80299297 eV
energy without entropy = 1418.79139589 energy(sigma->0) = 1418.79912727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 202) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3299016E-01 (-0.1657426E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4736934 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13311.05326784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.16104265
PAW double counting = 92876.20302862 -90427.12643390
entropy T*S EENTRO = 0.01159707
eigenvalues EBANDS = -733.73061456
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.77000280 eV
energy without entropy = 1418.75840573 energy(sigma->0) = 1418.76613711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 203) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2845174E-04 (-0.2457319E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4736434 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13311.06154572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.15912896
PAW double counting = 92876.32608262 -90427.25060872
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -733.71927371
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.77003125 eV
energy without entropy = 1418.75843418 energy(sigma->0) = 1418.76616556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 204) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6724363E-02 (-0.4086456E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4746267 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13311.04762939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.15784981
PAW double counting = 92877.38625109 -90428.31280841
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -733.73660404
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.76330689 eV
energy without entropy = 1418.75170981 energy(sigma->0) = 1418.75944120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 205) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8426211E-01 (-0.1728027E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4750613 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13311.33693989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.16164858
PAW double counting = 92877.28410923 -90428.20015066
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -733.37734609
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.84756900 eV
energy without entropy = 1418.83597191 energy(sigma->0) = 1418.84370330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 206) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4219393E-01 (-0.3977954E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4756338 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13311.48855632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.16679480
PAW double counting = 92877.17149610 -90428.08389981
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -733.19231968
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.88976293 eV
energy without entropy = 1418.87816584 energy(sigma->0) = 1418.88589723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 207) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9926609E-01 (-0.6700650E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4768361 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13311.72863576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.17887734
PAW double counting = 92878.65679512 -90429.56123394
entropy T*S EENTRO = 0.01159707
eigenvalues EBANDS = -732.87302158
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.98902902 eV
energy without entropy = 1418.97743195 energy(sigma->0) = 1418.98516333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 208) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1640652E+00 (-0.1897367E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4767793 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13312.24729558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.19109794
PAW double counting = 92878.89802786 -90429.79218741
entropy T*S EENTRO = 0.01159706
eigenvalues EBANDS = -732.21279641
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1419.15309422 eV
energy without entropy = 1419.14149716 energy(sigma->0) = 1419.14922854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 209) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4827256E-02 (-0.2722688E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4769655 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13312.33735467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.19702715
PAW double counting = 92879.54943958 -90430.44426052
entropy T*S EENTRO = 0.01159706
eigenvalues EBANDS = -732.12317789
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1419.15792148 eV
energy without entropy = 1419.14632442 energy(sigma->0) = 1419.15405579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 210) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2981204E-01 (-0.1360224E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4763858 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13312.51305462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.20516746
PAW double counting = 92883.12320383 -90434.01610569
entropy T*S EENTRO = 0.01159705
eigenvalues EBANDS = -731.92772528
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1419.18773352 eV
energy without entropy = 1419.17613647 energy(sigma->0) = 1419.18386784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 211) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4604396E-01 (-0.2361543E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4757827 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13312.41783273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.21600291
PAW double counting = 92883.79557623 -90434.69332592
entropy T*S EENTRO = 0.01159705
eigenvalues EBANDS = -732.07497874
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1419.14168956 eV
energy without entropy = 1419.13009251 energy(sigma->0) = 1419.13782388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 212) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6774312E-03 (-0.1586851E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4748886 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13312.27322794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.21932236
PAW double counting = 92885.22594142 -90436.12552452
entropy T*S EENTRO = 0.01159705
eigenvalues EBANDS = -732.22174699
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1419.14101213 eV
energy without entropy = 1419.12941508 energy(sigma->0) = 1419.13714645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 213) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7926123E-01 (-0.1815211E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4744771 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13311.98156963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.21493730
PAW double counting = 92883.91557314 -90434.82131888
entropy T*S EENTRO = 0.01159705
eigenvalues EBANDS = -732.58211884
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1419.06175090 eV
energy without entropy = 1419.05015384 energy(sigma->0) = 1419.05788521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 214) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6247868E-01 (-0.2264470E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4749797 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13311.79613015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.20756989
PAW double counting = 92883.33772360 -90434.24324097
entropy T*S EENTRO = 0.01159706
eigenvalues EBANDS = -732.82289796
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1418.99927222 eV
energy without entropy = 1418.98767516 energy(sigma->0) = 1418.99540653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 215) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4450163E-01 (-0.2773277E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4755410 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13311.94336975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.22282290
PAW double counting = 92884.14894695 -90435.04950754
entropy T*S EENTRO = 0.01159706
eigenvalues EBANDS = -732.65136653
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1419.04377384 eV
energy without entropy = 1419.03217678 energy(sigma->0) = 1419.03990816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 216) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2608587E-01 (-0.2297631E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4757129 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13312.06399284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.23121546
PAW double counting = 92886.01630560 -90436.90978400
entropy T*S EENTRO = 0.01159706
eigenvalues EBANDS = -732.52013232
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1419.06985971 eV
energy without entropy = 1419.05826265 energy(sigma->0) = 1419.06599402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 217) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1748841E-02 (-0.1242214E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4755009 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13312.05725874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.22897169
PAW double counting = 92888.70960613 -90439.60354904
entropy T*S EENTRO = 0.01159706
eigenvalues EBANDS = -732.52240931
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1419.07160855 eV
energy without entropy = 1419.06001149 energy(sigma->0) = 1419.06774286
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 218) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2668977E-01 (-0.1434799E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4755252 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13311.96816434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.22533959
PAW double counting = 92889.90642151 -90440.80362057
entropy T*S EENTRO = 0.01159706
eigenvalues EBANDS = -732.63130522
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1419.04491878 eV
energy without entropy = 1419.03332171 energy(sigma->0) = 1419.04105309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 219) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6652784E-03 (-0.1543418E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4759784 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13311.96982158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.22886819
PAW double counting = 92889.63430129 -90440.53244156
entropy T*S EENTRO = 0.01159706
eigenvalues EBANDS = -732.63290066
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1419.04425350 eV
energy without entropy = 1419.03265643 energy(sigma->0) = 1419.04038781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 220) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3920725E-01 (-0.3837565E+00)
number of electron 528.0000033 magnetization
augmentation part 26.4763930 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.31061831
Ewald energy TEWEN = -16003.02513918
-Hartree energ DENC = -13312.10726368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.23482050
PAW double counting = 92889.57032934 -90440.46427068
entropy T*S EENTRO = 0.01159707
eigenvalues EBANDS = -732.46640254
atomic energy EATOM = 27065.01917163
---------------------------------------------------
free energy TOTEN = 1419.08346074 eV
energy without entropy = 1419.07186368 energy(sigma->0) = 1419.07959505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 221) ---------------------------------------
CMBJ = 2.0000