vasp.6.1.1 19Jun20 (build Jun 25 2020 01:26:52) complex
MD_VERSION_INFO: Compiled 2020-06-25T08:26:52-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/std from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2022.01.18 22:56:27
running on 28 total cores
distrk: each k-point on 28 cores, 1 groups
distr: one band on NCORE= 1 cores, 28 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE F 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 = 4 - approx SQRT(number of cores). |
| 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!!!! |
| 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 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 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 F 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
-----------------------------------------------------------------------------
| |
| ----> 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 N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: Si48N64 F atom CPU *28 (VASP)
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.054 0.429 0.819- 89 2.09 67 2.21
2 0.571 0.625 0.819- 90 2.09 65 2.21
3 0.375 0.946 0.819- 91 2.09 66 2.21
4 0.013 0.418 0.655- 92 1.96 102 2.01 70 2.05
5 0.582 0.595 0.655- 93 1.96 103 2.01 68 2.05
6 0.405 0.987 0.655- 94 1.96 101 2.01 69 2.05
7 0.012 0.417 0.499- 95 1.96 105 2.00 73 2.06
8 0.583 0.595 0.499- 96 1.96 106 2.00 71 2.06
9 0.405 0.988 0.499- 97 1.96 104 2.00 72 2.06
10 0.006 0.411 0.343- 98 1.97 108 2.01 76 2.05
11 0.589 0.595 0.343- 99 1.97 109 2.01 74 2.05
12 0.405 0.994 0.343- 100 1.97 107 2.01 75 2.05
13 0.422 0.026 0.733- 101 1.98 91 2.03 78 2.07
14 0.974 0.396 0.733- 102 1.98 89 2.03 79 2.07
15 0.604 0.578 0.733- 103 1.98 90 2.03 77 2.07
16 0.417 0.012 0.577- 104 1.96 94 2.01 81 2.06
17 0.988 0.405 0.577- 105 1.96 92 2.01 82 2.06
18 0.595 0.583 0.577- 106 1.96 93 2.01 80 2.06
19 0.416 0.011 0.421- 107 1.96 97 2.01 84 2.05
20 0.989 0.405 0.421- 108 1.96 95 2.01 85 2.05
21 0.595 0.584 0.421- 109 1.96 96 2.01 83 2.05
22 0.381 0.985 0.262- 100 2.05 110 2.07 87 2.16
23 0.015 0.395 0.262- 98 2.05 111 2.07 88 2.16
24 0.605 0.619 0.262- 99 2.05 112 2.07 86 2.16
25 1.000 0.000 0.685- 57 1.66 62 1.67
26 1.000 0.000 0.515- 58 1.69 63 1.75 71 2.02 73 2.02 72 2.02
27 0.000 0.000 0.346- 59 1.64 64 1.65 76 1.95 74 1.95 75 1.95
28 0.000 0.000 0.174-
29 0.000 0.000 0.769- 57 1.69 61 1.74
30 1.000 0.000 0.601- 62 1.66 58 1.71 82 2.17 81 2.17 80 2.17
31 1.000 0.000 0.429- 59 1.67 63 1.67 85 1.97 84 1.97 83 1.97
32 0.000 0.000 0.262- 64 1.66 60 1.72 87 2.04 86 2.04 88 2.04
33 0.643 0.976 0.779- 79 2.01 65 2.11 91 2.20 89 2.23
34 0.024 0.667 0.779- 77 2.01 66 2.11 89 2.20 90 2.23
35 0.333 0.357 0.779- 78 2.01 67 2.11 90 2.20 91 2.23
36 0.590 0.969 0.612- 68 1.98 82 2.02 92 2.10 94 2.18
37 0.031 0.621 0.612- 69 1.98 80 2.02 93 2.10 92 2.18
38 0.379 0.410 0.612- 70 1.98 81 2.02 94 2.10 93 2.18
39 0.591 0.971 0.455- 71 1.98 85 2.03 95 2.09 97 2.19
40 0.029 0.620 0.455- 72 1.98 83 2.03 96 2.09 95 2.19
41 0.380 0.409 0.455- 73 1.98 84 2.03 97 2.09 96 2.19
42 0.613 0.983 0.296- 74 1.96 88 2.02 98 2.09 100 2.13
43 0.017 0.629 0.296- 75 1.96 86 2.02 99 2.09 98 2.13
44 0.371 0.387 0.296- 76 1.96 87 2.02 100 2.09 99 2.13
45 0.969 0.596 0.691- 77 1.99 69 2.00 101 2.13 102 2.18
46 0.404 0.372 0.691- 78 1.99 70 2.00 102 2.13 103 2.18
47 0.628 0.031 0.691- 79 1.99 68 2.00 103 2.13 101 2.18
48 0.970 0.590 0.533- 80 1.99 72 2.05 104 2.09 105 2.19
49 0.410 0.379 0.533- 81 1.99 73 2.05 105 2.09 106 2.19
50 0.621 0.030 0.533- 82 1.99 71 2.05 106 2.09 104 2.19
51 0.973 0.593 0.376- 83 1.96 75 2.02 107 2.09 108 2.17
52 0.407 0.380 0.376- 84 1.96 76 2.02 108 2.09 109 2.17
53 0.620 0.027 0.376- 85 1.96 74 2.02 109 2.09 107 2.17
54 0.021 0.703 0.204- 86 2.06 110 2.17 111 2.17
55 0.297 0.318 0.204- 87 2.06 111 2.17 112 2.17
56 0.682 0.979 0.204- 88 2.06 112 2.17 110 2.17
57 0.000 1.000 0.726- 25 1.66 29 1.69 77 1.97 78 1.97 79 1.97
58 0.000 1.000 0.558- 26 1.69 30 1.71 80 1.99 81 1.99 82 1.99
59 0.000 1.000 0.387- 27 1.64 31 1.67 84 2.23 83 2.23 85 2.23
60 1.000 1.000 0.219- 32 1.72
61 0.000 0.000 0.813- 29 1.74 67 2.08 66 2.08 65 2.08
62 0.000 1.000 0.643- 30 1.66 25 1.67 69 1.95 70 1.95 68 1.95
63 0.000 1.000 0.471- 31 1.67 26 1.75 72 2.07 73 2.07 71 2.07
64 1.000 1.000 0.304- 27 1.65 32 1.66
65 0.717 0.963 0.830- 61 2.08 33 2.11 2 2.21
66 0.037 0.754 0.830- 61 2.08 34 2.11 3 2.21
67 0.246 0.283 0.830- 61 2.08 35 2.11 1 2.21
68 0.709 0.914 0.652- 62 1.95 36 1.98 47 2.00 5 2.05 103 2.30
69 0.086 0.795 0.652- 62 1.95 37 1.98 45 2.00 6 2.05 101 2.30
70 0.205 0.291 0.652- 62 1.95 38 1.98 46 2.00 4 2.05 102 2.30
71 0.718 0.915 0.495- 39 1.98 26 2.02 50 2.05 8 2.06 63 2.07 106 2.33
72 0.085 0.803 0.495- 40 1.98 26 2.02 48 2.05 9 2.06 63 2.07 104 2.33
73 0.197 0.282 0.495- 41 1.98 26 2.02 49 2.05 7 2.06 63 2.07 105 2.33
74 0.707 0.910 0.338- 27 1.95 42 1.96 53 2.02 11 2.05 109 2.34
75 0.090 0.797 0.338- 27 1.95 43 1.96 51 2.02 12 2.05 107 2.34
76 0.203 0.293 0.338- 27 1.95 44 1.96 52 2.02 10 2.05 108 2.34
77 0.926 0.708 0.734- 57 1.97 45 1.99 34 2.01 15 2.07 90 2.46
78 0.292 0.218 0.734- 57 1.97 46 1.99 35 2.01 13 2.07 91 2.46
79 0.782 0.074 0.734- 57 1.97 47 1.99 33 2.01 14 2.07 89 2.46
80 0.914 0.713 0.574- 58 1.99 48 1.99 37 2.02 18 2.06 30 2.17 93 2.29
81 0.287 0.201 0.574- 58 1.99 49 1.99 38 2.02 16 2.06 30 2.17 94 2.29
82 0.799 0.086 0.574- 58 1.99 50 1.99 36 2.02 17 2.06 30 2.17 92 2.29
83 0.912 0.710 0.416- 51 1.96 31 1.97 40 2.03 21 2.05 59 2.23 96 2.32
84 0.290 0.202 0.416- 52 1.96 31 1.97 41 2.03 19 2.05 59 2.23 97 2.32
85 0.798 0.088 0.416- 53 1.96 31 1.97 39 2.03 20 2.05 59 2.23 95 2.32
86 0.924 0.699 0.253- 43 2.02 32 2.04 54 2.06 24 2.16 99 2.54
87 0.301 0.225 0.253- 44 2.02 32 2.04 55 2.06 22 2.16 100 2.54
88 0.775 0.076 0.253- 42 2.02 32 2.04 56 2.06 23 2.16 98 2.54
89 0.839 0.323 0.780- 14 2.03 1 2.09 34 2.20 33 2.23 90 2.27 91 2.27 79 2.46
90 0.677 0.516 0.780- 15 2.03 2 2.09 35 2.20 34 2.23 91 2.27 89 2.27 77 2.46
91 0.484 0.161 0.780- 13 2.03 3 2.09 33 2.20 35 2.23 90 2.27 89 2.27 78 2.46
92 0.810 0.288 0.618- 4 1.96 17 2.01 36 2.10 37 2.18 94 2.19 93 2.19 82 2.29
93 0.712 0.523 0.618- 5 1.96 18 2.01 37 2.10 38 2.18 94 2.19 92 2.19 80 2.29
94 0.477 0.190 0.618- 6 1.96 16 2.01 38 2.10 36 2.18 93 2.19 92 2.19 81 2.29
95 0.810 0.287 0.463- 7 1.96 20 2.01 39 2.09 40 2.19 97 2.19 96 2.19 85 2.32
96 0.713 0.523 0.463- 8 1.96 21 2.01 40 2.09 41 2.19 95 2.19 97 2.19 83 2.32
97 0.477 0.190 0.463- 9 1.96 19 2.01 41 2.09 39 2.19 95 2.19 96 2.19 84 2.32
98 0.822 0.302 0.304- 10 1.97 23 2.05 42 2.09 43 2.13 100 2.22 99 2.22 88 2.54
99 0.698 0.520 0.304- 11 1.97 24 2.05 43 2.09 44 2.13 100 2.22 98 2.22 86 2.54
100 0.480 0.178 0.304- 12 1.97 22 2.05 44 2.09 42 2.13 98 2.22 99 2.22 87 2.54
101 0.293 0.815 0.697- 13 1.98 6 2.01 45 2.13 47 2.18 103 2.20 102 2.20 69 2.30
102 0.185 0.478 0.697- 14 1.98 4 2.01 46 2.13 45 2.18 101 2.20 103 2.20 70 2.30
103 0.522 0.707 0.697- 15 1.98 5 2.01 47 2.13 46 2.18 101 2.20 102 2.20 68 2.30
104 0.287 0.810 0.540- 16 1.96 9 2.00 48 2.09 50 2.19 106 2.19 105 2.19 72 2.33
105 0.190 0.477 0.540- 17 1.96 7 2.00 49 2.09 48 2.19 104 2.19 106 2.19 73 2.33
106 0.523 0.713 0.540- 18 1.96 8 2.00 50 2.09 49 2.19 104 2.19 105 2.19 71 2.33
107 0.289 0.811 0.384- 19 1.96 12 2.01 51 2.09 53 2.17 108 2.19 109 2.19 75 2.34
108 0.189 0.477 0.384- 20 1.96 10 2.01 52 2.09 51 2.17 109 2.19 107 2.19 76 2.34
109 0.523 0.711 0.384- 21 1.96 11 2.01 53 2.09 52 2.17 108 2.19 107 2.19 74 2.34
110 0.354 0.867 0.214- 22 2.07 54 2.17 56 2.17 112 2.45 111 2.45
111 0.133 0.487 0.214- 23 2.07 55 2.17 54 2.17 110 2.45 112 2.45
112 0.513 0.646 0.214- 24 2.07 56 2.17 55 2.17 110 2.45 111 2.45
113 0.211 0.279 0.958-
LATTYP: Found a hexagonal cell.
ALAT = 7.3832899970
C/A-ratio = 5.3779168929
Lattice vectors:
A1 = ( 7.3832900000, 0.0000000000, 0.0000000000)
A2 = ( -3.6916450000, 6.3941167000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 39.7067200000)
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
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 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
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 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 : 1874.5391
direct lattice vectors reciprocal lattice vectors
7.383290000 0.000000000 0.000000000 0.135440976 0.078196884 0.000000000
-3.691645000 6.394116700 0.000000000 0.000000000 0.156393767 0.000000000
0.000000000 0.000000000 39.706720000 0.000000000 0.000000000 0.025184654
length of vectors
7.383290000 7.383289997 39.706720000 0.156393767 0.156393767 0.025184654
position of ions in fractional coordinates (direct lattice)
0.053720780 0.429020640 0.819207410
0.570979360 0.624700130 0.819207410
0.375299870 0.946279220 0.819207410
0.013095200 0.418099450 0.654903010
0.581900530 0.594995780 0.654903020
0.405004260 0.986904770 0.654903020
0.011848740 0.417057780 0.499229390
0.582942550 0.594790900 0.499229380
0.405209050 0.988151070 0.499229380
0.005774850 0.410734290 0.343415670
0.589267350 0.595043130 0.343415820
0.404959360 0.994224760 0.343415860
0.421696170 0.025575560 0.733228110
0.974424440 0.396120600 0.733228110
0.603879390 0.578303830 0.733228110
0.417285360 0.011794200 0.576993540
0.988205660 0.405490940 0.576993540
0.594508570 0.582714630 0.576993540
0.416288980 0.011101290 0.421445280
0.988899920 0.405186810 0.421445520
0.594814550 0.583713460 0.421445230
0.380824550 0.985432140 0.262484530
0.014567950 0.395392410 0.262484550
0.604607780 0.619175400 0.262484590
0.999999910 0.000000210 0.684702210
0.999984980 0.000009040 0.515326180
0.000001570 0.000000130 0.345912770
0.000020130 0.000007130 0.173537620
0.000000000 0.000000000 0.769137350
0.999996880 0.000002960 0.600897150
0.999980450 0.000009620 0.429077340
0.000005070 0.000001760 0.262484610
0.642742790 0.975802670 0.779354510
0.024197330 0.666940130 0.779354510
0.333059870 0.357257210 0.779354510
0.589755760 0.968956410 0.611670110
0.031044150 0.620798950 0.611670280
0.379200980 0.410245070 0.611670270
0.590559770 0.970564160 0.455111000
0.029436380 0.619996700 0.455111490
0.380004320 0.409440150 0.455111110
0.612848610 0.983411790 0.296355050
0.016585620 0.629434480 0.296354750
0.370563980 0.387150010 0.296354720
0.968587530 0.596100390 0.691151420
0.403899570 0.372487130 0.691151410
0.627512870 0.031412450 0.691151410
0.969959720 0.590486520 0.533267900
0.409512980 0.379472850 0.533267820
0.620527640 0.030040040 0.533267840
0.972710290 0.592568730 0.376496310
0.407428080 0.380143060 0.376496580
0.619850410 0.027285000 0.376496430
0.021102600 0.703263110 0.203923780
0.296737020 0.317839820 0.203923680
0.682160920 0.978897750 0.203923880
0.000000010 0.999999970 0.726461760
0.000006060 0.999995480 0.557823430
0.000013080 0.999995130 0.387137880
0.999990030 0.999996680 0.219285320
0.000000000 0.000000000 0.812933450
0.000000570 0.999999300 0.642710910
0.000030250 0.999984040 0.471191350
0.999988500 0.999997000 0.304299860
0.717021170 0.962740700 0.830230780
0.037259300 0.754280470 0.830230780
0.245719530 0.282978830 0.830230780
0.709333100 0.913858650 0.652415590
0.086141610 0.795474100 0.652415620
0.204525500 0.290666960 0.652415600
0.718360590 0.914948350 0.494845000
0.085049730 0.803414730 0.494847010
0.196587270 0.281638010 0.494845770
0.707197080 0.910347410 0.337704180
0.089656910 0.796851080 0.337703340
0.203147910 0.292804250 0.337703400
0.926048260 0.707874000 0.734210030
0.292125990 0.218174260 0.734210030
0.781825740 0.073951730 0.734210030
0.913869650 0.713301200 0.573813330
0.286697320 0.200568300 0.573813250
0.799436550 0.086127280 0.573812870
0.911595900 0.709616170 0.416423970
0.290385790 0.201977030 0.416423960
0.798009720 0.088413550 0.416422930
0.923939190 0.699325130 0.252676710
0.300676030 0.224614670 0.252676500
0.775385880 0.076060460 0.252676970
0.839163330 0.323355400 0.779554210
0.676644600 0.515807930 0.779554210
0.484192070 0.160836670 0.779554210
0.810408790 0.287788580 0.618301450
0.712211170 0.522619970 0.618301510
0.477379970 0.189591180 0.618301500
0.810024120 0.287024640 0.462619710
0.712975400 0.522999800 0.462619530
0.477000420 0.189975750 0.462619670
0.822093670 0.302021530 0.303699110
0.697976970 0.520071160 0.303699260
0.479927930 0.177905080 0.303699190
0.293378820 0.814935740 0.697040750
0.185064260 0.478443070 0.697040740
0.521556930 0.706621190 0.697040740
0.286831170 0.809848490 0.540388890
0.190151470 0.476982460 0.540388860
0.523017620 0.713168970 0.540388820
0.288720720 0.811450680 0.384461340
0.188547150 0.477272460 0.384461140
0.522725520 0.711275560 0.384461210
0.354080900 0.867457250 0.214263200
0.132542740 0.486623540 0.214263210
0.513376640 0.645919350 0.214263250
0.211331860 0.279055740 0.958392970
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000001 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.067720 0.039098 0.000000 1.000000
0.067720 0.117295 0.000000 1.000000
0.000000 0.078197 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 336
number of dos NEDOS = 301 number of ions NIONS = 113
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 254016
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4730
dimension x,y,z NGX = 36 NGY = 36 NGZ = 196
dimension x,y,z NGXF= 72 NGYF= 72 NGZF= 392
support grid NGXF= 72 NGYF= 72 NGZF= 392
ions per type = 64 48 1
NGX,Y,Z is equivalent to a cutoff of 8.11, 8.11, 8.21 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.21, 16.21, 16.41 a.u.
SYSTEM = Si48N64 F atom CPU *28 (VASP)
POSCAR = Si48N64 F atom CPU *28 (VASP)
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.04 12.04 64.75*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 60; 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
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.125E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 14.00 28.09 19.00
Ionic Valenz
ZVAL = 5.00 4.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 1.11 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 519.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.74E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 16.59 111.95
Fermi-wavevector in a.u.,A,eV,Ry = 1.067003 2.016344 15.490181 1.138496
Thomas-Fermi vector in A = 2.202606
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 76
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1874.54
direct lattice vectors reciprocal lattice vectors
7.383290000 0.000000000 0.000000000 0.135440976 0.078196884 0.000000000
-3.691645000 6.394116700 0.000000000 0.000000000 0.156393767 0.000000000
0.000000000 0.000000000 39.706720000 0.000000000 0.000000000 0.025184654
length of vectors
7.383290000 7.383289997 39.706720000 0.156393767 0.156393767 0.025184654
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06772049 0.03909844 0.00000000 0.250
0.06772049 0.11729533 0.00000000 0.250
0.00000000 0.07819688 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.05372078 0.42902064 0.81920741
0.57097936 0.62470013 0.81920741
0.37529987 0.94627922 0.81920741
0.01309520 0.41809945 0.65490301
0.58190053 0.59499578 0.65490302
0.40500426 0.98690477 0.65490302
0.01184874 0.41705778 0.49922939
0.58294255 0.59479090 0.49922938
0.40520905 0.98815107 0.49922938
0.00577485 0.41073429 0.34341567
0.58926735 0.59504313 0.34341582
0.40495936 0.99422476 0.34341586
0.42169617 0.02557556 0.73322811
0.97442444 0.39612060 0.73322811
0.60387939 0.57830383 0.73322811
0.41728536 0.01179420 0.57699354
0.98820566 0.40549094 0.57699354
0.59450857 0.58271463 0.57699354
0.41628898 0.01110129 0.42144528
0.98889992 0.40518681 0.42144552
0.59481455 0.58371346 0.42144523
0.38082455 0.98543214 0.26248453
0.01456795 0.39539241 0.26248455
0.60460778 0.61917540 0.26248459
0.99999991 0.00000021 0.68470221
0.99998498 0.00000904 0.51532618
0.00000157 0.00000013 0.34591277
0.00002013 0.00000713 0.17353762
0.00000000 0.00000000 0.76913735
0.99999688 0.00000296 0.60089715
0.99998045 0.00000962 0.42907734
0.00000507 0.00000176 0.26248461
0.64274279 0.97580267 0.77935451
0.02419733 0.66694013 0.77935451
0.33305987 0.35725721 0.77935451
0.58975576 0.96895641 0.61167011
0.03104415 0.62079895 0.61167028
0.37920098 0.41024507 0.61167027
0.59055977 0.97056416 0.45511100
0.02943638 0.61999670 0.45511149
0.38000432 0.40944015 0.45511111
0.61284861 0.98341179 0.29635505
0.01658562 0.62943448 0.29635475
0.37056398 0.38715001 0.29635472
0.96858753 0.59610039 0.69115142
0.40389957 0.37248713 0.69115141
0.62751287 0.03141245 0.69115141
0.96995972 0.59048652 0.53326790
0.40951298 0.37947285 0.53326782
0.62052764 0.03004004 0.53326784
0.97271029 0.59256873 0.37649631
0.40742808 0.38014306 0.37649658
0.61985041 0.02728500 0.37649643
0.02110260 0.70326311 0.20392378
0.29673702 0.31783982 0.20392368
0.68216092 0.97889775 0.20392388
0.00000001 0.99999997 0.72646176
0.00000606 0.99999548 0.55782343
0.00001308 0.99999513 0.38713788
0.99999003 0.99999668 0.21928532
0.00000000 0.00000000 0.81293345
0.00000057 0.99999930 0.64271091
0.00003025 0.99998404 0.47119135
0.99998850 0.99999700 0.30429986
0.71702117 0.96274070 0.83023078
0.03725930 0.75428047 0.83023078
0.24571953 0.28297883 0.83023078
0.70933310 0.91385865 0.65241559
0.08614161 0.79547410 0.65241562
0.20452550 0.29066696 0.65241560
0.71836059 0.91494835 0.49484500
0.08504973 0.80341473 0.49484701
0.19658727 0.28163801 0.49484577
0.70719708 0.91034741 0.33770418
0.08965691 0.79685108 0.33770334
0.20314791 0.29280425 0.33770340
0.92604826 0.70787400 0.73421003
0.29212599 0.21817426 0.73421003
0.78182574 0.07395173 0.73421003
0.91386965 0.71330120 0.57381333
0.28669732 0.20056830 0.57381325
0.79943655 0.08612728 0.57381287
0.91159590 0.70961617 0.41642397
0.29038579 0.20197703 0.41642396
0.79800972 0.08841355 0.41642293
0.92393919 0.69932513 0.25267671
0.30067603 0.22461467 0.25267650
0.77538588 0.07606046 0.25267697
0.83916333 0.32335540 0.77955421
0.67664460 0.51580793 0.77955421
0.48419207 0.16083667 0.77955421
0.81040879 0.28778858 0.61830145
0.71221117 0.52261997 0.61830151
0.47737997 0.18959118 0.61830150
0.81002412 0.28702464 0.46261971
0.71297540 0.52299980 0.46261953
0.47700042 0.18997575 0.46261967
0.82209367 0.30202153 0.30369911
0.69797697 0.52007116 0.30369926
0.47992793 0.17790508 0.30369919
0.29337882 0.81493574 0.69704075
0.18506426 0.47844307 0.69704074
0.52155693 0.70662119 0.69704074
0.28683117 0.80984849 0.54038889
0.19015147 0.47698246 0.54038886
0.52301762 0.71316897 0.54038882
0.28872072 0.81145068 0.38446134
0.18854715 0.47727246 0.38446114
0.52272552 0.71127556 0.38446121
0.35408090 0.86745725 0.21426320
0.13254274 0.48662354 0.21426321
0.51337664 0.64591935 0.21426325
0.21133186 0.27905574 0.95839297
position of ions in cartesian coordinates (Angst):
-1.18715580 2.74320804 32.52803925
1.90953509 3.99440553 32.52803925
-0.72237917 6.05061976 32.52803925
-1.44678908 2.67337668 26.00405045
2.09982717 3.80447245 26.00405084
-0.65303816 6.31038427 26.00405084
-1.45214658 2.66671612 19.82276160
2.10827705 3.80316243 19.82276121
-0.65612703 6.31835326 19.82276121
-1.47364780 2.62628298 13.63590985
2.15404374 3.80477521 13.63591581
-0.68039247 6.35718914 13.63591740
3.01908923 0.16353312 29.11408326
5.73212159 2.53284134 29.11408326
2.32372422 3.69774218 29.11408326
3.03739883 0.07541349 22.91052093
5.79928037 2.59275639 22.91052093
2.23825363 3.72594535 22.91052093
3.03260024 0.07098294 16.73420973
5.80552903 2.59081175 16.73421926
2.23682544 3.73233198 16.73420774
-0.82612754 6.30096810 10.42239974
-1.35208901 2.52818521 10.42240053
2.17821881 3.95907977 10.42240212
7.38328856 0.00000134 27.18727894
7.38314573 0.00005780 20.46191234
0.00001111 0.00000083 13.73506150
0.00012230 0.00004559 6.89060969
0.00000000 0.00000000 30.53992140
7.38325604 0.00001893 23.85965488
7.38311014 0.00006151 17.03725380
0.00003094 0.00001125 10.42240291
1.14323937 6.23939615 30.94561131
-2.28345029 4.26449302 30.94561131
1.14021081 2.28434429 30.94561131
0.77729472 6.19562036 24.28741379
-2.06256138 3.96946093 24.28742054
1.28527164 2.62315485 24.28742014
0.77729572 6.20590050 18.07096505
-2.07147039 3.96433125 18.07098450
1.29417441 2.61800810 18.07096941
0.89443180 6.28804975 11.76728699
-2.20119221 4.02467752 11.76727508
1.30676093 2.47548234 11.76727389
4.95077160 3.81153546 27.44335591
1.60701741 2.38172618 27.44335551
4.51714588 0.20085487 27.44335551
4.98162729 3.77563972 21.17431919
1.62267404 2.42639369 21.17431601
4.47063836 0.19207952 21.17431681
4.99424877 3.78895361 14.94943356
1.60480644 2.43067909 14.94944428
4.47580880 0.17446347 14.94943833
-2.44039113 4.49674640 8.09714443
1.01754369 2.03230490 8.09714046
1.42284891 6.25918645 8.09714840
-3.69164482 6.39411651 28.84541370
-3.69158357 6.39408780 22.14933874
-3.69153045 6.39408556 15.37197540
3.69158364 6.39409547 8.70710080
0.00000000 0.00000000 32.27892088
-3.69163821 6.39411222 25.51994214
-3.69136274 6.39401465 18.70946300
3.69157117 6.39409752 12.08274934
1.73987834 6.15587639 32.96574112
-2.50943951 4.82295735 32.96574112
0.76956117 1.80939966 32.96574112
1.86357027 5.84331886 25.90528316
-2.30059950 5.08635423 25.90528435
0.43703185 1.85855846 25.90528355
1.92620006 5.85028652 19.64867186
-2.33797515 5.13712754 19.64875167
0.41175327 1.80082630 19.64870243
1.86076166 5.82086758 13.40912532
-2.27972834 5.09515880 13.40909196
0.41897059 1.87222454 13.40909435
4.22406334 4.52622896 29.15307208
1.35142898 1.39503168 29.15307208
5.49944263 0.47285599 29.15307208
4.11410984 4.56093112 22.78424523
1.37634249 1.28245712 22.78424205
5.58452054 0.55070788 22.78422696
4.11092591 4.53736860 16.53482998
1.39837501 1.29146470 16.53482958
5.56554575 0.56532656 16.53478868
4.24005086 4.47156649 10.03296337
1.39078070 1.43621241 10.03295504
5.44411060 0.48633946 10.03297370
5.00207288 2.06757216 30.95354074
3.09168354 3.29813610 30.95354074
2.98117858 1.02840844 30.95354074
4.92106984 1.84015377 24.55072255
3.32913421 3.34169308 24.55072493
2.82473143 1.21226813 24.55072454
4.92104991 1.83526904 18.36911129
3.33337454 3.34412176 18.36910414
2.82050940 1.21472712 18.36910970
4.95479970 1.93116091 12.05889553
3.23344829 3.32539569 12.05890148
2.88668469 1.13754584 12.05889870
-0.84235254 5.21079422 27.67720189
-0.39985887 3.05922082 27.67720149
1.24221148 4.51821835 27.67720149
-0.87191542 5.17826575 21.45707035
-0.35690647 3.04988151 21.45706916
1.22882410 4.56008562 21.45706757
-0.86387904 5.18851034 15.26569878
-0.36982220 3.05173581 15.26569084
1.23365724 4.54797894 15.26569362
-0.58806225 5.54662289 8.50768889
-0.81783987 3.11152770 8.50768929
1.40590367 4.13008370 8.50769087
0.53014968 1.78431497 38.05464131
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 33813
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 34072
k-point 3 : 0.5000 0.5000 0.0000 plane waves: 34072
k-point 4 : 0.0000 0.5000 0.0000 plane waves: 34072
maximum and minimum number of plane-waves per node : 34072 33813
maximum number of plane-waves: 34072
maximum index in each direction:
IXMAX= 12 IYMAX= 12 IZMAX= 64
IXMIN= -12 IYMIN= -12 IZMIN= -64
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 50 to avoid them
WARNING: aliasing errors must be expected set NGZ to 270 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 164435. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 87779. kBytes
fftplans : 3808. kBytes
grid : 15621. kBytes
one-center: 347. kBytes
wavefun : 26880. kBytes
INWAV: cpu time 0.0000: real time 0.0000
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 25 NGZ =129
(NGX = 72 NGY = 72 NGZ =392)
gives a total of 80625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 519.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 300 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.144
Maximum number of real-space cells 5x 5x 1
Maximum number of reciprocal cells 2x 2x 8
FEWALD: cpu time 0.0058: real time 0.0058
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0813: real time 0.0814
SETDIJ: cpu time 0.0076: real time 0.0076
EDDAV: cpu time 56.6289: real time 56.6651
--------------------------------------------
LOOP: cpu time 56.7189: real time 56.7552
eigenvalue-minimisations : 2772
total energy-change (2. order) : 0.2677699E+04 (-0.2053701E+05)
number of electron 519.0000000 magnetization
augmentation part 519.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -198198.65046019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 859.11606866
PAW double counting = 17884.84501523 -17121.69204892
entropy T*S EENTRO = -0.02385378
eigenvalues EBANDS = 390.23264220
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2677.69948201 eV
energy without entropy = 2677.72333579 energy(sigma->0) = 2677.70743327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 75.7212: real time 75.8125
--------------------------------------------
LOOP: cpu time 75.7237: real time 75.8151
eigenvalue-minimisations : 3416
total energy-change (2. order) :-0.3027908E+04 (-0.2889192E+04)
number of electron 519.0000000 magnetization
augmentation part 519.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -198198.65046019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 859.11606866
PAW double counting = 17884.84501523 -17121.69204892
entropy T*S EENTRO = 0.00294665
eigenvalues EBANDS = -2637.70252271
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -350.20888248 eV
energy without entropy = -350.21182912 energy(sigma->0) = -350.20986469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 119.1988: real time 119.5834
--------------------------------------------
LOOP: cpu time 119.3244: real time 119.7089
eigenvalue-minimisations : 3304
total energy-change (2. order) :-0.3490187E+03 (-0.3339858E+03)
number of electron 519.0000000 magnetization
augmentation part 519.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -198198.65046019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 859.11606866
PAW double counting = 17884.84501523 -17121.69204892
entropy T*S EENTRO = -0.06099753
eigenvalues EBANDS = -2986.65723801
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -699.22754195 eV
energy without entropy = -699.16654442 energy(sigma->0) = -699.20720944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 173.9753: real time 174.4972
--------------------------------------------
LOOP: cpu time 173.8480: real time 174.3699
eigenvalue-minimisations : 3668
total energy-change (2. order) :-0.1944895E+02 (-0.1916067E+02)
number of electron 519.0000000 magnetization
augmentation part 519.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -198198.65046019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 859.11606866
PAW double counting = 17884.84501523 -17121.69204892
entropy T*S EENTRO = -0.09164878
eigenvalues EBANDS = -3006.07553881
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -718.67649401 eV
energy without entropy = -718.58484522 energy(sigma->0) = -718.64594441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 79.5015: real time 79.5085
CHARGE: cpu time 0.5934: real time 0.5934
MIXING: cpu time 0.0021: real time 0.0021
--------------------------------------------
LOOP: cpu time 80.0953: real time 80.1023
eigenvalue-minimisations : 3640
total energy-change (2. order) :-0.5961398E+00 (-0.5932553E+00)
number of electron 518.9999978 magnetization
augmentation part 7.6960752 magnetization
Broyden mixing:
rms(total) = 0.54457E+01 rms(broyden)= 0.54411E+01
rms(prec ) = 0.56063E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -198198.65046019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 859.11606866
PAW double counting = 17884.84501523 -17121.69204892
entropy T*S EENTRO = -0.09271986
eigenvalues EBANDS = -3006.67060753
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -719.27263380 eV
energy without entropy = -719.17991394 energy(sigma->0) = -719.24172718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.0625: real time 0.0625
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 85.5624: real time 85.5708
CHARGE: cpu time 0.5926: real time 0.5927
MIXING: cpu time 0.0024: real time 0.0024
--------------------------------------------
LOOP: cpu time 86.2267: real time 86.2351
eigenvalue-minimisations : 4004
total energy-change (2. order) :-0.4095764E+02 (-0.8437592E+02)
number of electron 519.0000010 magnetization
augmentation part -1.8002223 magnetization
Broyden mixing:
rms(total) = 0.54483E+01 rms(broyden)= 0.54449E+01
rms(prec ) = 0.10888E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5354
0.5354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -199002.84258657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 900.72169237
PAW double counting = 27491.57642866 -26732.31667485
entropy T*S EENTRO = -0.06860756
eigenvalues EBANDS = -2281.17264845
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -760.23027760 eV
energy without entropy = -760.16167004 energy(sigma->0) = -760.20740842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.0627: real time 0.0627
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 102.9226: real time 102.9328
CHARGE: cpu time 0.7683: real time 0.7684
MIXING: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 103.7634: real time 103.7738
eigenvalue-minimisations : 4900
total energy-change (2. order) :-0.8598251E+03 (-0.8765510E+03)
number of electron 518.9999984 magnetization
augmentation part -2.9545086 magnetization
Broyden mixing:
rms(total) = 0.12214E+02 rms(broyden)= 0.12211E+02
rms(prec ) = 0.31669E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3494
0.6401 0.0587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -198742.27866173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 898.67814006
PAW double counting = 29068.79147316 -28309.33963975
entropy T*S EENTRO = 0.01263094
eigenvalues EBANDS = -3399.79140098
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1620.05533950 eV
energy without entropy = -1620.06797043 energy(sigma->0) = -1620.05954981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.0634: real time 0.0634
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 96.2383: real time 96.2480
CHARGE: cpu time 0.5801: real time 0.5802
MIXING: cpu time 0.0028: real time 0.0028
--------------------------------------------
LOOP: cpu time 96.8914: real time 96.9011
eigenvalue-minimisations : 4424
total energy-change (2. order) : 0.1042624E+04 (-0.4511389E+03)
number of electron 518.9999997 magnetization
augmentation part -0.7587337 magnetization
Broyden mixing:
rms(total) = 0.45720E+01 rms(broyden)= 0.45689E+01
rms(prec ) = 0.65467E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3441
0.6841 0.2844 0.0636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -198476.00142653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 892.94066849
PAW double counting = 32606.05310035 -31846.90893671
entropy T*S EENTRO = 0.01188143
eigenvalues EBANDS = -2617.39877619
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -577.43137036 eV
energy without entropy = -577.44325179 energy(sigma->0) = -577.43533084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.0637: real time 0.0637
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 82.4488: real time 82.4568
CHARGE: cpu time 0.5997: real time 0.5999
MIXING: cpu time 0.0037: real time 0.0037
--------------------------------------------
LOOP: cpu time 83.1228: real time 83.1310
eigenvalue-minimisations : 3640
total energy-change (2. order) :-0.8960926E+02 (-0.1130734E+03)
number of electron 518.9999987 magnetization
augmentation part 1.0683555 magnetization
Broyden mixing:
rms(total) = 0.27773E+01 rms(broyden)= 0.27741E+01
rms(prec ) = 0.42783E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3926
0.7930 0.4741 0.0608 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -198835.63203046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 891.47133155
PAW double counting = 35050.60640905 -34291.21042660
entropy T*S EENTRO = -0.05335971
eigenvalues EBANDS = -2346.09467786
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -667.04063524 eV
energy without entropy = -666.98727553 energy(sigma->0) = -667.02284867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.0695: real time 0.0695
SETDIJ: cpu time 0.0072: real time 0.0072
EDDAV: cpu time 77.6818: real time 77.6898
CHARGE: cpu time 0.5942: real time 0.5942
MIXING: cpu time 0.0029: real time 0.0029
--------------------------------------------
LOOP: cpu time 78.3557: real time 78.3636
eigenvalue-minimisations : 3416
total energy-change (2. order) :-0.6512490E+02 (-0.3740202E+02)
number of electron 519.0000004 magnetization
augmentation part -1.3347827 magnetization
Broyden mixing:
rms(total) = 0.56779E+01 rms(broyden)= 0.56747E+01
rms(prec ) = 0.87084E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3879
0.9335 0.6147 0.2553 0.0610 0.0752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -198109.45932300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 892.17284136
PAW double counting = 37374.96396275 -36615.41277713
entropy T*S EENTRO = 0.03387477
eigenvalues EBANDS = -3138.33623363
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -732.16553608 eV
energy without entropy = -732.19941085 energy(sigma->0) = -732.17682767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.0622: real time 0.0622
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 84.3041: real time 84.3146
CHARGE: cpu time 0.5970: real time 0.5970
MIXING: cpu time 0.0035: real time 0.0035
--------------------------------------------
LOOP: cpu time 84.9734: real time 84.9839
eigenvalue-minimisations : 3808
total energy-change (2. order) : 0.6580450E+02 (-0.3062248E+02)
number of electron 519.0000006 magnetization
augmentation part 1.3749798 magnetization
Broyden mixing:
rms(total) = 0.20600E+01 rms(broyden)= 0.20554E+01
rms(prec ) = 0.22681E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4771
1.5084 0.5088 0.5088 0.1858 0.0609 0.0898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -198631.33722075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 891.79110008
PAW double counting = 39851.40298859 -39091.09146540
entropy T*S EENTRO = -0.01325240
eigenvalues EBANDS = -2550.98530293
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -666.36103401 eV
energy without entropy = -666.34778161 energy(sigma->0) = -666.35661654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.0741: real time 0.0741
SETDIJ: cpu time 0.0126: real time 0.0126
EDDAV: cpu time 78.1259: real time 78.1333
CHARGE: cpu time 0.5945: real time 0.5945
MIXING: cpu time 0.0035: real time 0.0035
--------------------------------------------
LOOP: cpu time 78.8106: real time 78.8180
eigenvalue-minimisations : 3444
total energy-change (2. order) : 0.2747553E+01 (-0.5544365E+01)
number of electron 518.9999998 magnetization
augmentation part 1.3399192 magnetization
Broyden mixing:
rms(total) = 0.19091E+01 rms(broyden)= 0.19061E+01
rms(prec ) = 0.21034E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4669
1.6649 0.4737 0.4737 0.3086 0.1985 0.0609 0.0878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -198579.93384703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 894.31735082
PAW double counting = 43033.28857220 -42273.31064055
entropy T*S EENTRO = -0.01555018
eigenvalues EBANDS = -2601.83148531
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -663.61348126 eV
energy without entropy = -663.59793107 energy(sigma->0) = -663.60829786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.0690: real time 0.0690
SETDIJ: cpu time 0.0095: real time 0.0095
EDDAV: cpu time 88.8957: real time 88.9062
CHARGE: cpu time 0.5981: real time 0.5982
MIXING: cpu time 0.0029: real time 0.0029
--------------------------------------------
LOOP: cpu time 89.5753: real time 89.5858
eigenvalue-minimisations : 3976
total energy-change (2. order) : 0.4009566E+01 (-0.3524997E+01)
number of electron 519.0000003 magnetization
augmentation part 1.0020339 magnetization
Broyden mixing:
rms(total) = 0.12279E+01 rms(broyden)= 0.12247E+01
rms(prec ) = 0.13766E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4935
1.6197 0.6575 0.6575 0.3805 0.3086 0.1761 0.0609 0.0876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -198678.69961179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 895.91338759
PAW double counting = 44010.28118761 -43250.48606316
entropy T*S EENTRO = 0.04084538
eigenvalues EBANDS = -2500.52577977
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -659.60391535 eV
energy without entropy = -659.64476072 energy(sigma->0) = -659.61753047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.0628: real time 0.0628
SETDIJ: cpu time 0.0072: real time 0.0072
EDDAV: cpu time 126.9799: real time 126.9925
CHARGE: cpu time 0.5973: real time 0.5973
MIXING: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 127.6504: real time 127.6630
eigenvalue-minimisations : 3836
total energy-change (2. order) : 0.3874359E+00 (-0.2900904E+01)
number of electron 518.9999992 magnetization
augmentation part 0.9526260 magnetization
Broyden mixing:
rms(total) = 0.14775E+01 rms(broyden)= 0.14748E+01
rms(prec ) = 0.16305E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4744
1.6053 0.6752 0.6752 0.4993 0.2990 0.0609 0.0877 0.2071 0.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -198682.05799934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 896.87286003
PAW double counting = 43823.95842680 -43064.30165780
entropy T*S EENTRO = 0.02875976
eigenvalues EBANDS = -2497.58898772
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -659.21647947 eV
energy without entropy = -659.24523924 energy(sigma->0) = -659.22606606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.0618: real time 0.0618
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 130.2946: real time 130.3231
CHARGE: cpu time 0.6960: real time 0.6964
MIXING: cpu time 0.0034: real time 0.0034
--------------------------------------------
LOOP: cpu time 131.0625: real time 131.0913
eigenvalue-minimisations : 4004
total energy-change (2. order) : 0.8088569E+00 (-0.2235894E+01)
number of electron 518.9999974 magnetization
augmentation part -0.4471423 magnetization
Broyden mixing:
rms(total) = 0.38024E+01 rms(broyden)= 0.38010E+01
rms(prec ) = 0.40601E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4270
1.6060 0.6760 0.6760 0.4953 0.2994 0.2074 0.0609 0.0877 0.1594 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -198675.93752076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 897.52316274
PAW double counting = 43769.31856643 -43009.66615745
entropy T*S EENTRO = 0.01841486
eigenvalues EBANDS = -2503.53620716
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.40762253 eV
energy without entropy = -658.42603739 energy(sigma->0) = -658.41376082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.0636: real time 0.0636
SETDIJ: cpu time 0.0082: real time 0.0082
EDDAV: cpu time 111.4880: real time 111.4996
CHARGE: cpu time 0.6820: real time 0.6821
MIXING: cpu time 0.0245: real time 0.0245
--------------------------------------------
LOOP: cpu time 112.2663: real time 112.2779
eigenvalue-minimisations : 3276
total energy-change (2. order) : 0.7942307E+00 (-0.1720491E+00)
number of electron 518.9999986 magnetization
augmentation part 0.0352311 magnetization
Broyden mixing:
rms(total) = 0.20359E+01 rms(broyden)= 0.20357E+01
rms(prec ) = 0.21709E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4289
1.3934 0.8440 0.8440 0.4307 0.4307 0.2510 0.0609 0.0876 0.1908 0.1526
0.0321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -198675.80314151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 897.54190673
PAW double counting = 43777.43470324 -43017.76106945
entropy T*S EENTRO = -0.17671358
eigenvalues EBANDS = -2502.72119607
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.61339185 eV
energy without entropy = -657.43667827 energy(sigma->0) = -657.55448732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.1456: real time 0.1456
SETDIJ: cpu time 0.0097: real time 0.0097
EDDAV: cpu time 149.7497: real time 149.7651
CHARGE: cpu time 0.6046: real time 0.6047
MIXING: cpu time 0.0047: real time 0.0047
--------------------------------------------
LOOP: cpu time 150.5143: real time 150.5297
eigenvalue-minimisations : 4144
total energy-change (2. order) :-0.9725827E+00 (-0.3462184E+00)
number of electron 518.9999969 magnetization
augmentation part -0.5109036 magnetization
Broyden mixing:
rms(total) = 0.40873E+01 rms(broyden)= 0.40869E+01
rms(prec ) = 0.43760E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4392
1.0724 1.0724 0.8979 0.4802 0.4802 0.4499 0.2916 0.1974 0.0609 0.0876
0.1517 0.0287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -198673.59718615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 897.65190725
PAW double counting = 43427.16031424 -42667.43314339
entropy T*S EENTRO = 0.08129088
eigenvalues EBANDS = -2506.32127613
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.58597451 eV
energy without entropy = -658.66726538 energy(sigma->0) = -658.61307146
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.1796: real time 0.1796
SETDIJ: cpu time 0.0557: real time 0.0557
EDDAV: cpu time 132.4243: real time 132.4415
CHARGE: cpu time 0.5941: real time 0.5942
MIXING: cpu time 0.0041: real time 0.0041
--------------------------------------------
LOOP: cpu time 133.2578: real time 133.2751
eigenvalue-minimisations : 3808
total energy-change (2. order) : 0.1378245E+01 (-0.6702817E+00)
number of electron 518.9999998 magnetization
augmentation part 0.3324766 magnetization
Broyden mixing:
rms(total) = 0.83984E+00 rms(broyden)= 0.83641E+00
rms(prec ) = 0.88520E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5548
1.9202 1.9202 0.5980 0.5980 0.5939 0.4528 0.3457 0.2582 0.0609 0.1968
0.0876 0.1510 0.0288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -198681.79913104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 897.64781205
PAW double counting = 43170.22767896 -42410.41719706
entropy T*S EENTRO = -0.15762380
eigenvalues EBANDS = -2496.58138696
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.20772907 eV
energy without entropy = -657.05010526 energy(sigma->0) = -657.15518780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.0630: real time 0.0630
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 120.1842: real time 120.1998
CHARGE: cpu time 2.2075: real time 2.2075
MIXING: cpu time 0.0044: real time 0.0044
--------------------------------------------
LOOP: cpu time 122.4657: real time 122.4814
eigenvalue-minimisations : 3948
total energy-change (2. order) :-0.2139423E+00 (-0.1537630E+00)
number of electron 518.9999982 magnetization
augmentation part 0.0015558 magnetization
Broyden mixing:
rms(total) = 0.16784E+01 rms(broyden)= 0.16769E+01
rms(prec ) = 0.18298E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5862
2.2164 2.2164 0.6496 0.6496 0.5345 0.5345 0.3092 0.3092 0.2617 0.0609
0.0876 0.1972 0.1516 0.0288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -198663.88544130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 897.93605153
PAW double counting = 42578.24407454 -41818.24907201
entropy T*S EENTRO = -0.15751053
eigenvalues EBANDS = -2515.18189235
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.42167132 eV
energy without entropy = -657.26416079 energy(sigma->0) = -657.36916781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.0630: real time 0.0630
SETDIJ: cpu time 0.0071: real time 0.0071
EDDAV: cpu time 148.7817: real time 148.8136
CHARGE: cpu time 0.6001: real time 0.6004
MIXING: cpu time 0.0049: real time 0.0049
--------------------------------------------
LOOP: cpu time 149.4568: real time 149.4891
eigenvalue-minimisations : 3304
total energy-change (2. order) : 0.1977571E+00 (-0.9895497E-01)
number of electron 519.0000002 magnetization
augmentation part 0.2623078 magnetization
Broyden mixing:
rms(total) = 0.71807E+00 rms(broyden)= 0.71318E+00
rms(prec ) = 0.78696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5783
2.1793 2.1793 0.7290 0.7290 0.5316 0.5316 0.4405 0.3018 0.3018 0.0609
0.0876 0.2215 0.2004 0.1516 0.0288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -198671.60281948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 898.24948451
PAW double counting = 42483.89764383 -41723.80328717
entropy T*S EENTRO = -0.13739085
eigenvalues EBANDS = -2507.69966381
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.22391417 eV
energy without entropy = -657.08652332 energy(sigma->0) = -657.17811722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.0647: real time 0.0647
SETDIJ: cpu time 0.0080: real time 0.0080
EDDAV: cpu time 169.5457: real time 169.5677
CHARGE: cpu time 0.6034: real time 0.6035
MIXING: cpu time 0.0053: real time 0.0053
--------------------------------------------
LOOP: cpu time 170.2271: real time 170.2492
eigenvalue-minimisations : 3892
total energy-change (2. order) :-0.7590557E-02 (-0.4587580E-01)
number of electron 518.9999994 magnetization
augmentation part 0.2560887 magnetization
Broyden mixing:
rms(total) = 0.75132E+00 rms(broyden)= 0.75050E+00
rms(prec ) = 0.79962E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5873
2.1462 2.1462 0.8958 0.8958 0.5875 0.5315 0.5315 0.3267 0.3267 0.0609
0.0876 0.2414 0.2414 0.1969 0.1515 0.0288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -198680.04725782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 898.39632025
PAW double counting = 42643.09404597 -41883.00534586
entropy T*S EENTRO = -0.15943977
eigenvalues EBANDS = -2499.38194630
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.23150473 eV
energy without entropy = -657.07206496 energy(sigma->0) = -657.17835814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.0623: real time 0.0623
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 165.4664: real time 165.4823
CHARGE: cpu time 0.6007: real time 0.6007
MIXING: cpu time 0.0049: real time 0.0049
--------------------------------------------
LOOP: cpu time 166.1409: real time 166.1569
eigenvalue-minimisations : 3836
total energy-change (2. order) : 0.5889546E-01 (-0.4159927E-01)
number of electron 519.0000003 magnetization
augmentation part 0.5292162 magnetization
Broyden mixing:
rms(total) = 0.30111E+00 rms(broyden)= 0.29982E+00
rms(prec ) = 0.31997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5839
2.1346 2.1346 0.9726 0.9726 0.5927 0.5480 0.5480 0.3348 0.3348 0.3267
0.0609 0.0876 0.2662 0.2333 0.1979 0.1515 0.0288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -198679.93138765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 898.41781013
PAW double counting = 42710.09729836 -41950.00153865
entropy T*S EENTRO = -0.02176503
eigenvalues EBANDS = -2499.60514524
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.17260927 eV
energy without entropy = -657.15084424 energy(sigma->0) = -657.16535426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.0621: real time 0.0621
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 150.1554: real time 150.1815
CHARGE: cpu time 0.6015: real time 0.6018
MIXING: cpu time 0.0049: real time 0.0049
--------------------------------------------
LOOP: cpu time 150.8309: real time 150.8572
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.3444668E-01 (-0.5967040E-02)
number of electron 519.0000004 magnetization
augmentation part 0.6094971 magnetization
Broyden mixing:
rms(total) = 0.54765E+00 rms(broyden)= 0.54752E+00
rms(prec ) = 0.58838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5990
2.1263 2.1263 1.0932 1.0932 0.5975 0.5975 0.5199 0.4720 0.4720 0.3363
0.3363 0.0609 0.0876 0.2429 0.2429 0.1973 0.1515 0.0288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -198682.49852536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 898.44885983
PAW double counting = 42774.91324980 -42014.81853523
entropy T*S EENTRO = 0.03631507
eigenvalues EBANDS = -2497.16053886
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.20705596 eV
energy without entropy = -657.24337102 energy(sigma->0) = -657.21916098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.0672: real time 0.0672
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 167.4270: real time 167.4486
CHARGE: cpu time 0.6028: real time 0.6029
MIXING: cpu time 0.0058: real time 0.0058
--------------------------------------------
LOOP: cpu time 168.1097: real time 168.1313
eigenvalue-minimisations : 3696
total energy-change (2. order) : 0.1569152E-01 (-0.1784903E-02)
number of electron 519.0000004 magnetization
augmentation part 0.5913491 magnetization
Broyden mixing:
rms(total) = 0.47479E+00 rms(broyden)= 0.47479E+00
rms(prec ) = 0.51254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6373
2.1225 2.1225 1.4187 1.4187 0.7016 0.7016 0.5179 0.5179 0.5474 0.3656
0.3300 0.3300 0.0609 0.0876 0.2443 0.2443 0.1974 0.1515 0.0288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -198683.56220105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 898.48538306
PAW double counting = 42852.05052034 -42091.96728085
entropy T*S EENTRO = 0.02909108
eigenvalues EBANDS = -2496.09899582
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.19136444 eV
energy without entropy = -657.22045552 energy(sigma->0) = -657.20106147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.0632: real time 0.0632
SETDIJ: cpu time 0.0071: real time 0.0071
EDDAV: cpu time 166.6365: real time 166.6688
CHARGE: cpu time 0.7041: real time 0.7041
MIXING: cpu time 0.0043: real time 0.0043
--------------------------------------------
LOOP: cpu time 167.4151: real time 167.4474
eigenvalue-minimisations : 3836
total energy-change (2. order) : 0.2077523E-01 (-0.2901278E-02)
number of electron 519.0000003 magnetization
augmentation part 0.5448998 magnetization
Broyden mixing:
rms(total) = 0.29775E+00 rms(broyden)= 0.29772E+00
rms(prec ) = 0.32076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6637
2.2222 2.0403 1.5908 1.5908 0.8418 0.8418 0.5461 0.5461 0.5407 0.5407
0.3290 0.3290 0.0609 0.0876 0.3007 0.2441 0.2441 0.1974 0.1515 0.0288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -198682.68907653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 898.54397377
PAW double counting = 42944.53413414 -42184.45764150
entropy T*S EENTRO = -0.00914626
eigenvalues EBANDS = -2496.96495163
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.17058921 eV
energy without entropy = -657.16144295 energy(sigma->0) = -657.16754046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.0596: real time 0.0596
SETDIJ: cpu time 0.0060: real time 0.0060
EDDAV: cpu time 157.3700: real time 157.3940
CHARGE: cpu time 3.6178: real time 3.6182
MIXING: cpu time 0.0230: real time 0.0230
--------------------------------------------
LOOP: cpu time 161.0764: real time 161.1008
eigenvalue-minimisations : 3584
total energy-change (2. order) : 0.1345021E-02 (-0.7693297E-02)
number of electron 518.9999998 magnetization
augmentation part 0.3779113 magnetization
Broyden mixing:
rms(total) = 0.33408E+00 rms(broyden)= 0.33369E+00
rms(prec ) = 0.35839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6530
2.0824 2.0824 1.2140 1.2140 1.1909 1.1909 0.5625 0.5625 0.5711 0.5711
0.5038 0.3330 0.3330 0.0609 0.0876 0.2877 0.2439 0.2439 0.1974 0.1515
0.0288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -198680.21514707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 898.57528180
PAW double counting = 42994.40196731 -42234.32413995
entropy T*S EENTRO = -0.10313880
eigenvalues EBANDS = -2499.37618628
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.16924419 eV
energy without entropy = -657.06610539 energy(sigma->0) = -657.13486459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.1755: real time 0.1758
SETDIJ: cpu time 0.0113: real time 0.0113
EDDAV: cpu time 133.1419: real time 133.1560
CHARGE: cpu time 3.6084: real time 3.6086
MIXING: cpu time 0.0242: real time 0.0242
--------------------------------------------
LOOP: cpu time 136.9613: real time 136.9758
eigenvalue-minimisations : 3276
total energy-change (2. order) : 0.6431744E-02 (-0.3215740E-02)
number of electron 519.0000001 magnetization
augmentation part 0.4848649 magnetization
Broyden mixing:
rms(total) = 0.52726E-01 rms(broyden)= 0.52347E-01
rms(prec ) = 0.59409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6596
2.3164 1.8162 1.8162 1.2219 1.2219 0.7160 0.7160 0.5522 0.5522 0.5867
0.5484 0.4796 0.0609 0.0876 0.3319 0.3319 0.1515 0.1974 0.2440 0.2440
0.2892 0.0288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -198679.36504615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 898.55955901
PAW double counting = 42979.01121402 -42218.91365520
entropy T*S EENTRO = -0.05193944
eigenvalues EBANDS = -2500.27506349
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.16281245 eV
energy without entropy = -657.11087301 energy(sigma->0) = -657.14549930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.1791: real time 0.1792
SETDIJ: cpu time 0.0132: real time 0.0132
EDDAV: cpu time 189.7665: real time 189.7844
CHARGE: cpu time 0.6017: real time 0.6017
MIXING: cpu time 0.0068: real time 0.0068
--------------------------------------------
LOOP: cpu time 190.5674: real time 190.5854
eigenvalue-minimisations : 3976
total energy-change (2. order) :-0.2344030E-03 (-0.2789135E-03)
number of electron 519.0000000 magnetization
augmentation part 0.4731973 magnetization
Broyden mixing:
rms(total) = 0.17168E-01 rms(broyden)= 0.17060E-01
rms(prec ) = 0.18532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6680
2.4246 1.8798 1.8798 1.3200 1.3200 0.7704 0.7704 0.5486 0.5486 0.5926
0.5926 0.4750 0.0609 0.0876 0.3321 0.3321 0.1515 0.1974 0.2439 0.2439
0.2878 0.2751 0.0288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -198678.83524023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 898.56558267
PAW double counting = 42986.61518693 -42226.51091545
entropy T*S EENTRO = -0.06260002
eigenvalues EBANDS = -2500.80717955
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.16304685 eV
energy without entropy = -657.10044683 energy(sigma->0) = -657.14218018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.0623: real time 0.0623
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 175.7324: real time 175.7517
CHARGE: cpu time 0.5891: real time 0.5892
MIXING: cpu time 0.0061: real time 0.0061
--------------------------------------------
LOOP: cpu time 176.3967: real time 176.4161
eigenvalue-minimisations : 3976
total energy-change (2. order) :-0.6610029E-04 (-0.1245493E-03)
number of electron 519.0000000 magnetization
augmentation part 0.4775047 magnetization
Broyden mixing:
rms(total) = 0.15695E-01 rms(broyden)= 0.15666E-01
rms(prec ) = 0.17344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6929
2.3663 1.9782 1.9782 1.4815 1.4815 0.9012 0.7694 0.7694 0.5597 0.5597
0.5448 0.5448 0.4945 0.0609 0.0876 0.3315 0.3315 0.1515 0.2897 0.1974
0.2440 0.2440 0.2341 0.0288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -198678.12011547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 898.56330453
PAW double counting = 42983.46446088 -42223.35386184
entropy T*S EENTRO = -0.06153207
eigenvalues EBANDS = -2501.52748778
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.16311295 eV
energy without entropy = -657.10158088 energy(sigma->0) = -657.14260226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.0608: real time 0.0608
SETDIJ: cpu time 0.0070: real time 0.0070
EDDAV: cpu time 164.8023: real time 164.8212
CHARGE: cpu time 0.6004: real time 0.6004
MIXING: cpu time 0.0071: real time 0.0071
--------------------------------------------
LOOP: cpu time 165.4776: real time 165.4964
eigenvalue-minimisations : 3640
total energy-change (2. order) :-0.3046771E-03 (-0.1138881E-03)
number of electron 519.0000000 magnetization
augmentation part 0.4747073 magnetization
Broyden mixing:
rms(total) = 0.11927E-01 rms(broyden)= 0.11896E-01
rms(prec ) = 0.13334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7041
2.3732 2.1790 2.1790 1.4329 1.4329 0.9243 0.9243 0.9032 0.5483 0.5483
0.5690 0.5690 0.4133 0.4133 0.0609 0.0876 0.3309 0.3309 0.1515 0.2896
0.1974 0.2440 0.2440 0.2267 0.0288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -198676.77035358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 898.55271336
PAW double counting = 42978.76649961 -42218.64879190
entropy T*S EENTRO = -0.06258397
eigenvalues EBANDS = -2502.87301994
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.16341763 eV
energy without entropy = -657.10083366 energy(sigma->0) = -657.14255630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.0622: real time 0.0622
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 156.8314: real time 156.8530
CHARGE: cpu time 0.5956: real time 0.5958
MIXING: cpu time 0.0074: real time 0.0073
--------------------------------------------
LOOP: cpu time 157.5032: real time 157.5250
eigenvalue-minimisations : 3696
total energy-change (2. order) :-0.9707505E-03 (-0.1018089E-03)
number of electron 518.9999999 magnetization
augmentation part 0.4513058 magnetization
Broyden mixing:
rms(total) = 0.85629E-01 rms(broyden)= 0.85595E-01
rms(prec ) = 0.91304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7088
2.2876 2.2523 2.2523 1.4733 1.4733 1.0302 1.0302 0.8014 0.6392 0.6392
0.5536 0.5536 0.4764 0.4764 0.0609 0.0876 0.3310 0.3310 0.1515 0.1974
0.3059 0.2440 0.2440 0.2842 0.2247 0.0288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -198676.04814756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 898.55136255
PAW double counting = 42986.86648326 -42226.74875859
entropy T*S EENTRO = -0.07634406
eigenvalues EBANDS = -2503.58110277
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.16438838 eV
energy without entropy = -657.08804432 energy(sigma->0) = -657.13894036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.0628: real time 0.0628
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 124.7187: real time 124.7342
CHARGE: cpu time 0.7202: real time 0.7202
MIXING: cpu time 0.0085: real time 0.0085
--------------------------------------------
LOOP: cpu time 125.5171: real time 125.5325
eigenvalue-minimisations : 3612
total energy-change (2. order) : 0.1225239E-03 (-0.7473797E-04)
number of electron 519.0000000 magnetization
augmentation part 0.4793587 magnetization
Broyden mixing:
rms(total) = 0.12525E-01 rms(broyden)= 0.12392E-01
rms(prec ) = 0.14123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7284
2.5047 2.2150 2.2150 1.5089 1.5089 1.2440 1.2440 0.7639 0.7639 0.5642
0.5642 0.5332 0.5332 0.5084 0.5084 0.0609 0.0876 0.3308 0.3308 0.1515
0.1974 0.2440 0.2440 0.2960 0.2898 0.2244 0.0288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -198675.30013084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 898.54548208
PAW double counting = 42983.76095875 -42223.64132353
entropy T*S EENTRO = -0.06282278
eigenvalues EBANDS = -2504.33854834
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.16426585 eV
energy without entropy = -657.10144307 energy(sigma->0) = -657.14332493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.0626: real time 0.0626
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 180.2251: real time 180.2457
CHARGE: cpu time 2.8853: real time 2.8858
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 183.1876: real time 183.2087
eigenvalue-minimisations : 3276
total energy-change (2. order) :-0.6348488E-03 (-0.2644143E-04)
number of electron 519.0000000 magnetization
augmentation part 0.4677662 magnetization
Broyden mixing:
rms(total) = 0.27942E-01 rms(broyden)= 0.27935E-01
rms(prec ) = 0.30061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7529
2.5866 2.3218 2.3218 1.5030 1.5030 1.4362 1.4362 0.8303 0.8303 0.6422
0.5624 0.5624 0.5775 0.5775 0.4583 0.4583 0.0609 0.0876 0.3305 0.3305
0.1515 0.1974 0.2440 0.2440 0.2904 0.2837 0.2244 0.0288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -198674.55185476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 898.54869306
PAW double counting = 42989.63263135 -42229.51590909
entropy T*S EENTRO = -0.06802967
eigenvalues EBANDS = -2505.08255039
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.16490070 eV
energy without entropy = -657.09687103 energy(sigma->0) = -657.14222415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.0633: real time 0.0633
SETDIJ: cpu time 0.0074: real time 0.0074
EDDAV: cpu time 110.9129: real time 110.9275
CHARGE: cpu time 0.6866: real time 0.6867
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 111.6777: real time 111.6925
eigenvalue-minimisations : 3136
total energy-change (2. order) :-0.5338913E-03 (-0.1247801E-04)
number of electron 519.0000000 magnetization
augmentation part 0.4720938 magnetization
Broyden mixing:
rms(total) = 0.13521E-01 rms(broyden)= 0.13516E-01
rms(prec ) = 0.14480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7685
2.9856 2.2034 2.2034 1.4613 1.4613 1.5635 1.5635 0.9314 0.9314 0.7458
0.5591 0.5591 0.5860 0.5860 0.5207 0.4734 0.4734 0.0609 0.0876 0.3305
0.3305 0.1515 0.1974 0.2890 0.2883 0.2440 0.2440 0.0288 0.2244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -198673.80245465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 898.55005807
PAW double counting = 42990.12050347 -42230.00487780
entropy T*S EENTRO = -0.06599711
eigenvalues EBANDS = -2505.83478538
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.16543459 eV
energy without entropy = -657.09943749 energy(sigma->0) = -657.14343556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.0620: real time 0.0620
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 136.9411: real time 136.9588
CHARGE: cpu time 0.9417: real time 0.9421
MIXING: cpu time 0.0292: real time 0.0292
--------------------------------------------
LOOP: cpu time 137.9809: real time 137.9989
eigenvalue-minimisations : 2548
total energy-change (2. order) :-0.4940040E-03 (-0.1111414E-04)
number of electron 519.0000000 magnetization
augmentation part 0.4695982 magnetization
Broyden mixing:
rms(total) = 0.18425E-01 rms(broyden)= 0.18422E-01
rms(prec ) = 0.19825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7850
3.4626 2.3971 2.0418 2.0418 1.4372 1.4372 1.1977 1.1977 0.8373 0.8373
0.5621 0.5621 0.5945 0.5622 0.5622 0.4979 0.4979 0.0609 0.0876 0.3306
0.3306 0.1515 0.3489 0.1974 0.2896 0.2855 0.2440 0.2440 0.0288 0.2244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -198672.93783403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 898.55210694
PAW double counting = 42990.14566066 -42230.03095212
entropy T*S EENTRO = -0.06632232
eigenvalues EBANDS = -2506.70070654
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.16592860 eV
energy without entropy = -657.09960628 energy(sigma->0) = -657.14382116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.1722: real time 0.1726
SETDIJ: cpu time 0.0115: real time 0.0115
EDDAV: cpu time 115.8669: real time 115.8954
CHARGE: cpu time 0.6002: real time 0.6002
MIXING: cpu time 0.0090: real time 0.0090
--------------------------------------------
LOOP: cpu time 116.6597: real time 116.6888
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.1788681E-03 (-0.5112562E-05)
number of electron 519.0000000 magnetization
augmentation part 0.4717871 magnetization
Broyden mixing:
rms(total) = 0.10495E-01 rms(broyden)= 0.10493E-01
rms(prec ) = 0.11300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8006
3.7853 2.5128 2.1124 2.1124 1.4299 1.4299 1.3402 1.3402 0.8356 0.8356
0.5637 0.5637 0.5998 0.5998 0.5631 0.5631 0.4482 0.4482 0.0609 0.0876
0.3305 0.3305 0.1515 0.0288 0.1974 0.2440 0.2440 0.2899 0.2841 0.2244
0.2620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -198672.53588513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 898.55265143
PAW double counting = 42988.46289390 -42228.34778364
entropy T*S EENTRO = -0.06536996
eigenvalues EBANDS = -2507.10473286
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.16610747 eV
energy without entropy = -657.10073750 energy(sigma->0) = -657.14431748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.0631: real time 0.0631
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 112.1652: real time 112.1779
CHARGE: cpu time 3.6148: real time 3.6151
MIXING: cpu time 0.0093: real time 0.0093
--------------------------------------------
LOOP: cpu time 115.8592: real time 115.8721
eigenvalue-minimisations : 1988
total energy-change (2. order) :-0.1202809E-03 (-0.3115534E-05)
number of electron 519.0000000 magnetization
augmentation part 0.4736857 magnetization
Broyden mixing:
rms(total) = 0.40642E-02 rms(broyden)= 0.40565E-02
rms(prec ) = 0.44036E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8416
4.4002 2.5893 2.3143 2.3143 1.5218 1.5218 1.4095 1.4095 0.8741 0.8741
0.6932 0.6932 0.5601 0.5601 0.5554 0.5554 0.4795 0.4795 0.0609 0.4130
0.0876 0.3305 0.3305 0.0288 0.1515 0.1974 0.2892 0.2875 0.2440 0.2440
0.2244 0.2358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -198672.25286614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 898.55264533
PAW double counting = 42986.98635607 -42226.87081038
entropy T*S EENTRO = -0.06456285
eigenvalues EBANDS = -2507.38910857
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.16622775 eV
energy without entropy = -657.10166490 energy(sigma->0) = -657.14470680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.0655: real time 0.0655
SETDIJ: cpu time 0.0080: real time 0.0080
EDDAV: cpu time 106.1208: real time 106.1318
CHARGE: cpu time 0.7007: real time 0.7008
MIXING: cpu time 0.0224: real time 0.0224
--------------------------------------------
LOOP: cpu time 106.9174: real time 106.9284
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.1681895E-03 (-0.2700176E-05)
number of electron 519.0000000 magnetization
augmentation part 0.4737202 magnetization
Broyden mixing:
rms(total) = 0.24585E-02 rms(broyden)= 0.24558E-02
rms(prec ) = 0.26930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8842
5.4920 2.5162 2.4046 2.4046 1.6276 1.6276 1.4139 1.4139 0.9072 0.9072
0.8057 0.8057 0.5617 0.5617 0.5590 0.5590 0.5727 0.4730 0.4730 0.0609
0.0876 0.3832 0.3305 0.3305 0.0288 0.1515 0.1974 0.2892 0.2873 0.2440
0.2440 0.2244 0.2349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -198671.80909865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 898.55218492
PAW double counting = 42985.93808037 -42225.82240120
entropy T*S EENTRO = -0.06422203
eigenvalues EBANDS = -2507.83305815
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.16639594 eV
energy without entropy = -657.10217391 energy(sigma->0) = -657.14498859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.0742: real time 0.0742
SETDIJ: cpu time 0.0099: real time 0.0099
EDDAV: cpu time 104.8319: real time 104.8436
CHARGE: cpu time 0.6149: real time 0.6149
MIXING: cpu time 0.0316: real time 0.0316
--------------------------------------------
LOOP: cpu time 105.5626: real time 105.5742
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.1128838E-03 (-0.2494458E-05)
number of electron 519.0000000 magnetization
augmentation part 0.4770386 magnetization
Broyden mixing:
rms(total) = 0.93999E-02 rms(broyden)= 0.93951E-02
rms(prec ) = 0.10079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8924
6.1750 2.2693 2.2693 2.2024 1.7076 1.7076 1.4200 1.4200 1.0589 1.0589
0.8425 0.8425 0.5612 0.5612 0.5732 0.5732 0.5445 0.5445 0.4674 0.4674
0.0609 0.0876 0.0288 0.1515 0.3305 0.3305 0.3649 0.1974 0.2895 0.2870
0.2440 0.2440 0.2244 0.2344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -198671.57407637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 898.55114691
PAW double counting = 42985.72423708 -42225.60850270
entropy T*S EENTRO = -0.06247850
eigenvalues EBANDS = -2508.06895404
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.16650882 eV
energy without entropy = -657.10403032 energy(sigma->0) = -657.14568266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.1750: real time 0.1750
SETDIJ: cpu time 0.0135: real time 0.0135
EDDAV: cpu time 92.3599: real time 92.3720
CHARGE: cpu time 0.6030: real time 0.6030
MIXING: cpu time 0.0107: real time 0.0107
--------------------------------------------
LOOP: cpu time 93.1621: real time 93.1743
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2148086E-04 (-0.4041798E-06)
number of electron 519.0000000 magnetization
augmentation part 0.4769846 magnetization
Broyden mixing:
rms(total) = 0.85944E-02 rms(broyden)= 0.85942E-02
rms(prec ) = 0.92337E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9081
6.2822 2.3787 2.3787 2.2268 2.2268 1.4274 1.4274 1.3921 1.3921 0.8583
0.8583 0.8616 0.6833 0.6833 0.5609 0.5609 0.5594 0.5594 0.4755 0.4755
0.0609 0.0876 0.4420 0.0288 0.1515 0.3305 0.3305 0.3621 0.1974 0.2894
0.2871 0.2440 0.2440 0.2244 0.2344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -198671.48823612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 898.55047722
PAW double counting = 42986.46534440 -42226.34975180
entropy T*S EENTRO = -0.06263192
eigenvalues EBANDS = -2508.15385089
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.16653030 eV
energy without entropy = -657.10389839 energy(sigma->0) = -657.14565300
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.0664: real time 0.0664
SETDIJ: cpu time 0.0105: real time 0.0104
EDDAV: cpu time 103.8774: real time 103.8951
--------------------------------------------
LOOP: cpu time 103.9557: real time 103.9734
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.2144632E-05 (-0.5342948E-06)
number of electron 519.0000000 magnetization
augmentation part 0.4769846 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.63180778
Ewald energy TEWEN = 175830.23462948
-Hartree energ DENC = -198671.40784716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 898.54973148
PAW double counting = 42987.29462719 -42227.17927696
entropy T*S EENTRO = -0.06387707
eigenvalues EBANDS = -2508.23200874
atomic energy EATOM = 22533.00568155
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.16653245 eV
energy without entropy = -657.10265538 energy(sigma->0) = -657.14524009
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
1 -66.0371 2 -66.0378 3 -66.0367 4 -66.5940 5 -66.5937
6 -66.5938 7 -66.6029 8 -66.6029 9 -66.6027 10 -66.7159
11 -66.7156 12 -66.7157 13 -66.3596 14 -66.3595 15 -66.3598
16 -66.6061 17 -66.6060 18 -66.6060 19 -66.6874 20 -66.6871
21 -66.6872 22 -66.6906 23 -66.6905 24 -66.6907 25 -66.4942
26 -67.0063 27 -68.3234 28 -67.3524 29 -67.2388 30 -66.5411
31 -67.7441 32 -68.0778 33 -66.6517 34 -66.6512 35 -66.6510
36 -67.4253 37 -67.4254 38 -67.4254 39 -67.4466 40 -67.4464
41 -67.4466 42 -67.3662 43 -67.3661 44 -67.3663 45 -67.4133
46 -67.4125 47 -67.4130 48 -67.3524 49 -67.3525 50 -67.3523
51 -67.5479 52 -67.5480 53 -67.5481 54 -67.2275 55 -67.2275
56 -67.2272 57 -68.1885 58 -67.5555 59 -66.7178 60 -67.7569
61 -66.7277 62 -68.1220 63 -67.0088 64 -66.4541 65 -87.4934
66 -87.4923 67 -87.5018 68 -88.2819 69 -88.2822 70 -88.2821
71 -88.1050 72 -88.1049 73 -88.1050 74 -88.5169 75 -88.5168
76 -88.5169 77 -88.3526 78 -88.3512 79 -88.3522 80 -88.1542
81 -88.1542 82 -88.1541 83 -88.2651 84 -88.2652 85 -88.2650
86 -88.7727 87 -88.7727 88 -88.7726 89 -88.0260 90 -88.0266
91 -88.0261 92 -88.5324 93 -88.5323 94 -88.5324 95 -88.5663
96 -88.5664 97 -88.5664 98 -88.6535 99 -88.6536 100 -88.6537
101 -88.5610 102 -88.5611 103 -88.5612 104 -88.5220 105 -88.5221
106 -88.5221 107 -88.6100 108 -88.6100 109 -88.6100 110 -88.2178
111 -88.2180 112 -88.2179 113 -73.6430
E-fermi : 2.4608 XC(G=0): -7.8314 alpha+bet : -9.1424
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -17.1602 2.00000
2 -16.9904 2.00000
3 -16.6369 2.00000
4 -16.2993 2.00000
5 -16.2596 2.00000
6 -15.9304 2.00000
7 -15.6466 2.00000
8 -15.5873 2.00000
9 -15.4085 2.00000
10 -15.1236 2.00000
11 -14.9824 2.00000
12 -14.8600 2.00000
13 -14.8599 2.00000
14 -14.7169 2.00000
15 -14.6754 2.00000
16 -14.6754 2.00000
17 -14.3636 2.00000
18 -14.3636 2.00000
19 -14.3536 2.00000
20 -14.2586 2.00000
21 -14.0371 2.00000
22 -14.0371 2.00000
23 -13.7542 2.00000
24 -13.7406 2.00000
25 -13.7406 2.00000
26 -13.5285 2.00000
27 -13.5285 2.00000
28 -13.1791 2.00000
29 -13.0044 2.00000
30 -12.7167 2.00000
31 -12.7165 2.00000
32 -12.5879 2.00000
33 -12.5879 2.00000
34 -12.5061 2.00000
35 -12.4466 2.00000
36 -12.4465 2.00000
37 -12.3565 2.00000
38 -12.3398 2.00000
39 -12.3397 2.00000
40 -12.2150 2.00000
41 -12.2150 2.00000
42 -12.1787 2.00000
43 -12.1786 2.00000
44 -12.1552 2.00000
45 -12.1551 2.00000
46 -12.1028 2.00000
47 -11.9735 2.00000
48 -11.9734 2.00000
49 -11.9201 2.00000
50 -11.9199 2.00000
51 -11.9185 2.00000
52 -11.7361 2.00000
53 -11.4106 2.00000
54 -11.3578 2.00000
55 -11.1447 2.00000
56 -11.0779 2.00000
57 -11.0119 2.00000
58 -10.6639 2.00000
59 -10.2796 2.00000
60 -10.2790 2.00000
61 -10.1954 2.00000
62 -9.7983 2.00000
63 -9.4779 2.00000
64 -9.3604 2.00000
65 -9.1592 2.00000
66 -9.0962 2.00000
67 -8.8362 2.00000
68 -8.5261 2.00000
69 -8.2694 2.00000
70 -8.0735 2.00000
71 -7.7875 2.00000
72 -7.5261 2.00000
73 -7.5260 2.00000
74 -7.3744 2.00000
75 -7.3743 2.00000
76 -7.1017 2.00000
77 -7.1016 2.00000
78 -7.0868 2.00000
79 -6.8240 2.00000
80 -6.8239 2.00000
81 -6.7984 2.00000
82 -6.6321 2.00000
83 -6.6320 2.00000
84 -6.3949 2.00000
85 -6.3948 2.00000
86 -6.2027 2.00000
87 -6.2027 2.00000
88 -5.9338 2.00000
89 -5.9338 2.00000
90 -5.9018 2.00000
91 -5.9016 2.00000
92 -5.7688 2.00000
93 -5.5872 2.00000
94 -5.5872 2.00000
95 -5.3921 2.00000
96 -5.1666 2.00000
97 -5.1651 2.00000
98 -5.1650 2.00000
99 -5.0978 2.00000
100 -4.9972 2.00000
101 -4.9012 2.00000
102 -4.8853 2.00000
103 -4.8849 2.00000
104 -4.8653 2.00000
105 -4.7437 2.00000
106 -4.6888 2.00000
107 -4.6887 2.00000
108 -4.5567 2.00000
109 -4.4786 2.00000
110 -4.4785 2.00000
111 -4.4490 2.00000
112 -4.3917 2.00000
113 -4.3916 2.00000
114 -4.3317 2.00000
115 -4.2857 2.00000
116 -4.1893 2.00000
117 -4.1892 2.00000
118 -4.0311 2.00000
119 -4.0286 2.00000
120 -4.0285 2.00000
121 -3.9185 2.00000
122 -3.9184 2.00000
123 -3.8576 2.00000
124 -3.7548 2.00000
125 -3.7547 2.00000
126 -3.7282 2.00000
127 -3.6256 2.00000
128 -3.6255 2.00000
129 -3.5396 2.00000
130 -3.5396 2.00000
131 -3.3978 2.00000
132 -3.3919 2.00000
133 -3.3919 2.00000
134 -3.3816 2.00000
135 -3.3815 2.00000
136 -3.2890 2.00000
137 -3.2419 2.00000
138 -3.1274 2.00000
139 -3.1274 2.00000
140 -3.0264 2.00000
141 -2.9780 2.00000
142 -2.9779 2.00000
143 -2.8792 2.00000
144 -2.8791 2.00000
145 -2.7840 2.00000
146 -2.7828 2.00000
147 -2.7827 2.00000
148 -2.7016 2.00000
149 -2.6917 2.00000
150 -2.6916 2.00000
151 -2.6886 2.00000
152 -2.4434 2.00000
153 -2.4100 2.00000
154 -2.4100 2.00000
155 -2.3025 2.00000
156 -2.3011 2.00000
157 -2.3010 2.00000
158 -2.1247 2.00000
159 -2.0945 2.00000
160 -2.0944 2.00000
161 -2.0295 2.00000
162 -2.0294 2.00000
163 -1.9088 2.00000
164 -1.8613 2.00000
165 -1.8612 2.00000
166 -1.7272 2.00000
167 -1.7272 2.00000
168 -1.6556 2.00000
169 -1.6326 2.00000
170 -1.6325 2.00000
171 -1.5429 2.00000
172 -1.5359 2.00000
173 -1.5359 2.00000
174 -1.4750 2.00000
175 -1.4749 2.00000
176 -1.3143 2.00000
177 -1.2143 2.00000
178 -1.2142 2.00000
179 -1.1967 2.00000
180 -1.1224 2.00000
181 -1.1224 2.00000
182 -1.0687 2.00000
183 -0.9919 2.00000
184 -0.9355 2.00000
185 -0.9041 2.00000
186 -0.6299 2.00000
187 -0.6025 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 3.6060: real time 3.6063
FORLOC: cpu time 0.0405: real time 0.0405
FORNL : cpu time 21.3703: real time 21.3724
STRESS: cpu time 137.8852: real time 137.8981
FORCOR: cpu time 0.1845: real time 0.1846
FORHAR: cpu time 0.0815: real time 0.0815
MIXING: cpu time 0.0298: real time 0.0298
OFIELD: cpu time 0.0002: real time 0.0002
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.63181 500.63181 500.63181
Ewald 188008.55190188015.66494************ 0.69701 3.65591 2.41802
Hartree194367.00462194373.41492************ 0.51562 2.80951 2.12533
E(xc) -1996.34777 -1996.34527 -1989.77781 0.00181 0.00061 0.00022
Local ************************383233.46402 -1.22091 -6.50098 -4.54083
n-local 1057.13470 1057.14149 1084.59792 0.01568 -0.01548 -0.00401
augment -199.06189 -199.06803 -207.88536 -0.01342 0.00693 0.00329
Kinetic 7652.63323 7652.33391 7593.32730 -0.25990 0.02367 -0.01997
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -127.7764851 -128.1001101 -46.4488079 -0.2641112 -0.0198217 -0.0179436
in kB -109.2111602 -109.4877640 -39.7000136 -0.2257371 -0.0169417 -0.0153365
external PRESSURE = -86.1329793 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1874.54
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.273E-01 0.778E-01 -.428E+02 -.802E-13 -.412E-13 0.693E-11 0.282E-01 -.778E-01 0.435E+02 0.144E-03 0.350E-03 -.726E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.18716 2.74321 32.52804 -0.783835 -1.606307 -0.903881
1.90954 3.99441 32.52804 1.783537 0.114175 -0.902472
-0.72238 6.05062 32.52804 -1.000396 1.487691 -0.901918
-1.44679 2.67338 26.00405 4.626709 -3.679037 -0.565937
2.09983 3.80447 26.00405 0.872707 5.845713 -0.567173
-0.65304 6.31038 26.00405 -5.498729 -2.166944 -0.566226
-1.45215 2.66672 19.82276 4.696667 -4.037700 -0.952659
2.10828 3.80316 19.82276 1.148504 6.085694 -0.952145
-0.65613 6.31835 19.82276 -5.844937 -2.048221 -0.952265
-1.47365 2.62628 13.63591 4.497375 -3.522374 -1.814459
2.15404 3.80478 13.63592 0.798448 5.650788 -1.813966
-0.68039 6.35719 13.63592 -5.299767 -2.133149 -1.815078
3.01909 0.16353 29.11408 -3.812306 1.808041 1.209075
5.73212 2.53284 29.11408 0.339900 -4.207047 1.209256
2.32372 3.69774 29.11408 3.470755 2.395640 1.208792
3.03740 0.07541 22.91052 -5.730436 2.057541 -0.916531
5.79928 2.59276 22.91052 1.083774 -5.990962 -0.916343
2.23825 3.72595 22.91052 4.646773 3.933362 -0.916717
3.03260 0.07098 16.73421 -5.778450 2.155873 -1.080405
5.80553 2.59081 16.73422 1.022203 -6.081059 -1.081323
2.23683 3.73233 16.73421 4.754074 3.923642 -1.079233
-0.82613 6.30097 10.42240 -2.439723 3.164810 -2.601046
-1.35209 2.52819 10.42240 -1.520845 -3.695433 -2.601085
2.17822 3.95908 10.42240 3.959655 0.529036 -2.600921
7.38329 0.00000 27.18728 -0.000993 -0.000879 3.214441
7.38315 0.00006 20.46191 -0.001723 0.000451 1.966672
0.00001 0.00000 13.73506 0.002963 0.005018 2.088059
0.00012 0.00005 6.89061 0.000047 0.000418 5.033172
0.00000 0.00000 30.53992 -0.002357 -0.001487 5.979545
7.38326 0.00002 23.85965 -0.001446 -0.001189 1.611115
7.38311 0.00006 17.03725 0.000184 0.001942 2.644570
0.00003 0.00001 10.42240 0.001267 0.000988 2.808529
1.14324 6.23940 30.94561 0.552164 3.759936 -0.551574
-2.28345 4.26449 30.94561 -3.533315 -1.404839 -0.550421
1.14021 2.28434 30.94561 2.979681 -2.356854 -0.560680
0.77729 6.19562 24.28741 4.916985 3.399923 1.436345
-2.06256 3.96946 24.28742 -5.403138 2.558644 1.435719
1.28527 2.62315 24.28742 0.486226 -5.956321 1.436305
0.77730 6.20590 18.07097 4.943137 3.497988 1.527134
-2.07147 3.96433 18.07098 -5.501093 2.531124 1.527458
1.29417 2.61801 18.07097 0.558780 -6.029089 1.525878
0.89443 6.28805 11.76729 2.995548 3.341990 1.150008
-2.20119 4.02468 11.76728 -4.393072 0.924312 1.149927
1.30676 2.47548 11.76727 1.393997 -4.269110 1.149593
4.95077 3.81154 27.44336 1.129110 5.580636 1.467389
1.60702 2.38173 27.44336 -5.397801 -1.813908 1.467788
4.51715 0.20085 27.44336 4.268446 -3.768966 1.467574
4.98163 3.77564 21.17432 0.536105 6.045576 1.505682
1.62267 2.42639 21.17432 -5.504051 -2.557515 1.506664
4.47064 0.19208 21.17432 4.966926 -3.488271 1.505621
4.99425 3.78895 14.94943 0.456179 5.919725 1.415552
1.60481 2.43068 14.94944 -5.354002 -2.563144 1.413731
4.47581 0.17446 14.94944 4.899558 -3.354909 1.415608
-2.44039 4.49675 8.09714 2.854567 -0.708018 2.512920
1.01754 2.03230 8.09714 -0.813962 2.824809 2.511602
1.42285 6.25919 8.09715 -2.039733 -2.118533 2.513002
-3.69164 6.39412 28.84541 0.002045 0.003966 -3.070765
-3.69158 6.39409 22.14934 0.000627 -0.000288 -3.111091
-3.69153 6.39409 15.37198 0.001225 -0.001697 -1.191307
3.69158 6.39410 8.70710 -0.000056 0.000426 -7.629922
0.00000 0.00000 32.27892 0.001076 0.002258 -0.067597
-3.69164 6.39411 25.51994 0.000274 -0.000398 -3.325331
-3.69136 6.39401 18.70946 0.001694 -0.000930 -1.428542
3.69157 6.39410 12.08275 0.001731 0.002924 -3.348769
1.73988 6.15588 32.96574 0.108306 -2.286171 -3.364778
-2.50944 4.82296 32.96574 1.930480 1.238795 -3.366233
0.76956 1.80940 32.96574 -2.037490 1.058373 -3.343223
1.86357 5.84332 25.90528 1.370793 0.340361 -1.361463
-2.30060 5.08635 25.90528 -0.979925 1.016748 -1.361355
0.43703 1.85856 25.90528 -0.389607 -1.356077 -1.361674
1.92620 5.85029 19.64867 2.363369 0.596874 -1.707458
-2.33798 5.13713 19.64875 -1.698665 1.748311 -1.710849
0.41175 1.80083 19.64870 -0.665136 -2.345353 -1.708760
1.86076 5.82087 13.40913 1.228753 0.421879 -2.527588
-2.27973 5.09516 13.40909 -0.979408 0.852824 -2.526805
0.41897 1.87222 13.40909 -0.249249 -1.274332 -2.526198
4.22406 4.52623 29.15307 -0.758010 -0.050876 -0.203335
1.35143 1.39503 29.15307 0.422163 -0.629130 -0.203050
5.49944 0.47286 29.15307 0.335890 0.681528 -0.203309
4.11411 4.56093 22.78425 -0.436761 2.324010 -1.621980
1.37634 1.28246 22.78424 -1.793938 -1.540373 -1.622165
5.58452 0.55071 22.78423 2.230569 -0.783633 -1.620968
4.11093 4.53737 16.53483 -0.528460 1.798970 -2.161388
1.39838 1.29146 16.53483 -1.293978 -1.356799 -2.161492
5.56555 0.56533 16.53479 1.821954 -0.441922 -2.159578
4.24005 4.47157 10.03296 -0.407535 1.718952 -0.776920
1.39078 1.43621 10.03296 -1.284540 -1.212910 -0.776527
5.44411 0.48634 10.03297 1.692314 -0.506078 -0.776928
5.00207 2.06757 30.95354 6.580445 2.559870 1.631371
3.09168 3.29814 30.95354 -5.505067 4.416378 1.631553
2.98118 1.02841 30.95354 -1.072912 -6.975543 1.631786
4.92107 1.84015 24.55072 6.014743 1.994988 1.446096
3.32913 3.34169 24.55072 -4.735656 4.211722 1.446415
2.82473 1.21227 24.55072 -1.279224 -6.206791 1.446443
4.92105 1.83527 18.36911 6.185033 1.739707 1.337904
3.33337 3.34412 18.36910 -4.598894 4.486684 1.337530
2.82051 1.21473 18.36911 -1.585928 -6.225964 1.337668
4.95480 1.93116 12.05890 5.987044 1.715809 0.204717
3.23345 3.32540 12.05890 -4.479912 4.326947 0.204606
2.88668 1.13755 12.05890 -1.507172 -6.043049 0.204557
-0.84235 5.21079 27.67720 -1.166977 6.656048 1.482967
-0.39986 3.05922 27.67720 -5.180269 -4.338717 1.482985
1.24221 4.51822 27.67720 6.347787 -2.317357 1.482185
-0.87192 5.17827 21.45707 -1.600244 6.185284 1.134046
-0.35691 3.04988 21.45707 -4.556188 -4.478315 1.134046
1.22882 4.56009 21.45707 6.156753 -1.706285 1.134081
-0.86388 5.18851 15.26570 -1.543843 6.085705 1.270105
-0.36982 3.05174 15.26569 -4.498675 -4.379645 1.270057
1.23366 4.54798 15.26569 6.042577 -1.706346 1.270064
-0.58806 5.54662 8.50769 -0.709618 1.173618 1.691431
-0.81784 3.11153 8.50769 -0.661292 -1.200993 1.691701
1.40590 4.13008 8.50769 1.371033 0.028181 1.691443
0.53015 1.78431 38.05464 -0.000893 -0.006389 -0.118675
-----------------------------------------------------------------------------------
total drift: 0.001044 0.000312 -0.018793
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -657.1665324469 eV
energy without entropy= -657.1026553809 energy(sigma->0) = -657.14524009
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.1843: real time 0.1843
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0575: real time 0.0575
FEWALD: cpu time 0.0047: real time 0.0046
ORTHCH: cpu time 17.8030: real time 17.8054
LOOP+: cpu time 5326.5502: real time 5328.2149
--------------------------------------- Iteration 2( 1) ---------------------------------------
POTLOK: cpu time 0.2164: real time 0.2164
SETDIJ: cpu time 0.0081: real time 0.0081
EDDAV: cpu time 132.3250: real time 132.3384
CHARGE: cpu time 3.6710: real time 3.6712
MIXING: cpu time 0.0114: real time 0.0114
--------------------------------------------
LOOP: cpu time 136.2318: real time 136.2455
eigenvalue-minimisations : 2828
total energy-change (2. order) :-0.4110902E+02 (-0.1300979E+04)
number of electron 518.9999987 magnetization
augmentation part 4.5324774 magnetization
free energy = -0.698275546464E+03 energy without entropy= -0.698265706709E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 2) ---------------------------------------
POTLOK: cpu time 0.1727: real time 0.1727
SETDIJ: cpu time 0.0114: real time 0.0114
EDDAV: cpu time 140.0557: real time 140.0719
CHARGE: cpu time 3.6194: real time 3.6195
MIXING: cpu time 0.0085: real time 0.0085
--------------------------------------------
LOOP: cpu time 143.8676: real time 143.8839
eigenvalue-minimisations : 3388
total energy-change (2. order) :-0.9424157E+02 (-0.9961985E+02)
number of electron 518.9999952 magnetization
augmentation part 3.1130861 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6588
0.6588
free energy = -0.792517119604E+03 energy without entropy= -0.792459013392E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 3) ---------------------------------------
POTLOK: cpu time 0.1762: real time 0.1763
SETDIJ: cpu time 0.0135: real time 0.0135
EDDAV: cpu time 163.6269: real time 163.6430
CHARGE: cpu time 0.5875: real time 0.5876
MIXING: cpu time 0.0026: real time 0.0026
--------------------------------------------
LOOP: cpu time 164.4068: real time 164.4230
eigenvalue-minimisations : 4312
total energy-change (2. order) :-0.1845924E+03 (-0.1361262E+03)
number of electron 519.0000032 magnetization
augmentation part 1.5198386 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4713
0.6444 0.2982
free energy = -0.977109538441E+03 energy without entropy= -0.977136365657E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 4) ---------------------------------------
POTLOK: cpu time 0.0646: real time 0.0646
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 219.5840: real time 219.6413
CHARGE: cpu time 0.6344: real time 0.6344
MIXING: cpu time 0.0023: real time 0.0023
--------------------------------------------
LOOP: cpu time 220.2920: real time 220.3493
eigenvalue-minimisations : 4872
total energy-change (2. order) : 0.8702631E+02 (-0.3321090E+03)
number of electron 519.0000007 magnetization
augmentation part 0.9745010 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3666
0.6043 0.4114 0.0841
free energy = -0.890083232884E+03 energy without entropy= -0.890047472937E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 5) ---------------------------------------
POTLOK: cpu time 0.0654: real time 0.0654
SETDIJ: cpu time 0.0095: real time 0.0095
EDDAV: cpu time 175.2170: real time 175.2341
CHARGE: cpu time 1.0979: real time 1.0981
MIXING: cpu time 0.0024: real time 0.0024
--------------------------------------------
LOOP: cpu time 176.3921: real time 176.4094
eigenvalue-minimisations : 3976
total energy-change (2. order) : 0.4600213E+02 (-0.1921858E+03)
number of electron 518.9999977 magnetization
augmentation part 1.9767917 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3041
0.5655 0.4269 0.1483 0.0757
free energy = -0.844081105115E+03 energy without entropy= -0.844065025632E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 6) ---------------------------------------
POTLOK: cpu time 0.0651: real time 0.0651
SETDIJ: cpu time 0.0090: real time 0.0090
EDDAV: cpu time 156.3117: real time 156.3274
CHARGE: cpu time 0.5984: real time 0.5984
MIXING: cpu time 0.0026: real time 0.0026
--------------------------------------------
LOOP: cpu time 156.9868: real time 157.0025
eigenvalue-minimisations : 3724
total energy-change (2. order) : 0.6990773E+02 (-0.8116654E+02)
number of electron 518.9999979 magnetization
augmentation part 5.5431216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2857
0.4952 0.3680 0.3680 0.1256 0.0719
free energy = -0.774173377981E+03 energy without entropy= -0.774132641985E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 7) ---------------------------------------
POTLOK: cpu time 0.0628: real time 0.0628
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 146.4088: real time 146.4222
CHARGE: cpu time 0.7235: real time 0.7236
MIXING: cpu time 0.0027: real time 0.0027
--------------------------------------------
LOOP: cpu time 147.2046: real time 147.2182
eigenvalue-minimisations : 3472
total energy-change (2. order) :-0.3373897E+00 (-0.7830323E+01)
number of electron 518.9999984 magnetization
augmentation part 5.1474734 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3445
0.4686 0.4686 0.4650 0.4650 0.1271 0.0723
free energy = -0.774510767674E+03 energy without entropy= -0.774536221942E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 8) ---------------------------------------
POTLOK: cpu time 0.0611: real time 0.0611
SETDIJ: cpu time 0.0063: real time 0.0063
EDDAV: cpu time 144.7464: real time 144.7905
CHARGE: cpu time 0.7668: real time 0.7668
MIXING: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 145.5836: real time 145.6277
eigenvalue-minimisations : 3444
total energy-change (2. order) : 0.2689109E+01 (-0.1059420E+01)
number of electron 518.9999984 magnetization
augmentation part 4.8978170 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4538
0.8200 0.8200 0.4765 0.4765 0.3858 0.1253 0.0723
free energy = -0.771821658625E+03 energy without entropy= -0.771791075887E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 9) ---------------------------------------
POTLOK: cpu time 0.0621: real time 0.0621
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 149.8865: real time 149.9086
CHARGE: cpu time 2.3185: real time 2.3190
MIXING: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 152.2769: real time 152.2995
eigenvalue-minimisations : 3332
total energy-change (2. order) : 0.5286660E+01 (-0.9073842E+00)
number of electron 518.9999984 magnetization
augmentation part 4.2925535 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5524
1.1560 1.1560 0.5334 0.5334 0.4212 0.4212 0.1254 0.0723
free energy = -0.766534999086E+03 energy without entropy= -0.766514937477E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 10) ---------------------------------------
POTLOK: cpu time 0.0635: real time 0.0635
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 156.3655: real time 156.3863
CHARGE: cpu time 3.6136: real time 3.6139
MIXING: cpu time 0.0135: real time 0.0135
--------------------------------------------
LOOP: cpu time 160.0638: real time 160.0850
eigenvalue-minimisations : 3472
total energy-change (2. order) :-0.1546010E+02 (-0.1198543E+01)
number of electron 518.9999959 magnetization
augmentation part 2.2159089 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5075
1.0426 1.0426 0.6796 0.6796 0.3373 0.3373 0.0723 0.1255 0.2506
free energy = -0.781995099297E+03 energy without entropy= -0.781972434244E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 11) ---------------------------------------
POTLOK: cpu time 0.1730: real time 0.1730
SETDIJ: cpu time 0.0109: real time 0.0109
EDDAV: cpu time 144.1220: real time 144.1371
CHARGE: cpu time 0.6593: real time 0.6593
MIXING: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 144.9685: real time 144.9836
eigenvalue-minimisations : 3276
total energy-change (2. order) : 0.1676060E+02 (-0.2760394E+00)
number of electron 518.9999973 magnetization
augmentation part 3.1782991 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5520
1.2353 1.2353 0.7334 0.7334 0.0723 0.1255 0.3486 0.3486 0.3439 0.3439
free energy = -0.765234501283E+03 energy without entropy= -0.765062971243E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 12) ---------------------------------------
POTLOK: cpu time 0.0629: real time 0.0629
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 150.4855: real time 150.5015
CHARGE: cpu time 0.5982: real time 0.5983
MIXING: cpu time 0.0038: real time 0.0038
--------------------------------------------
LOOP: cpu time 151.1571: real time 151.1732
eigenvalue-minimisations : 3640
total energy-change (2. order) :-0.7132441E+00 (-0.5793578E+01)
number of electron 518.9999989 magnetization
augmentation part 4.0392930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5936
1.4354 1.4354 0.7481 0.7481 0.4891 0.4891 0.0723 0.1255 0.3357 0.3255
0.3255
free energy = -0.765947745380E+03 energy without entropy= -0.765930640322E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 13) ---------------------------------------
POTLOK: cpu time 0.0634: real time 0.0634
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 137.9025: real time 137.9179
CHARGE: cpu time 0.7015: real time 0.7015
MIXING: cpu time 0.0039: real time 0.0039
--------------------------------------------
LOOP: cpu time 138.6781: real time 138.6935
eigenvalue-minimisations : 3164
total energy-change (2. order) : 0.3416716E+00 (-0.2077055E+00)
number of electron 518.9999989 magnetization
augmentation part 3.9199532 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6232
1.5207 1.5207 0.7275 0.7275 0.7087 0.7087 0.3409 0.3409 0.0723 0.1255
0.3423 0.3423
free energy = -0.765606073735E+03 energy without entropy= -0.765611911427E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 14) ---------------------------------------
POTLOK: cpu time 0.0644: real time 0.0644
SETDIJ: cpu time 0.0073: real time 0.0073
EDDAV: cpu time 174.0535: real time 174.0720
CHARGE: cpu time 0.6991: real time 0.6992
MIXING: cpu time 0.0041: real time 0.0041
--------------------------------------------
LOOP: cpu time 174.8284: real time 174.8469
eigenvalue-minimisations : 3360
total energy-change (2. order) : 0.6463890E+00 (-0.5281174E-01)
number of electron 518.9999989 magnetization
augmentation part 3.8259392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6645
1.6457 1.6457 0.7179 0.7179 0.8836 0.8836 0.5705 0.0723 0.1255 0.3381
0.3381 0.3494 0.3494
free energy = -0.764959684739E+03 energy without entropy= -0.764933937671E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 15) ---------------------------------------
POTLOK: cpu time 0.0638: real time 0.0638
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 147.7068: real time 147.7244
CHARGE: cpu time 0.6033: real time 0.6036
MIXING: cpu time 0.0045: real time 0.0045
--------------------------------------------
LOOP: cpu time 148.3851: real time 148.4029
eigenvalue-minimisations : 3360
total energy-change (2. order) : 0.4257061E+00 (-0.1244192E-01)
number of electron 518.9999988 magnetization
augmentation part 3.8323550 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7114
1.7631 1.7631 1.1040 1.1040 0.7208 0.7208 0.6101 0.6101 0.0723 0.1255
0.3374 0.3374 0.3455 0.3455
free energy = -0.764533978599E+03 energy without entropy= -0.764558232362E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 16) ---------------------------------------
POTLOK: cpu time 0.0630: real time 0.0630
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 129.7278: real time 129.7400
CHARGE: cpu time 0.6039: real time 0.6040
MIXING: cpu time 0.0050: real time 0.0050
--------------------------------------------
LOOP: cpu time 130.4065: real time 130.4187
eigenvalue-minimisations : 3164
total energy-change (2. order) : 0.4219262E+00 (-0.8534560E-02)
number of electron 518.9999989 magnetization
augmentation part 3.8998735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7594
2.0630 1.6216 1.6216 1.0871 0.7257 0.7257 0.7217 0.7217 0.5331 0.0723
0.1255 0.3381 0.3381 0.3482 0.3482
free energy = -0.764112052404E+03 energy without entropy= -0.764200042446E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 17) ---------------------------------------
POTLOK: cpu time 0.0670: real time 0.0670
SETDIJ: cpu time 0.0079: real time 0.0079
EDDAV: cpu time 159.8789: real time 159.9045
CHARGE: cpu time 0.6699: real time 0.6699
MIXING: cpu time 0.0045: real time 0.0045
--------------------------------------------
LOOP: cpu time 160.6282: real time 160.6538
eigenvalue-minimisations : 3332
total energy-change (2. order) :-0.1690743E+01 (-0.2197471E+01)
number of electron 518.9999959 magnetization
augmentation part 1.9793197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7283
2.0633 1.6895 1.6895 1.1067 0.7246 0.7246 0.7459 0.7459 0.5422 0.3378
0.3378 0.3474 0.3474 0.1255 0.0723 0.0530
free energy = -0.765802794960E+03 energy without entropy= -0.765895266912E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 18) ---------------------------------------
POTLOK: cpu time 0.0643: real time 0.0643
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 165.5252: real time 165.5448
CHARGE: cpu time 0.6917: real time 0.6917
MIXING: cpu time 0.0049: real time 0.0049
--------------------------------------------
LOOP: cpu time 166.2928: real time 166.3125
eigenvalue-minimisations : 3416
total energy-change (2. order) : 0.1801064E+01 (-0.9159185E+00)
number of electron 518.9999976 magnetization
augmentation part 3.3781804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6935
2.0638 1.6820 1.6820 1.1052 0.7245 0.7245 0.7534 0.7534 0.5426 0.3379
0.3379 0.3476 0.3476 0.1255 0.0723 0.0951 0.0951
free energy = -0.764001730976E+03 energy without entropy= -0.763889862262E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 19) ---------------------------------------
POTLOK: cpu time 0.0631: real time 0.0631
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 125.6241: real time 125.6378
CHARGE: cpu time 3.6030: real time 3.6035
MIXING: cpu time 0.0208: real time 0.0208
--------------------------------------------
LOOP: cpu time 129.3178: real time 129.3320
eigenvalue-minimisations : 3220
total energy-change (2. order) :-0.1158357E+00 (-0.5881762E-02)
number of electron 518.9999978 magnetization
augmentation part 3.1820128 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6962
2.0659 1.7004 1.7004 1.0862 0.7233 0.7233 0.7744 0.7744 0.5575 0.0723
0.1255 0.3477 0.3477 0.3372 0.3372 0.3826 0.3826 0.0931
free energy = -0.764117566651E+03 energy without entropy= -0.763981096029E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 20) ---------------------------------------
POTLOK: cpu time 0.1725: real time 0.1725
SETDIJ: cpu time 0.0116: real time 0.0116
EDDAV: cpu time 152.6354: real time 152.6539
CHARGE: cpu time 0.6099: real time 0.6101
MIXING: cpu time 0.0067: real time 0.0067
--------------------------------------------
LOOP: cpu time 153.4362: real time 153.4549
eigenvalue-minimisations : 3444
total energy-change (2. order) : 0.1088572E+00 (-0.1702476E-01)
number of electron 518.9999982 magnetization
augmentation part 3.4714844 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7256
2.2503 1.8026 1.8026 0.7233 0.7233 0.9328 0.9328 0.8806 0.6365 0.6365
0.5229 0.3377 0.3377 0.0723 0.1255 0.3484 0.3484 0.2765 0.0959
free energy = -0.764008709422E+03 energy without entropy= -0.763900183106E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 21) ---------------------------------------
POTLOK: cpu time 0.0667: real time 0.0667
SETDIJ: cpu time 0.0072: real time 0.0071
EDDAV: cpu time 162.4028: real time 162.4201
CHARGE: cpu time 0.6012: real time 0.6012
MIXING: cpu time 0.0057: real time 0.0057
--------------------------------------------
LOOP: cpu time 163.0836: real time 163.1008
eigenvalue-minimisations : 3388
total energy-change (2. order) :-0.1054092E+00 (-0.1202701E-01)
number of electron 518.9999978 magnetization
augmentation part 3.2016187 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7231
2.3252 1.8316 1.8316 0.7241 0.7241 0.9858 0.9858 0.8416 0.7112 0.7112
0.5345 0.3376 0.3376 0.0723 0.1255 0.3503 0.3503 0.2928 0.2928 0.0955
free energy = -0.764114118633E+03 energy without entropy= -0.763963213694E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 22) ---------------------------------------
POTLOK: cpu time 0.0624: real time 0.0624
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 139.5744: real time 139.5921
CHARGE: cpu time 0.6037: real time 0.6040
MIXING: cpu time 0.0058: real time 0.0058
--------------------------------------------
LOOP: cpu time 140.2532: real time 140.2712
eigenvalue-minimisations : 3248
total energy-change (2. order) : 0.4319914E-01 (-0.6426001E-03)
number of electron 518.9999979 magnetization
augmentation part 3.2790478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7271
2.2919 1.8967 1.8967 0.7247 0.7247 1.0080 1.0080 0.8844 0.8844 0.6205
0.6205 0.4982 0.3375 0.3375 0.0723 0.1255 0.3449 0.3449 0.2867 0.2655
0.0956
free energy = -0.764070919494E+03 energy without entropy= -0.763924522848E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 23) ---------------------------------------
POTLOK: cpu time 0.0626: real time 0.0626
SETDIJ: cpu time 0.0073: real time 0.0073
EDDAV: cpu time 161.4466: real time 161.4643
CHARGE: cpu time 0.7428: real time 0.7429
MIXING: cpu time 0.0093: real time 0.0093
--------------------------------------------
LOOP: cpu time 162.2685: real time 162.2863
eigenvalue-minimisations : 3472
total energy-change (2. order) : 0.7305178E-01 (-0.1094866E-01)
number of electron 518.9999983 magnetization
augmentation part 3.5359723 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7288
2.2381 1.8947 1.8947 1.0587 1.0587 0.7245 0.7245 0.9951 0.9951 0.6789
0.6789 0.5426 0.3375 0.3375 0.0723 0.1255 0.3461 0.3461 0.3236 0.3236
0.2419 0.0956
free energy = -0.763997867718E+03 energy without entropy= -0.763901650154E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 24) ---------------------------------------
POTLOK: cpu time 0.0919: real time 0.0919
SETDIJ: cpu time 0.0103: real time 0.0103
EDDAV: cpu time 144.4579: real time 144.4815
CHARGE: cpu time 3.7947: real time 3.7953
MIXING: cpu time 0.0237: real time 0.0237
--------------------------------------------
LOOP: cpu time 148.3785: real time 148.4028
eigenvalue-minimisations : 3500
total energy-change (2. order) : 0.3932920E-02 (-0.5104025E-03)
number of electron 518.9999985 magnetization
augmentation part 3.6731647 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7421
2.2057 1.8851 1.8851 1.1761 1.1761 1.1188 1.1188 0.7241 0.7241 0.6984
0.6984 0.4856 0.4856 0.3375 0.3375 0.0723 0.1255 0.4726 0.3462 0.3462
0.3062 0.2479 0.0956
free energy = -0.763993934798E+03 energy without entropy= -0.763949770673E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 25) ---------------------------------------
POTLOK: cpu time 0.1797: real time 0.1798
SETDIJ: cpu time 0.0118: real time 0.0118
EDDAV: cpu time 151.3919: real time 151.4105
CHARGE: cpu time 0.7205: real time 0.7206
MIXING: cpu time 0.0068: real time 0.0068
--------------------------------------------
LOOP: cpu time 152.3108: real time 152.3295
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4542034E-02 (-0.3791532E-03)
number of electron 518.9999984 magnetization
augmentation part 3.6110648 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7948
2.3871 1.9619 1.9619 1.4131 1.4131 1.3055 1.3055 0.7241 0.7241 0.7551
0.7551 0.6150 0.5524 0.4919 0.4919 0.3375 0.3375 0.0723 0.1255 0.3466
0.3466 0.3081 0.2468 0.0956
free energy = -0.763998476832E+03 energy without entropy= -0.763932580412E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 26) ---------------------------------------
POTLOK: cpu time 0.0628: real time 0.0629
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 147.1220: real time 147.1356
CHARGE: cpu time 0.6048: real time 0.6048
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 147.8037: real time 147.8175
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.1505260E-02 (-0.1385554E-03)
number of electron 518.9999985 magnetization
augmentation part 3.6661495 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8232
2.3443 2.3443 2.0728 2.0728 1.3345 1.3345 1.0621 0.7242 0.7242 0.7467
0.7467 0.7110 0.7110 0.0723 0.1255 0.3375 0.3375 0.5062 0.4646 0.4646
0.3466 0.3466 0.3077 0.2467 0.0956
free energy = -0.763996971572E+03 energy without entropy= -0.763954142027E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 27) ---------------------------------------
POTLOK: cpu time 0.0644: real time 0.0644
SETDIJ: cpu time 0.0072: real time 0.0072
EDDAV: cpu time 148.2284: real time 148.2475
CHARGE: cpu time 1.4220: real time 1.4221
MIXING: cpu time 0.0083: real time 0.0083
--------------------------------------------
LOOP: cpu time 149.7301: real time 149.7494
eigenvalue-minimisations : 3584
total energy-change (2. order) :-0.2833859E-02 (-0.1436532E-03)
number of electron 518.9999986 magnetization
augmentation part 3.7206003 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8326
2.4302 2.4302 2.1880 2.1880 1.3691 1.3691 0.7242 0.7242 1.0129 0.7885
0.7885 0.7393 0.7393 0.0723 0.1255 0.3375 0.3375 0.4775 0.4775 0.5284
0.4556 0.3466 0.3466 0.3087 0.2467 0.0956
free energy = -0.763999805431E+03 energy without entropy= -0.763982139780E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 28) ---------------------------------------
POTLOK: cpu time 0.0659: real time 0.0659
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 135.8878: real time 135.9023
CHARGE: cpu time 0.6038: real time 0.6039
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 136.5723: real time 136.5868
eigenvalue-minimisations : 3416
total energy-change (2. order) : 0.6842696E-03 (-0.4546905E-04)
number of electron 518.9999985 magnetization
augmentation part 3.7075978 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8337
2.3827 2.3827 2.1901 1.8915 1.4831 1.4831 1.1678 0.7242 0.7242 0.9338
0.9338 0.7391 0.7391 0.6361 0.3375 0.3375 0.5257 0.4855 0.4855 0.0723
0.1255 0.3467 0.3467 0.3854 0.3088 0.2467 0.0956
free energy = -0.763999121161E+03 energy without entropy= -0.763975494798E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 29) ---------------------------------------
POTLOK: cpu time 0.0640: real time 0.0640
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 159.3063: real time 159.3297
CHARGE: cpu time 0.6614: real time 0.6615
MIXING: cpu time 0.0100: real time 0.0100
--------------------------------------------
LOOP: cpu time 160.0486: real time 160.0721
eigenvalue-minimisations : 3444
total energy-change (2. order) : 0.2499992E-03 (-0.1405324E-04)
number of electron 518.9999985 magnetization
augmentation part 3.6952130 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8523
2.5164 2.5164 1.8253 1.8253 1.6689 1.6689 1.2096 1.2096 0.7242 0.7242
0.9762 0.8652 0.7115 0.7115 0.6424 0.4946 0.4946 0.3375 0.3375 0.0723
0.1255 0.4779 0.3466 0.3466 0.3838 0.3086 0.2467 0.0956
free energy = -0.763998871162E+03 energy without entropy= -0.763969857381E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 30) ---------------------------------------
POTLOK: cpu time 0.0679: real time 0.0679
SETDIJ: cpu time 0.0071: real time 0.0071
EDDAV: cpu time 128.8153: real time 128.8322
CHARGE: cpu time 0.5951: real time 0.5954
MIXING: cpu time 0.0082: real time 0.0082
--------------------------------------------
LOOP: cpu time 129.4936: real time 129.5108
eigenvalue-minimisations : 2548
total energy-change (2. order) :-0.4114691E-03 (-0.5765734E-05)
number of electron 518.9999985 magnetization
augmentation part 3.6994073 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8683
2.5951 2.5951 2.0111 2.0111 1.6801 1.3858 1.3858 1.1922 1.1922 0.7242
0.7242 0.7260 0.7260 0.7693 0.7693 0.6121 0.0723 0.1255 0.3375 0.3375
0.4962 0.4962 0.4946 0.3467 0.3467 0.3762 0.3086 0.2467 0.0956
free energy = -0.763999282631E+03 energy without entropy= -0.763971835273E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 31) ---------------------------------------
POTLOK: cpu time 0.0645: real time 0.0645
SETDIJ: cpu time 0.0078: real time 0.0078
EDDAV: cpu time 106.5757: real time 106.6010
CHARGE: cpu time 0.6047: real time 0.6048
MIXING: cpu time 0.0087: real time 0.0087
--------------------------------------------
LOOP: cpu time 107.2613: real time 107.2867
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.3361048E-03 (-0.5649223E-05)
number of electron 518.9999985 magnetization
augmentation part 3.6826393 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8739
2.5897 2.5897 2.1151 1.9213 1.9213 1.5297 1.5297 0.7242 0.7242 1.0957
1.0957 0.7490 0.7490 0.8137 0.7449 0.7449 0.0723 0.1255 0.3375 0.3375
0.5610 0.4878 0.4878 0.4480 0.3466 0.3466 0.3784 0.3085 0.2467 0.0956
free energy = -0.763998946526E+03 energy without entropy= -0.763963496258E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 32) ---------------------------------------
POTLOK: cpu time 0.0627: real time 0.0627
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 104.9513: real time 104.9709
CHARGE: cpu time 0.7418: real time 0.7419
MIXING: cpu time 0.0200: real time 0.0200
--------------------------------------------
LOOP: cpu time 105.7826: real time 105.8024
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.6572009E-04 (-0.3482084E-05)
number of electron 518.9999985 magnetization
augmentation part 3.6733500 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8990
2.7871 2.7871 2.4084 1.9999 1.9999 1.4854 1.4854 1.1738 1.1738 0.7242
0.7242 1.0299 0.8044 0.8044 0.7263 0.7263 0.5925 0.4970 0.4970 0.3375
0.3375 0.0723 0.1255 0.4656 0.3960 0.3467 0.3467 0.3086 0.3630 0.2467
0.0956
free energy = -0.763999012246E+03 energy without entropy= -0.763959300313E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 33) ---------------------------------------
POTLOK: cpu time 0.0691: real time 0.0691
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 105.4463: real time 105.4576
CHARGE: cpu time 0.6044: real time 0.6045
MIXING: cpu time 0.0094: real time 0.0094
--------------------------------------------
LOOP: cpu time 106.1361: real time 106.1475
eigenvalue-minimisations : 2324
total energy-change (2. order) :-0.7892934E-04 (-0.3304599E-05)
number of electron 518.9999985 magnetization
augmentation part 3.6743616 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9215
2.7882 2.7882 2.7232 2.1265 2.1265 1.5442 1.5442 1.2507 1.2507 0.7242
0.7242 0.9955 0.8604 0.8604 0.7170 0.7170 0.6530 0.6530 0.0723 0.1255
0.3375 0.3375 0.4988 0.4988 0.4868 0.2467 0.3466 0.3466 0.3085 0.3803
0.3592 0.0956
free energy = -0.763999091176E+03 energy without entropy= -0.763959800557E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 34) ---------------------------------------
POTLOK: cpu time 0.0655: real time 0.0655
SETDIJ: cpu time 0.0078: real time 0.0078
EDDAV: cpu time 110.2112: real time 110.2250
CHARGE: cpu time 0.6060: real time 0.6060
MIXING: cpu time 0.0111: real time 0.0111
--------------------------------------------
LOOP: cpu time 110.9016: real time 110.9153
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.1321834E-03 (-0.2496658E-05)
number of electron 518.9999985 magnetization
augmentation part 3.6756423 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9445
3.1095 2.8381 2.8381 2.2189 2.2189 1.6084 1.6084 1.2835 1.2835 0.7242
0.7242 0.9111 0.9111 0.8226 0.7935 0.7935 0.7201 0.7201 0.6121 0.0723
0.1255 0.3375 0.3375 0.4970 0.4970 0.4797 0.2467 0.3466 0.3466 0.3085
0.3814 0.3562 0.0956
free energy = -0.763999223359E+03 energy without entropy= -0.763960606887E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 35) ---------------------------------------
POTLOK: cpu time 0.1271: real time 0.1271
SETDIJ: cpu time 0.0315: real time 0.0315
EDDAV: cpu time 107.3812: real time 107.4041
CHARGE: cpu time 0.5996: real time 0.5996
MIXING: cpu time 0.0099: real time 0.0099
--------------------------------------------
LOOP: cpu time 108.1493: real time 108.1723
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.1313822E-03 (-0.1946658E-05)
number of electron 518.9999985 magnetization
augmentation part 3.6760161 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9620
3.9404 2.3762 2.3762 2.2886 2.2886 1.7472 1.7472 1.3029 1.3029 1.1356
1.1356 0.7242 0.7242 0.8830 0.8830 0.7160 0.7160 0.7725 0.6596 0.0723
0.1255 0.3375 0.3375 0.4975 0.4975 0.5591 0.4811 0.2467 0.3466 0.3466
0.3085 0.3811 0.3562 0.0956
free energy = -0.763999354741E+03 energy without entropy= -0.763960836583E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 36) ---------------------------------------
POTLOK: cpu time 0.0630: real time 0.0630
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 89.0885: real time 89.0981
CHARGE: cpu time 0.5983: real time 0.5983
MIXING: cpu time 0.0102: real time 0.0102
--------------------------------------------
LOOP: cpu time 89.7669: real time 89.7766
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.5329565E-04 (-0.7632274E-06)
number of electron 518.9999985 magnetization
augmentation part 3.6739654 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9836
4.1821 2.4496 2.4375 2.4375 2.3175 2.3175 1.4328 1.4328 1.2945 1.2945
0.7242 0.7242 0.9386 0.9386 0.9291 0.7681 0.7681 0.7139 0.7139 0.0723
0.1255 0.3375 0.3375 0.5903 0.5903 0.4972 0.4972 0.4805 0.2467 0.3466
0.3466 0.3085 0.3812 0.3563 0.0956
free energy = -0.763999408037E+03 energy without entropy= -0.763959852869E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 37) ---------------------------------------
POTLOK: cpu time 0.0627: real time 0.0627
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 104.6219: real time 104.6353
CHARGE: cpu time 3.7543: real time 3.7548
MIXING: cpu time 0.0348: real time 0.0348
--------------------------------------------
LOOP: cpu time 108.4806: real time 108.4945
eigenvalue-minimisations : 1876
total energy-change (2. order) :-0.2173875E-04 (-0.3521514E-06)
number of electron 518.9999985 magnetization
augmentation part 3.6703495 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0013
4.6188 2.7427 2.7427 2.5030 2.1608 2.1608 1.4456 1.4456 1.2432 1.2432
1.0771 1.0771 0.7242 0.7242 0.9305 0.7887 0.7887 0.7242 0.7242 0.6157
0.6157 0.0723 0.1255 0.3375 0.3375 0.4976 0.4976 0.5186 0.4837 0.2467
0.3466 0.3466 0.3085 0.3812 0.3564 0.0956
free energy = -0.763999429776E+03 energy without entropy= -0.763958167773E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 38) ---------------------------------------
POTLOK: cpu time 0.1814: real time 0.1815
SETDIJ: cpu time 0.0167: real time 0.0167
EDDAV: cpu time 95.2712: real time 95.2911
CHARGE: cpu time 0.6192: real time 0.6194
MIXING: cpu time 0.0349: real time 0.0349
--------------------------------------------
LOOP: cpu time 96.1233: real time 96.1436
eigenvalue-minimisations : 1820
total energy-change (2. order) :-0.1812085E-04 (-0.3152697E-06)
number of electron 518.9999985 magnetization
augmentation part 3.6704638 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0417
5.9978 2.7759 2.7759 2.4637 2.0990 2.0990 1.6130 1.6130 1.2143 1.2143
1.2040 1.2040 0.7242 0.7242 0.8549 0.8549 0.8980 0.7208 0.7208 0.7582
0.0723 0.1255 0.3375 0.3375 0.6420 0.4974 0.4974 0.5673 0.4805 0.0956
0.2467 0.3085 0.3466 0.3466 0.3814 0.3564 0.3743
free energy = -0.763999447897E+03 energy without entropy= -0.763958122986E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 39) ---------------------------------------
POTLOK: cpu time 0.1814: real time 0.1814
SETDIJ: cpu time 0.0121: real time 0.0121
EDDAV: cpu time 91.7289: real time 91.7424
--------------------------------------------
LOOP: cpu time 91.9238: real time 91.9374
eigenvalue-minimisations : 1764
total energy-change (2. order) :-0.9391733E-05 (-0.1493517E-06)
number of electron 518.9999985 magnetization
augmentation part 3.6704638 magnetization
free energy = -0.763999457288E+03 energy without entropy= -0.763958377874E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
1 -64.8176 2 -64.8182 3 -64.8182 4 -67.0359 5 -67.0355
6 -67.0357 7 -67.1990 8 -67.1985 9 -67.1986 10 -66.8791
11 -66.8791 12 -66.8788 13 -66.4470 14 -66.4475 15 -66.4476
16 -67.1375 17 -67.1374 18 -67.1371 19 -67.1821 20 -67.1818
21 -67.1816 22 -66.4122 23 -66.4121 24 -66.4120 25 -65.7039
26 -67.0814 27 -67.3674 28 -67.9361 29 -66.7208 30 -66.3548
31 -67.3229 32 -67.5418 33 -66.0996 34 -66.0988 35 -66.0974
36 -67.3416 37 -67.3414 38 -67.3411 39 -67.2910 40 -67.2903
41 -67.2901 42 -67.0484 43 -67.0482 44 -67.0474 45 -67.0450
46 -67.0435 47 -67.0446 48 -67.2760 49 -67.2757 50 -67.2760
51 -67.2963 52 -67.2959 53 -67.2964 54 -66.5073 55 -66.5071
56 -66.5072 57 -67.6446 58 -67.7514 59 -66.3733 60 -68.3019
61 -67.3435 62 -67.8813 63 -67.2273 64 -65.9446 65 -87.0085
66 -87.0079 67 -87.0167 68 -88.6864 69 -88.6864 70 -88.6860
71 -88.6599 72 -88.6595 73 -88.6597 74 -88.5524 75 -88.5519
76 -88.5516 77 -88.1827 78 -88.1796 79 -88.1822 80 -88.7287
81 -88.7285 82 -88.7288 83 -88.6168 84 -88.6164 85 -88.6169
86 -88.4756 87 -88.4754 88 -88.4755 89 -87.2697 90 -87.2700
91 -87.2700 92 -89.3433 93 -89.3433 94 -89.3434 95 -89.3450
96 -89.3449 97 -89.3450 98 -88.7502 99 -88.7502 100 -88.7500
101 -88.9066 102 -88.9069 103 -88.9070 104 -89.3441 105 -89.3444
106 -89.3442 107 -89.2837 108 -89.2837 109 -89.2838 110 -87.7041
111 -87.7042 112 -87.7043 113 -73.0242
E-fermi : 3.0742 XC(G=0): -7.6857 alpha+bet : -9.1424
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -18.3685 2.00000
3 -17.9232 2.00000
4 -17.6032 2.00000
5 -17.3484 2.00000
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52 -12.2177 2.00000
53 -12.2174 2.00000
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55 -12.0975 2.00000
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57 -11.0711 2.00000
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63 -8.9936 2.00000
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73 -7.8258 2.00000
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83 -6.8101 2.00000
84 -6.7460 2.00000
85 -6.7458 2.00000
86 -6.5896 2.00000
87 -6.5895 2.00000
88 -6.3600 2.00000
89 -6.3195 2.00000
90 -6.3192 2.00000
91 -6.1934 2.00000
92 -6.1932 2.00000
93 -6.0853 2.00000
94 -5.9985 2.00000
95 -5.9258 2.00000
96 -5.9257 2.00000
97 -5.7823 2.00000
98 -5.6110 2.00000
99 -5.6108 2.00000
100 -5.5869 2.00000
101 -5.5125 2.00000
102 -5.4182 2.00000
103 -5.2360 2.00000
104 -5.2359 2.00000
105 -5.1308 2.00000
106 -5.0639 2.00000
107 -5.0418 2.00000
108 -5.0408 2.00000
109 -4.9304 2.00000
110 -4.9303 2.00000
111 -4.8622 2.00000
112 -4.7831 2.00000
113 -4.7369 2.00000
114 -4.7368 2.00000
115 -4.6002 2.00000
116 -4.6001 2.00000
117 -4.5549 2.00000
118 -4.5287 2.00000
119 -4.5112 2.00000
120 -4.5112 2.00000
121 -4.3792 2.00000
122 -4.3113 2.00000
123 -4.2730 2.00000
124 -4.2727 2.00000
125 -4.1091 2.00000
126 -4.0976 2.00000
127 -4.0974 2.00000
128 -3.9858 2.00000
129 -3.9425 2.00000
130 -3.9425 2.00000
131 -3.8496 2.00000
132 -3.8495 2.00000
133 -3.7831 2.00000
134 -3.7138 2.00000
135 -3.6911 2.00000
136 -3.6909 2.00000
137 -3.6075 2.00000
138 -3.5616 2.00000
139 -3.5614 2.00000
140 -3.4613 2.00000
141 -3.4397 2.00000
142 -3.4397 2.00000
143 -3.3778 2.00000
144 -3.2528 2.00000
145 -3.2526 2.00000
146 -3.1620 2.00000
147 -3.1619 2.00000
148 -3.0226 2.00000
149 -3.0224 2.00000
150 -2.9667 2.00000
151 -2.9544 2.00000
152 -2.9537 2.00000
153 -2.8627 2.00000
154 -2.7658 2.00000
155 -2.7657 2.00000
156 -2.7082 2.00000
157 -2.7081 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.6013: real time 0.6014
FORLOC: cpu time 0.0377: real time 0.0377
FORNL : cpu time 15.2389: real time 15.2396
STRESS: cpu time 154.4633: real time 154.4761
FORCOR: cpu time 0.1905: real time 0.1907
FORHAR: cpu time 0.0829: real time 0.0829
MIXING: cpu time 0.0317: real time 0.0317
OFIELD: cpu time 0.0002: real time 0.0002
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.63181 500.63181 500.63181
Ewald 187632.70496187639.61774************ 0.88176 4.28466 2.66761
Hartree194239.66825194245.71350************ 0.71709 3.54279 2.19234
E(xc) -2029.98003 -2029.97951 -2024.55998 0.00078 0.00059 0.00078
Local ************************380842.42077 -1.68702 -7.86352 -4.84336
n-local 850.69739 850.67215 938.73953 -0.01385 -0.00895 0.00366
augment -176.06819 -176.06701 -185.69033 -0.00103 0.00474 0.00282
Kinetic 7928.12969 7927.94904 7520.82677 -0.19442 0.01875 -0.06050
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -130.2539014 -130.5897880 -139.8063447 -0.2966927 -0.0209348 -0.0366577
in kB -111.3286195 -111.6157035 -119.4931376 -0.2535846 -0.0178930 -0.0313315
external PRESSURE = -114.1458202 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1874.54
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.684E-01 0.534E-01 -.329E+02 -.108E-12 -.134E-12 0.909E-12 0.728E-01 -.522E-01 0.324E+02 0.176E-03 0.367E-03 0.471E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.22497 2.66572 32.48443 1.167452 -1.451113 -0.108036
1.99558 3.99991 32.48450 0.670191 1.729531 -0.111122
-0.77064 6.12239 32.48453 -1.840435 -0.282869 -0.113672
-1.22358 2.49589 25.97675 2.930001 -1.626162 0.650869
2.14193 4.08649 25.97669 -0.058030 3.351515 0.651046
-0.91831 6.20585 25.97673 -2.873757 -1.724859 0.650358
-1.22557 2.47193 19.77680 3.358915 -1.688025 1.299096
2.16368 4.09675 19.77683 -0.218232 3.752774 1.299856
-0.93810 6.21954 19.77682 -3.142096 -2.064781 1.300043
-1.25668 2.45635 13.54838 3.639440 -1.034188 0.941191
2.19256 4.07738 13.54841 -0.920034 3.678830 0.940085
-0.93607 6.25428 13.54835 -2.715685 -2.634850 0.941703
2.83517 0.25076 29.17241 -2.643839 0.956482 0.215478
5.74852 2.32988 29.17242 0.492696 -2.768169 0.214964
2.49116 3.81331 29.17240 2.155414 1.815093 0.215841
2.76095 0.17467 22.86631 -3.133024 2.112235 1.126664
5.85156 2.30374 22.86631 -0.262256 -3.769412 1.125695
2.46243 3.91570 22.86630 3.395810 1.656599 1.125893
2.75383 0.17499 16.68209 -2.789330 2.172470 1.384737
5.85484 2.29745 16.68205 -0.487182 -3.502170 1.384842
2.46617 3.92162 16.68214 3.279014 1.332219 1.382843
2.74782 0.05953 10.29692 -2.119130 3.192245 -0.480036
-1.42546 2.34991 10.29692 -1.705354 -3.431347 -0.480276
2.36924 3.98460 10.29693 3.828815 0.244532 -0.479674
7.38324 -0.00004 27.34235 0.000113 -0.000350 1.064902
7.38306 0.00008 20.55679 0.002167 -0.000439 2.463751
0.00015 0.00024 13.83579 -0.004961 -0.010774 5.390582
0.00012 0.00007 7.13342 -0.001498 -0.000645 7.626932
-0.00011 -0.00007 30.82839 -0.004439 -0.004703 7.343729
7.38319 -0.00004 23.93738 0.000754 0.001564 0.733371
7.38312 0.00016 17.16483 0.003206 -0.004158 5.584694
0.00009 0.00006 10.55789 -0.005259 -0.005965 0.377040
4.86152 0.02667 30.91900 0.552891 3.006071 -1.918893
-2.45391 4.19672 30.91906 -2.881023 -1.024029 -1.919752
1.28396 2.17064 30.91856 2.331674 -1.978215 -1.921024
1.01450 6.35964 24.35671 1.995040 3.562540 -0.241446
-2.32322 4.09290 24.35668 -4.083168 -0.053747 -0.241233
1.30873 2.33581 24.35671 2.086502 -3.511863 -0.242677
1.01577 6.37465 18.14464 2.272065 3.523380 0.221588
-2.33686 4.08644 18.14467 -4.187221 0.204166 0.220521
1.32113 2.32715 18.14458 1.915015 -3.730202 0.222579
4.73059 0.05516 11.82277 1.286793 2.581664 0.501732
-2.41313 4.06927 11.82275 -2.880032 -0.176752 0.501716
1.37401 2.26953 11.82273 1.594320 -2.404299 0.503950
5.00524 4.08076 27.51415 2.160728 3.016895 -0.537708
1.34661 2.29422 27.51417 -3.694098 0.362796 -0.542639
4.72307 0.01903 27.51416 1.531809 -3.380130 -0.538022
5.00749 4.06729 21.24696 1.848674 3.828292 0.141743
1.35714 2.30301 21.24700 -4.240334 -0.313549 0.141557
4.71026 0.02380 21.24695 2.390850 -3.515427 0.142705
5.01626 4.07454 15.01772 2.294805 3.175544 0.139149
1.34652 2.30703 15.01765 -3.899930 0.395557 0.143887
4.71218 0.01261 15.01773 1.603810 -3.575262 0.139511
-2.30268 4.46259 8.21837 2.518250 -1.348658 3.352976
0.97828 2.16858 8.21831 -0.095031 2.851692 3.354371
1.32445 6.15698 8.21838 -2.426161 -1.507608 3.352902
0.00010 0.00019 28.69727 -0.001574 -0.001522 -0.206640
-3.69155 6.39407 21.99925 -0.002222 0.001230 -4.758720
-3.69147 6.39400 15.31450 0.001588 0.003476 -4.749479
3.69158 6.39412 8.33901 0.004070 0.004004 -11.213401
0.00005 0.00011 32.27566 0.000675 0.000256 -4.640892
-3.69162 6.39409 25.35952 -0.000095 0.000639 -3.580783
-3.69128 6.39397 18.64055 -0.004576 0.003068 -4.398711
0.00001 0.00012 11.92120 -0.000216 -0.002433 -2.849564
1.74510 6.04559 32.80342 -0.722484 -2.553167 -2.320837
-2.41631 4.88272 32.80335 2.575691 0.650914 -2.321314
0.67127 1.86046 32.80446 -1.850816 1.909633 -2.312756
1.92970 5.85974 25.83960 1.861640 1.380716 1.207913
-2.34787 5.13540 25.83961 -2.125426 0.922186 1.207144
0.41824 1.79314 25.83959 0.266054 -2.301371 1.206929
2.04022 5.87908 19.56630 2.415298 1.522756 -0.110404
-2.41992 5.22147 19.56622 -2.524626 1.330188 -0.110847
0.37967 1.68768 19.56627 0.112728 -2.851863 -0.110661
1.92004 5.84122 13.28719 2.807334 1.293814 -1.522705
-2.32698 5.13630 13.28719 -2.524903 1.783531 -1.522844
0.40695 1.81075 13.28722 -0.279653 -3.076527 -1.523377
4.18749 4.52377 29.14326 -0.394450 1.095413 0.885002
1.37180 1.36468 29.14328 -0.749922 -0.889769 0.886022
5.51565 0.50573 29.14326 1.145026 -0.206050 0.885160
4.09304 4.67305 22.70600 0.082752 2.644830 0.737861
1.28980 1.20815 22.70598 -2.331381 -1.249216 0.738060
5.69213 0.51290 22.70603 2.249469 -1.393699 0.738221
4.08543 4.62416 16.43056 -0.284556 3.667619 -0.772417
1.33595 1.22601 16.43055 -3.034897 -2.076611 -0.772750
5.65344 0.54401 16.43060 3.317496 -1.588144 -0.770621
4.22039 4.55449 9.99548 -0.626283 1.219939 -0.498795
1.32881 1.37770 9.99549 -0.743141 -1.151858 -0.498534
5.52575 0.46192 9.99549 1.369611 -0.067821 -0.498978
5.31953 2.19107 31.03224 0.052706 2.446769 0.977010
2.82610 3.51119 31.03225 -2.144484 -1.180741 0.975114
2.92942 0.69189 31.03226 2.089930 -1.266294 0.974953
5.21124 1.93640 24.62049 -0.361786 3.198767 -0.578161
3.10067 3.54488 24.62050 -2.589425 -1.913281 -0.579475
2.76302 0.91284 24.62050 2.950957 -1.285260 -0.578642
5.21943 1.91920 18.43366 -0.959917 3.003002 -0.942376
3.11151 3.56057 18.43363 -2.120967 -2.332002 -0.942244
2.74400 0.91437 18.43364 3.078952 -0.669311 -0.942186
5.24363 2.01394 12.06877 -0.106538 2.516828 -1.417716
3.01733 3.53414 12.06877 -2.126949 -1.350923 -1.418093
2.81397 0.84601 12.06877 2.233018 -1.165138 -1.417990
-0.89865 5.53190 27.74874 2.688956 1.728480 0.478515
-0.64977 2.84991 27.74874 -2.840426 1.464665 0.478190
1.54845 4.40642 27.74871 0.152581 -3.193383 0.477738
-0.94912 5.47666 21.51178 3.207693 0.744240 -0.698258
-0.57671 2.83384 21.51178 -2.248019 2.406175 -0.697540
1.52584 4.47777 21.51178 -0.959264 -3.151115 -0.697665
-0.93836 5.48210 15.32697 2.540695 1.119060 -1.312464
-0.58685 2.84045 15.32696 -2.239142 1.642070 -1.312839
1.52517 4.46566 15.32696 -0.301262 -2.761074 -1.311970
-0.62230 5.60324 8.58929 0.680849 -0.390878 1.172949
-0.84974 3.05359 8.58930 -0.001476 0.785110 1.172666
1.47205 4.13144 8.58929 -0.679252 -0.394382 1.173057
0.53011 1.78401 38.04892 -0.001314 -0.005508 -0.099739
-----------------------------------------------------------------------------------
total drift: 0.004559 0.001490 -0.019854
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -763.9994572884 eV
energy without entropy= -763.9583778738 energy(sigma->0) = -763.98576415
d Force = 0.9718764E+02[ 0.627E+02, 0.132E+03] d Energy = 0.1068329E+03-0.965E+01
d Force =-0.8367601E+03[-0.142E+04,-0.249E+03] d Ewald =-0.8383595E+03 0.160E+01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.1143: real time 0.1143
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: -106.832925 1 .order -97.187643 -131.647376 -62.727910
(g-gl).g = 0.132E+03 g.g = 0.132E+03 gl.gl = 0.000E+00
g(Force) = 0.132E+03 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 1.41582 (harmonic = 1.91016) maximal distance =0.45462610
next E = -777.734533 (d E =-120.56800)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0460: real time 0.0460
FEWALD: cpu time 0.0036: real time 0.0036
ORTHCH: cpu time 16.2244: real time 16.2265
LOOP+: cpu time 5702.9228: real time 5703.6849
--------------------------------------- Iteration 3( 1) ---------------------------------------
POTLOK: cpu time 0.0674: real time 0.0674
SETDIJ: cpu time 0.0065: real time 0.0065
EDDAV: cpu time 128.7824: real time 128.7986
CHARGE: cpu time 3.6133: real time 3.6136
MIXING: cpu time 0.0113: real time 0.0113
--------------------------------------------
LOOP: cpu time 132.4809: real time 132.4974
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.6087861E+01 (-0.2686015E+03)
number of electron 518.9999943 magnetization
augmentation part 4.7334129 magnetization
free energy = -0.770087308512E+03 energy without entropy= -0.770119439363E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 2) ---------------------------------------
POTLOK: cpu time 0.1751: real time 0.1751
SETDIJ: cpu time 0.0137: real time 0.0137
EDDAV: cpu time 155.0252: real time 155.0440
CHARGE: cpu time 0.5938: real time 0.5938
MIXING: cpu time 0.0021: real time 0.0021
--------------------------------------------
LOOP: cpu time 155.8098: real time 155.8286
eigenvalue-minimisations : 3248
total energy-change (2. order) :-0.2892614E+02 (-0.3411647E+02)
number of electron 518.9999905 magnetization
augmentation part 3.4442372 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2072
0.2072
free energy = -0.799013445876E+03 energy without entropy= -0.798968718851E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 3) ---------------------------------------
POTLOK: cpu time 0.0622: real time 0.0622
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 126.6328: real time 126.6480
CHARGE: cpu time 0.5966: real time 0.5968
MIXING: cpu time 0.0022: real time 0.0022
--------------------------------------------
LOOP: cpu time 127.3007: real time 127.3159
eigenvalue-minimisations : 3164
total energy-change (2. order) : 0.2147732E+02 (-0.7187240E+01)
number of electron 518.9999942 magnetization
augmentation part 5.2287335 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5229
0.8889 0.1568
free energy = -0.777536124208E+03 energy without entropy= -0.777557113987E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 4) ---------------------------------------
POTLOK: cpu time 0.0632: real time 0.0632
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 170.3885: real time 170.4092
CHARGE: cpu time 3.6201: real time 3.6204
MIXING: cpu time 0.0099: real time 0.0099
--------------------------------------------
LOOP: cpu time 174.0884: real time 174.1095
eigenvalue-minimisations : 3500
total energy-change (2. order) : 0.8191673E+00 (-0.3487482E+01)
number of electron 518.9999939 magnetization
augmentation part 5.2077615 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5414
0.1607 0.8611 0.6025
free energy = -0.776716956914E+03 energy without entropy= -0.776775262348E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 5) ---------------------------------------
POTLOK: cpu time 0.1760: real time 0.1760
SETDIJ: cpu time 0.0115: real time 0.0115
EDDAV: cpu time 152.0766: real time 152.0964
CHARGE: cpu time 0.5955: real time 0.5956
MIXING: cpu time 0.0024: real time 0.0024
--------------------------------------------
LOOP: cpu time 152.8621: real time 152.8819
eigenvalue-minimisations : 3584
total energy-change (2. order) :-0.1396135E+00 (-0.6247072E+01)
number of electron 518.9999941 magnetization
augmentation part 4.8655098 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6882
1.4684 0.9459 0.1492 0.1895
free energy = -0.776856570437E+03 energy without entropy= -0.776729781093E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 6) ---------------------------------------
POTLOK: cpu time 0.0634: real time 0.0634
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 133.1992: real time 133.2191
CHARGE: cpu time 3.9578: real time 3.9584
MIXING: cpu time 0.0120: real time 0.0120
--------------------------------------------
LOOP: cpu time 137.2392: real time 137.2597
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.2299696E+01 (-0.2901750E+01)
number of electron 518.9999942 magnetization
augmentation part 4.9910760 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6967
1.7107 0.8576 0.5899 0.1767 0.1484
free energy = -0.774556873974E+03 energy without entropy= -0.774671188950E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 7) ---------------------------------------
POTLOK: cpu time 0.1926: real time 0.1926
SETDIJ: cpu time 0.0122: real time 0.0122
EDDAV: cpu time 148.9820: real time 149.0069
CHARGE: cpu time 0.6009: real time 0.6011
MIXING: cpu time 0.0026: real time 0.0026
--------------------------------------------
LOOP: cpu time 149.7904: real time 149.8155
eigenvalue-minimisations : 3500
total energy-change (2. order) :-0.2322363E+01 (-0.3467544E+01)
number of electron 518.9999908 magnetization
augmentation part 3.0220783 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6007
1.7020 0.9209 0.3872 0.3018 0.1463 0.1463
free energy = -0.776879236763E+03 energy without entropy= -0.776835694398E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 8) ---------------------------------------
POTLOK: cpu time 0.0725: real time 0.0725
SETDIJ: cpu time 0.0065: real time 0.0065
EDDAV: cpu time 145.5968: real time 145.6173
CHARGE: cpu time 0.6555: real time 0.6556
MIXING: cpu time 0.0026: real time 0.0026
--------------------------------------------
LOOP: cpu time 146.3339: real time 146.3545
eigenvalue-minimisations : 3136
total energy-change (2. order) : 0.2456950E+01 (-0.3103094E+01)
number of electron 518.9999942 magnetization
augmentation part 4.9001723 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5798
1.6127 0.9008 0.5237 0.5237 0.2220 0.1378 0.1378
free energy = -0.774422286648E+03 energy without entropy= -0.774528269472E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 9) ---------------------------------------
POTLOK: cpu time 0.0601: real time 0.0601
SETDIJ: cpu time 0.0063: real time 0.0063
EDDAV: cpu time 153.0477: real time 153.0719
CHARGE: cpu time 0.5866: real time 0.5867
MIXING: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 153.7037: real time 153.7280
eigenvalue-minimisations : 3584
total energy-change (2. order) :-0.1192399E+00 (-0.3639462E-01)
number of electron 518.9999941 magnetization
augmentation part 4.8934195 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6373
1.2066 1.2066 0.9033 0.9033 0.3769 0.2241 0.1386 0.1386
free energy = -0.774541526588E+03 energy without entropy= -0.774606466831E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 10) ---------------------------------------
POTLOK: cpu time 0.0628: real time 0.0628
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 156.3584: real time 156.3783
CHARGE: cpu time 0.5998: real time 0.5999
MIXING: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 157.0310: real time 157.0511
eigenvalue-minimisations : 3248
total energy-change (2. order) : 0.2720704E+00 (-0.1403285E-01)
number of electron 518.9999940 magnetization
augmentation part 4.9361280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7149
1.5844 1.2014 1.2014 1.0735 0.4695 0.4032 0.2235 0.1386 0.1386
free energy = -0.774269456149E+03 energy without entropy= -0.774350449943E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 11) ---------------------------------------
POTLOK: cpu time 0.0633: real time 0.0633
SETDIJ: cpu time 0.0070: real time 0.0070
EDDAV: cpu time 120.1174: real time 120.1319
CHARGE: cpu time 0.6121: real time 0.6123
MIXING: cpu time 0.0047: real time 0.0047
--------------------------------------------
LOOP: cpu time 120.8045: real time 120.8191
eigenvalue-minimisations : 3248
total energy-change (2. order) :-0.5563169E+00 (-0.8048966E+00)
number of electron 518.9999917 magnetization
augmentation part 3.6652521 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6839
1.8212 1.0950 1.0950 1.0950 0.6108 0.3180 0.3180 0.2093 0.1383 0.1383
free energy = -0.774825773047E+03 energy without entropy= -0.774708700753E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 12) ---------------------------------------
POTLOK: cpu time 0.0803: real time 0.0803
SETDIJ: cpu time 0.0107: real time 0.0107
EDDAV: cpu time 141.2263: real time 141.2428
CHARGE: cpu time 0.6015: real time 0.6015
MIXING: cpu time 0.0037: real time 0.0037
--------------------------------------------
LOOP: cpu time 141.9225: real time 141.9390
eigenvalue-minimisations : 3528
total energy-change (2. order) : 0.4871499E+00 (-0.6621737E-01)
number of electron 518.9999927 magnetization
augmentation part 4.1637401 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7068
2.1805 1.1228 1.1228 1.0667 0.4705 0.4705 0.4235 0.4235 0.2172 0.1384
0.1384
free energy = -0.774338623145E+03 energy without entropy= -0.774172812736E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 13) ---------------------------------------
POTLOK: cpu time 0.0629: real time 0.0629
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 145.8674: real time 145.8868
CHARGE: cpu time 0.6010: real time 0.6011
MIXING: cpu time 0.0039: real time 0.0039
--------------------------------------------
LOOP: cpu time 146.5420: real time 146.5615
eigenvalue-minimisations : 3584
total energy-change (2. order) : 0.1391957E+00 (-0.1253440E+00)
number of electron 518.9999938 magnetization
augmentation part 4.8507164 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7209
2.3573 1.2337 1.2337 1.0146 0.6126 0.6126 0.3624 0.3624 0.3678 0.2174
0.1384 0.1384
free energy = -0.774199427444E+03 energy without entropy= -0.774227507293E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 14) ---------------------------------------
POTLOK: cpu time 0.0632: real time 0.0632
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 168.9773: real time 168.9961
CHARGE: cpu time 3.9883: real time 3.9889
MIXING: cpu time 0.0192: real time 0.0194
--------------------------------------------
LOOP: cpu time 173.0548: real time 173.0744
eigenvalue-minimisations : 3668
total energy-change (2. order) :-0.1010531E-01 (-0.7440050E-02)
number of electron 518.9999938 magnetization
augmentation part 4.7844868 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7370
2.5036 1.2087 1.2087 0.9964 0.9964 0.5180 0.5180 0.4068 0.4068 0.3236
0.2173 0.1384 0.1384
free energy = -0.774209532757E+03 energy without entropy= -0.774217715536E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 15) ---------------------------------------
POTLOK: cpu time 0.1922: real time 0.1922
SETDIJ: cpu time 0.0122: real time 0.0122
EDDAV: cpu time 132.4470: real time 132.4610
CHARGE: cpu time 0.7659: real time 0.7659
MIXING: cpu time 0.0043: real time 0.0043
--------------------------------------------
LOOP: cpu time 133.4217: real time 133.4357
eigenvalue-minimisations : 3248
total energy-change (2. order) :-0.2364116E-01 (-0.1710638E-02)
number of electron 518.9999940 magnetization
augmentation part 4.8914587 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7196
2.4861 1.1214 1.1214 1.0122 1.0122 0.6214 0.6214 0.5006 0.3724 0.3724
0.3385 0.1384 0.1384 0.2175
free energy = -0.774233173913E+03 energy without entropy= -0.774291136867E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 16) ---------------------------------------
POTLOK: cpu time 0.1252: real time 0.1252
SETDIJ: cpu time 0.0123: real time 0.0124
EDDAV: cpu time 163.2404: real time 163.2634
CHARGE: cpu time 0.7077: real time 0.7078
MIXING: cpu time 0.0045: real time 0.0045
--------------------------------------------
LOOP: cpu time 164.0902: real time 164.1133
eigenvalue-minimisations : 3640
total energy-change (2. order) : 0.2090887E-01 (-0.5642776E-03)
number of electron 518.9999938 magnetization
augmentation part 4.8199731 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7505
2.4932 1.3341 1.3341 0.9810 0.9810 0.9387 0.5912 0.5912 0.3799 0.3799
0.4443 0.1384 0.1384 0.2174 0.3141
free energy = -0.774212265039E+03 energy without entropy= -0.774232904796E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 17) ---------------------------------------
POTLOK: cpu time 0.0630: real time 0.0630
SETDIJ: cpu time 0.0070: real time 0.0070
EDDAV: cpu time 126.6934: real time 126.7086
CHARGE: cpu time 0.6899: real time 0.6899
MIXING: cpu time 0.0050: real time 0.0050
--------------------------------------------
LOOP: cpu time 127.4583: real time 127.4735
eigenvalue-minimisations : 3276
total energy-change (2. order) : 0.2906835E-02 (-0.1481419E-03)
number of electron 518.9999938 magnetization
augmentation part 4.8032982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7755
2.5349 1.5171 1.5171 1.0304 1.0304 0.9692 0.5837 0.5837 0.5475 0.5086
0.3863 0.3863 0.1384 0.1384 0.2174 0.3196
free energy = -0.774209358204E+03 energy without entropy= -0.774216124144E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 18) ---------------------------------------
POTLOK: cpu time 0.0620: real time 0.0620
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 148.3285: real time 148.3444
CHARGE: cpu time 0.7007: real time 0.7007
MIXING: cpu time 0.0272: real time 0.0272
--------------------------------------------
LOOP: cpu time 149.1250: real time 149.1409
eigenvalue-minimisations : 3472
total energy-change (2. order) : 0.5646743E-02 (-0.1279610E-03)
number of electron 518.9999937 magnetization
augmentation part 4.7387528 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7779
2.5469 1.5699 1.5699 1.0264 1.0264 0.8664 0.8070 0.8070 0.5203 0.5203
0.3840 0.3840 0.1384 0.1384 0.2174 0.3880 0.3143
free energy = -0.774203711462E+03 energy without entropy= -0.774178578005E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 19) ---------------------------------------
POTLOK: cpu time 0.1286: real time 0.1286
SETDIJ: cpu time 0.0088: real time 0.0088
EDDAV: cpu time 137.3089: real time 137.3247
CHARGE: cpu time 0.5956: real time 0.5957
MIXING: cpu time 0.0052: real time 0.0052
--------------------------------------------
LOOP: cpu time 138.0472: real time 138.0630
eigenvalue-minimisations : 3304
total energy-change (2. order) :-0.9469368E-06 (-0.3581734E-04)
number of electron 518.9999937 magnetization
augmentation part 4.7240613 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7805
2.4491 1.5363 1.3187 1.3187 1.0215 1.0215 0.9683 0.9683 0.5366 0.5366
0.1384 0.1384 0.3864 0.3864 0.2174 0.3943 0.3943 0.3171
free energy = -0.774203712409E+03 energy without entropy= -0.774172410470E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 20) ---------------------------------------
POTLOK: cpu time 0.0648: real time 0.0648
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 148.2791: real time 148.2988
CHARGE: cpu time 0.6081: real time 0.6081
MIXING: cpu time 0.0082: real time 0.0082
--------------------------------------------
LOOP: cpu time 148.9667: real time 148.9864
eigenvalue-minimisations : 3388
total energy-change (2. order) :-0.2425237E-04 (-0.3065425E-04)
number of electron 518.9999937 magnetization
augmentation part 4.7288977 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8388
2.3353 2.3353 1.4250 1.4250 1.1095 1.1095 0.9516 0.9516 0.7816 0.5596
0.5596 0.3842 0.3842 0.1384 0.1384 0.2174 0.4489 0.3167 0.3658
free energy = -0.774203736661E+03 energy without entropy= -0.774174815121E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 21) ---------------------------------------
POTLOK: cpu time 0.0795: real time 0.0795
SETDIJ: cpu time 0.0096: real time 0.0096
EDDAV: cpu time 143.1312: real time 143.1572
CHARGE: cpu time 0.6030: real time 0.6031
MIXING: cpu time 0.0052: real time 0.0052
--------------------------------------------
LOOP: cpu time 143.8284: real time 143.8545
eigenvalue-minimisations : 3248
total energy-change (2. order) :-0.1184872E-03 (-0.2271096E-04)
number of electron 518.9999936 magnetization
augmentation part 4.6962352 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8396
2.5096 1.9272 1.5955 1.5955 1.1757 1.1757 0.9601 0.9601 0.9071 0.5552
0.5552 0.5115 0.3851 0.3851 0.1384 0.1384 0.2174 0.4158 0.3162 0.3664
free energy = -0.774203855148E+03 energy without entropy= -0.774161266825E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 22) ---------------------------------------
POTLOK: cpu time 0.0649: real time 0.0649
SETDIJ: cpu time 0.0074: real time 0.0074
EDDAV: cpu time 152.8717: real time 152.8874
CHARGE: cpu time 3.8727: real time 3.8732
MIXING: cpu time 0.0242: real time 0.0242
--------------------------------------------
LOOP: cpu time 156.8409: real time 156.8572
eigenvalue-minimisations : 3416
total energy-change (2. order) : 0.9685962E-04 (-0.3225299E-04)
number of electron 518.9999936 magnetization
augmentation part 4.6987400 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8871
2.2637 2.2637 1.9627 1.9627 1.1101 1.1101 0.9947 0.9947 0.8343 0.8343
0.8323 0.5424 0.5424 0.3848 0.3848 0.1384 0.1384 0.2174 0.4338 0.3164
0.3660
free energy = -0.774203758289E+03 energy without entropy= -0.774163420519E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 23) ---------------------------------------
POTLOK: cpu time 0.1888: real time 0.1888
SETDIJ: cpu time 0.0119: real time 0.0119
EDDAV: cpu time 121.1668: real time 121.1817
CHARGE: cpu time 0.6622: real time 0.6624
MIXING: cpu time 0.0060: real time 0.0060
--------------------------------------------
LOOP: cpu time 122.0358: real time 122.0508
eigenvalue-minimisations : 3248
total energy-change (2. order) : 0.9263379E-04 (-0.1397192E-04)
number of electron 518.9999936 magnetization
augmentation part 4.7148931 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8946
2.3091 2.3091 2.0488 2.0488 1.0570 1.0570 1.1325 1.1325 0.9663 0.9663
0.5474 0.5474 0.5903 0.5903 0.3849 0.3849 0.1384 0.1384 0.2174 0.4326
0.3163 0.3661
free energy = -0.774203665655E+03 energy without entropy= -0.774169690965E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 24) ---------------------------------------
POTLOK: cpu time 0.0821: real time 0.0821
SETDIJ: cpu time 0.0113: real time 0.0113
EDDAV: cpu time 146.2429: real time 146.2652
CHARGE: cpu time 0.9969: real time 0.9971
MIXING: cpu time 0.0064: real time 0.0064
--------------------------------------------
LOOP: cpu time 147.3396: real time 147.3620
eigenvalue-minimisations : 2856
total energy-change (2. order) :-0.1036413E-03 (-0.3513282E-05)
number of electron 518.9999937 magnetization
augmentation part 4.7170415 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9109
2.3891 2.3891 1.9730 1.9730 1.6729 1.1467 1.0404 1.0404 1.0520 1.0520
0.6769 0.6769 0.5446 0.5446 0.1384 0.1384 0.3849 0.3849 0.2174 0.3164
0.3649 0.4213 0.4130
free energy = -0.774203769296E+03 energy without entropy= -0.774170833272E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 25) ---------------------------------------
POTLOK: cpu time 0.0629: real time 0.0629
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 85.0171: real time 85.0289
CHARGE: cpu time 0.5988: real time 0.5989
MIXING: cpu time 0.0064: real time 0.0064
--------------------------------------------
LOOP: cpu time 85.6920: real time 85.7038
eigenvalue-minimisations : 1820
total energy-change (2. order) :-0.5518825E-04 (-0.9972006E-06)
number of electron 518.9999937 magnetization
augmentation part 4.7179530 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9333
2.4740 2.4740 2.2541 2.2541 1.6388 1.0590 1.0590 1.1468 1.0950 1.0950
0.6807 0.6670 0.6670 0.5428 0.5428 0.1384 0.1384 0.3849 0.3849 0.2174
0.4349 0.3163 0.3619 0.3710
free energy = -0.774203824484E+03 energy without entropy= -0.774171329042E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 26) ---------------------------------------
POTLOK: cpu time 0.0630: real time 0.0630
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 99.5979: real time 99.6114
CHARGE: cpu time 0.6084: real time 0.6084
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 100.2838: real time 100.2974
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.5423365E-04 (-0.1449060E-05)
number of electron 518.9999937 magnetization
augmentation part 4.7163612 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9761
2.8246 2.8246 2.1442 2.1442 2.0430 1.1726 1.1726 1.0487 1.0487 1.0064
0.8723 0.8723 0.7033 0.7033 0.5445 0.5445 0.1384 0.1384 0.3849 0.3849
0.2174 0.4333 0.3163 0.3671 0.3514
free energy = -0.774203878718E+03 energy without entropy= -0.774170556077E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 27) ---------------------------------------
POTLOK: cpu time 0.0650: real time 0.0650
SETDIJ: cpu time 0.0073: real time 0.0073
EDDAV: cpu time 99.5148: real time 99.5285
CHARGE: cpu time 0.5945: real time 0.5946
MIXING: cpu time 0.0075: real time 0.0075
--------------------------------------------
LOOP: cpu time 100.1891: real time 100.2029
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.1072567E-03 (-0.1560177E-05)
number of electron 518.9999936 magnetization
augmentation part 4.7112430 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9688
3.0566 2.7246 2.0440 2.0440 2.1565 1.2315 1.2315 1.0523 1.0523 0.9168
0.9168 0.9594 0.6634 0.6634 0.6552 0.5445 0.5445 0.1384 0.1384 0.3849
0.3849 0.2174 0.4341 0.3163 0.3666 0.3503
free energy = -0.774203985975E+03 energy without entropy= -0.774168741978E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 28) ---------------------------------------
POTLOK: cpu time 0.0672: real time 0.0672
SETDIJ: cpu time 0.0107: real time 0.0107
EDDAV: cpu time 95.5373: real time 95.5488
CHARGE: cpu time 2.7166: real time 2.7169
MIXING: cpu time 0.0077: real time 0.0077
--------------------------------------------
LOOP: cpu time 98.3396: real time 98.3513
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1267434E-04 (-0.3367786E-06)
number of electron 518.9999936 magnetization
augmentation part 4.7136358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9588
3.0538 2.7166 2.2842 2.0334 2.0334 1.2721 1.2721 1.0574 1.0574 0.9116
0.9116 0.9315 0.6334 0.6334 0.6343 0.6343 0.5430 0.5430 0.1384 0.1384
0.3849 0.3849 0.2174 0.4336 0.3163 0.3666 0.3505
free energy = -0.774203998649E+03 energy without entropy= -0.774169746632E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 29) ---------------------------------------
POTLOK: cpu time 0.0638: real time 0.0638
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 86.5268: real time 86.5374
CHARGE: cpu time 0.5985: real time 0.5986
MIXING: cpu time 0.0077: real time 0.0077
--------------------------------------------
LOOP: cpu time 87.2036: real time 87.2143
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1472570E-04 (-0.1138430E-06)
number of electron 518.9999936 magnetization
augmentation part 4.7144157 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0089
3.6749 2.5501 2.5501 2.0919 2.0919 1.4693 1.4693 1.0416 1.0416 1.0543
1.0543 0.8762 0.8502 0.8502 0.6978 0.6978 0.5441 0.5441 0.3849 0.3849
0.1384 0.1384 0.2174 0.4337 0.3163 0.3713 0.3646 0.3500
free energy = -0.774204013375E+03 energy without entropy= -0.774170073827E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 30) ---------------------------------------
POTLOK: cpu time 0.0632: real time 0.0632
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 87.7668: real time 87.7830
CHARGE: cpu time 3.8139: real time 3.8149
MIXING: cpu time 0.0283: real time 0.0283
--------------------------------------------
LOOP: cpu time 91.6791: real time 91.6964
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2648633E-04 (-0.2324481E-06)
number of electron 518.9999936 magnetization
augmentation part 4.7149219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0474
4.7208 1.9983 1.9983 2.3673 2.1800 2.1800 1.2433 1.2433 1.0394 1.0394
1.0352 1.0352 1.0234 0.8234 0.8234 0.7206 0.7206 0.5441 0.5441 0.3849
0.3849 0.1384 0.1384 0.2174 0.4338 0.3163 0.3500 0.3684 0.3628
free energy = -0.774204039861E+03 energy without entropy= -0.774170273006E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 31) ---------------------------------------
POTLOK: cpu time 0.1779: real time 0.1779
SETDIJ: cpu time 0.0162: real time 0.0162
EDDAV: cpu time 90.5397: real time 90.5574
CHARGE: cpu time 0.6015: real time 0.6016
MIXING: cpu time 0.0086: real time 0.0086
--------------------------------------------
LOOP: cpu time 91.3439: real time 91.3617
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1861381E-04 (-0.2197886E-06)
number of electron 518.9999936 magnetization
augmentation part 4.7156654 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0688
5.0711 2.5499 2.5499 2.0566 2.0566 1.6314 1.6314 1.0404 1.0404 1.0767
1.0767 1.0650 1.0650 0.9157 0.9157 0.7395 0.7008 0.7008 0.5441 0.5441
0.3849 0.3849 0.1384 0.1384 0.2174 0.4338 0.3163 0.3677 0.3501 0.3618
free energy = -0.774204058475E+03 energy without entropy= -0.774170542010E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 32) ---------------------------------------
POTLOK: cpu time 0.0632: real time 0.0632
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 94.1350: real time 94.1470
--------------------------------------------
LOOP: cpu time 94.2059: real time 94.2179
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.4967696E-05 (-0.4636704E-07)
number of electron 518.9999936 magnetization
augmentation part 4.7156654 magnetization
free energy = -0.774204063443E+03 energy without entropy= -0.774170321922E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
1 -64.7741 2 -64.7756 3 -64.7742 4 -67.3447 5 -67.3443
6 -67.3446 7 -67.4012 8 -67.4006 9 -67.4007 10 -66.9387
11 -66.9386 12 -66.9383 13 -66.8167 14 -66.8176 15 -66.8172
16 -67.3472 17 -67.3469 18 -67.3466 19 -67.3292 20 -67.3289
21 -67.3287 22 -66.4076 23 -66.4075 24 -66.4073 25 -66.1427
26 -67.2307 27 -67.3614 28 -68.7036 29 -67.1370 30 -66.5837
31 -67.2893 32 -68.0377 33 -66.4457 34 -66.4451 35 -66.4429
36 -67.2171 37 -67.2167 38 -67.2166 39 -67.0515 40 -67.0508
41 -67.0505 42 -66.8865 43 -66.8862 44 -66.8851 45 -67.0445
46 -67.0431 47 -67.0441 48 -67.0647 49 -67.0646 50 -67.0649
51 -67.0610 52 -67.0606 53 -67.0611 54 -66.3404 55 -66.3403
56 -66.3403 57 -68.0794 58 -68.0681 59 -66.6705 60 -69.2036
61 -68.0542 62 -68.1542 63 -67.5961 64 -66.4316 65 -87.0600
66 -87.0593 67 -87.0661 68 -88.6472 69 -88.6472 70 -88.6467
71 -88.5209 72 -88.5203 73 -88.5207 74 -88.3693 75 -88.3686
76 -88.3681 77 -88.1945 78 -88.1913 79 -88.1941 80 -88.6255
81 -88.6255 82 -88.6259 83 -88.4139 84 -88.4135 85 -88.4140
86 -88.3677 87 -88.3673 88 -88.3675 89 -87.3841 90 -87.3842
91 -87.3845 92 -89.3161 93 -89.3161 94 -89.3162 95 -89.2214
96 -89.2214 97 -89.2214 98 -88.5027 99 -88.5026 100 -88.5024
101 -88.9741 102 -88.9743 103 -88.9743 104 -89.2546 105 -89.2548
106 -89.2548 107 -89.1211 108 -89.1210 109 -89.1213 110 -87.5965
111 -87.5966 112 -87.5966 113 -72.8409
E-fermi : 3.2468 XC(G=0): -7.6206 alpha+bet : -9.1424
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -19.4435 2.00000
3 -19.2449 2.00000
4 -19.0449 2.00000
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230 0.4269 2.00000
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233 0.5760 2.00000
234 0.5764 2.00000
235 0.6277 2.00000
236 0.7732 2.00000
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238 0.7791 2.00000
239 0.8910 2.00000
240 1.0049 2.00000
241 1.0567 2.00000
242 1.0571 2.00000
243 1.2396 2.00000
244 1.2401 2.00000
245 1.3863 2.00000
246 1.5363 2.00000
247 1.7533 2.00000
248 1.7538 2.00000
249 1.7719 2.00000
250 1.8241 2.00000
251 1.8243 2.00000
252 2.1919 2.00000
253 2.2728 2.00000
254 2.4147 2.00000
255 2.4154 2.00000
256 2.7906 2.00583
257 3.0510 2.04564
258 3.1362 1.79557
259 3.1414 1.76905
260 3.1416 1.76798
261 3.3209 0.41802
262 3.5014 -0.07025
263 3.5045 -0.06977
264 3.6925 -0.00713
265 3.6941 -0.00693
266 3.7655 -0.00151
267 3.7655 -0.00151
268 3.8708 -0.00009
269 3.9698 -0.00000
270 3.9699 -0.00000
271 4.1275 -0.00000
272 4.1277 -0.00000
273 4.2898 -0.00000
274 4.2901 -0.00000
275 4.4417 -0.00000
276 4.4595 -0.00000
277 4.4596 -0.00000
278 4.6504 -0.00000
279 4.6505 -0.00000
280 4.7121 -0.00000
281 4.7461 -0.00000
282 4.7468 -0.00000
283 4.8397 -0.00000
284 4.9311 -0.00000
285 5.0175 -0.00000
286 5.1189 -0.00000
287 5.1195 -0.00000
288 5.1337 -0.00000
289 5.1959 -0.00000
290 5.1962 -0.00000
291 5.3097 -0.00000
292 5.3286 -0.00000
293 5.3318 -0.00000
294 5.3321 -0.00000
295 5.4088 -0.00000
296 5.4092 -0.00000
297 5.5427 -0.00000
298 5.5430 -0.00000
299 5.6655 -0.00000
300 5.7386 -0.00000
301 5.7394 -0.00000
302 5.9151 -0.00000
303 5.9154 -0.00000
304 6.0380 -0.00000
305 6.0383 -0.00000
306 6.0585 -0.00000
307 6.2504 -0.00000
308 6.2507 -0.00000
309 6.2972 -0.00000
310 6.3486 -0.00000
311 6.3488 -0.00000
312 6.4895 -0.00000
313 6.4908 -0.00000
314 6.4915 -0.00000
315 6.5161 -0.00000
316 6.6184 -0.00000
317 6.6571 -0.00000
318 6.7386 -0.00000
319 6.7390 -0.00000
320 6.8250 -0.00000
321 6.8607 -0.00000
322 6.8608 -0.00000
323 6.8885 -0.00000
324 6.8887 -0.00000
325 6.9416 -0.00000
326 6.9882 -0.00000
327 6.9888 -0.00000
328 7.1187 -0.00000
329 7.1195 -0.00000
330 7.1767 -0.00000
331 7.1771 -0.00000
332 7.3016 -0.00000
333 7.3421 -0.00000
334 7.3427 -0.00000
335 7.4929 -0.00000
336 7.5619 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -23.1398 2.00000
2 -19.4184 2.00000
3 -19.2322 2.00000
4 -19.0375 2.00000
5 -18.8401 2.00000
6 -18.3820 2.00000
7 -17.8736 2.00000
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9 -16.6289 2.00000
10 -16.3765 2.00000
11 -16.2916 2.00000
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13 -16.0801 2.00000
14 -16.0135 2.00000
15 -15.8786 2.00000
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17 -15.7345 2.00000
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19 -15.6206 2.00000
20 -15.4704 2.00000
21 -15.4129 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.5881: real time 0.5881
FORLOC: cpu time 0.0543: real time 0.0543
FORNL : cpu time 16.5640: real time 16.5648
STRESS: cpu time 131.1214: real time 131.1376
FORCOR: cpu time 0.1341: real time 0.1341
FORHAR: cpu time 0.0688: real time 0.0688
MIXING: cpu time 0.0094: real time 0.0094
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.63181 500.63181 500.63181
Ewald 187469.28858187476.18695************ 0.98388 4.54870 2.80922
Hartree194216.53478194222.58479************ 0.83135 3.90201 2.26636
E(xc) -2051.52039 -2051.51903 -2045.89402 0.00204 0.00067 0.00113
Local ************************379305.96752 -1.91213 -8.48294 -5.05408
n-local 821.59693 821.56870 936.19347 -0.02336 -0.00689 0.00654
augment -172.47679 -172.47388 -187.63670 0.00668 0.00366 0.00236
Kinetic 8080.50361 8080.33664 7548.74983 -0.21197 0.01765 -0.08152
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -60.9018487 -61.2621602 -46.7373685 -0.3235054 -0.0171427 -0.0499882
in kB -52.0530953 -52.3610552 -39.9466478 -0.2765016 -0.0146520 -0.0427251
external PRESSURE = -48.1202661 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1874.54
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.970E+02 0.350E+00 0.448E+03 -.938E+02 0.351E+01 -.452E+03 0.353E-01 -.722E+01 0.434E+01 -.236E-04 -.725E-05 0.614E-03
-.408E+02 0.808E+02 0.111E+04 0.372E+02 -.776E+02 -.111E+04 0.333E+01 -.271E+01 0.144E+01 0.329E-04 -.232E-05 0.142E-02
-.496E+02 -.758E+02 0.111E+04 0.486E+02 0.711E+02 -.111E+04 0.683E+00 0.425E+01 0.143E+01 -.107E-04 0.258E-04 0.142E-02
0.904E+02 -.508E+01 0.111E+04 -.858E+02 0.656E+01 -.111E+04 -.402E+01 -.153E+01 0.144E+01 -.201E-04 -.265E-04 0.142E-02
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0.825E+02 -.335E+02 -.467E+03 -.818E+02 0.351E+02 0.471E+03 -.398E+01 0.831E+00 -.677E+01 -.248E-04 -.286E-04 -.151E-02
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0.876E+02 -.404E+02 0.224E+03 -.868E+02 0.412E+02 -.219E+03 -.498E+01 0.142E+01 -.756E+01 0.413E-05 -.181E-04 0.175E-03
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0.623E+02 0.248E+02 -.802E+03 -.632E+02 -.265E+02 0.807E+03 -.147E+01 -.698E+00 -.465E+01 0.496E-04 0.341E-04 -.229E-02
-.792E+02 0.548E+02 -.122E+03 0.795E+02 -.539E+02 0.127E+03 0.376E+01 -.313E+01 -.665E+01 -.345E-04 -.893E-05 -.628E-03
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0.870E+02 0.412E+02 -.122E+03 -.865E+02 -.419E+02 0.127E+03 -.460E+01 -.169E+01 -.665E+01 0.969E-05 0.348E-04 -.627E-03
-.741E+02 0.536E+02 0.569E+03 0.744E+02 -.523E+02 -.565E+03 0.307E+01 -.321E+01 -.761E+01 0.682E-05 -.238E-04 0.765E-03
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0.834E+02 0.373E+02 0.569E+03 -.825E+02 -.383E+02 -.565E+03 -.431E+01 -.105E+01 -.760E+01 -.240E-04 0.713E-05 0.765E-03
-.215E+02 -.715E+01 0.119E+04 0.221E+02 0.720E+01 -.119E+04 0.385E+00 -.894E+00 0.242E+01 0.108E-04 -.417E-04 0.189E-02
0.169E+02 -.150E+02 0.119E+04 -.173E+02 0.156E+02 -.119E+04 0.582E+00 0.779E+00 0.241E+01 0.289E-04 0.357E-04 0.190E-02
0.455E+01 0.222E+02 0.119E+04 -.482E+01 -.227E+02 -.119E+04 -.966E+00 0.115E+00 0.241E+01 -.447E-04 0.147E-04 0.190E-02
-.491E+00 -.804E+00 -.760E+03 0.518E+00 0.840E+00 0.761E+03 -.276E-01 -.407E-01 -.104E+01 0.316E-05 -.437E-04 -.244E-02
-----------------------------------------------------------------------------------------------
-.847E-01 0.340E-01 0.236E+02 0.110E-12 -.688E-14 0.341E-12 0.811E-01 -.332E-01 -.236E+02 -.216E-04 -.719E-04 -.686E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.24069 2.63349 32.46630 3.266173 -0.764579 2.076400
2.03136 4.00220 32.46640 -0.973817 3.205696 2.076662
-0.79071 6.15223 32.46644 -2.295657 -2.445150 2.070023
-1.13077 2.42209 25.96540 1.073558 0.107130 1.887402
2.15944 4.20375 25.96531 -0.632138 0.877121 1.888553
-1.02862 6.16238 25.96538 -0.445668 -0.984826 1.888114
-1.13135 2.39093 19.75769 1.612312 0.306337 2.815693
2.18672 4.21883 19.75773 -1.071056 1.244866 2.816767
-1.05535 6.17845 19.75772 -0.542767 -1.549728 2.817045
-1.16646 2.38570 13.51198 1.773910 0.472021 2.173889
2.20858 4.19074 13.51202 -1.294185 1.312475 2.174014
-1.04238 6.21149 13.51194 -0.478032 -1.773282 2.174489
2.75870 0.28703 29.19667 -1.352941 0.554898 0.358408
5.75534 2.24549 29.19668 0.194961 -1.446573 0.358554
2.56079 3.86137 29.19665 1.162552 0.899128 0.358268
2.64599 0.21595 22.84792 -0.747480 1.583401 2.469530
5.87331 2.18356 22.84793 -0.996961 -1.440894 2.468582
2.55564 3.99460 22.84791 1.746260 -0.143169 2.468539
2.63792 0.21823 16.66042 0.002734 1.362928 2.916905
5.87535 2.17546 16.66036 -1.182955 -0.680729 2.918177
2.56154 4.00033 16.66049 1.185116 -0.679633 2.915172
2.69888 0.12302 10.24474 -1.649330 2.405004 0.156658
-1.45597 2.27578 10.24474 -1.258474 -2.630375 0.156717
2.44867 3.99521 10.24475 2.909804 0.228613 0.157688
7.38322 -0.00006 27.40683 -0.005702 -0.009593 -6.179714
7.38303 0.00009 20.59624 0.003126 -0.000772 -2.090716
0.00021 0.00034 13.87768 -0.004533 -0.009920 2.673166
0.00013 0.00007 7.23439 0.008884 0.002871 -47.021613
-0.00016 -0.00010 30.94834 -0.001878 -0.001825 4.044804
7.38316 -0.00006 23.96970 -0.000815 -0.001793 -4.032820
7.38312 0.00019 17.21789 0.004791 -0.004316 2.212848
0.00012 0.00008 10.61423 -0.003781 -0.003690 -6.113352
4.87260 0.10209 30.90794 0.241890 2.965958 -2.104789
-2.52479 4.16854 30.90802 -2.691020 -1.272213 -2.105803
1.34373 2.12336 30.90732 2.451417 -1.690600 -2.101008
4.80478 0.03373 24.38552 0.410196 3.058025 -0.830800
-2.43161 4.14422 24.38548 -2.853583 -1.173592 -0.830320
1.31848 2.21632 24.38552 2.444903 -1.884434 -0.830882
4.80657 0.05071 18.17527 0.719528 2.989774 -0.301094
-2.44721 4.13721 18.17531 -2.948551 -0.875044 -0.303173
1.33234 2.20621 18.17519 2.231582 -2.116169 -0.299415
4.79068 0.12220 11.84584 0.495244 1.864689 -0.147993
-2.50125 4.08781 11.84582 -1.862086 -0.503692 -0.147921
1.40197 2.18389 11.84579 1.373984 -1.352216 -0.147478
-2.35540 4.19271 27.54358 1.981503 1.633785 -0.970198
1.23833 2.25783 27.54361 -2.402079 0.908841 -0.974106
4.80869 -0.05658 27.54359 0.423827 -2.532479 -0.969926
-2.36505 4.18857 21.27716 2.149617 2.238627 -0.344142
1.24673 2.25171 21.27723 -3.014658 0.742279 -0.345287
4.80989 -0.04618 21.27715 0.864016 -2.980551 -0.342261
-2.35788 4.19329 15.04612 2.850549 1.487959 -0.788886
1.23911 2.25561 15.04601 -2.713188 1.727413 -0.783736
4.81046 -0.05469 15.04613 -0.135138 -3.213043 -0.788024
-2.24542 4.44839 8.26878 1.699996 -1.064930 3.179046
0.96195 2.22525 8.26869 0.070042 2.004995 3.179547
1.28353 6.11448 8.26879 -1.772378 -0.940472 3.179105
0.00014 0.00027 28.63567 -0.000880 -0.002885 6.977234
-3.69154 6.39407 21.93684 -0.002982 0.001352 -0.960267
-3.69145 6.39397 15.29061 -0.003392 -0.002266 -2.988463
7.38322 0.00001 8.18596 -0.007147 -0.002979 44.338532
0.00007 0.00015 32.27430 -0.001311 -0.002134 -3.476221
-3.69162 6.39409 25.29281 0.000030 0.001192 0.988413
-3.69125 6.39395 18.61189 -0.008480 0.001406 -2.509682
0.00004 0.00018 11.85402 -0.004856 -0.009434 4.195192
1.74728 5.99972 32.73592 -0.921802 -2.580065 -1.238615
-2.37758 4.90757 32.73582 2.698790 0.493076 -1.238512
0.63040 1.88169 32.73739 -1.775837 2.093521 -1.234698
1.95720 5.86657 25.81229 1.186626 3.079918 2.070210
-2.36753 5.15580 25.81230 -3.259716 -0.512957 2.068785
0.41042 1.76593 25.81228 2.074875 -2.566608 2.069127
2.08762 5.89105 19.53205 1.681927 3.142953 0.938183
-2.45400 5.25654 19.53190 -3.560671 -0.115415 0.939530
0.36632 1.64063 19.53199 1.883789 -3.027721 0.937777
1.94469 5.84968 13.23648 2.610542 2.680181 -0.484129
-2.34662 5.15341 13.23650 -3.630010 0.916563 -0.485319
0.40195 1.78518 13.23655 1.023995 -3.599859 -0.485997
4.17229 4.52275 29.13918 0.876159 1.524693 1.139358
1.38026 1.35206 29.13920 -1.755770 -0.004086 1.140569
5.52238 0.51941 29.13919 0.880262 -1.522563 1.139743
4.08428 4.71967 22.67346 1.623258 2.632492 1.852373
1.25381 1.17725 22.67344 -3.092529 0.089852 1.852341
5.73687 0.49718 22.67351 1.469041 -2.722676 1.852149
4.07483 4.66024 16.38720 1.293953 4.474103 0.502145
1.30999 1.19879 16.38719 -4.525356 -1.110737 0.499874
5.68999 0.53514 16.38728 3.226130 -3.361936 0.503274
4.21222 4.58898 9.97990 -0.222491 0.488870 -0.440498
1.30304 1.35337 9.97992 -0.311770 -0.435293 -0.440380
5.55970 0.45177 9.97991 0.534616 -0.052574 -0.441063
5.45154 2.24242 31.06497 -1.806614 1.541387 -1.635593
2.71567 3.59979 31.06498 -0.429292 -2.338218 -1.641382
2.90790 0.55196 31.06500 2.235476 0.797839 -1.638976
5.33189 1.97642 24.64949 -3.359136 2.419331 -2.171437
3.00568 3.62937 24.64952 -0.414117 -4.119611 -2.174859
2.73736 0.78833 24.64952 3.774658 1.700838 -2.173206
5.34350 1.95410 18.46049 -4.231939 2.231934 -2.784498
3.01926 3.65057 18.46046 0.182471 -4.779455 -2.783832
2.71219 0.78948 18.46048 4.046666 2.548837 -2.784049
5.36373 2.04836 12.07288 -2.766124 2.101627 -2.350450
2.92746 3.62094 12.07288 -0.436867 -3.446474 -2.350989
2.78374 0.72479 12.07287 3.201978 1.345252 -2.351039
-0.92206 5.66542 27.77849 3.299506 -0.856303 -0.354316
-0.75369 2.76287 27.77849 -0.907785 3.285042 -0.354898
1.67578 4.35994 27.77844 -2.390360 -2.428803 -0.355140
-0.98122 5.60074 21.53453 4.138047 -2.270633 -2.188771
-0.66811 2.74400 21.53453 -0.102965 4.718902 -2.188048
1.64935 4.44354 21.53453 -4.034928 -2.449475 -2.188188
-0.96933 5.60418 15.35245 3.404817 -1.925460 -3.095838
-0.67709 2.75259 15.35244 -0.034878 3.912508 -3.097358
1.64638 4.43143 15.35244 -3.369344 -1.987167 -3.095533
-0.63653 5.62678 8.62322 1.003036 -0.847971 1.047150
-0.86301 3.02950 8.62324 0.233845 1.292566 1.046744
1.49955 4.13201 8.62322 -1.235910 -0.444821 1.046955
0.53009 1.78388 38.04654 -0.000863 -0.004207 -0.098727
-----------------------------------------------------------------------------------
total drift: -0.003645 0.000684 -0.028673
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -774.2040634426 eV
energy without entropy= -774.1703219219 energy(sigma->0) = -774.19281627
d Force = 0.7670954E+01[-0.107E+02, 0.261E+02] d Energy = 0.1020461E+02-0.253E+01
d Force =-0.7010902E+03[-0.810E+03,-0.592E+03] d Ewald =-0.6988561E+03-0.223E+01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0691: real time 0.0691
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0445: real time 0.0445
FEWALD: cpu time 0.0037: real time 0.0037
ORTHCH: cpu time 14.9897: real time 14.9906
LOOP+: cpu time 4412.7140: real time 4413.2965
--------------------------------------- Iteration 4( 1) ---------------------------------------
POTLOK: cpu time 0.0676: real time 0.0676
SETDIJ: cpu time 0.0065: real time 0.0065
EDDAV: cpu time 106.0791: real time 106.0943
CHARGE: cpu time 0.6806: real time 0.6808
MIXING: cpu time 0.0023: real time 0.0023
--------------------------------------------
LOOP: cpu time 106.8362: real time 106.8515
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.7493125E+00 (-0.2331061E+02)
number of electron 518.9999955 magnetization
augmentation part 4.4910081 magnetization
free energy = -0.774953370975E+03 energy without entropy= -0.774939880766E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 2) ---------------------------------------
POTLOK: cpu time 0.0644: real time 0.0644
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 164.2911: real time 164.3141
CHARGE: cpu time 0.8669: real time 0.8669
MIXING: cpu time 0.0022: real time 0.0022
--------------------------------------------
LOOP: cpu time 165.2314: real time 165.2544
eigenvalue-minimisations : 3584
total energy-change (2. order) :-0.1320342E+01 (-0.1718188E+01)
number of electron 518.9999964 magnetization
augmentation part 4.5127101 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3625
0.3625
free energy = -0.776273713167E+03 energy without entropy= -0.776319259015E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 3) ---------------------------------------
POTLOK: cpu time 0.0642: real time 0.0642
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 131.5459: real time 131.5623
CHARGE: cpu time 0.6010: real time 0.6010
MIXING: cpu time 0.0021: real time 0.0021
--------------------------------------------
LOOP: cpu time 132.2199: real time 132.2363
eigenvalue-minimisations : 3304
total energy-change (2. order) :-0.9625715E+00 (-0.4454059E+01)
number of electron 518.9999925 magnetization
augmentation part 2.9794183 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3618
0.6876 0.0360
free energy = -0.777236284681E+03 energy without entropy= -0.777226451532E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 4) ---------------------------------------
POTLOK: cpu time 0.0638: real time 0.0638
SETDIJ: cpu time 0.0070: real time 0.0070
EDDAV: cpu time 157.1727: real time 157.1912
CHARGE: cpu time 0.7085: real time 0.7086
MIXING: cpu time 0.0022: real time 0.0022
--------------------------------------------
LOOP: cpu time 157.9543: real time 157.9729
eigenvalue-minimisations : 3528
total energy-change (2. order) :-0.2830697E+00 (-0.6367055E+01)
number of electron 518.9999959 magnetization
augmentation part 4.8369653 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3265
0.7752 0.1708 0.0333
free energy = -0.777519354380E+03 energy without entropy= -0.777485713123E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 5) ---------------------------------------
POTLOK: cpu time 0.0682: real time 0.0682
SETDIJ: cpu time 0.0070: real time 0.0070
EDDAV: cpu time 168.2155: real time 168.2388
CHARGE: cpu time 0.6030: real time 0.6031
MIXING: cpu time 0.0025: real time 0.0025
--------------------------------------------
LOOP: cpu time 168.8962: real time 168.9195
eigenvalue-minimisations : 3780
total energy-change (2. order) : 0.1785523E+01 (-0.1968126E+01)
number of electron 518.9999962 magnetization
augmentation part 4.6712461 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3704
0.6476 0.6476 0.1526 0.0340
free energy = -0.775733831268E+03 energy without entropy= -0.775743533472E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 6) ---------------------------------------
POTLOK: cpu time 0.0680: real time 0.0680
SETDIJ: cpu time 0.0079: real time 0.0079
EDDAV: cpu time 156.5298: real time 156.5479
CHARGE: cpu time 0.5999: real time 0.5999
MIXING: cpu time 0.0025: real time 0.0025
--------------------------------------------
LOOP: cpu time 157.2082: real time 157.2263
eigenvalue-minimisations : 3528
total energy-change (2. order) : 0.2710849E+00 (-0.1305674E+00)
number of electron 518.9999961 magnetization
augmentation part 4.6394513 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4418
0.8205 0.8205 0.3793 0.1547 0.0339
free energy = -0.775462746377E+03 energy without entropy= -0.775526905013E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 7) ---------------------------------------
POTLOK: cpu time 0.0663: real time 0.0663
SETDIJ: cpu time 0.0072: real time 0.0072
EDDAV: cpu time 140.8752: real time 140.8897
CHARGE: cpu time 0.6026: real time 0.6027
MIXING: cpu time 0.0025: real time 0.0025
--------------------------------------------
LOOP: cpu time 141.5538: real time 141.5683
eigenvalue-minimisations : 3360
total energy-change (2. order) : 0.8535095E-01 (-0.3010576E-01)
number of electron 518.9999962 magnetization
augmentation part 4.6729243 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6678
1.4197 1.4197 0.6100 0.0339 0.1544 0.3690
free energy = -0.775377395423E+03 energy without entropy= -0.775467528718E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 8) ---------------------------------------
POTLOK: cpu time 0.0699: real time 0.0699
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 141.9173: real time 141.9379
CHARGE: cpu time 0.6038: real time 0.6040
MIXING: cpu time 0.0029: real time 0.0029
--------------------------------------------
LOOP: cpu time 142.6005: real time 142.6214
eigenvalue-minimisations : 3220
total energy-change (2. order) :-0.3615148E+00 (-0.6841116E+00)
number of electron 518.9999937 magnetization
augmentation part 3.3915393 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5946
1.4416 1.4416 0.5765 0.3787 0.0339 0.1508 0.1389
free energy = -0.775738910238E+03 energy without entropy= -0.775604223483E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 9) ---------------------------------------
POTLOK: cpu time 0.0643: real time 0.0643
SETDIJ: cpu time 0.0074: real time 0.0074
EDDAV: cpu time 151.2112: real time 151.2357
CHARGE: cpu time 0.6337: real time 0.6340
MIXING: cpu time 0.0028: real time 0.0028
--------------------------------------------
LOOP: cpu time 151.9195: real time 151.9443
eigenvalue-minimisations : 3528
total energy-change (2. order) : 0.4223522E+00 (-0.6263006E-01)
number of electron 518.9999948 magnetization
augmentation part 3.9422928 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5696
1.4839 1.4839 0.5320 0.3753 0.0339 0.1552 0.2464 0.2464
free energy = -0.775316558009E+03 energy without entropy= -0.775218713653E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 10) ---------------------------------------
POTLOK: cpu time 0.0751: real time 0.0751
SETDIJ: cpu time 0.0065: real time 0.0065
EDDAV: cpu time 149.3320: real time 149.3519
CHARGE: cpu time 0.7000: real time 0.7002
MIXING: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 150.1166: real time 150.1367
eigenvalue-minimisations : 3584
total energy-change (2. order) :-0.1889896E-01 (-0.2895339E-01)
number of electron 518.9999948 magnetization
augmentation part 3.8960426 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5997
1.5309 1.5309 0.5699 0.5699 0.4274 0.4274 0.0339 0.1536 0.1536
free energy = -0.775335456967E+03 energy without entropy= -0.775210158828E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 11) ---------------------------------------
POTLOK: cpu time 0.0740: real time 0.0740
SETDIJ: cpu time 0.0065: real time 0.0065
EDDAV: cpu time 160.9502: real time 160.9762
CHARGE: cpu time 3.7816: real time 3.7824
MIXING: cpu time 0.0150: real time 0.0150
--------------------------------------------
LOOP: cpu time 164.8272: real time 164.8540
eigenvalue-minimisations : 3612
total energy-change (2. order) : 0.1080006E+00 (-0.1765399E-01)
number of electron 518.9999951 magnetization
augmentation part 4.1329573 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6290
1.8253 1.2932 0.8214 0.8214 0.0339 0.4750 0.3554 0.3554 0.1544 0.1544
free energy = -0.775227456385E+03 energy without entropy= -0.775142277273E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 12) ---------------------------------------
POTLOK: cpu time 0.1854: real time 0.1854
SETDIJ: cpu time 0.0115: real time 0.0115
EDDAV: cpu time 131.7316: real time 131.7516
CHARGE: cpu time 2.6546: real time 2.6547
MIXING: cpu time 0.0171: real time 0.0171
--------------------------------------------
LOOP: cpu time 134.6002: real time 134.6203
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.2307054E-01 (-0.3437850E-02)
number of electron 518.9999955 magnetization
augmentation part 4.2287806 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6605
2.1670 1.0686 1.0686 1.0329 0.4633 0.4633 0.0339 0.3577 0.3023 0.1539
0.1539
free energy = -0.775204385840E+03 energy without entropy= -0.775140478737E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 13) ---------------------------------------
POTLOK: cpu time 0.1761: real time 0.1764
SETDIJ: cpu time 0.0113: real time 0.0113
EDDAV: cpu time 153.4254: real time 153.4459
CHARGE: cpu time 3.7177: real time 3.7184
MIXING: cpu time 0.0186: real time 0.0186
--------------------------------------------
LOOP: cpu time 157.3492: real time 157.3706
eigenvalue-minimisations : 3556
total energy-change (2. order) : 0.1343071E-01 (-0.6042197E-02)
number of electron 518.9999956 magnetization
augmentation part 4.3779774 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6773
2.1961 1.1330 1.1330 0.9121 0.6888 0.6888 0.0339 0.3791 0.3791 0.2759
0.1539 0.1539
free energy = -0.775190955133E+03 energy without entropy= -0.775174498954E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 14) ---------------------------------------
POTLOK: cpu time 0.1862: real time 0.1862
SETDIJ: cpu time 0.0114: real time 0.0113
EDDAV: cpu time 124.3069: real time 124.3339
CHARGE: cpu time 3.8857: real time 3.8861
MIXING: cpu time 0.0191: real time 0.0191
--------------------------------------------
LOOP: cpu time 128.4093: real time 128.4366
eigenvalue-minimisations : 3248
total energy-change (2. order) :-0.6709299E-03 (-0.1175715E-02)
number of electron 518.9999957 magnetization
augmentation part 4.3977346 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7018
2.1753 1.2300 1.2300 1.1809 0.7578 0.7578 0.0339 0.3960 0.3960 0.3782
0.2792 0.1540 0.1540
free energy = -0.775191626063E+03 energy without entropy= -0.775173046330E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 15) ---------------------------------------
POTLOK: cpu time 0.1870: real time 0.1871
SETDIJ: cpu time 0.0117: real time 0.0117
EDDAV: cpu time 167.4710: real time 167.4953
CHARGE: cpu time 0.6887: real time 0.6888
MIXING: cpu time 0.0040: real time 0.0040
--------------------------------------------
LOOP: cpu time 168.3624: real time 168.3869
eigenvalue-minimisations : 3388
total energy-change (2. order) :-0.1155636E-03 (-0.2312250E-03)
number of electron 518.9999957 magnetization
augmentation part 4.4176035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7334
2.1794 1.4090 1.4090 0.9605 0.9237 0.7635 0.7635 0.0339 0.3954 0.3954
0.4484 0.2778 0.1540 0.1540
free energy = -0.775191741626E+03 energy without entropy= -0.775179964341E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 16) ---------------------------------------
POTLOK: cpu time 0.0664: real time 0.0664
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 138.1662: real time 138.1863
CHARGE: cpu time 0.6025: real time 0.6025
MIXING: cpu time 0.0044: real time 0.0044
--------------------------------------------
LOOP: cpu time 138.8461: real time 138.8663
eigenvalue-minimisations : 3500
total energy-change (2. order) : 0.2687455E-03 (-0.1019731E-03)
number of electron 518.9999957 magnetization
augmentation part 4.4219192 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7733
2.1896 1.6541 1.6541 0.9799 0.9799 0.9237 0.6999 0.6999 0.0339 0.3970
0.3970 0.4045 0.2781 0.1540 0.1540
free energy = -0.775191472881E+03 energy without entropy= -0.775180588389E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 17) ---------------------------------------
POTLOK: cpu time 0.0621: real time 0.0621
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 167.5076: real time 167.5356
CHARGE: cpu time 0.6308: real time 0.6309
MIXING: cpu time 0.0046: real time 0.0046
--------------------------------------------
LOOP: cpu time 168.2120: real time 168.2400
eigenvalue-minimisations : 3640
total energy-change (2. order) : 0.1519425E-03 (-0.6222980E-04)
number of electron 518.9999957 magnetization
augmentation part 4.4203485 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7890
2.2344 1.8135 1.8135 1.0690 1.0690 1.0255 0.6868 0.6868 0.0339 0.1540
0.1540 0.2780 0.4035 0.4035 0.3991 0.3991
free energy = -0.775191320938E+03 energy without entropy= -0.775180034730E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 18) ---------------------------------------
POTLOK: cpu time 0.0660: real time 0.0660
SETDIJ: cpu time 0.0074: real time 0.0074
EDDAV: cpu time 127.8843: real time 127.9022
CHARGE: cpu time 2.4026: real time 2.4028
MIXING: cpu time 0.0045: real time 0.0045
--------------------------------------------
LOOP: cpu time 130.3647: real time 130.3827
eigenvalue-minimisations : 3304
total energy-change (2. order) : 0.3585074E-04 (-0.2549195E-04)
number of electron 518.9999957 magnetization
augmentation part 4.4205185 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7929
2.2834 1.7852 1.7852 1.0758 1.0758 1.0477 0.7305 0.7305 0.7566 0.0339
0.1540 0.1540 0.4401 0.3958 0.3958 0.2780 0.3566
free energy = -0.775191285088E+03 energy without entropy= -0.775180288276E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 19) ---------------------------------------
POTLOK: cpu time 0.0653: real time 0.0653
SETDIJ: cpu time 0.0063: real time 0.0063
EDDAV: cpu time 126.8169: real time 126.8333
CHARGE: cpu time 0.6048: real time 0.6049
MIXING: cpu time 0.0060: real time 0.0060
--------------------------------------------
LOOP: cpu time 127.4993: real time 127.5158
eigenvalue-minimisations : 2632
total energy-change (2. order) :-0.1377142E-04 (-0.3813189E-05)
number of electron 518.9999957 magnetization
augmentation part 4.4234207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8121
2.2803 1.8595 1.8595 1.1312 1.1312 1.0544 0.8056 0.8056 0.7538 0.7538
0.0339 0.1540 0.1540 0.3978 0.3978 0.4120 0.2780 0.3559
free energy = -0.775191298859E+03 energy without entropy= -0.775181038000E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 20) ---------------------------------------
POTLOK: cpu time 0.0677: real time 0.0677
SETDIJ: cpu time 0.0074: real time 0.0074
EDDAV: cpu time 106.3279: real time 106.3431
--------------------------------------------
LOOP: cpu time 106.4044: real time 106.4195
eigenvalue-minimisations : 2100
total energy-change (2. order) : 0.7434490E-05 (-0.2041550E-05)
number of electron 518.9999957 magnetization
augmentation part 4.4234207 magnetization
free energy = -0.775191291425E+03 energy without entropy= -0.775181012154E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
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E-fermi : 3.2191 XC(G=0): -7.6353 alpha+bet : -9.1424
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.6400: real time 0.6402
FORLOC: cpu time 0.0447: real time 0.0447
FORNL : cpu time 16.1298: real time 16.1309
STRESS: cpu time 140.7081: real time 140.7224
FORCOR: cpu time 0.3474: real time 0.3474
FORHAR: cpu time 0.0792: real time 0.0792
MIXING: cpu time 0.0057: real time 0.0057
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.63181 500.63181 500.63181
Ewald 187515.79247187522.69028************ 0.95241 4.47205 2.76677
Hartree194182.05058194188.10497************ 0.79366 3.80115 2.24488
E(xc) -2044.78820 -2044.78705 -2039.28403 0.00172 0.00075 0.00108
Local ************************379742.31978 -1.83413 -8.30180 -4.98738
n-local 826.14837 826.11945 933.60353 -0.01887 -0.00535 0.00717
augment -173.16873 -173.16613 -186.09428 0.00311 0.00302 0.00180
Kinetic 8036.16225 8035.99994 7532.28845 -0.20965 0.01189 -0.07800
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -83.8566340 -84.2093454 -90.6295299 -0.3117510 -0.0182779 -0.0436792
in kB -71.6726578 -71.9741219 -77.4614837 -0.2664550 -0.0156222 -0.0373328
external PRESSURE = -73.7027545 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1874.54
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.763E-01 0.408E-01 0.670E+01 0.155E-14 -.403E-12 0.568E-12 0.750E-01 -.381E-01 -.438E+01 -.879E-03 -.161E-02 -.236E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.23611 2.64289 32.47159 2.558896 -1.031528 1.196598
2.02092 4.00154 32.47168 -0.389372 2.726274 1.196050
-0.78486 6.14353 32.47171 -2.172847 -1.699196 1.190306
-1.15784 2.44362 25.96871 1.694545 -0.476994 1.412280
2.15433 4.16955 25.96863 -0.436697 1.706530 1.412844
-0.99644 6.17506 25.96869 -1.261772 -1.229978 1.412580
-1.15883 2.41456 19.76327 2.195543 -0.366275 2.303431
2.18000 4.18322 19.76330 -0.780419 2.085699 2.304581
-1.02115 6.19044 19.76329 -1.416711 -1.718260 2.304777
-1.19278 2.40631 13.52259 2.425330 -0.015704 1.814929
2.20391 4.15767 13.52263 -1.196588 2.119062 1.814916
-1.01137 6.22397 13.52256 -1.225961 -2.093005 1.815438
2.78101 0.27645 29.18959 -1.817425 0.699406 0.245424
5.75335 2.27011 29.18960 0.301837 -1.921764 0.245307
2.54048 3.84735 29.18957 1.519770 1.228954 0.245237
2.67953 0.20391 22.85328 -1.546964 1.750184 1.998526
5.86696 2.21861 22.85329 -0.741468 -2.216012 1.997658
2.52845 3.97159 22.85327 2.289767 0.464941 1.997623
2.67173 0.20562 16.66674 -0.934414 1.652575 2.428078
5.86937 2.21104 16.66669 -0.964745 -1.636842 2.429118
2.53372 3.97737 16.66681 1.903267 -0.013643 2.426528
2.71315 0.10450 10.25996 -1.819755 2.666267 -0.015640
-1.44707 2.29740 10.25996 -1.399553 -2.908702 -0.015587
2.42550 3.99212 10.25997 3.221962 0.246483 -0.014720
7.38323 -0.00005 27.38803 -0.004399 -0.007035 -3.618545
7.38304 0.00009 20.58473 0.002992 -0.000608 -0.515077
0.00020 0.00031 13.86546 -0.004842 -0.010376 3.556738
0.00013 0.00007 7.20494 0.003338 0.000981 -20.366372
-0.00015 -0.00009 30.91335 -0.002849 -0.002961 5.304784
7.38317 -0.00006 23.96027 -0.000390 -0.000982 -2.460182
7.38312 0.00018 17.20241 0.004486 -0.004235 3.348954
0.00011 0.00007 10.59780 -0.004259 -0.004344 -3.769808
4.86937 0.08009 30.91116 0.391801 2.953601 -2.101585
-2.50411 4.17676 30.91124 -2.755338 -1.135951 -2.102918
1.32630 2.13716 30.91060 2.366190 -1.813884 -2.099593
4.77601 0.01383 24.37712 0.870814 3.229581 -0.683303
-2.39999 4.12925 24.37708 -3.232876 -0.860646 -0.682996
1.31564 2.25117 24.37712 2.362555 -2.369757 -0.684001
4.77765 0.03024 18.16634 1.183745 3.166853 -0.144042
-2.41502 4.12240 18.16638 -3.334580 -0.561158 -0.145850
1.32907 2.24148 18.16626 2.152346 -2.607942 -0.142360
4.77315 0.10264 11.83911 0.736261 2.066608 0.073706
-2.47555 4.08240 11.83909 -2.157916 -0.396007 0.073679
1.39382 2.20887 11.83907 1.426994 -1.663596 0.074606
-2.36200 4.16005 27.53500 2.079439 2.027895 -0.893386
1.26992 2.26845 27.53502 -2.793762 0.794490 -0.897851
4.78372 -0.03452 27.53501 0.716535 -2.814828 -0.893321
-2.36818 4.15319 21.26835 2.080890 2.723036 -0.213950
1.27894 2.26667 21.26841 -3.400094 0.440380 -0.214946
4.78083 -0.02577 21.26834 1.317926 -3.163867 -0.212469
-2.36055 4.15865 15.03784 2.676099 1.994523 -0.477954
1.27044 2.27061 15.03773 -3.065714 1.321505 -0.472654
4.78179 -0.03506 15.03785 0.390707 -3.315574 -0.477326
-2.26212 4.45253 8.25408 1.935452 -1.157552 3.260390
0.96671 2.20872 8.25399 0.031912 2.253802 3.260543
1.29546 6.12688 8.25409 -1.969958 -1.098090 3.260412
0.00013 0.00025 28.65364 -0.001167 -0.003042 4.351966
-3.69154 6.39407 21.95505 -0.002735 0.001493 -2.307922
-3.69145 6.39398 15.29758 -0.002217 -0.000917 -3.550116
7.38323 0.00001 8.23060 -0.001095 0.000225 17.422323
0.00007 0.00014 32.27470 -0.000652 -0.001266 -4.161849
-3.69162 6.39409 25.31227 -0.000077 0.000944 -0.588516
-3.69126 6.39396 18.62025 -0.007269 0.001996 -3.164814
0.00003 0.00016 11.87361 -0.003621 -0.007940 1.658957
1.74664 6.01310 32.75561 -0.867470 -2.601173 -1.562583
-2.38888 4.90032 32.75552 2.689765 0.549946 -1.562718
0.64232 1.87550 32.75695 -1.820617 2.057750 -1.556804
1.94918 5.86457 25.82026 1.438952 2.452546 1.893992
-2.36180 5.14985 25.82027 -2.842285 0.019544 1.892786
0.41270 1.77387 25.82025 1.405807 -2.470975 1.893083
2.07380 5.88756 19.54204 1.914181 2.543706 0.627443
-2.44406 5.24631 19.54191 -3.157973 0.385503 0.628237
0.37021 1.65436 19.54199 1.248218 -2.929118 0.627040
1.93750 5.84721 13.25127 2.693853 2.169080 -0.827604
-2.34089 5.14842 13.25129 -3.227692 1.245657 -0.828394
0.40340 1.79264 13.25133 0.538023 -3.415932 -0.829082
4.17672 4.52305 29.14037 0.392326 1.388863 1.086475
1.37779 1.35574 29.14039 -1.396702 -0.355323 1.087463
5.52042 0.51542 29.14038 1.004829 -1.034947 1.086583
4.08683 4.70607 22.68295 1.065133 2.612565 1.556515
1.26431 1.18626 22.68294 -2.795627 -0.383095 1.556503
5.72382 0.50177 22.68300 1.730712 -2.228936 1.556486
4.07792 4.64972 16.39985 0.709125 4.180459 0.089680
1.31756 1.20673 16.39984 -3.977369 -1.471170 0.088038
5.67933 0.53773 16.39992 3.264484 -2.707064 0.091059
4.21460 4.57892 9.98444 -0.368336 0.696008 -0.448445
1.31056 1.36046 9.98446 -0.418248 -0.665703 -0.448245
5.54980 0.45473 9.98445 0.786923 -0.029574 -0.448891
5.41303 2.22744 31.05542 -1.206339 1.852042 -0.586933
2.74788 3.57395 31.05543 -0.998523 -1.973601 -0.591625
2.91417 0.59278 31.05545 2.204375 0.122545 -0.589967
5.29670 1.96474 24.64103 -2.473006 2.699742 -1.617634
3.03339 3.60472 24.64106 -1.100767 -3.492297 -1.620272
2.74484 0.82465 24.64106 3.574545 0.793134 -1.618906
5.30731 1.94392 18.45267 -3.259231 2.507055 -2.186096
3.04617 3.62432 18.45263 -0.542145 -4.074883 -2.185584
2.72147 0.82591 18.45265 3.798884 1.569336 -2.185685
5.32870 2.03832 12.07168 -2.027529 2.252581 -2.052429
2.95367 3.59562 12.07168 -0.937028 -2.882384 -2.052887
2.79256 0.76015 12.07167 2.963737 0.630379 -2.052845
-0.91523 5.62647 27.76982 3.171444 -0.102245 -0.056292
-0.72337 2.78826 27.76982 -1.496440 2.797243 -0.056824
1.63864 4.37350 27.76977 -1.673473 -2.695098 -0.057122
-0.97185 5.56455 21.52789 3.904529 -1.359496 -1.678472
-0.64145 2.77020 21.52789 -0.775016 4.061390 -1.677632
1.61332 4.45353 21.52789 -3.129149 -2.702978 -1.677831
-0.96029 5.56857 15.34502 3.189820 -1.004489 -2.539764
-0.65077 2.77822 15.34501 -0.724868 3.266024 -2.540830
1.61102 4.44142 15.34501 -2.464429 -2.261613 -2.539384
-0.63238 5.61992 8.61332 0.916997 -0.706908 1.088572
-0.85914 3.03652 8.61334 0.154538 1.147545 1.088194
1.49153 4.13184 8.61332 -1.070815 -0.440852 1.088476
0.53009 1.78392 38.04723 -0.001021 -0.004621 -0.098476
-----------------------------------------------------------------------------------
total drift: -0.002227 0.001141 -0.047403
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -775.1912914245 eV
energy without entropy= -775.1810121545 energy(sigma->0) = -775.18786500
d Force = 0.1076422E+01[-0.980E+00, 0.313E+01] d Energy = 0.9872280E+00 0.892E-01
d Force = 0.2265629E+03[ 0.217E+03, 0.236E+03] d Ewald = 0.2264823E+03 0.807E-01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0780: real time 0.0780
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0431: real time 0.0431
FEWALD: cpu time 0.0036: real time 0.0036
ORTHCH: cpu time 10.5223: real time 10.5235
LOOP+: cpu time 3068.0254: real time 3068.4550
--------------------------------------- Iteration 5( 1) ---------------------------------------
POTLOK: cpu time 0.1680: real time 0.1680
SETDIJ: cpu time 0.0565: real time 0.0565
EDDAV: cpu time 144.0656: real time 144.0834
CHARGE: cpu time 0.7072: real time 0.7072
MIXING: cpu time 0.0022: real time 0.0022
--------------------------------------------
LOOP: cpu time 144.9995: real time 145.0173
eigenvalue-minimisations : 2912
total energy-change (2. order) : 0.8134469E+02 (-0.1490359E+04)
number of electron 518.9999970 magnetization
augmentation part 5.3820174 magnetization
free energy = -0.693846611050E+03 energy without entropy= -0.693859370618E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 2) ---------------------------------------
POTLOK: cpu time 0.0714: real time 0.0714
SETDIJ: cpu time 0.0064: real time 0.0064
EDDAV: cpu time 118.2550: real time 118.2691
CHARGE: cpu time 4.0354: real time 4.0361
MIXING: cpu time 0.0100: real time 0.0100
--------------------------------------------
LOOP: cpu time 122.3782: real time 122.3930
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.1154767E+03 (-0.1485045E+03)
number of electron 518.9999905 magnetization
augmentation part 6.0555606 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6365
0.6365
free energy = -0.809323278134E+03 energy without entropy= -0.809324875133E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 3) ---------------------------------------
POTLOK: cpu time 0.1912: real time 0.1912
SETDIJ: cpu time 0.0128: real time 0.0128
EDDAV: cpu time 126.4109: real time 126.4269
CHARGE: cpu time 0.6508: real time 0.6509
MIXING: cpu time 0.0022: real time 0.0022
--------------------------------------------
LOOP: cpu time 127.2680: real time 127.2840
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.5831173E+01 (-0.5231738E+02)
number of electron 518.9999958 magnetization
augmentation part 6.8645340 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5441
0.5441 0.5441
free energy = -0.815154451346E+03 energy without entropy= -0.815106195462E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 4) ---------------------------------------
POTLOK: cpu time 0.0635: real time 0.0635
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 188.4434: real time 188.4678
CHARGE: cpu time 2.7042: real time 2.7046
MIXING: cpu time 0.0035: real time 0.0035
--------------------------------------------
LOOP: cpu time 191.2214: real time 191.2462
eigenvalue-minimisations : 4592
total energy-change (2. order) :-0.1129109E+03 (-0.1475280E+03)
number of electron 518.9999982 magnetization
augmentation part 3.1730067 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4132
0.5550 0.5550 0.1296
free energy = -0.928065323619E+03 energy without entropy= -0.928009592067E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 5) ---------------------------------------
POTLOK: cpu time 0.0815: real time 0.0815
SETDIJ: cpu time 0.0078: real time 0.0078
EDDAV: cpu time 165.4065: real time 165.4282
CHARGE: cpu time 1.0262: real time 1.0266
MIXING: cpu time 0.0104: real time 0.0104
--------------------------------------------
LOOP: cpu time 166.5323: real time 166.5544
eigenvalue-minimisations : 4200
total energy-change (2. order) : 0.1616210E+03 (-0.1360416E+03)
number of electron 518.9999951 magnetization
augmentation part 6.5355622 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3902
0.5770 0.4442 0.4442 0.0952
free energy = -0.766444327939E+03 energy without entropy= -0.766387198670E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 6) ---------------------------------------
POTLOK: cpu time 0.1790: real time 0.1790
SETDIJ: cpu time 0.0116: real time 0.0116
EDDAV: cpu time 145.0254: real time 145.0436
CHARGE: cpu time 0.6811: real time 0.6811
MIXING: cpu time 0.0035: real time 0.0035
--------------------------------------------
LOOP: cpu time 145.9006: real time 145.9188
eigenvalue-minimisations : 3388
total energy-change (2. order) :-0.1842265E+01 (-0.4341799E+02)
number of electron 518.9999950 magnetization
augmentation part 7.1388115 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3854
0.5665 0.5665 0.5207 0.0930 0.1802
free energy = -0.768286592658E+03 energy without entropy= -0.768341852388E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 7) ---------------------------------------
POTLOK: cpu time 0.0647: real time 0.0647
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 132.5902: real time 132.6084
CHARGE: cpu time 0.6552: real time 0.6553
MIXING: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 133.3199: real time 133.3381
eigenvalue-minimisations : 3444
total energy-change (2. order) : 0.7809743E+01 (-0.4134435E+01)
number of electron 518.9999950 magnetization
augmentation part 6.9233375 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4623
0.7890 0.7890 0.4732 0.3149 0.3149 0.0927
free energy = -0.760476849342E+03 energy without entropy= -0.760457858671E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 8) ---------------------------------------
POTLOK: cpu time 0.0700: real time 0.0703
SETDIJ: cpu time 0.0152: real time 0.0152
EDDAV: cpu time 130.1170: real time 130.1314
CHARGE: cpu time 1.5782: real time 1.5783
MIXING: cpu time 0.0029: real time 0.0029
--------------------------------------------
LOOP: cpu time 131.7834: real time 131.7981
eigenvalue-minimisations : 3276
total energy-change (2. order) : 0.1087755E+01 (-0.3964652E+01)
number of electron 518.9999961 magnetization
augmentation part 6.1116876 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4789
0.9571 0.9571 0.4540 0.4540 0.0930 0.2185 0.2185
free energy = -0.759389093863E+03 energy without entropy= -0.759350164612E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 9) ---------------------------------------
POTLOK: cpu time 0.0628: real time 0.0628
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 144.8996: real time 144.9191
CHARGE: cpu time 0.6034: real time 0.6034
MIXING: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 145.5756: real time 145.5951
eigenvalue-minimisations : 3528
total energy-change (2. order) :-0.3200959E-01 (-0.5166034E+01)
number of electron 518.9999917 magnetization
augmentation part 4.8236722 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4949
1.0989 1.0989 0.5043 0.5043 0.2373 0.2373 0.0928 0.1853
free energy = -0.759421103454E+03 energy without entropy= -0.759362840981E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 10) ---------------------------------------
POTLOK: cpu time 0.0636: real time 0.0636
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 141.3642: real time 141.3850
CHARGE: cpu time 0.8350: real time 0.8350
MIXING: cpu time 0.0028: real time 0.0028
--------------------------------------------
LOOP: cpu time 142.2724: real time 142.2932
eigenvalue-minimisations : 3304
total energy-change (2. order) :-0.2267521E+01 (-0.3259397E+02)
number of electron 518.9999959 magnetization
augmentation part 6.0523388 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5338
1.2657 1.2657 0.5585 0.5585 0.3893 0.2527 0.2527 0.0928 0.1679
free energy = -0.761688623989E+03 energy without entropy= -0.761699053820E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 11) ---------------------------------------
POTLOK: cpu time 0.0647: real time 0.0647
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 135.3027: real time 135.3210
CHARGE: cpu time 2.8025: real time 2.8030
MIXING: cpu time 0.0034: real time 0.0034
--------------------------------------------
LOOP: cpu time 138.1801: real time 138.1989
eigenvalue-minimisations : 3304
total energy-change (2. order) :-0.2090569E+00 (-0.7231006E+00)
number of electron 518.9999960 magnetization
augmentation part 6.0798461 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5701
1.4098 1.4098 0.5625 0.5625 0.5099 0.5099 0.2343 0.2343 0.0928 0.1752
free energy = -0.761897680848E+03 energy without entropy= -0.761876808563E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 12) ---------------------------------------
POTLOK: cpu time 0.0620: real time 0.0620
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 138.0759: real time 138.0956
CHARGE: cpu time 0.6747: real time 0.6747
MIXING: cpu time 0.0037: real time 0.0037
--------------------------------------------
LOOP: cpu time 138.8228: real time 138.8426
eigenvalue-minimisations : 3276
total energy-change (2. order) :-0.3184297E+00 (-0.2456796E+00)
number of electron 518.9999962 magnetization
augmentation part 5.9657018 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5807
1.4707 1.4707 0.6317 0.6317 0.5498 0.5498 0.3335 0.2422 0.2422 0.0928
0.1725
free energy = -0.762216110547E+03 energy without entropy= -0.762195887378E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 13) ---------------------------------------
POTLOK: cpu time 0.0668: real time 0.0668
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 125.6380: real time 125.6533
CHARGE: cpu time 0.6791: real time 0.6791
MIXING: cpu time 0.0039: real time 0.0039
--------------------------------------------
LOOP: cpu time 126.3944: real time 126.4097
eigenvalue-minimisations : 3248
total energy-change (2. order) : 0.2978392E+00 (-0.7439715E-01)
number of electron 518.9999962 magnetization
augmentation part 5.9868122 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6501
1.5429 1.5429 0.9715 0.9715 0.5543 0.5543 0.4976 0.4223 0.2388 0.2388
0.0928 0.1738
free energy = -0.761918271358E+03 energy without entropy= -0.761890065593E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 14) ---------------------------------------
POTLOK: cpu time 0.0626: real time 0.0626
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 143.1943: real time 143.2117
CHARGE: cpu time 0.6040: real time 0.6041
MIXING: cpu time 0.0043: real time 0.0043
--------------------------------------------
LOOP: cpu time 143.8722: real time 143.8896
eigenvalue-minimisations : 3360
total energy-change (2. order) : 0.7345970E+00 (-0.5249536E+00)
number of electron 518.9999958 magnetization
augmentation part 6.1936145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6421
1.6240 1.6240 0.9105 0.9105 0.5588 0.5588 0.6358 0.3908 0.3908 0.0928
0.2387 0.2387 0.1737
free energy = -0.761183674327E+03 energy without entropy= -0.761097479248E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 15) ---------------------------------------
POTLOK: cpu time 0.0635: real time 0.0635
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 121.5003: real time 121.5158
CHARGE: cpu time 3.9832: real time 3.9838
MIXING: cpu time 0.0203: real time 0.0203
--------------------------------------------
LOOP: cpu time 125.5742: real time 125.5903
eigenvalue-minimisations : 3276
total energy-change (2. order) : 0.1586686E+01 (-0.2739607E+00)
number of electron 518.9999960 magnetization
augmentation part 6.0184790 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6598
1.5692 1.5692 1.1279 1.1279 0.5586 0.5586 0.6430 0.6430 0.3478 0.3478
0.0928 0.2387 0.2387 0.1738
free energy = -0.759596988426E+03 energy without entropy= -0.759485162886E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 16) ---------------------------------------
POTLOK: cpu time 0.1913: real time 0.1913
SETDIJ: cpu time 0.0121: real time 0.0121
EDDAV: cpu time 142.2765: real time 142.2940
CHARGE: cpu time 0.6030: real time 0.6030
MIXING: cpu time 0.0049: real time 0.0049
--------------------------------------------
LOOP: cpu time 143.0878: real time 143.1053
eigenvalue-minimisations : 3472
total energy-change (2. order) : 0.1052976E+01 (-0.3717014E-01)
number of electron 518.9999959 magnetization
augmentation part 6.0377823 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6643
1.5952 1.5952 1.1660 1.1660 0.6967 0.6967 0.5541 0.5541 0.5031 0.0928
0.1738 0.2387 0.2387 0.3464 0.3464
free energy = -0.758544012347E+03 energy without entropy= -0.758424639744E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 17) ---------------------------------------
POTLOK: cpu time 0.0726: real time 0.0727
SETDIJ: cpu time 0.0064: real time 0.0064
EDDAV: cpu time 136.0382: real time 136.0590
CHARGE: cpu time 3.8759: real time 3.8769
MIXING: cpu time 0.0212: real time 0.0212
--------------------------------------------
LOOP: cpu time 140.0144: real time 140.0362
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4724773E+00 (-0.1308947E+00)
number of electron 518.9999956 magnetization
augmentation part 6.1576602 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7062
1.5402 1.5402 1.5715 1.5715 0.8404 0.8404 0.5531 0.5531 0.6207 0.0928
0.3571 0.1738 0.2384 0.2384 0.2838 0.2838
free energy = -0.758071535030E+03 energy without entropy= -0.757945827529E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 18) ---------------------------------------
POTLOK: cpu time 0.1848: real time 0.1848
SETDIJ: cpu time 0.0116: real time 0.0116
EDDAV: cpu time 135.7440: real time 135.7624
CHARGE: cpu time 0.6080: real time 0.6081
MIXING: cpu time 0.0053: real time 0.0053
--------------------------------------------
LOOP: cpu time 136.5536: real time 136.5722
eigenvalue-minimisations : 3276
total energy-change (2. order) : 0.1214793E+01 (-0.8952602E-01)
number of electron 518.9999957 magnetization
augmentation part 6.0634486 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7413
1.7394 1.7394 1.5920 1.5920 0.9449 0.9449 0.5551 0.5551 0.6444 0.6444
0.0928 0.1738 0.2385 0.2385 0.3053 0.3053 0.2964
free energy = -0.756856741968E+03 energy without entropy= -0.756725001405E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 19) ---------------------------------------
POTLOK: cpu time 0.0755: real time 0.0755
SETDIJ: cpu time 0.0160: real time 0.0160
EDDAV: cpu time 136.3877: real time 136.4055
CHARGE: cpu time 0.6027: real time 0.6028
MIXING: cpu time 0.0059: real time 0.0059
--------------------------------------------
LOOP: cpu time 137.0878: real time 137.1056
eigenvalue-minimisations : 3108
total energy-change (2. order) : 0.8968555E+00 (-0.1984824E-01)
number of electron 518.9999956 magnetization
augmentation part 6.1095390 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7950
2.1195 2.1195 1.5706 1.5706 1.0424 1.0424 0.7470 0.7470 0.5555 0.5555
0.5888 0.0928 0.1738 0.2385 0.2385 0.3414 0.2836 0.2836
free energy = -0.755959886494E+03 energy without entropy= -0.755838728256E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 20) ---------------------------------------
POTLOK: cpu time 0.0675: real time 0.0675
SETDIJ: cpu time 0.0094: real time 0.0094
EDDAV: cpu time 140.1437: real time 140.1631
CHARGE: cpu time 0.6047: real time 0.6049
MIXING: cpu time 0.0053: real time 0.0053
--------------------------------------------
LOOP: cpu time 140.8305: real time 140.8502
eigenvalue-minimisations : 3108
total energy-change (2. order) : 0.1025185E+01 (-0.6762796E-01)
number of electron 518.9999958 magnetization
augmentation part 5.9917875 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8411
2.3645 2.3645 1.5035 1.5035 1.3188 1.3188 0.7937 0.7937 0.5553 0.5553
0.6299 0.6299 0.0928 0.1738 0.2385 0.2385 0.3362 0.2846 0.2846
free energy = -0.754934701945E+03 energy without entropy= -0.754830696925E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 21) ---------------------------------------
POTLOK: cpu time 0.0869: real time 0.0869
SETDIJ: cpu time 0.0114: real time 0.0114
EDDAV: cpu time 122.6271: real time 122.6423
CHARGE: cpu time 0.5999: real time 0.5999
MIXING: cpu time 0.0058: real time 0.0058
--------------------------------------------
LOOP: cpu time 123.3311: real time 123.3463
eigenvalue-minimisations : 3024
total energy-change (2. order) : 0.9250380E+00 (-0.2384824E-01)
number of electron 518.9999956 magnetization
augmentation part 6.0282116 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8702
2.7581 2.7581 1.5289 1.5289 1.3122 1.3122 0.8378 0.8378 0.5553 0.5553
0.6196 0.6196 0.5299 0.0928 0.1738 0.2385 0.2385 0.3373 0.2843 0.2843
free energy = -0.754009663972E+03 energy without entropy= -0.753885504168E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 22) ---------------------------------------
POTLOK: cpu time 0.0625: real time 0.0625
SETDIJ: cpu time 0.0070: real time 0.0070
EDDAV: cpu time 143.2426: real time 143.2603
CHARGE: cpu time 0.7934: real time 0.7935
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 144.1121: real time 144.1298
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.3793881E+00 (-0.3181304E-01)
number of electron 518.9999943 magnetization
augmentation part 5.6699463 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8128
2.4988 2.4988 1.6215 1.6215 1.2842 1.2842 0.8235 0.8235 0.5553 0.5553
0.6559 0.6559 0.0928 0.3804 0.2385 0.2385 0.1738 0.3185 0.2894 0.2894
0.1685
free energy = -0.753630275835E+03 energy without entropy= -0.753379184984E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 23) ---------------------------------------
POTLOK: cpu time 0.0616: real time 0.0616
SETDIJ: cpu time 0.0061: real time 0.0061
EDDAV: cpu time 125.2309: real time 125.2450
CHARGE: cpu time 2.1928: real time 2.1930
MIXING: cpu time 0.0247: real time 0.0247
--------------------------------------------
LOOP: cpu time 127.5162: real time 127.5304
eigenvalue-minimisations : 3024
total energy-change (2. order) :-0.7240613E+00 (-0.1423550E+01)
number of electron 518.9999956 magnetization
augmentation part 6.0777625 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8114
2.2473 2.2473 1.8096 1.8096 1.2040 1.2040 0.8215 0.8215 0.6711 0.6711
0.5544 0.5544 0.6380 0.4705 0.4705 0.0928 0.1738 0.2385 0.2385 0.3483
0.2816 0.2816
free energy = -0.754354337087E+03 energy without entropy= -0.754229831535E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 24) ---------------------------------------
POTLOK: cpu time 0.1851: real time 0.1851
SETDIJ: cpu time 0.0130: real time 0.0130
EDDAV: cpu time 139.9410: real time 139.9590
CHARGE: cpu time 1.1675: real time 1.1676
MIXING: cpu time 0.0099: real time 0.0099
--------------------------------------------
LOOP: cpu time 141.3165: real time 141.3346
eigenvalue-minimisations : 3472
total energy-change (2. order) :-0.1329810E+00 (-0.1800886E-02)
number of electron 518.9999956 magnetization
augmentation part 6.0761480 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8437
2.2738 2.2738 2.2888 1.5437 1.5437 1.0846 0.9553 0.9553 0.7948 0.7948
0.5546 0.5546 0.6548 0.6548 0.0928 0.4088 0.4088 0.1738 0.2385 0.2385
0.3540 0.2807 0.2807
free energy = -0.754487318082E+03 energy without entropy= -0.754359979869E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 25) ---------------------------------------
POTLOK: cpu time 0.2159: real time 0.2159
SETDIJ: cpu time 0.0115: real time 0.0115
EDDAV: cpu time 141.1481: real time 141.1653
CHARGE: cpu time 0.6100: real time 0.6101
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 141.9927: real time 142.0100
eigenvalue-minimisations : 3136
total energy-change (2. order) : 0.1697404E-01 (-0.4543079E-02)
number of electron 518.9999957 magnetization
augmentation part 6.0502611 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8798
2.4898 2.4898 2.3410 1.6665 1.6665 1.0748 1.0748 1.0023 0.7834 0.7834
0.7670 0.7670 0.5546 0.5546 0.6120 0.0928 0.4144 0.4144 0.1738 0.2385
0.2385 0.3530 0.2808 0.2808
free energy = -0.754470344037E+03 energy without entropy= -0.754345742830E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 26) ---------------------------------------
POTLOK: cpu time 0.0761: real time 0.0761
SETDIJ: cpu time 0.0130: real time 0.0130
EDDAV: cpu time 129.7108: real time 129.7268
CHARGE: cpu time 0.6150: real time 0.6151
MIXING: cpu time 0.0094: real time 0.0094
--------------------------------------------
LOOP: cpu time 130.4244: real time 130.4404
eigenvalue-minimisations : 3332
total energy-change (2. order) :-0.3784246E-01 (-0.2729183E-02)
number of electron 518.9999956 magnetization
augmentation part 6.0771586 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8926
2.5955 2.5955 2.2753 1.7565 1.7565 1.0775 1.0775 0.9941 0.7883 0.7883
0.8498 0.8498 0.5546 0.5546 0.7063 0.6279 0.0928 0.1738 0.2385 0.2385
0.4047 0.4047 0.3517 0.2808 0.2808
free energy = -0.754508186494E+03 energy without entropy= -0.754383287461E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 27) ---------------------------------------
POTLOK: cpu time 0.0971: real time 0.0971
SETDIJ: cpu time 0.0116: real time 0.0116
EDDAV: cpu time 133.0048: real time 133.0207
CHARGE: cpu time 3.9413: real time 3.9417
MIXING: cpu time 0.0278: real time 0.0278
--------------------------------------------
LOOP: cpu time 137.0827: real time 137.0990
eigenvalue-minimisations : 3080
total energy-change (2. order) : 0.9336859E-01 (-0.2714388E-03)
number of electron 518.9999956 magnetization
augmentation part 6.0716756 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9004
2.5575 2.5575 2.2848 1.9725 1.9725 0.9873 0.9873 0.9726 0.9726 0.9775
0.8171 0.8171 0.8079 0.5546 0.5546 0.6032 0.5317 0.0928 0.4123 0.4123
0.1738 0.2385 0.2385 0.3524 0.2808 0.2808
free energy = -0.754414817906E+03 energy without entropy= -0.754287781849E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 28) ---------------------------------------
POTLOK: cpu time 0.1900: real time 0.1900
SETDIJ: cpu time 0.0113: real time 0.0122
EDDAV: cpu time 139.2282: real time 139.2493
CHARGE: cpu time 0.6023: real time 0.6025
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 140.0396: real time 140.0619
eigenvalue-minimisations : 3136
total energy-change (2. order) : 0.1277542E+00 (-0.4774208E-03)
number of electron 518.9999957 magnetization
augmentation part 6.0594675 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9144
2.3870 2.3870 2.3685 2.2947 2.2947 1.0947 1.0947 1.0005 1.0005 0.9791
0.7907 0.7907 0.5546 0.5546 0.6932 0.6932 0.6215 0.6215 0.0928 0.1738
0.2385 0.2385 0.4055 0.4055 0.3519 0.2808 0.2808
free energy = -0.754287063705E+03 energy without entropy= -0.754159669901E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 29) ---------------------------------------
POTLOK: cpu time 0.0696: real time 0.0696
SETDIJ: cpu time 0.0097: real time 0.0097
EDDAV: cpu time 136.8467: real time 136.8620
CHARGE: cpu time 1.9546: real time 1.9549
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 138.8884: real time 138.9040
eigenvalue-minimisations : 3080
total energy-change (2. order) : 0.1609151E+00 (-0.3730660E-03)
number of electron 518.9999957 magnetization
augmentation part 6.0539618 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9650
3.8081 2.4714 2.2925 2.2925 1.5580 1.5580 1.1367 1.1367 1.0608 0.9519
0.9519 0.7596 0.7596 0.7871 0.7871 0.5546 0.5546 0.6184 0.0928 0.5046
0.4090 0.4090 0.1738 0.2385 0.2385 0.3521 0.2808 0.2808
free energy = -0.754126148610E+03 energy without entropy= -0.753999625617E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 30) ---------------------------------------
POTLOK: cpu time 0.0626: real time 0.0626
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 122.0992: real time 122.1130
CHARGE: cpu time 0.6039: real time 0.6039
MIXING: cpu time 0.0083: real time 0.0083
--------------------------------------------
LOOP: cpu time 122.7809: real time 122.7946
eigenvalue-minimisations : 2940
total energy-change (2. order) : 0.3026940E+00 (-0.1332634E-02)
number of electron 518.9999956 magnetization
augmentation part 6.0565561 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9379
3.9731 2.2884 2.2884 2.4138 1.5369 1.5369 1.1528 1.1528 1.0763 0.9484
0.9484 0.7597 0.7597 0.5546 0.5546 0.7851 0.7851 0.6183 0.0928 0.5014
0.1738 0.2385 0.2385 0.4093 0.4093 0.3522 0.2808 0.2808 0.0882
free energy = -0.753823454619E+03 energy without entropy= -0.753710243473E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 31) ---------------------------------------
POTLOK: cpu time 0.0628: real time 0.0628
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 128.9073: real time 128.9223
CHARGE: cpu time 3.8108: real time 3.8112
MIXING: cpu time 0.0304: real time 0.0304
--------------------------------------------
LOOP: cpu time 132.8180: real time 132.8334
eigenvalue-minimisations : 3108
total energy-change (2. order) :-0.2839486E-01 (-0.6216254E-04)
number of electron 518.9999956 magnetization
augmentation part 6.0544878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9128
3.9829 2.2826 2.2826 2.4166 1.5275 1.5275 1.1684 1.1684 1.0810 0.9467
0.9467 0.7607 0.7607 0.7842 0.7842 0.5546 0.5546 0.6180 0.0928 0.4966
0.4097 0.4097 0.3522 0.2385 0.2385 0.1738 0.2808 0.2808 0.0611 0.2015
free energy = -0.753851849484E+03 energy without entropy= -0.753732117907E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 32) ---------------------------------------
POTLOK: cpu time 0.1854: real time 0.1854
SETDIJ: cpu time 0.0116: real time 0.0116
EDDAV: cpu time 117.4378: real time 117.4555
CHARGE: cpu time 0.6052: real time 0.6052
MIXING: cpu time 0.0095: real time 0.0095
--------------------------------------------
LOOP: cpu time 118.2494: real time 118.2672
eigenvalue-minimisations : 2716
total energy-change (2. order) : 0.3032865E-01 (-0.8350934E-05)
number of electron 518.9999956 magnetization
augmentation part 6.0580268 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9045
4.0072 2.4266 2.2845 2.2845 1.5254 1.5254 1.1701 1.1701 1.0767 0.9489
0.9489 0.7641 0.7641 0.7832 0.7832 0.5546 0.5546 0.6187 0.0928 0.4575
0.4575 0.4093 0.4093 0.1738 0.2385 0.2385 0.3520 0.2808 0.2808 0.2289
0.2289
free energy = -0.753821520830E+03 energy without entropy= -0.753709085867E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 33) ---------------------------------------
POTLOK: cpu time 0.0647: real time 0.0647
SETDIJ: cpu time 0.0078: real time 0.0078
EDDAV: cpu time 91.1041: real time 91.1156
CHARGE: cpu time 0.9346: real time 0.9347
MIXING: cpu time 0.0310: real time 0.0310
--------------------------------------------
LOOP: cpu time 92.1421: real time 92.1537
eigenvalue-minimisations : 2268
total energy-change (2. order) :-0.1230280E-02 (-0.8377753E-06)
number of electron 518.9999956 magnetization
augmentation part 6.0576183 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8777
4.0081 2.4260 2.2844 2.2844 1.5255 1.5255 1.1697 1.1697 1.0768 0.9490
0.9490 0.7640 0.7640 0.7831 0.7831 0.5546 0.5546 0.6187 0.0928 0.4612
0.4612 0.4091 0.4091 0.1738 0.2385 0.2385 0.3520 0.2808 0.2808 0.2159
0.2159 0.0669
free energy = -0.753822751111E+03 energy without entropy= -0.753709962131E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 34) ---------------------------------------
POTLOK: cpu time 0.1795: real time 0.1796
SETDIJ: cpu time 0.0125: real time 0.0125
EDDAV: cpu time 113.4229: real time 113.4359
CHARGE: cpu time 3.1073: real time 3.1076
MIXING: cpu time 0.0091: real time 0.0091
--------------------------------------------
LOOP: cpu time 116.7314: real time 116.7448
eigenvalue-minimisations : 2156
total energy-change (2. order) :-0.1074915E-01 (-0.1643560E-05)
number of electron 518.9999956 magnetization
augmentation part 6.0571887 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8916
4.0149 2.4233 2.2853 2.2853 1.5230 1.5230 1.1766 1.1766 1.0808 0.9481
0.9481 0.4509 0.4509 0.7622 0.7622 0.7837 0.7837 0.5546 0.5546 0.6189
0.0928 0.4836 0.4836 0.4085 0.4085 0.1738 0.2385 0.2385 0.3521 0.2808
0.2808 0.4372 0.4372
free energy = -0.753833500260E+03 energy without entropy= -0.753717782204E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 35) ---------------------------------------
POTLOK: cpu time 0.0728: real time 0.0728
SETDIJ: cpu time 0.0080: real time 0.0080
EDDAV: cpu time 122.1740: real time 122.1925
CHARGE: cpu time 0.6055: real time 0.6056
MIXING: cpu time 0.0098: real time 0.0098
--------------------------------------------
LOOP: cpu time 122.8701: real time 122.8886
eigenvalue-minimisations : 3080
total energy-change (2. order) :-0.1190763E-01 (-0.2042077E-04)
number of electron 518.9999956 magnetization
augmentation part 6.0576298 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9382
4.1650 2.2794 2.2794 2.4286 1.5565 1.5565 1.0769 1.0769 1.2007 1.2007
1.0575 0.9420 0.9420 0.4237 0.7778 0.7778 0.5546 0.5546 0.7778 0.7778
0.6702 0.6702 0.6210 0.0928 0.5296 0.5296 0.1738 0.2385 0.2385 0.4082
0.4082 0.3521 0.2808 0.2808
free energy = -0.753845407886E+03 energy without entropy= -0.753727246943E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 36) ---------------------------------------
POTLOK: cpu time 0.0628: real time 0.0628
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 126.4052: real time 126.4218
CHARGE: cpu time 0.7203: real time 0.7204
MIXING: cpu time 0.0487: real time 0.0488
--------------------------------------------
LOOP: cpu time 127.2438: real time 127.2605
eigenvalue-minimisations : 2940
total energy-change (2. order) : 0.8251148E-01 ( 0.5124140E-03)
number of electron 518.9999957 magnetization
augmentation part 6.0745467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9406
4.1075 2.2945 2.2945 2.4382 1.3973 1.3973 1.5646 1.5646 1.2019 1.2019
0.4305 1.0455 0.9411 0.9411 0.7840 0.7840 0.5546 0.5546 0.7093 0.7093
0.7826 0.7826 0.6202 0.0928 0.5414 0.5414 0.1738 0.2385 0.2385 0.4081
0.4081 0.3521 0.2808 0.2808 0.2643
free energy = -0.753762896402E+03 energy without entropy= -0.753678735148E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 37) ---------------------------------------
POTLOK: cpu time 0.1324: real time 0.1324
SETDIJ: cpu time 0.0071: real time 0.0071
EDDAV: cpu time 122.4230: real time 122.4386
CHARGE: cpu time 2.9238: real time 2.9240
MIXING: cpu time 0.0107: real time 0.0107
--------------------------------------------
LOOP: cpu time 125.4971: real time 125.5128
eigenvalue-minimisations : 2940
total energy-change (2. order) :-0.2202182E-01 ( 0.4966313E-04)
number of electron 518.9999957 magnetization
augmentation part 6.0673203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0099
4.1812 2.4431 2.4431 2.3079 2.3079 2.3986 1.5585 1.5585 1.3303 1.3303
0.4333 1.0183 0.9231 0.9231 0.8420 0.8420 0.7972 0.7972 0.5546 0.5546
0.7661 0.7661 0.6473 0.6473 0.6195 0.0928 0.5303 0.1738 0.2385 0.2385
0.4081 0.4081 0.2808 0.2808 0.3521 0.3618
free energy = -0.753784918217E+03 energy without entropy= -0.753687996197E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 38) ---------------------------------------
POTLOK: cpu time 0.0625: real time 0.0625
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 121.7270: real time 121.7418
CHARGE: cpu time 0.6971: real time 0.6972
MIXING: cpu time 0.0112: real time 0.0112
--------------------------------------------
LOOP: cpu time 122.5046: real time 122.5195
eigenvalue-minimisations : 3024
total energy-change (2. order) : 0.7081732E-01 ( 0.2407624E-03)
number of electron 518.9999957 magnetization
augmentation part 6.0863003 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0531
4.1451 3.2223 3.2223 2.3655 2.3655 2.3726 1.6431 1.6431 1.4120 1.4120
0.9314 0.9314 0.9469 0.9469 0.9885 0.7840 0.7840 0.4336 0.5546 0.5546
0.7684 0.7684 0.6122 0.6122 0.0928 0.6077 0.5346 0.5346 0.1738 0.2385
0.2385 0.4081 0.4081 0.2808 0.2808 0.3521 0.3927
free energy = -0.753714100895E+03 energy without entropy= -0.753657680575E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 39) ---------------------------------------
POTLOK: cpu time 0.0647: real time 0.0647
SETDIJ: cpu time 0.0065: real time 0.0065
EDDAV: cpu time 131.2725: real time 131.2894
CHARGE: cpu time 0.7519: real time 0.7520
MIXING: cpu time 0.0113: real time 0.0113
--------------------------------------------
LOOP: cpu time 132.1069: real time 132.1239
eigenvalue-minimisations : 3248
total energy-change (2. order) : 0.7668516E-02 (-0.4156309E-04)
number of electron 518.9999957 magnetization
augmentation part 6.0880951 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0369
4.1252 3.4337 3.4337 2.3939 2.3939 2.3908 1.5455 1.5455 1.4212 1.4212
0.4337 0.9345 0.9345 0.9526 0.9526 0.9978 0.7842 0.7842 0.5546 0.5546
0.7779 0.7779 0.0928 0.6117 0.5632 0.5632 0.1738 0.2385 0.2385 0.5373
0.2808 0.2808 0.3521 0.4081 0.4081 0.4749 0.4749 0.1594
free energy = -0.753706432379E+03 energy without entropy= -0.753652587541E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 40) ---------------------------------------
POTLOK: cpu time 0.0626: real time 0.0626
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 87.8289: real time 87.8369
CHARGE: cpu time 3.6300: real time 3.6302
MIXING: cpu time 0.0386: real time 0.0386
--------------------------------------------
LOOP: cpu time 91.5670: real time 91.5751
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.2672833E-02 (-0.1445517E-05)
number of electron 518.9999957 magnetization
augmentation part 6.0866851 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0113
4.1056 3.4459 3.4459 2.3966 2.3966 2.3814 1.5445 1.5445 1.4095 1.4095
0.4337 0.9344 0.9344 0.9536 0.9536 0.9896 0.7845 0.7845 0.5546 0.5546
0.7798 0.7798 0.6131 0.5832 0.5832 0.0928 0.5381 0.1738 0.2385 0.2385
0.2808 0.2808 0.3521 0.4081 0.4081 0.4437 0.4437 0.1230 0.1230
free energy = -0.753709105212E+03 energy without entropy= -0.753653942426E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 41) ---------------------------------------
POTLOK: cpu time 0.2064: real time 0.2066
SETDIJ: cpu time 0.0118: real time 0.0118
EDDAV: cpu time 97.4830: real time 97.4971
CHARGE: cpu time 1.9680: real time 1.9682
MIXING: cpu time 0.0372: real time 0.0373
--------------------------------------------
LOOP: cpu time 99.7064: real time 99.7209
eigenvalue-minimisations : 2548
total energy-change (2. order) :-0.4589267E-01 (-0.2768809E-04)
number of electron 518.9999957 magnetization
augmentation part 6.0702562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0541
3.6172 3.6172 3.2066 3.0414 2.4527 2.4527 1.8429 1.8429 0.9192 0.9192
1.2533 1.2533 0.4338 0.9392 0.9392 0.9483 0.9483 0.7887 0.7887 0.8515
0.8515 0.5546 0.5546 0.7289 0.7289 0.6329 0.6329 0.0928 0.6226 0.1738
0.2385 0.2385 0.5332 0.4081 0.4081 0.2808 0.2808 0.3521 0.4596 0.3331
free energy = -0.753754997880E+03 energy without entropy= -0.753673687816E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 42) ---------------------------------------
POTLOK: cpu time 0.1761: real time 0.1761
SETDIJ: cpu time 0.0152: real time 0.0152
EDDAV: cpu time 128.2960: real time 128.3117
CHARGE: cpu time 2.3113: real time 2.3116
MIXING: cpu time 0.0096: real time 0.0096
--------------------------------------------
LOOP: cpu time 130.8081: real time 130.8242
eigenvalue-minimisations : 2912
total energy-change (2. order) :-0.1181572E+00 ( 0.1979066E-02)
number of electron 518.9999957 magnetization
augmentation part 6.0484533 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0569
3.4238 3.4238 3.4129 3.0149 2.4513 2.4513 1.9397 1.9397 1.2536 1.2536
1.1802 1.1802 0.4338 0.9316 0.9316 0.9255 0.9255 0.7852 0.7852 0.5546
0.5546 0.7894 0.7894 0.8299 0.8299 0.6631 0.6631 0.6511 0.0928 0.5712
0.5657 0.1738 0.2385 0.2385 0.4081 0.4081 0.2808 0.2808 0.3521 0.4031
0.3503
free energy = -0.753873155084E+03 energy without entropy= -0.753750159969E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 43) ---------------------------------------
POTLOK: cpu time 0.0599: real time 0.0599
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 133.6413: real time 133.6575
CHARGE: cpu time 3.9296: real time 3.9299
MIXING: cpu time 0.0407: real time 0.0408
--------------------------------------------
LOOP: cpu time 137.6783: real time 137.6950
eigenvalue-minimisations : 3080
total energy-change (2. order) :-0.6616019E-01 (-0.2905554E-04)
number of electron 518.9999957 magnetization
augmentation part 6.0470045 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0747
3.9106 3.9106 3.1120 3.1120 2.4572 2.4572 1.9913 1.9913 1.2870 1.2870
0.4338 1.1702 1.1702 0.9539 0.9539 0.9788 0.7883 0.7883 0.8797 0.8797
0.7883 0.7883 0.5546 0.5546 0.7495 0.7495 0.7414 0.6445 0.6445 0.6198
0.0928 0.5388 0.1738 0.2385 0.2385 0.4081 0.4081 0.2808 0.2808 0.3521
0.4362 0.3412
free energy = -0.753939315273E+03 energy without entropy= -0.753813008329E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 44) ---------------------------------------
POTLOK: cpu time 0.1845: real time 0.1845
SETDIJ: cpu time 0.0125: real time 0.0125
EDDAV: cpu time 117.8683: real time 117.8807
CHARGE: cpu time 0.6019: real time 0.6020
MIXING: cpu time 0.0131: real time 0.0131
--------------------------------------------
LOOP: cpu time 118.6803: real time 118.6928
eigenvalue-minimisations : 2912
total energy-change (2. order) :-0.3578186E+00 (-0.1972446E-02)
number of electron 518.9999957 magnetization
augmentation part 6.0579114 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0795
4.2837 4.2837 2.7741 2.7741 2.5627 2.5627 2.1594 2.1594 1.2619 1.2619
1.1734 1.1734 0.4338 0.9803 0.9803 0.8221 0.8221 0.9324 0.7843 0.7843
0.8209 0.8209 0.5546 0.5546 0.8187 0.8187 0.6614 0.6614 0.6739 0.6739
0.0928 0.5983 0.5442 0.1738 0.2385 0.2385 0.4081 0.4081 0.2808 0.2808
0.3521 0.4288 0.3431
free energy = -0.754297133857E+03 energy without entropy= -0.754168898100E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 45) ---------------------------------------
POTLOK: cpu time 0.0744: real time 0.0744
SETDIJ: cpu time 0.0064: real time 0.0064
EDDAV: cpu time 124.9741: real time 124.9868
CHARGE: cpu time 2.3286: real time 2.3290
MIXING: cpu time 0.0404: real time 0.0404
--------------------------------------------
LOOP: cpu time 127.4239: real time 127.4371
eigenvalue-minimisations : 3136
total energy-change (2. order) :-0.2088325E+00 (-0.6647931E-03)
number of electron 518.9999957 magnetization
augmentation part 6.0621493 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0550
4.2818 4.2818 2.7755 2.7755 2.5619 2.5619 2.1592 2.1592 1.2619 1.2619
1.1735 1.1735 0.4338 0.9803 0.9803 0.8219 0.8219 0.7843 0.7843 0.9325
0.8212 0.8212 0.5546 0.5546 0.8188 0.8188 0.6615 0.6615 0.6738 0.6738
0.5983 0.5442 0.0928 0.0037 0.1738 0.2385 0.2385 0.4081 0.4081 0.2808
0.2808 0.3521 0.4288 0.3431
free energy = -0.754505966392E+03 energy without entropy= -0.754377239362E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 46) ---------------------------------------
POTLOK: cpu time 0.1762: real time 0.1762
SETDIJ: cpu time 0.0134: real time 0.0134
EDDAV: cpu time 131.1818: real time 131.1970
CHARGE: cpu time 0.7317: real time 0.7317
MIXING: cpu time 0.0182: real time 0.0182
--------------------------------------------
LOOP: cpu time 132.1214: real time 132.1366
eigenvalue-minimisations : 3108
total energy-change (2. order) :-0.9660830E-02 (-0.2605356E-04)
number of electron 518.9999957 magnetization
augmentation part 6.0619137 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
6.3301 6.3301 2.6458 2.6458 2.5672 2.5672 1.8868 1.8868 1.4953 1.4953
0.5515 0.5515 1.0718 1.0718 0.9606 0.9606 0.7254 0.7254 0.8838 0.8838
0.7384 0.7384 0.0214 0.0214 0.7808 0.7808 0.0835 0.6552 0.6552 0.1929
0.6437 0.5557 0.5557 0.2790 0.3778 0.3778 0.3442 0.5377 0.5377 0.5125
free energy = -0.754515627222E+03 energy without entropy= -0.754386874074E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 47) ---------------------------------------
POTLOK: cpu time 0.0636: real time 0.0636
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 118.5776: real time 118.5933
CHARGE: cpu time 1.3115: real time 1.3118
MIXING: cpu time 0.0123: real time 0.0123
--------------------------------------------
LOOP: cpu time 119.9716: real time 119.9877
eigenvalue-minimisations : 2772
total energy-change (2. order) :-0.4278216E-01 (-0.4873101E-04)
number of electron 518.9999957 magnetization
augmentation part 6.0605332 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1960
6.7647 6.7647 2.3113 2.3113 2.6098 2.6098 1.8897 1.8897 1.6595 1.6595
0.7417 0.7417 1.0659 1.0659 0.9374 0.9374 0.7383 0.7383 0.8847 0.8847
0.7351 0.7351 0.0080 0.1395 0.1395 0.1053 0.7795 0.7795 0.6499 0.6499
0.2868 0.2868 0.6580 0.5583 0.5583 0.3452 0.3664 0.5499 0.5499 0.5142
0.4342
free energy = -0.754558409382E+03 energy without entropy= -0.754430004427E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 48) ---------------------------------------
POTLOK: cpu time 0.0617: real time 0.0617
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 98.3037: real time 98.3160
CHARGE: cpu time 0.6574: real time 0.6574
MIXING: cpu time 0.0157: real time 0.0157
--------------------------------------------
LOOP: cpu time 99.0453: real time 99.0576
eigenvalue-minimisations : 2380
total energy-change (2. order) : 0.1195785E-02 (-0.1669786E-05)
number of electron 518.9999957 magnetization
augmentation part 6.0603923 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1637
6.6991 6.6991 2.2886 2.2886 2.5897 2.5897 1.8859 1.8859 1.6698 1.6698
0.7128 0.7128 1.0704 1.0704 0.9138 0.9138 0.7138 0.7138 0.9016 0.9016
0.7537 0.7537 0.0404 0.0076 0.1596 0.1596 0.0802 0.7777 0.7777 0.6693
0.6693 0.2880 0.2880 0.6619 0.5513 0.5513 0.3392 0.5558 0.5558 0.4996
0.4231 0.4231
free energy = -0.754557213598E+03 energy without entropy= -0.754428821846E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 49) ---------------------------------------
POTLOK: cpu time 0.0764: real time 0.0764
SETDIJ: cpu time 0.0100: real time 0.0100
EDDAV: cpu time 108.0910: real time 108.1047
CHARGE: cpu time 0.6344: real time 0.6345
MIXING: cpu time 0.0137: real time 0.0137
--------------------------------------------
LOOP: cpu time 108.8255: real time 108.8393
eigenvalue-minimisations : 2492
total energy-change (2. order) : 0.2636400E-01 (-0.1887978E-04)
number of electron 518.9999957 magnetization
augmentation part 6.0622107 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1678
6.8720 6.8720 2.5807 2.5807 1.4543 2.0490 2.0490 1.9661 1.9661 1.6619
1.6619 0.4715 1.1056 1.1056 0.2390 0.2390 0.7156 0.7156 0.9216 0.9216
0.9057 0.9057 0.7512 0.7512 0.0111 0.0998 0.0998 0.7761 0.7761 0.6795
0.6795 0.6643 0.5346 0.5346 0.3109 0.3109 0.3319 0.4426 0.4426 0.5477
0.5477 0.4377 0.5264
free energy = -0.754530849595E+03 energy without entropy= -0.754402403455E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 50) ---------------------------------------
POTLOK: cpu time 0.0630: real time 0.0630
SETDIJ: cpu time 0.0071: real time 0.0071
EDDAV: cpu time 105.7158: real time 105.7289
CHARGE: cpu time 0.6672: real time 0.6674
MIXING: cpu time 0.0297: real time 0.0298
--------------------------------------------
LOOP: cpu time 106.4829: real time 106.4962
eigenvalue-minimisations : 2520
total energy-change (2. order) : 0.1234372E-01 (-0.3775203E-05)
number of electron 518.9999957 magnetization
augmentation part 6.0621459 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1381
6.7875 6.7875 2.5688 2.5688 2.0790 2.0790 1.4016 1.9786 1.9786 1.6418
1.6418 0.4888 1.1047 1.1047 0.7163 0.7163 0.9208 0.9208 0.2195 0.2195
0.0703 0.9009 0.9009 0.0079 0.7512 0.7512 0.1126 0.1126 0.7754 0.7754
0.6800 0.6800 0.3050 0.3050 0.5293 0.5293 0.6610 0.3375 0.4458 0.4458
0.5554 0.5554 0.4377 0.5264
free energy = -0.754518505879E+03 energy without entropy= -0.754390057205E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 51) ---------------------------------------
POTLOK: cpu time 0.1762: real time 0.1762
SETDIJ: cpu time 0.0109: real time 0.0109
EDDAV: cpu time 113.0380: real time 113.0521
CHARGE: cpu time 0.6617: real time 0.6619
MIXING: cpu time 0.0146: real time 0.0146
--------------------------------------------
LOOP: cpu time 113.9014: real time 113.9157
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.1191486E-01 (-0.1993076E-05)
number of electron 518.9999957 magnetization
augmentation part 6.0623131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1636
6.5149 6.5149 2.3865 2.3865 1.8253 1.8253 1.9133 1.9133 0.9749 0.9749
1.5306 1.2627 1.2627 1.0481 1.0481 0.1021 0.1021 0.4004 0.4004 1.0223
1.0223 0.0022 0.8063 0.8063 0.1006 0.9045 0.7463 0.7463 0.7736 0.6709
0.6709 0.2390 0.2390 0.5907 0.5907 0.5509 0.4221 0.4221 0.3858 0.4450
free energy = -0.754530420742E+03 energy without entropy= -0.754401946607E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 52) ---------------------------------------
POTLOK: cpu time 0.0619: real time 0.0619
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 118.0558: real time 118.0788
CHARGE: cpu time 0.5667: real time 0.5667
MIXING: cpu time 0.0134: real time 0.0134
--------------------------------------------
LOOP: cpu time 118.7047: real time 118.7277
eigenvalue-minimisations : 2912
total energy-change (2. order) : 0.1090353E+00 (-0.1707990E-03)
number of electron 518.9999957 magnetization
augmentation part 6.0577199 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1862
5.8396 5.8396 3.5319 2.4869 2.4869 1.7350 1.7350 1.9238 1.9238 1.8489
0.6405 0.6405 1.1160 1.1160 1.0696 1.0696 0.9972 0.9972 0.8357 0.8357
0.1501 0.1501 0.0154 0.0416 0.9140 0.7656 0.7656 0.2355 0.2355 0.4823
0.4823 0.6653 0.6653 0.7563 0.4092 0.4092 0.4097 0.6489 0.6489 0.5827
0.5298
free energy = -0.754421385471E+03 energy without entropy= -0.754293481764E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 53) ---------------------------------------
POTLOK: cpu time 0.0656: real time 0.0656
SETDIJ: cpu time 0.0091: real time 0.0091
EDDAV: cpu time 114.2812: real time 114.2954
CHARGE: cpu time 3.0741: real time 3.0749
MIXING: cpu time 0.0129: real time 0.0129
--------------------------------------------
LOOP: cpu time 117.4430: real time 117.4579
eigenvalue-minimisations : 2940
total energy-change (2. order) : 0.2210416E+00 (-0.6324778E-03)
number of electron 518.9999957 magnetization
augmentation part 6.0536556 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1781
6.5512 6.5512 2.5610 2.5610 1.2333 1.2333 2.0585 2.0585 1.8512 1.4526
1.4526 1.3792 1.3792 1.1198 1.1198 0.7880 0.7880 0.9678 0.9678 0.9137
0.9137 0.1908 0.1908 0.9371 0.0132 0.3481 0.3481 0.0879 0.2104 0.2104
0.5874 0.5874 0.7200 0.7200 0.7517 0.4978 0.4978 0.6481 0.6481 0.4084
0.4489 0.5277
free energy = -0.754200343828E+03 energy without entropy= -0.754072615914E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 54) ---------------------------------------
POTLOK: cpu time 0.0638: real time 0.0638
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 122.2643: real time 122.2774
CHARGE: cpu time 0.5930: real time 0.5930
MIXING: cpu time 0.0132: real time 0.0132
--------------------------------------------
LOOP: cpu time 122.9412: real time 122.9543
eigenvalue-minimisations : 2996
total energy-change (2. order) : 0.2800243E+00 (-0.1097379E-02)
number of electron 518.9999957 magnetization
augmentation part 6.0496709 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1750
6.4875 6.4875 2.5879 2.5879 1.3638 1.3638 2.0774 2.0774 1.4139 1.4139
1.8558 1.5130 1.5130 1.1307 1.1307 0.2482 0.2482 0.9119 0.9119 1.0003
1.0003 0.0480 0.0480 0.0228 0.8814 0.8814 0.9436 0.1904 0.3945 0.3945
0.5721 0.5721 0.7073 0.7073 0.7666 0.6395 0.6395 0.5299 0.5299 0.3698
0.4014 0.4336 0.5268
free energy = -0.753920319572E+03 energy without entropy= -0.753793742676E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 55) ---------------------------------------
POTLOK: cpu time 0.0621: real time 0.0621
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 116.6429: real time 116.6541
CHARGE: cpu time 0.9040: real time 0.9043
MIXING: cpu time 0.0138: real time 0.0138
--------------------------------------------
LOOP: cpu time 117.6296: real time 117.6411
eigenvalue-minimisations : 3108
total energy-change (2. order) : 0.6504485E-02 (-0.6840947E-04)
number of electron 518.9999957 magnetization
augmentation part 6.0499447 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1485
6.4845 6.4845 2.5181 2.5181 1.3760 1.3760 2.0736 2.0736 1.8982 1.3964
1.3964 1.5316 1.5316 1.1393 1.1393 0.8798 0.8798 1.0012 1.0012 0.2416
0.2416 0.0960 0.0960 0.0170 0.0170 0.8914 0.8914 0.9616 0.1920 0.3908
0.3908 0.7642 0.7047 0.7047 0.5918 0.5918 0.6331 0.6331 0.5279 0.5279
0.3624 0.4023 0.5258 0.4397
free energy = -0.753913815087E+03 energy without entropy= -0.753787425915E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 56) ---------------------------------------
POTLOK: cpu time 0.0630: real time 0.0630
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 114.9997: real time 115.0125
CHARGE: cpu time 0.8723: real time 0.8723
MIXING: cpu time 0.0168: real time 0.0168
--------------------------------------------
LOOP: cpu time 115.9585: real time 115.9714
eigenvalue-minimisations : 2576
total energy-change (2. order) : 0.6769576E-02 (-0.5402163E-05)
number of electron 518.9999957 magnetization
augmentation part 6.0497738 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0870
4.5462 3.7908 3.7908 2.5018 2.5018 1.7924 1.7924 0.7938 0.7938 1.8529
1.6835 1.6835 1.1074 1.1074 0.1630 0.1630 1.0324 1.0324 0.9695 0.0015
0.0434 0.7624 0.7624 0.7993 0.7993 0.5276 0.5276 0.3594 0.3594 0.2078
0.7760 0.2642 0.6550 0.6550 0.4159 0.4159 0.5774 0.5774 0.4072 0.4861
free energy = -0.753907045511E+03 energy without entropy= -0.753780880543E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 57) ---------------------------------------
POTLOK: cpu time 0.0638: real time 0.0638
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 123.3183: real time 123.3350
CHARGE: cpu time 0.7333: real time 0.7333
MIXING: cpu time 0.0127: real time 0.0127
--------------------------------------------
LOOP: cpu time 124.1347: real time 124.1515
eigenvalue-minimisations : 2912
total energy-change (2. order) : 0.1344930E+00 ( 0.7460380E-04)
number of electron 518.9999957 magnetization
augmentation part 6.0634136 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0611
3.7300 3.7300 2.8869 2.4256 2.4256 1.9177 1.9177 1.0240 1.0240 1.8551
1.8551 1.7499 1.2092 1.2092 1.2340 1.2340 0.3723 0.3723 0.0874 0.0874
1.0177 0.0058 0.0403 0.6942 0.6942 0.8011 0.8011 0.7742 0.7742 0.7736
0.1745 0.6470 0.6470 0.2714 0.3601 0.3601 0.5004 0.5004 0.4174 0.4174
0.4871
free energy = -0.753772552485E+03 energy without entropy= -0.753681132993E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 58) ---------------------------------------
POTLOK: cpu time 0.0638: real time 0.0639
SETDIJ: cpu time 0.0086: real time 0.0086
EDDAV: cpu time 117.4741: real time 117.4895
CHARGE: cpu time 0.6783: real time 0.6783
MIXING: cpu time 0.0132: real time 0.0132
--------------------------------------------
LOOP: cpu time 118.2381: real time 118.2535
eigenvalue-minimisations : 2884
total energy-change (2. order) :-0.2789123E-01 ( 0.7171069E-04)
number of electron 518.9999957 magnetization
augmentation part 6.0555919 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1106
4.4765 4.4765 2.5888 2.1553 2.1553 2.4208 2.4208 1.9518 1.9518 1.5333
1.5333 1.7143 0.8224 0.8224 1.1634 1.1634 0.6814 0.6814 1.0489 0.8326
0.8326 0.1412 0.1412 0.0054 0.0204 0.0795 0.7816 0.7816 0.7884 0.7884
0.7785 0.6726 0.6726 0.1788 0.2600 0.3929 0.3929 0.4975 0.4975 0.4355
0.4355 0.4776
free energy = -0.753800443712E+03 energy without entropy= -0.753693953855E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 59) ---------------------------------------
POTLOK: cpu time 0.0646: real time 0.0646
SETDIJ: cpu time 0.0072: real time 0.0072
EDDAV: cpu time 115.0850: real time 115.0995
CHARGE: cpu time 3.8135: real time 3.8136
MIXING: cpu time 0.0418: real time 0.0418
--------------------------------------------
LOOP: cpu time 119.0121: real time 119.0268
eigenvalue-minimisations : 2828
total energy-change (2. order) :-0.2148520E+00 ( 0.1909073E-02)
number of electron 518.9999957 magnetization
augmentation part 6.0503742 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1676
5.1315 4.5411 4.5411 2.6450 2.6450 1.9071 1.9071 1.9501 1.9501 1.7569
1.4546 1.4546 0.8098 0.8098 1.3060 1.3060 0.1518 1.0555 0.9062 0.9062
0.6587 0.6587 0.8739 0.8739 0.0452 0.0452 0.0071 0.8283 0.7448 0.7448
0.1418 0.1418 0.6256 0.6256 0.6149 0.6149 0.2449 0.4359 0.4359 0.4811
0.4022 0.4022 0.4253
free energy = -0.754015295692E+03 energy without entropy= -0.753887892005E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 60) ---------------------------------------
POTLOK: cpu time 0.1869: real time 0.1869
SETDIJ: cpu time 0.0129: real time 0.0129
EDDAV: cpu time 121.6918: real time 121.7072
--------------------------------------------
LOOP: cpu time 121.8927: real time 121.9081
eigenvalue-minimisations : 2940
total energy-change (2. order) :-0.4340592E+00 (-0.2707281E-02)
number of electron 518.9999957 magnetization
augmentation part 6.0503742 magnetization
free energy = -0.754449354909E+03 energy without entropy= -0.754320996730E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
1 -65.8847 2 -65.8853 3 -65.8865 4 -67.0314 5 -67.0307
6 -67.0313 7 -66.6916 8 -66.6916 9 -66.6922 10 -66.7802
11 -66.7797 12 -66.7796 13 -67.3656 14 -67.3665 15 -67.3658
16 -66.7457 17 -66.7453 18 -66.7451 19 -66.8226 20 -66.8227
21 -66.8229 22 -66.4461 23 -66.4457 24 -66.4454 25 -65.8785
26 -67.7645 27 -68.8502 28 -65.7570 29 -74.2824 30 -66.7531
31 -68.9692 32 -67.6800 33 -67.1927 34 -67.1928 35 -67.1862
36 -66.7309 37 -66.7307 38 -66.7309 39 -66.2907 40 -66.2904
41 -66.2907 42 -66.8517 43 -66.8516 44 -66.8521 45 -67.2272
46 -67.2269 47 -67.2274 48 -66.2548 49 -66.2548 50 -66.2549
51 -66.5453 52 -66.5465 53 -66.5449 54 -66.2642 55 -66.2640
56 -66.2640 57 -68.0853 58 -68.1903 59 -68.8730 60 -65.4660
61 -75.1078 62 -68.0089 63 -69.2512 64 -66.7498 65 -87.1242
66 -87.1213 67 -87.1161 68 -88.1368 69 -88.1368 70 -88.1368
71 -87.6534 72 -87.6535 73 -87.6536 74 -87.7710 75 -87.7711
76 -87.7720 77 -88.4458 78 -88.4430 79 -88.4463 80 -87.7104
81 -87.7108 82 -87.7105 83 -87.7658 84 -87.7663 85 -87.7658
86 -87.8828 87 -87.8834 88 -87.8831 89 -88.4589 90 -88.4573
91 -88.4587 92 -88.7268 93 -88.7267 94 -88.7270 95 -88.4079
96 -88.4081 97 -88.4079 98 -88.5214 99 -88.5212 100 -88.5213
101 -89.0055 102 -89.0058 103 -89.0058 104 -88.4009 105 -88.4006
106 -88.4008 107 -88.5440 108 -88.5444 109 -88.5444 110 -87.8086
111 -87.8084 112 -87.8088 113 -74.1848
E-fermi : 3.2543 XC(G=0): -7.5397 alpha+bet : -9.1424
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3757 2.00000
2 -23.8259 2.00000
3 -23.2937 2.00000
4 -21.5179 2.00000
5 -19.5347 2.00000
6 -18.4086 2.00000
7 -17.6972 2.00000
8 -16.7229 2.00000
9 -16.3821 2.00000
10 -16.1454 2.00000
11 -16.0249 2.00000
12 -15.9693 2.00000
13 -15.9285 2.00000
14 -15.9283 2.00000
15 -15.8187 2.00000
16 -15.8140 2.00000
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19 -15.6761 2.00000
20 -15.6195 2.00000
21 -15.4673 2.00000
22 -15.4672 2.00000
23 -15.2958 2.00000
24 -15.2957 2.00000
25 -15.1306 2.00000
26 -15.1305 2.00000
27 -14.8790 2.00000
28 -14.6291 2.00000
29 -14.6287 2.00000
30 -14.3118 2.00000
31 -14.2102 2.00000
32 -14.1336 2.00000
33 -14.1305 2.00000
34 -14.0067 2.00000
35 -13.8741 2.00000
36 -13.8735 2.00000
37 -13.7153 2.00000
38 -13.7152 2.00000
39 -13.6559 2.00000
40 -13.6554 2.00000
41 -13.5980 2.00000
42 -13.5950 2.00000
43 -13.5724 2.00000
44 -13.5721 2.00000
45 -13.5614 2.00000
46 -13.4945 2.00000
47 -13.4942 2.00000
48 -13.2776 2.00000
49 -13.2613 2.00000
50 -13.2612 2.00000
51 -13.0005 2.00000
52 -12.9743 2.00000
53 -12.9739 2.00000
54 -12.9248 2.00000
55 -12.8767 2.00000
56 -12.8369 2.00000
57 -12.6003 2.00000
58 -12.4929 2.00000
59 -12.3484 2.00000
60 -11.9033 2.00000
61 -11.8997 2.00000
62 -11.8173 2.00000
63 -10.9868 2.00000
64 -10.5699 2.00000
65 -9.3068 2.00000
66 -8.8025 2.00000
67 -8.8021 2.00000
68 -8.3658 2.00000
69 -8.3509 2.00000
70 -8.3509 2.00000
71 -8.3215 2.00000
72 -8.3074 2.00000
73 -8.3071 2.00000
74 -7.8639 2.00000
75 -7.8636 2.00000
76 -7.7303 2.00000
77 -7.6973 2.00000
78 -7.6963 2.00000
79 -7.5113 2.00000
80 -7.5111 2.00000
81 -7.4171 2.00000
82 -7.3583 2.00000
83 -7.2586 2.00000
84 -7.1973 2.00000
85 -7.1972 2.00000
86 -7.1173 2.00000
87 -7.1171 2.00000
88 -7.1019 2.00000
89 -6.9938 2.00000
90 -6.9932 2.00000
91 -6.9758 2.00000
92 -6.7759 2.00000
93 -6.7756 2.00000
94 -6.7687 2.00000
95 -6.7289 2.00000
96 -6.6332 2.00000
97 -6.6329 2.00000
98 -6.4644 2.00000
99 -6.3705 2.00000
100 -6.3702 2.00000
101 -6.2398 2.00000
102 -6.1488 2.00000
103 -6.0391 2.00000
104 -5.9979 2.00000
105 -5.9978 2.00000
106 -5.7177 2.00000
107 -5.6687 2.00000
108 -5.6682 2.00000
109 -5.5792 2.00000
110 -5.3432 2.00000
111 -5.3426 2.00000
112 -5.3377 2.00000
113 -5.2851 2.00000
114 -5.2708 2.00000
115 -5.2699 2.00000
116 -5.1143 2.00000
117 -5.1137 2.00000
118 -5.0689 2.00000
119 -4.9720 2.00000
120 -4.8672 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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15.574 18.681 0.002 0.007 -0.000 0.006 0.020 -0.003
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total augmentation occupancy for first ion, spin component: 1
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-0.083 0.062 0.034 -0.064 -0.368 -0.011 0.017 0.072
------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
CHARGE: cpu time 0.7530: real time 0.7530
FORLOC: cpu time 0.0351: real time 0.0351
FORNL : cpu time 16.2615: real time 16.2625
STRESS: cpu time 138.9140: real time 138.9306
FORCOR: cpu time 0.1890: real time 0.1890
FORHAR: cpu time 0.0850: real time 0.0850
MIXING: cpu time 0.0378: real time 0.0378
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.63181 500.63181 500.63181
Ewald 188102.47800188110.16189************ 0.98845 3.71545 3.43552
Hartree193960.27911193967.97201************ 0.81461 3.63409 2.76342
E(xc) -2078.07310 -2078.06999 -2070.94360 0.00248 0.00052 0.00236
Local ************************377710.19235 -1.79958 -7.33860 -6.08629
n-local 808.55629 808.54681 906.90256 0.03800 0.00047 0.01653
augment -164.60164 -164.61042 -187.73905 -0.01163 -0.00368 -0.00570
Kinetic 8235.01981 8234.68777 7671.41217 -0.34542 0.00807 -0.10819
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 76.1978350 75.6716689 106.8937463 -0.3130954 0.0163208 0.0176499
in kB 65.1266464 64.6769298 91.3625856 -0.2676041 0.0139494 0.0150855
external PRESSURE = 73.7220540 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1874.54
direct lattice vectors reciprocal lattice vectors
7.383290000 0.000000000 0.000000000 0.135440976 0.078196884 0.000000000
-3.691645000 6.394116700 0.000000000 0.000000000 0.156393767 0.000000000
0.000000000 0.000000000 39.706720000 0.000000000 0.000000000 0.025184654
length of vectors
7.383290000 7.383289997 39.706720000 0.156393767 0.156393767 0.025184654
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.296E+02 -.580E+02 -.153E+04 -.335E+02 0.637E+02 0.156E+04 0.647E+01 -.559E+01 -.202E+02 -.467E+00 -.536E-01 -.497E+01
0.351E+02 0.527E+02 -.153E+04 -.381E+02 -.590E+02 0.156E+04 0.162E+01 0.840E+01 -.203E+02 0.310E+00 -.213E+00 -.488E+01
-.646E+02 0.443E+01 -.154E+04 0.715E+02 -.378E+01 0.156E+04 -.808E+01 -.281E+01 -.203E+02 0.152E+00 0.335E+00 -.486E+01
0.816E+02 -.120E+03 -.757E+03 -.884E+02 0.128E+03 0.761E+03 0.137E+01 -.538E+01 -.218E+01 0.270E-01 -.348E-01 -.185E+01
0.629E+02 0.131E+03 -.757E+03 -.665E+02 -.140E+03 0.761E+03 0.398E+01 0.388E+01 -.217E+01 0.172E-01 0.417E-01 -.185E+01
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0.772E+02 0.154E+03 0.107E+03 -.806E+02 -.163E+03 -.105E+03 0.416E+01 0.303E+01 -.236E+01 0.324E-02 0.154E-01 -.174E+01
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0.957E+02 -.120E+03 0.953E+03 -.104E+03 0.126E+03 -.949E+03 0.382E+01 -.384E+01 -.374E+01 -.249E-01 -.761E-01 -.156E+01
0.558E+02 0.143E+03 0.953E+03 -.569E+02 -.153E+03 -.949E+03 0.142E+01 0.522E+01 -.374E+01 0.785E-01 0.159E-01 -.156E+01
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0.362E+02 -.995E+02 -.115E+04 -.401E+02 0.110E+03 0.115E+04 0.482E+01 -.597E+01 -.371E+01 -.272E+00 -.521E-01 -.230E+01
0.681E+02 0.810E+02 -.115E+04 -.750E+02 -.895E+02 0.115E+04 0.277E+01 0.716E+01 -.372E+01 0.181E+00 -.205E+00 -.229E+01
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0.738E+02 -.148E+03 -.327E+03 -.772E+02 0.158E+03 0.329E+03 0.386E+01 -.324E+01 -.113E+01 0.135E-01 -.176E-01 -.180E+01
0.915E+02 0.138E+03 -.327E+03 -.983E+02 -.146E+03 0.329E+03 0.875E+00 0.497E+01 -.113E+01 0.937E-02 0.199E-01 -.180E+01
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-----------------------------------------------------------------------------------------------
-.119E-01 0.167E+00 0.139E+03 -.297E-12 -.456E-12 -.114E-12 0.651E-01 -.855E-01 0.384E+02 -.578E-01 -.827E-01 -.178E+03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.14595 2.55351 32.49892 2.073094 0.057472 0.612196
2.05312 4.12378 32.49903 -1.088928 1.800102 0.610796
-0.90737 6.11035 32.49883 -0.993846 -1.834270 0.611055
-0.95617 2.32128 26.01479 -5.339298 2.609284 0.063018
2.15933 4.40537 26.01470 0.409754 -5.929105 0.059945
-1.20327 6.06154 26.01477 4.934160 3.320291 0.061789
-0.93334 2.28716 19.83761 -5.608672 2.353275 -1.843878
2.17760 4.44224 19.83770 0.767644 -6.038278 -1.845005
-1.24430 6.05887 19.83770 4.846040 3.685812 -1.845106
-0.96275 2.30844 13.55182 -4.807983 2.301167 -1.054448
2.17367 4.40615 13.55187 0.412791 -5.323330 -1.055809
-1.21114 6.07369 13.55179 4.400412 3.015922 -1.054614
2.59643 0.35688 29.23367 3.287726 -2.649472 -0.017815
5.77591 2.07008 29.23368 0.650264 4.172505 -0.015810
2.70262 3.96713 29.23364 -3.943153 -1.524464 -0.018060
2.45385 0.33713 22.91530 5.441780 -3.694146 -0.825081
5.86447 1.95652 22.91528 0.478792 6.562890 -0.824953
2.75668 4.10042 22.91524 -5.922816 -2.867464 -0.825188
2.47148 0.33729 16.74300 4.140030 -3.372990 -2.004513
5.85543 1.97176 16.74297 0.852462 5.278903 -2.004092
2.74803 4.08503 16.74303 -4.999717 -1.902144 -2.004356
2.56635 0.30829 10.18752 2.439185 -1.550406 0.463424
-1.55016 2.06838 10.18752 0.121770 2.886792 0.462856
2.67550 4.01748 10.18757 -2.565667 -1.339984 0.463331
7.38301 -0.00039 27.31864 0.003416 0.003706 0.260035
7.38312 0.00007 20.61649 0.002205 -0.000309 -19.267174
0.00007 -0.00000 14.07844 -0.002051 0.007250 -39.791492
0.00027 0.00013 6.45413 0.000253 0.000288 2.472668
-0.00034 -0.00026 31.31006 -0.088603 -0.088559 -182.198739
7.38311 -0.00013 23.89725 0.002160 0.002009 -6.981639
0.00003 0.00005 17.42167 -0.003674 0.004384 -47.491647
-0.00004 -0.00009 10.51061 0.002347 0.001994 4.868729
4.90172 0.31285 30.80414 -0.738662 0.483275 0.025508
-2.72196 4.08838 30.80419 -0.048618 -0.881147 0.022975
1.51187 1.99289 30.80341 0.793063 0.397736 0.029489
4.94971 0.24872 24.38689 -1.947597 0.325992 1.477483
-2.69029 4.16225 24.38686 0.691301 -1.850202 1.477094
1.43226 1.98332 24.38687 1.256491 1.521499 1.478563
4.96574 0.26509 18.20218 -1.633465 0.342205 0.679297
-2.71246 4.16772 18.20215 0.521251 -1.586148 0.680182
1.43851 1.96122 18.20214 1.113431 1.243118 0.678800
4.88796 0.28513 11.87405 -1.781030 0.521089 -1.023443
-2.69101 4.09060 11.87403 0.440499 -1.805676 -1.024520
1.49461 2.01842 11.87404 1.345837 1.286275 -1.023594
-2.24001 4.40261 27.53646 0.974375 -1.683542 1.676132
0.99895 2.25311 27.53630 0.969649 1.682730 1.678391
4.93278 -0.26147 27.53647 -1.946451 -0.001363 1.676783
-2.26249 4.43894 21.30055 1.187530 -1.424616 1.149361
0.97856 2.21535 21.30059 0.640950 1.741220 1.146767
4.97544 -0.26022 21.30060 -1.827213 -0.315321 1.150082
-2.23107 4.40910 15.05601 1.031811 -1.190737 0.233846
0.98881 2.25762 15.05609 0.513252 1.490409 0.233611
4.93404 -0.27245 15.05605 -1.547656 -0.299037 0.234372
-2.09882 4.38243 8.46584 0.577843 -0.311374 1.729008
0.94565 2.38511 8.46572 -0.018456 0.659424 1.727471
1.15313 6.02046 8.46585 -0.559677 -0.343814 1.728034
0.00013 0.00022 28.75903 -0.002966 -0.005602 0.247849
-0.00000 0.00001 21.76839 0.002061 -0.000007 15.042709
-3.69152 6.39389 15.10963 0.002950 -0.004070 42.503238
7.38318 0.00003 8.78116 -0.001605 -0.001529 -6.049690
0.00007 0.00015 32.09103 0.092043 0.093774 179.469543
0.00003 0.00000 25.19482 0.000478 0.000862 1.925730
-3.69153 6.39402 18.44259 0.002134 -0.001293 43.212767
-0.00008 -0.00010 11.85369 -0.003210 -0.002832 5.279957
1.71174 5.83640 32.59451 -3.091145 -0.810833 2.339464
-2.21812 4.95852 32.59438 2.228878 -2.282895 2.344065
0.50657 1.99459 32.59671 0.866333 3.061171 2.349114
2.04986 5.98110 25.86543 0.452795 5.105724 1.618192
-2.51299 5.17876 25.86539 -4.649825 -2.162494 1.617034
0.46336 1.62851 25.86537 4.192241 -2.945062 1.615088
2.22262 6.01515 19.52234 -1.592288 3.784919 1.799580
-2.62888 5.31139 19.52215 -2.485212 -3.273937 1.801617
0.40639 1.46169 19.52224 4.070818 -0.512570 1.802609
2.08908 5.95361 13.14539 1.482942 4.192747 -0.316821
-2.50891 5.22636 13.14539 -4.367011 -0.808326 -0.314561
0.42003 1.60826 13.14542 2.879841 -3.378818 -0.311927
4.17295 4.58232 29.18222 4.090862 2.798629 -1.703843
1.32843 1.32286 29.18229 -4.457863 2.141345 -1.708660
5.57358 0.48901 29.18223 0.378122 -4.938068 -1.703241
4.12131 4.88431 22.70619 4.477587 2.202788 1.652317
1.09269 1.12703 22.70617 -4.146110 2.776596 1.652877
5.86097 0.38278 22.70627 -0.331879 -4.980155 1.652788
4.09432 4.88197 16.34413 3.265987 1.441422 0.797382
1.10812 1.10503 16.34405 -2.873117 2.098471 0.801904
5.87220 0.40728 16.34432 -0.383840 -3.547176 0.798894
4.18727 4.65675 9.94342 1.576170 3.072158 -2.302882
1.25685 1.29792 9.94345 -3.448371 -0.172801 -2.302342
5.63086 0.43948 9.94341 1.873443 -2.899828 -2.302550
5.54189 2.37897 31.07479 -3.306100 0.776998 -3.225529
2.55238 3.60958 31.07460 0.975755 -3.251393 -3.226142
2.98087 0.40568 31.07470 2.324633 2.479882 -3.231991
5.35461 2.13772 24.61027 -3.120164 1.793305 -0.635030
2.85465 3.56837 24.61018 0.006158 -3.598204 -0.633892
2.86570 0.68805 24.61024 3.114137 1.804728 -0.633996
5.33558 2.10143 18.39408 -3.154301 1.970019 0.753891
2.89560 3.57010 18.39406 -0.128362 -3.715523 0.755440
2.84366 0.72269 18.39408 3.284717 1.745559 0.753497
5.40531 2.18405 11.98767 -2.954176 1.393494 -0.098921
2.78914 3.58909 11.98765 0.270923 -3.253206 -0.098645
2.88044 0.62096 11.98764 2.685204 1.859858 -0.097853
-0.80889 5.80565 27.80827 2.705530 -2.926746 -1.739127
-0.93167 2.79075 27.80825 1.179597 3.806586 -1.739141
1.74067 4.19183 27.80816 -3.884326 -0.879661 -1.738522
-0.84544 5.67581 21.48586 3.205075 -1.710978 0.474088
-0.80101 2.82406 21.48590 -0.122590 3.631323 0.471703
1.64649 4.28837 21.48589 -3.083723 -1.920827 0.472694
-0.86355 5.69259 15.26911 3.276977 -1.771022 -0.036444
-0.80655 2.80006 15.26906 -0.107336 3.724555 -0.035648
1.67008 4.29554 15.26912 -3.172831 -1.950643 -0.036244
-0.61190 5.62142 8.70754 -0.344320 -0.911559 1.505880
-0.87063 3.05352 8.70755 0.960111 0.157965 1.507848
1.48258 4.11336 8.70754 -0.617419 0.753174 1.508795
0.53002 1.78354 38.03965 -0.004745 -0.001110 -0.187028
-----------------------------------------------------------------------------------
total drift: -0.004613 -0.000921 -0.167450
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -754.4493549093 eV
energy without entropy= -754.3209967299 energy(sigma->0) = -754.40656885
d Force =-0.4100314E+02[-0.169E+03, 0.872E+02] d Energy =-0.2074194E+02-0.203E+02
d Force =-0.1889906E+04[-0.251E+04,-0.127E+04] d Ewald =-0.1919222E+04 0.293E+02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.3406: real time 0.3406
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: 20.741937 1 .order 41.003135 -87.229059 169.235330
(g-gl).g = 0.831E+02 g.g = 0.912E+02 gl.gl = 0.132E+03
g(Force) = 0.912E+02 g(Stress)= 0.000E+00 ortho = 0.808E+01
gamma = 0.63158
trial = 0.90549
opt step = 0.41452 (harmonic = 0.30798) maximal distance =0.25203518
next E = -797.100855 (d E = -21.90956)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0649: real time 0.0649
FEWALD: cpu time 0.0038: real time 0.0038
ORTHCH: cpu time 29.8380: real time 29.8412
LOOP+: cpu time 7908.0184: real time 7909.0205
--------------------------------------- Iteration 6( 1) ---------------------------------------
POTLOK: cpu time 0.0762: real time 0.0762
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 112.5573: real time 112.5721
CHARGE: cpu time 3.2011: real time 3.2017
MIXING: cpu time 0.0022: real time 0.0022
--------------------------------------------
LOOP: cpu time 115.8435: real time 115.8589
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.2265377E+02 (-0.4818039E+03)
number of electron 518.9999963 magnetization
augmentation part 5.2643486 magnetization
free energy = -0.776669068886E+03 energy without entropy= -0.776682520559E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 2) ---------------------------------------
POTLOK: cpu time 0.0681: real time 0.0681
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 135.0128: real time 135.0282
CHARGE: cpu time 0.6746: real time 0.6747
MIXING: cpu time 0.0021: real time 0.0021
--------------------------------------------
LOOP: cpu time 135.7643: real time 135.7797
eigenvalue-minimisations : 3332
total energy-change (2. order) :-0.6564763E+02 (-0.5265542E+02)
number of electron 518.9999919 magnetization
augmentation part 3.6000330 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4536
0.4536
free energy = -0.842316701832E+03 energy without entropy= -0.842307164981E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 3) ---------------------------------------
POTLOK: cpu time 0.0643: real time 0.0643
SETDIJ: cpu time 0.0075: real time 0.0075
EDDAV: cpu time 141.0417: real time 141.0607
CHARGE: cpu time 3.6740: real time 3.6745
MIXING: cpu time 0.0106: real time 0.0106
--------------------------------------------
LOOP: cpu time 144.7980: real time 144.8175
eigenvalue-minimisations : 3640
total energy-change (2. order) :-0.1537194E+03 (-0.1490220E+03)
number of electron 519.0000019 magnetization
augmentation part 1.6543328 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3713
0.5772 0.1655
free energy = -0.996036115052E+03 energy without entropy= -0.995952992089E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 4) ---------------------------------------
POTLOK: cpu time 0.1979: real time 0.1979
SETDIJ: cpu time 0.0144: real time 0.0144
EDDAV: cpu time 148.9695: real time 148.9869
CHARGE: cpu time 3.5790: real time 3.5792
MIXING: cpu time 0.0098: real time 0.0098
--------------------------------------------
LOOP: cpu time 152.7707: real time 152.7882
eigenvalue-minimisations : 4256
total energy-change (2. order) : 0.1828078E+03 (-0.1418559E+03)
number of electron 518.9999959 magnetization
augmentation part 5.7447113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3380
0.4649 0.4649 0.0843
free energy = -0.813228279879E+03 energy without entropy= -0.813286994185E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 5) ---------------------------------------
POTLOK: cpu time 0.1844: real time 0.1844
SETDIJ: cpu time 0.0153: real time 0.0153
EDDAV: cpu time 138.4175: real time 138.4338
CHARGE: cpu time 0.6031: real time 0.6031
MIXING: cpu time 0.0028: real time 0.0028
--------------------------------------------
LOOP: cpu time 139.2231: real time 139.2394
eigenvalue-minimisations : 3416
total energy-change (2. order) : 0.1297358E+02 (-0.3083579E+02)
number of electron 518.9999955 magnetization
augmentation part 5.6709436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3390
0.5000 0.3839 0.3839 0.0880
free energy = -0.800254696234E+03 energy without entropy= -0.800201744394E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 6) ---------------------------------------
POTLOK: cpu time 0.0730: real time 0.0730
SETDIJ: cpu time 0.0136: real time 0.0136
EDDAV: cpu time 135.3701: real time 135.3874
CHARGE: cpu time 0.6533: real time 0.6534
MIXING: cpu time 0.0026: real time 0.0026
--------------------------------------------
LOOP: cpu time 136.1126: real time 136.1299
eigenvalue-minimisations : 3304
total energy-change (2. order) : 0.4274435E+01 (-0.8104726E+01)
number of electron 518.9999948 magnetization
augmentation part 6.0776837 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3579
0.5198 0.5198 0.4390 0.0876 0.2235
free energy = -0.795980261318E+03 energy without entropy= -0.796078215549E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 7) ---------------------------------------
POTLOK: cpu time 0.0651: real time 0.0651
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 144.2336: real time 144.2515
CHARGE: cpu time 2.9760: real time 2.9764
MIXING: cpu time 0.0025: real time 0.0025
--------------------------------------------
LOOP: cpu time 147.2838: real time 147.3021
eigenvalue-minimisations : 3388
total energy-change (2. order) : 0.3061716E+01 (-0.1387354E+01)
number of electron 518.9999955 magnetization
augmentation part 5.6522201 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4413
0.7638 0.7638 0.4076 0.4076 0.0878 0.2173
free energy = -0.792918544984E+03 energy without entropy= -0.792907947885E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 8) ---------------------------------------
POTLOK: cpu time 0.0783: real time 0.0783
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 137.1404: real time 137.1602
CHARGE: cpu time 0.6796: real time 0.6796
MIXING: cpu time 0.0027: real time 0.0027
--------------------------------------------
LOOP: cpu time 137.9077: real time 137.9275
eigenvalue-minimisations : 3416
total energy-change (2. order) : 0.2461072E+01 (-0.5496432E+00)
number of electron 518.9999955 magnetization
augmentation part 5.5637744 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5295
1.0592 1.0592 0.4567 0.4567 0.3698 0.0877 0.2173
free energy = -0.790457473385E+03 energy without entropy= -0.790425350322E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 9) ---------------------------------------
POTLOK: cpu time 0.0745: real time 0.0745
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 124.1713: real time 124.1866
CHARGE: cpu time 0.6027: real time 0.6027
MIXING: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 124.8581: real time 124.8735
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1127911E+02 (-0.1109197E+02)
number of electron 518.9999922 magnetization
augmentation part 3.8116465 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4830
1.0721 1.0721 0.5052 0.5052 0.2514 0.2514 0.0878 0.1190
free energy = -0.801736586152E+03 energy without entropy= -0.801672379642E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 10) ---------------------------------------
POTLOK: cpu time 0.0631: real time 0.0632
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 128.4368: real time 128.4576
CHARGE: cpu time 0.6675: real time 0.6676
MIXING: cpu time 0.0034: real time 0.0034
--------------------------------------------
LOOP: cpu time 129.1775: real time 129.1984
eigenvalue-minimisations : 3080
total energy-change (2. order) : 0.6811450E+01 (-0.3880572E+00)
number of electron 518.9999925 magnetization
augmentation part 3.5712973 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4939
1.1426 1.1426 0.4640 0.4640 0.3489 0.0877 0.2182 0.2886 0.2886
free energy = -0.794925136313E+03 energy without entropy= -0.794962711301E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 11) ---------------------------------------
POTLOK: cpu time 0.0665: real time 0.0665
SETDIJ: cpu time 0.0073: real time 0.0073
EDDAV: cpu time 141.6419: real time 141.6632
CHARGE: cpu time 3.7625: real time 3.7629
MIXING: cpu time 0.0145: real time 0.0145
--------------------------------------------
LOOP: cpu time 145.4928: real time 145.5145
eigenvalue-minimisations : 3304
total energy-change (2. order) : 0.4468209E+01 (-0.6601447E+01)
number of electron 518.9999960 magnetization
augmentation part 5.1189967 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5338
1.3460 1.3460 0.5300 0.5300 0.3766 0.3766 0.0877 0.2127 0.2662 0.2662
free energy = -0.790456927082E+03 energy without entropy= -0.790479238695E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 12) ---------------------------------------
POTLOK: cpu time 0.2505: real time 0.2505
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 139.8729: real time 139.8920
CHARGE: cpu time 0.6797: real time 0.6798
MIXING: cpu time 0.0040: real time 0.0040
--------------------------------------------
LOOP: cpu time 140.8357: real time 140.8548
eigenvalue-minimisations : 3836
total energy-change (2. order) : 0.5568784E+00 (-0.1289549E+00)
number of electron 518.9999962 magnetization
augmentation part 5.1336701 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5951
1.5257 1.5257 0.5790 0.5790 0.5793 0.5793 0.3318 0.0877 0.2140 0.2721
0.2721
free energy = -0.789900048729E+03 energy without entropy= -0.789929658007E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 13) ---------------------------------------
POTLOK: cpu time 0.0751: real time 0.0751
SETDIJ: cpu time 0.0087: real time 0.0087
EDDAV: cpu time 149.8591: real time 149.8757
CHARGE: cpu time 2.3022: real time 2.3029
MIXING: cpu time 0.0093: real time 0.0093
--------------------------------------------
LOOP: cpu time 152.2545: real time 152.2718
eigenvalue-minimisations : 3724
total energy-change (2. order) : 0.3203017E-01 (-0.2990764E+00)
number of electron 518.9999951 magnetization
augmentation part 4.5436888 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6111
1.6095 1.4746 0.7937 0.7937 0.5291 0.5291 0.2695 0.2695 0.0877 0.4087
0.3539 0.2136
free energy = -0.789868018559E+03 energy without entropy= -0.789805689070E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 14) ---------------------------------------
POTLOK: cpu time 0.1033: real time 0.1033
SETDIJ: cpu time 0.0124: real time 0.0124
EDDAV: cpu time 135.3514: real time 135.3702
CHARGE: cpu time 3.9669: real time 3.9680
MIXING: cpu time 0.0192: real time 0.0192
--------------------------------------------
LOOP: cpu time 139.4532: real time 139.4732
eigenvalue-minimisations : 3388
total energy-change (2. order) : 0.2585969E+00 (-0.2809899E+00)
number of electron 518.9999961 magnetization
augmentation part 4.9587596 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6356
2.1995 1.0552 0.9530 0.9530 0.5436 0.5436 0.2687 0.2687 0.0877 0.4183
0.4183 0.3393 0.2136
free energy = -0.789609421623E+03 energy without entropy= -0.789624648547E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 15) ---------------------------------------
POTLOK: cpu time 0.1885: real time 0.1885
SETDIJ: cpu time 0.0119: real time 0.0119
EDDAV: cpu time 130.7739: real time 130.7891
CHARGE: cpu time 0.6299: real time 0.6300
MIXING: cpu time 0.0043: real time 0.0043
--------------------------------------------
LOOP: cpu time 131.6085: real time 131.6238
eigenvalue-minimisations : 3136
total energy-change (2. order) : 0.7774133E-01 (-0.3005764E-01)
number of electron 518.9999953 magnetization
augmentation part 4.7573362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6421
2.2192 1.0658 1.0658 1.0381 0.5573 0.5573 0.4623 0.4623 0.2689 0.2689
0.0877 0.3610 0.3610 0.2136
free energy = -0.789531680296E+03 energy without entropy= -0.789462261831E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 16) ---------------------------------------
POTLOK: cpu time 0.0627: real time 0.0627
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 132.8024: real time 132.8235
CHARGE: cpu time 0.5979: real time 0.5981
MIXING: cpu time 0.0044: real time 0.0044
--------------------------------------------
LOOP: cpu time 133.4741: real time 133.4953
eigenvalue-minimisations : 3584
total energy-change (2. order) : 0.9499294E-02 (-0.1083678E+00)
number of electron 518.9999961 magnetization
augmentation part 5.1689190 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6398
2.2335 1.1078 1.1078 1.0612 0.5945 0.5945 0.4895 0.4895 0.0877 0.2693
0.2693 0.2136 0.3751 0.3751 0.3291
free energy = -0.789522181002E+03 energy without entropy= -0.789588460212E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 17) ---------------------------------------
POTLOK: cpu time 0.0633: real time 0.0633
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 143.9068: real time 143.9234
CHARGE: cpu time 0.6023: real time 0.6023
MIXING: cpu time 0.0048: real time 0.0048
--------------------------------------------
LOOP: cpu time 144.5841: real time 144.6006
eigenvalue-minimisations : 3248
total energy-change (2. order) : 0.8829231E-01 (-0.3782671E-01)
number of electron 518.9999957 magnetization
augmentation part 4.8635428 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6531
2.2215 1.2701 1.2701 1.0147 0.6566 0.6566 0.5642 0.5642 0.0877 0.2691
0.2691 0.2136 0.4095 0.3509 0.3161 0.3161
free energy = -0.789433888696E+03 energy without entropy= -0.789390447090E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 18) ---------------------------------------
POTLOK: cpu time 0.0661: real time 0.0661
SETDIJ: cpu time 0.0094: real time 0.0094
EDDAV: cpu time 136.9741: real time 136.9900
CHARGE: cpu time 0.6050: real time 0.6050
MIXING: cpu time 0.0052: real time 0.0052
--------------------------------------------
LOOP: cpu time 137.6598: real time 137.6758
eigenvalue-minimisations : 3556
total energy-change (2. order) : 0.1457190E-01 (-0.7655547E-02)
number of electron 518.9999948 magnetization
augmentation part 4.7072475 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6633
2.2782 1.4022 1.4022 1.0262 0.7296 0.7296 0.5534 0.5534 0.0877 0.2692
0.2692 0.4173 0.4173 0.2136 0.3215 0.3029 0.3029
free energy = -0.789419316798E+03 energy without entropy= -0.789249381046E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 19) ---------------------------------------
POTLOK: cpu time 0.0641: real time 0.0641
SETDIJ: cpu time 0.0083: real time 0.0083
EDDAV: cpu time 162.5365: real time 162.5568
CHARGE: cpu time 0.7274: real time 0.7274
MIXING: cpu time 0.0051: real time 0.0051
--------------------------------------------
LOOP: cpu time 163.3415: real time 163.3618
eigenvalue-minimisations : 3864
total energy-change (2. order) :-0.8367830E-01 (-0.1352580E+00)
number of electron 518.9999960 magnetization
augmentation part 5.1834406 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6864
2.3541 1.5822 1.5822 0.9835 0.8318 0.8318 0.5583 0.5583 0.4973 0.4973
0.2692 0.2692 0.0877 0.3663 0.3663 0.2136 0.2530 0.2530
free energy = -0.789502995094E+03 energy without entropy= -0.789556025168E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 20) ---------------------------------------
POTLOK: cpu time 0.0709: real time 0.0710
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 131.1033: real time 131.1203
CHARGE: cpu time 0.8024: real time 0.8024
MIXING: cpu time 0.0059: real time 0.0059
--------------------------------------------
LOOP: cpu time 131.9890: real time 132.0061
eigenvalue-minimisations : 3136
total energy-change (2. order) : 0.1373918E+00 (-0.1901477E-02)
number of electron 518.9999959 magnetization
augmentation part 5.1688146 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7136
2.3288 1.7490 1.7490 1.0085 0.9239 0.9239 0.5735 0.5735 0.5694 0.5694
0.0877 0.2692 0.2692 0.4382 0.4382 0.3439 0.2136 0.2650 0.2650
free energy = -0.789365603315E+03 energy without entropy= -0.789411549432E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 21) ---------------------------------------
POTLOK: cpu time 0.0699: real time 0.0700
SETDIJ: cpu time 0.0099: real time 0.0099
EDDAV: cpu time 131.4359: real time 131.4502
CHARGE: cpu time 0.5937: real time 0.5938
MIXING: cpu time 0.0057: real time 0.0057
--------------------------------------------
LOOP: cpu time 132.1151: real time 132.1296
eigenvalue-minimisations : 3332
total energy-change (2. order) : 0.2841187E-01 (-0.1455663E-01)
number of electron 518.9999950 magnetization
augmentation part 4.8280678 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7272
2.2670 1.8790 1.8790 1.0139 1.0139 1.0567 0.6459 0.6459 0.5688 0.5688
0.2692 0.2692 0.0877 0.4523 0.4183 0.4183 0.3422 0.2136 0.2675 0.2675
free energy = -0.789337191449E+03 energy without entropy= -0.789190546642E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 22) ---------------------------------------
POTLOK: cpu time 0.0703: real time 0.0703
SETDIJ: cpu time 0.0070: real time 0.0070
EDDAV: cpu time 150.2479: real time 150.2654
CHARGE: cpu time 0.6834: real time 0.6835
MIXING: cpu time 0.0060: real time 0.0060
--------------------------------------------
LOOP: cpu time 151.0146: real time 151.0322
eigenvalue-minimisations : 3668
total energy-change (2. order) : 0.2680484E-01 (-0.3388680E-02)
number of electron 518.9999957 magnetization
augmentation part 5.0522877 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7543
2.2727 2.0809 2.0809 1.1128 1.1128 1.0943 0.6560 0.6560 0.5644 0.5644
0.5482 0.5482 0.0877 0.2692 0.2692 0.4158 0.4158 0.3410 0.2136 0.2680
0.2680
free energy = -0.789310386605E+03 energy without entropy= -0.789251147099E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 23) ---------------------------------------
POTLOK: cpu time 0.0630: real time 0.0630
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 143.6774: real time 143.6930
CHARGE: cpu time 0.5999: real time 0.6000
MIXING: cpu time 0.0061: real time 0.0061
--------------------------------------------
LOOP: cpu time 144.3532: real time 144.3689
eigenvalue-minimisations : 3668
total energy-change (2. order) : 0.5905472E-02 (-0.8810532E-03)
number of electron 518.9999954 magnetization
augmentation part 5.0097337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7659
2.2145 2.2145 2.2218 1.1433 1.1433 1.1276 0.6897 0.6897 0.5660 0.5660
0.6065 0.6065 0.2692 0.2692 0.0877 0.5130 0.4158 0.4158 0.3412 0.2136
0.2677 0.2677
free energy = -0.789304481133E+03 energy without entropy= -0.789210184334E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 24) ---------------------------------------
POTLOK: cpu time 0.0629: real time 0.0629
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 135.0087: real time 135.0269
CHARGE: cpu time 0.6020: real time 0.6022
MIXING: cpu time 0.0061: real time 0.0061
--------------------------------------------
LOOP: cpu time 135.6866: real time 135.7050
eigenvalue-minimisations : 3248
total energy-change (2. order) :-0.7817585E-02 (-0.1031014E-02)
number of electron 518.9999952 magnetization
augmentation part 4.9396782 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7634
2.3260 2.3260 2.1271 1.1558 1.1558 1.1904 0.7333 0.7333 0.5659 0.5659
0.6134 0.6134 0.5778 0.2692 0.2692 0.0877 0.4026 0.4026 0.2136 0.3469
0.3469 0.2681 0.2681
free energy = -0.789312298718E+03 energy without entropy= -0.789182173948E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 25) ---------------------------------------
POTLOK: cpu time 0.0652: real time 0.0652
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 144.1711: real time 144.1944
CHARGE: cpu time 3.9314: real time 3.9320
MIXING: cpu time 0.0260: real time 0.0260
--------------------------------------------
LOOP: cpu time 148.2003: real time 148.2242
eigenvalue-minimisations : 3388
total energy-change (2. order) : 0.7779630E-02 (-0.2893305E-03)
number of electron 518.9999954 magnetization
augmentation part 4.9928629 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7760
2.4338 2.4338 2.1084 1.2056 1.2056 1.2054 0.8486 0.8486 0.5660 0.5660
0.5993 0.5993 0.5583 0.5583 0.2692 0.2692 0.0877 0.4276 0.4276 0.2136
0.2680 0.2680 0.3418 0.3137
free energy = -0.789304519088E+03 energy without entropy= -0.789198564694E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 26) ---------------------------------------
POTLOK: cpu time 0.1888: real time 0.1887
SETDIJ: cpu time 0.0123: real time 0.0123
EDDAV: cpu time 137.1598: real time 137.1755
CHARGE: cpu time 3.6746: real time 3.6750
MIXING: cpu time 0.0070: real time 0.0070
--------------------------------------------
LOOP: cpu time 141.0425: real time 141.0586
eigenvalue-minimisations : 3500
total energy-change (2. order) : 0.6743249E-03 (-0.1579965E-03)
number of electron 518.9999955 magnetization
augmentation part 5.0364239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8081
2.5619 2.5619 2.2160 1.2997 1.2997 1.0266 1.0266 1.0515 0.6507 0.6507
0.5651 0.5651 0.6098 0.6098 0.6350 0.2692 0.2692 0.0877 0.4191 0.4191
0.2136 0.2680 0.2680 0.3409 0.3176
free energy = -0.789303844763E+03 energy without entropy= -0.789218304359E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 27) ---------------------------------------
POTLOK: cpu time 0.0632: real time 0.0632
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 134.6100: real time 134.6316
CHARGE: cpu time 0.6342: real time 0.6344
MIXING: cpu time 0.0068: real time 0.0068
--------------------------------------------
LOOP: cpu time 135.3211: real time 135.3429
eigenvalue-minimisations : 3388
total energy-change (2. order) :-0.1289711E-02 (-0.1419212E-03)
number of electron 518.9999954 magnetization
augmentation part 5.0127355 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8285
2.7916 2.7916 2.1728 1.4248 1.4248 1.0503 1.0503 1.1161 0.6776 0.6776
0.5651 0.5651 0.6000 0.6000 0.5784 0.5784 0.2692 0.2692 0.0877 0.4231
0.4231 0.2136 0.2680 0.2680 0.3414 0.3132
free energy = -0.789305134474E+03 energy without entropy= -0.789204123380E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 28) ---------------------------------------
POTLOK: cpu time 0.0637: real time 0.0637
SETDIJ: cpu time 0.0065: real time 0.0065
EDDAV: cpu time 134.2550: real time 134.2723
CHARGE: cpu time 0.5956: real time 0.5956
MIXING: cpu time 0.0075: real time 0.0075
--------------------------------------------
LOOP: cpu time 134.9282: real time 134.9456
eigenvalue-minimisations : 3248
total energy-change (2. order) : 0.2718412E-03 (-0.1282401E-03)
number of electron 518.9999955 magnetization
augmentation part 5.0514007 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8556
2.9899 2.9899 2.2629 1.5650 1.5650 1.0913 1.0913 1.0307 0.7326 0.7326
0.5653 0.5653 0.6506 0.6506 0.5915 0.5915 0.2692 0.2692 0.0877 0.5576
0.4234 0.4234 0.2136 0.2680 0.2680 0.3413 0.3137
free energy = -0.789304862633E+03 energy without entropy= -0.789225155676E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 29) ---------------------------------------
POTLOK: cpu time 0.0653: real time 0.0653
SETDIJ: cpu time 0.0067: real time 0.0066
EDDAV: cpu time 133.8640: real time 133.8820
CHARGE: cpu time 3.8166: real time 3.8170
MIXING: cpu time 0.0303: real time 0.0303
--------------------------------------------
LOOP: cpu time 137.7828: real time 137.8012
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1262583E-03 (-0.4342896E-04)
number of electron 518.9999954 magnetization
augmentation part 5.0354912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8533
2.8381 2.8381 2.2456 1.6169 1.6169 1.1372 1.1372 0.9373 0.9373 0.9670
0.6633 0.6633 0.5653 0.5653 0.6080 0.6080 0.6243 0.2692 0.2692 0.0877
0.4495 0.4224 0.4224 0.2136 0.2680 0.2680 0.3414 0.3130
free energy = -0.789304988891E+03 energy without entropy= -0.789215607552E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 30) ---------------------------------------
POTLOK: cpu time 0.1914: real time 0.1916
SETDIJ: cpu time 0.0123: real time 0.0123
EDDAV: cpu time 131.1482: real time 131.1648
CHARGE: cpu time 0.5993: real time 0.5993
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 131.9592: real time 131.9760
eigenvalue-minimisations : 2940
total energy-change (2. order) :-0.2291100E-03 (-0.1414305E-04)
number of electron 518.9999955 magnetization
augmentation part 5.0456244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8438
2.7239 2.7239 2.1108 1.6483 1.6483 1.2028 1.2028 1.0948 1.0108 1.0108
0.6702 0.6702 0.5653 0.5653 0.6008 0.6008 0.2692 0.2692 0.0877 0.5576
0.5576 0.4239 0.4239 0.2136 0.2680 0.2680 0.4276 0.3414 0.3131
free energy = -0.789305218001E+03 energy without entropy= -0.789220569649E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 31) ---------------------------------------
POTLOK: cpu time 0.0666: real time 0.0666
SETDIJ: cpu time 0.0064: real time 0.0064
EDDAV: cpu time 111.4393: real time 111.4545
CHARGE: cpu time 0.6652: real time 0.6653
MIXING: cpu time 0.0087: real time 0.0087
--------------------------------------------
LOOP: cpu time 112.1862: real time 112.2015
eigenvalue-minimisations : 2548
total energy-change (2. order) :-0.1544795E-03 (-0.5083506E-05)
number of electron 518.9999955 magnetization
augmentation part 5.0498104 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8663
2.7631 2.7631 2.4624 1.7609 1.7609 1.3163 1.3163 0.9850 0.9850 0.9872
0.7961 0.6823 0.6823 0.5653 0.5653 0.6169 0.6169 0.5627 0.5627 0.2692
0.2692 0.0877 0.4232 0.4232 0.2136 0.2680 0.2680 0.3415 0.3130 0.3608
free energy = -0.789305372481E+03 energy without entropy= -0.789222722391E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 32) ---------------------------------------
POTLOK: cpu time 0.0628: real time 0.0628
SETDIJ: cpu time 0.0070: real time 0.0070
EDDAV: cpu time 92.1830: real time 92.1979
CHARGE: cpu time 0.7090: real time 0.7090
MIXING: cpu time 0.0101: real time 0.0101
--------------------------------------------
LOOP: cpu time 92.9720: real time 92.9869
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.1227029E-04 (-0.9716218E-05)
number of electron 518.9999954 magnetization
augmentation part 5.0401707 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8812
2.6760 2.6760 2.2931 2.0754 2.0754 1.3206 1.3206 1.0657 1.0657 0.9607
0.9607 0.6859 0.6859 0.5653 0.5653 0.6274 0.6274 0.6433 0.6433 0.2692
0.2692 0.0877 0.5460 0.4234 0.4234 0.2136 0.2680 0.2680 0.3414 0.3130
0.3622
free energy = -0.789305360211E+03 energy without entropy= -0.789217325887E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 33) ---------------------------------------
POTLOK: cpu time 0.0736: real time 0.0736
SETDIJ: cpu time 0.0107: real time 0.0107
EDDAV: cpu time 100.1662: real time 100.1782
CHARGE: cpu time 0.5948: real time 0.5948
MIXING: cpu time 0.0092: real time 0.0092
--------------------------------------------
LOOP: cpu time 100.8544: real time 100.8664
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.1479358E-03 (-0.1299764E-05)
number of electron 518.9999954 magnetization
augmentation part 5.0397301 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9044
3.3319 2.4832 2.4832 1.9872 1.9872 1.3166 1.3166 1.2213 1.2213 0.9704
0.9704 0.5653 0.5653 0.6870 0.6870 0.7380 0.7380 0.6279 0.6279 0.2692
0.2692 0.0877 0.5883 0.5883 0.4235 0.4235 0.2136 0.2680 0.2680 0.3414
0.3130 0.3602
free energy = -0.789305508146E+03 energy without entropy= -0.789217515641E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 34) ---------------------------------------
POTLOK: cpu time 0.0656: real time 0.0656
SETDIJ: cpu time 0.0101: real time 0.0101
EDDAV: cpu time 95.3783: real time 95.3947
CHARGE: cpu time 0.6074: real time 0.6074
MIXING: cpu time 0.0108: real time 0.0108
--------------------------------------------
LOOP: cpu time 96.0721: real time 96.0886
eigenvalue-minimisations : 1932
total energy-change (2. order) :-0.9967234E-04 (-0.8498359E-06)
number of electron 518.9999954 magnetization
augmentation part 5.0389076 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9115
3.6651 2.5863 2.5863 1.6686 1.6686 1.6388 1.6388 1.2774 1.2774 0.9672
0.9672 0.7456 0.7456 0.6874 0.6874 0.5653 0.5653 0.6260 0.6260 0.2692
0.2692 0.0877 0.5809 0.5809 0.4896 0.4234 0.4234 0.2136 0.2680 0.2680
0.3414 0.3130 0.3607
free energy = -0.789305607819E+03 energy without entropy= -0.789217117206E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 35) ---------------------------------------
POTLOK: cpu time 0.0663: real time 0.0663
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 85.3475: real time 85.3593
CHARGE: cpu time 0.6072: real time 0.6072
MIXING: cpu time 0.0111: real time 0.0111
--------------------------------------------
LOOP: cpu time 86.0390: real time 86.0508
eigenvalue-minimisations : 1876
total energy-change (2. order) :-0.6230187E-04 (-0.4842542E-06)
number of electron 518.9999954 magnetization
augmentation part 5.0394419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9433
4.1238 2.6189 2.6189 2.2260 1.8513 1.8513 1.3140 1.3140 1.2636 0.9765
0.9765 0.8876 0.8876 0.6863 0.6863 0.5653 0.5653 0.6241 0.6241 0.2692
0.2692 0.0877 0.6091 0.6091 0.5925 0.4234 0.4234 0.2136 0.2680 0.2680
0.3130 0.3414 0.3648 0.3581
free energy = -0.789305670121E+03 energy without entropy= -0.789217450349E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 36) ---------------------------------------
POTLOK: cpu time 0.0666: real time 0.0666
SETDIJ: cpu time 0.0089: real time 0.0089
EDDAV: cpu time 94.9035: real time 94.9138
CHARGE: cpu time 0.6030: real time 0.6032
MIXING: cpu time 0.0105: real time 0.0105
--------------------------------------------
LOOP: cpu time 95.5925: real time 95.6029
eigenvalue-minimisations : 1876
total energy-change (2. order) :-0.6522103E-04 (-0.7007038E-06)
number of electron 518.9999954 magnetization
augmentation part 5.0409958 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9565
3.8795 2.7147 2.2371 2.2371 2.1784 2.1784 1.3317 1.3317 1.1755 1.1042
1.1042 0.9740 0.9740 0.8398 0.6882 0.6882 0.5653 0.5653 0.6263 0.6263
0.6460 0.6460 0.2692 0.2692 0.0877 0.5731 0.4234 0.4234 0.2136 0.2680
0.2680 0.3130 0.3414 0.3613 0.3527
free energy = -0.789305735342E+03 energy without entropy= -0.789218343638E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 37) ---------------------------------------
POTLOK: cpu time 0.0643: real time 0.0643
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 87.7424: real time 87.7518
CHARGE: cpu time 3.8590: real time 3.8596
MIXING: cpu time 0.0357: real time 0.0357
--------------------------------------------
LOOP: cpu time 91.7083: real time 91.7183
eigenvalue-minimisations : 1876
total energy-change (2. order) :-0.2832510E-04 (-0.3694709E-06)
number of electron 518.9999954 magnetization
augmentation part 5.0397873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0197
5.4180 2.6660 2.6660 2.2470 2.2470 2.2750 1.3509 1.3509 1.2953 1.2953
1.1248 0.9665 0.9665 0.8409 0.8409 0.6874 0.6874 0.5653 0.5653 0.6258
0.6258 0.6231 0.6231 0.2692 0.2692 0.0877 0.5660 0.4234 0.4234 0.2136
0.2680 0.2680 0.3130 0.3414 0.3610 0.3499
free energy = -0.789305763667E+03 energy without entropy= -0.789217742692E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 38) ---------------------------------------
POTLOK: cpu time 0.1903: real time 0.1903
SETDIJ: cpu time 0.0124: real time 0.0124
EDDAV: cpu time 88.1898: real time 88.2027
CHARGE: cpu time 0.7104: real time 0.7105
MIXING: cpu time 0.0249: real time 0.0249
--------------------------------------------
LOOP: cpu time 89.1279: real time 89.1409
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.3132002E-04 (-0.4467054E-06)
number of electron 518.9999954 magnetization
augmentation part 5.0397941 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0313
5.7877 2.9114 2.9114 2.2549 2.2549 2.2168 1.4536 1.4536 1.2660 1.2660
1.0809 0.9606 0.9606 0.8622 0.8622 0.6872 0.6872 0.5653 0.5653 0.0877
0.2692 0.2692 0.6257 0.6257 0.6182 0.6182 0.5821 0.2136 0.2680 0.2680
0.4234 0.4234 0.4913 0.3130 0.3414 0.3611 0.3493
free energy = -0.789305794987E+03 energy without entropy= -0.789217904205E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 39) ---------------------------------------
POTLOK: cpu time 0.0784: real time 0.0784
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 89.8176: real time 89.8287
--------------------------------------------
LOOP: cpu time 89.9037: real time 89.9149
eigenvalue-minimisations : 1708
total energy-change (2. order) :-0.4389927E-05 (-0.7533916E-07)
number of electron 518.9999954 magnetization
augmentation part 5.0397941 magnetization
free energy = -0.789305799377E+03 energy without entropy= -0.789217954420E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
1 -65.0256 2 -65.0266 3 -65.0260 4 -67.3485 5 -67.3481
6 -67.3484 7 -67.3947 8 -67.3943 9 -67.3947 10 -66.9465
11 -66.9463 12 -66.9461 13 -67.0316 14 -67.0325 15 -67.0318
16 -67.3720 17 -67.3716 18 -67.3714 19 -67.3305 20 -67.3303
21 -67.3303 22 -66.3816 23 -66.3813 24 -66.3812 25 -65.8447
26 -67.6680 27 -67.8516 28 -66.5160 29 -68.4250 30 -66.8317
31 -67.9046 32 -67.6635 33 -66.7046 34 -66.7045 35 -66.7000
36 -67.2869 37 -67.2867 38 -67.2868 39 -67.0557 40 -67.0553
41 -67.0552 42 -66.9147 43 -66.9145 44 -66.9143 45 -67.2103
46 -67.2096 47 -67.2102 48 -67.0765 49 -67.0764 50 -67.0767
51 -67.0625 52 -67.0628 53 -67.0624 54 -66.2915 55 -66.2916
56 -66.2915 57 -67.9609 58 -68.3126 59 -67.4041 60 -66.6575
61 -69.4757 62 -68.2400 63 -68.2149 64 -66.4515 65 -87.0534
66 -87.0520 67 -87.0534 68 -88.6530 69 -88.6529 70 -88.6527
71 -88.4721 72 -88.4718 73 -88.4721 74 -88.2383 75 -88.2379
76 -88.2382 77 -88.3840 78 -88.3807 79 -88.3839 80 -88.5513
81 -88.5515 82 -88.5515 83 -88.3829 84 -88.3829 85 -88.3831
86 -88.2462 87 -88.2463 88 -88.2461 89 -87.7337 90 -87.7330
91 -87.7337 92 -89.3561 93 -89.3561 94 -89.3563 95 -89.2213
96 -89.2214 97 -89.2214 98 -88.5298 99 -88.5298 100 -88.5297
101 -89.0716 102 -89.0719 103 -89.0719 104 -89.2687 105 -89.2688
106 -89.2688 107 -89.1014 108 -89.1015 109 -89.1016 110 -87.5552
111 -87.5553 112 -87.5553 113 -72.8427
E-fermi : 3.2584 XC(G=0): -7.5969 alpha+bet : -9.1424
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2042 2.00000
2 -20.6392 2.00000
3 -20.1323 2.00000
4 -19.6475 2.00000
5 -19.2321 2.00000
6 -18.2784 2.00000
7 -17.9667 2.00000
8 -16.6261 2.00000
9 -16.3917 2.00000
10 -16.1717 2.00000
11 -16.1700 2.00000
12 -16.1700 2.00000
13 -15.9912 2.00000
14 -15.9270 2.00000
15 -15.9269 2.00000
16 -15.6967 2.00000
17 -15.6967 2.00000
18 -15.6209 2.00000
19 -15.5463 2.00000
20 -15.5463 2.00000
21 -15.4697 2.00000
22 -15.4613 2.00000
23 -15.2393 2.00000
24 -15.2391 2.00000
25 -15.0375 2.00000
26 -15.0369 2.00000
27 -14.5631 2.00000
28 -14.5097 2.00000
29 -14.5096 2.00000
30 -14.4326 2.00000
31 -14.4324 2.00000
32 -14.3327 2.00000
33 -14.3248 2.00000
34 -14.3248 2.00000
35 -14.0976 2.00000
36 -14.0976 2.00000
37 -14.0581 2.00000
38 -13.9359 2.00000
39 -13.9358 2.00000
40 -13.8620 2.00000
41 -13.8619 2.00000
42 -13.7560 2.00000
43 -13.5561 2.00000
44 -13.4353 2.00000
45 -13.3869 2.00000
46 -13.3131 2.00000
47 -13.2893 2.00000
48 -13.2891 2.00000
49 -13.2445 2.00000
50 -13.2411 2.00000
51 -13.1247 2.00000
52 -12.6728 2.00000
53 -12.5377 2.00000
54 -12.5374 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
12.880 15.447 0.001 0.005 0.001 0.005 0.015 0.001
15.447 18.527 0.002 0.006 0.002 0.006 0.018 0.002
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.6059: real time 0.6059
FORLOC: cpu time 0.0378: real time 0.0378
FORNL : cpu time 16.5542: real time 16.5558
STRESS: cpu time 132.5615: real time 132.5895
FORCOR: cpu time 0.0911: real time 0.0911
FORHAR: cpu time 0.0540: real time 0.0540
MIXING: cpu time 0.0118: real time 0.0118
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.63181 500.63181 500.63181
Ewald 187756.62654187763.87345************ 0.93227 4.05974 3.05316
Hartree194402.62958194409.09612************ 0.77001 3.55859 2.36811
E(xc) -2057.06671 -2057.06487 -2050.81779 0.00192 0.00057 0.00133
Local ************************379245.13706 -1.77100 -7.64418 -5.37447
n-local 804.43266 804.41076 913.26782 -0.00383 -0.00475 0.00846
augment -169.43481 -169.43335 -183.16222 -0.00055 0.00194 0.00115
Kinetic 8120.63910 8120.43788 7549.30389 -0.25292 0.01664 -0.08324
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -33.6668101 -34.0501000 -120.4367943 -0.3240971 -0.0114541 -0.0255039
in kB -28.7751803 -29.1027799 -102.9378921 -0.2770073 -0.0097899 -0.0217983
external PRESSURE = -53.6052841 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1874.54
direct lattice vectors reciprocal lattice vectors
7.383290000 0.000000000 0.000000000 0.135440976 0.078196884 0.000000000
-3.691645000 6.394116700 0.000000000 0.000000000 0.156393767 0.000000000
0.000000000 0.000000000 39.706720000 0.000000000 0.000000000 0.025184654
length of vectors
7.383290000 7.383289997 39.706720000 0.156393767 0.156393767 0.025184654
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.715E-01 0.346E-01 -.278E+02 0.210E-12 0.265E-12 0.739E-11 0.699E-01 -.408E-01 0.280E+02 -.138E-03 -.186E-03 -.162E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.19484 2.60198 32.48410 2.917830 -0.605008 0.919423
2.03566 4.05750 32.48420 -0.934883 2.836743 0.917737
-0.84094 6.12834 32.48413 -1.986176 -2.227064 0.913997
-1.06552 2.38761 25.98980 -1.061053 0.590753 0.645568
2.15662 4.27750 25.98972 0.019291 -1.214167 0.644631
-1.09112 6.12309 25.98979 1.042790 0.623695 0.644763
-1.05561 2.35624 19.79730 -1.170330 0.519453 0.403200
2.17890 4.30179 19.79736 0.135457 -1.274209 0.403252
-1.12330 6.13021 19.79735 1.036133 0.755336 0.403314
-1.08748 2.36150 13.53597 -0.605460 0.800924 0.642123
2.19006 4.27142 13.53601 -0.389047 -0.921713 0.641210
-1.10282 6.15517 13.53594 0.997931 0.124401 0.642254
2.69651 0.31327 29.20977 -0.143368 -0.353869 0.043759
5.76368 2.17854 29.20978 0.377937 0.053131 0.044814
2.61470 3.90219 29.20975 -0.231826 0.304621 0.042960
2.57621 0.26490 22.88167 1.029260 -0.561829 0.666195
5.86582 2.09863 22.88167 -0.028436 1.172764 0.665415
2.63293 4.03057 22.88164 -1.000708 -0.610023 0.665620
2.58006 0.26590 16.70165 1.211540 -0.740579 0.528949
5.86299 2.10150 16.70161 0.035290 1.421433 0.529381
2.63183 4.02665 16.70170 -1.246779 -0.676932 0.527618
2.64595 0.19779 10.22680 -0.594958 1.305350 0.374280
-1.49426 2.19256 10.22680 -0.833014 -1.168566 0.373888
2.53995 4.00373 10.22683 1.427922 -0.137958 0.375192
7.38313 -0.00021 27.35626 -0.002837 -0.005229 -1.392001
7.38308 0.00008 20.59927 0.003068 -0.001099 -6.662342
0.00014 0.00017 13.96296 -0.001742 -0.002989 -4.702962
0.00019 0.00010 6.86123 -0.001646 -0.000620 9.392741
-0.00023 -0.00017 31.09496 -0.003763 -0.002811 -14.018563
7.38314 -0.00009 23.93142 0.000108 -0.000838 -4.897194
-0.00008 0.00012 17.30278 0.001432 -0.001866 -7.793677
0.00004 -0.00000 10.55788 -0.001035 -0.000300 0.141701
4.88418 0.18665 30.86217 0.162999 2.002616 -1.604534
-2.60384 4.13630 30.86223 -1.815856 -0.859057 -1.605390
1.41125 2.07112 30.86153 1.656569 -1.142134 -1.600174
4.85553 0.12136 24.38159 -0.294803 2.242214 0.135223
-2.53289 4.14436 24.38156 -1.794678 -1.376405 0.135023
1.36902 2.12856 24.38158 2.090105 -0.866482 0.136805
4.86375 0.13775 18.18274 -0.068747 2.153648 0.182579
-2.55118 4.14315 18.18275 -1.831103 -1.137815 0.181818
1.37917 2.11318 18.18269 1.901646 -1.013893 0.182403
4.82571 0.18618 11.85511 -0.331073 1.342425 -0.398273
-2.57418 4.08616 11.85509 -0.997114 -0.958926 -0.398709
1.43996 2.12168 11.85508 1.334410 -0.375630 -0.398610
-2.30616 4.27109 27.53566 1.693543 0.530965 0.021841
1.14587 2.26142 27.53560 -1.303630 1.207163 0.020512
4.85196 -0.13841 27.53568 -0.387295 -1.732001 0.021885
-2.31980 4.28400 21.28309 1.902404 1.069810 0.310677
1.14143 2.24318 21.28314 -1.877089 1.112876 0.309342
4.86992 -0.13309 21.28311 -0.024214 -2.182117 0.311712
-2.30128 4.27330 15.04616 2.149287 0.654710 -0.134964
1.14151 2.26466 15.04614 -1.639793 1.539133 -0.134008
4.85149 -0.14373 15.04618 -0.506719 -2.189812 -0.134611
-2.18736 4.42044 8.35102 1.237840 -0.703003 2.513589
0.95707 2.28947 8.35092 -0.010198 1.427035 2.514135
1.23031 6.07817 8.35103 -1.228441 -0.720216 2.513407
0.00013 0.00024 28.70188 -0.002432 -0.005476 1.999633
0.00005 -0.00002 21.86960 -0.001709 0.000186 2.719487
-3.69148 6.39394 15.21154 -0.004292 -0.003994 6.671901
7.38320 0.00002 8.48264 0.001195 -0.002706 -11.898931
0.00007 0.00014 32.19062 0.002113 0.001220 13.476043
0.00003 -0.00002 25.25850 0.000267 0.001222 0.376232
-3.69138 6.39398 18.53892 -0.005291 -0.001488 5.999943
-0.00002 0.00004 11.86449 -0.004687 -0.008510 3.076268
1.73066 5.93221 32.68186 -1.623028 -2.422925 0.011350
-2.31071 4.92697 32.68175 2.908087 -0.194845 0.012756
0.58018 1.93001 32.68360 -1.283079 2.614287 0.019750
1.99527 5.91792 25.84094 1.034039 3.325430 2.210572
-2.43101 5.16308 25.84092 -3.397435 -0.768319 2.209613
0.43589 1.70733 25.84090 2.361268 -2.558453 2.208544
2.14192 5.94597 19.53302 0.583197 2.967893 1.237124
-2.52866 5.27610 19.53286 -2.861422 -0.980249 1.238687
0.38678 1.56616 19.53295 2.278780 -1.987186 1.238304
2.00689 5.89592 13.20280 2.251943 2.892908 -0.539156
-2.41781 5.18410 13.20281 -3.632318 0.502734 -0.539413
0.41102 1.70824 13.20284 1.380001 -3.396608 -0.539154
4.17500 4.55018 29.15953 1.559511 1.839371 0.112241
1.35520 1.34069 29.15957 -2.367510 0.433010 0.112406
5.54476 0.50333 29.15954 0.811614 -2.270333 0.113163
4.10262 4.78767 22.69359 2.261766 2.351626 1.930643
1.18575 1.15914 22.69357 -3.167860 0.782896 1.931089
5.78660 0.44730 22.69365 0.905450 -3.134817 1.930910
4.08543 4.75604 16.37434 1.730952 3.274370 0.405868
1.22168 1.16017 16.37430 -3.699873 -0.139254 0.407576
5.76762 0.47801 16.37447 1.969851 -3.137335 0.407269
4.20209 4.61455 9.96566 -0.108745 1.579632 -1.241423
1.28597 1.33183 9.96569 -1.313442 -0.882303 -1.241428
5.58691 0.44775 9.96566 1.423070 -0.696178 -1.241771
5.47202 2.29681 31.06429 -2.223295 1.451740 -1.525146
2.65839 3.59026 31.06421 -0.146732 -2.654010 -1.527948
2.94470 0.50713 31.06426 2.366402 1.204143 -1.528792
5.32321 2.04393 24.62695 -2.884699 2.507164 -1.237675
2.95156 3.58808 24.62692 -0.728772 -3.751906 -1.238620
2.80017 0.76211 24.62695 3.613512 1.244875 -1.237992
5.32025 2.01602 18.42585 -3.167445 2.464626 -1.035075
2.97724 3.59950 18.42582 -0.550579 -3.974663 -1.033969
2.77740 0.77866 18.42584 3.716617 1.511010 -1.034910
5.36377 2.10503 12.03322 -2.594425 2.065114 -1.155956
2.87835 3.59263 12.03321 -0.491371 -3.279365 -1.155884
2.83279 0.69643 12.03321 3.085629 1.214097 -1.155511
-0.86655 5.70850 27.78742 3.115386 -1.459947 -0.803651
-0.81873 2.78940 27.78741 -0.294052 3.427373 -0.803699
1.68535 4.29033 27.78734 -2.820525 -1.968609 -0.803703
-0.91398 5.61548 21.50865 3.764002 -1.447160 -0.809642
-0.71449 2.79486 21.50867 -0.629321 3.982947 -0.810491
1.62851 4.37792 21.50866 -3.135060 -2.536921 -0.810217
-0.91600 5.62535 15.31027 3.409750 -1.235730 -1.593399
-0.72208 2.78822 15.31024 -0.635831 3.571366 -1.593140
1.63806 4.37464 15.31027 -2.775421 -2.335033 -1.593075
-0.62300 5.62060 8.65645 0.422919 -0.905641 1.321938
-0.86440 3.04430 8.65647 0.573285 0.819087 1.322333
1.48743 4.12338 8.65645 -0.995972 0.086286 1.322342
0.53006 1.78374 38.04376 -0.000962 -0.002693 -0.103137
-----------------------------------------------------------------------------------
total drift: -0.001772 -0.006358 0.017995
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -789.3057993767 eV
energy without entropy= -789.2179544197 energy(sigma->0) = -789.27651772
d Force = 0.4614959E+02[ 0.536E+00, 0.918E+02] d Energy = 0.3485644E+02 0.113E+02
d Force = 0.1191881E+04[ 0.102E+04, 0.136E+04] d Ewald = 0.1186567E+04 0.531E+01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0713: real time 0.0713
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0583: real time 0.0583
FEWALD: cpu time 0.0040: real time 0.0040
ORTHCH: cpu time 25.8667: real time 25.8689
LOOP+: cpu time 5207.2249: real time 5207.9126
--------------------------------------- Iteration 7( 1) ---------------------------------------
POTLOK: cpu time 0.0751: real time 0.0752
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 127.6425: real time 127.6602
CHARGE: cpu time 1.6439: real time 1.6443
MIXING: cpu time 0.0026: real time 0.0026
--------------------------------------------
LOOP: cpu time 129.3708: real time 129.3889
eigenvalue-minimisations : 2800
total energy-change (2. order) : 0.2106411E+02 (-0.8769366E+03)
number of electron 519.0000008 magnetization
augmentation part 5.3113596 magnetization
free energy = -0.768241680931E+03 energy without entropy= -0.768110619335E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 2) ---------------------------------------
POTLOK: cpu time 0.0652: real time 0.0652
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 122.4638: real time 122.4785
CHARGE: cpu time 2.3472: real time 2.3474
MIXING: cpu time 0.0021: real time 0.0021
--------------------------------------------
LOOP: cpu time 124.8850: real time 124.8999
eigenvalue-minimisations : 3388
total energy-change (2. order) :-0.4001101E+02 (-0.4853528E+02)
number of electron 518.9999966 magnetization
augmentation part 4.6455078 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5802
0.5802
free energy = -0.808252685963E+03 energy without entropy= -0.808242941851E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 3) ---------------------------------------
POTLOK: cpu time 0.0631: real time 0.0631
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 145.9110: real time 145.9299
CHARGE: cpu time 0.5780: real time 0.5780
MIXING: cpu time 0.0023: real time 0.0023
--------------------------------------------
LOOP: cpu time 146.5613: real time 146.5801
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.2524189E+02 (-0.1196332E+03)
number of electron 519.0000006 magnetization
augmentation part 6.4254922 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5046
0.6010 0.4082
free energy = -0.833494574681E+03 energy without entropy= -0.833446418677E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 4) ---------------------------------------
POTLOK: cpu time 0.0640: real time 0.0641
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 183.2725: real time 183.2949
CHARGE: cpu time 0.5556: real time 0.5556
MIXING: cpu time 0.0023: real time 0.0023
--------------------------------------------
LOOP: cpu time 183.9013: real time 183.9237
eigenvalue-minimisations : 4704
total energy-change (2. order) :-0.4061428E+02 (-0.5502831E+02)
number of electron 519.0000019 magnetization
augmentation part 4.2977912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3812
0.5673 0.4031 0.1733
free energy = -0.874108855880E+03 energy without entropy= -0.874085058423E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 5) ---------------------------------------
POTLOK: cpu time 0.0623: real time 0.0623
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 165.5179: real time 165.5397
CHARGE: cpu time 0.5635: real time 0.5637
MIXING: cpu time 0.0026: real time 0.0026
--------------------------------------------
LOOP: cpu time 166.1531: real time 166.1751
eigenvalue-minimisations : 4256
total energy-change (2. order) : 0.6669920E+02 (-0.5991014E+02)
number of electron 519.0000007 magnetization
augmentation part 6.2051911 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4173
0.5323 0.5159 0.5159 0.1051
free energy = -0.807409659949E+03 energy without entropy= -0.807367952874E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 6) ---------------------------------------
POTLOK: cpu time 0.0672: real time 0.0672
SETDIJ: cpu time 0.0103: real time 0.0103
EDDAV: cpu time 157.2602: real time 157.2788
CHARGE: cpu time 1.2049: real time 1.2049
MIXING: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 158.5457: real time 158.5644
eigenvalue-minimisations : 3416
total energy-change (2. order) : 0.3899216E+01 (-0.3094275E+01)
number of electron 519.0000007 magnetization
augmentation part 5.7593483 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4435
0.6660 0.6660 0.4732 0.3049 0.1071
free energy = -0.803510444112E+03 energy without entropy= -0.803478222882E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 7) ---------------------------------------
POTLOK: cpu time 0.0644: real time 0.0644
SETDIJ: cpu time 0.0070: real time 0.0070
EDDAV: cpu time 146.7322: real time 146.7493
CHARGE: cpu time 0.5954: real time 0.5955
MIXING: cpu time 0.0045: real time 0.0045
--------------------------------------------
LOOP: cpu time 147.4035: real time 147.4207
eigenvalue-minimisations : 3360
total energy-change (2. order) : 0.2494191E+01 (-0.1677918E+01)
number of electron 519.0000005 magnetization
augmentation part 5.9429586 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5025
0.9183 0.9183 0.3868 0.3868 0.1060 0.2985
free energy = -0.801016253123E+03 energy without entropy= -0.801077267686E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 8) ---------------------------------------
POTLOK: cpu time 0.1442: real time 0.1442
SETDIJ: cpu time 0.0081: real time 0.0081
EDDAV: cpu time 131.3786: real time 131.3929
CHARGE: cpu time 0.5834: real time 0.5836
MIXING: cpu time 0.0031: real time 0.0031
--------------------------------------------
LOOP: cpu time 132.1175: real time 132.1319
eigenvalue-minimisations : 3500
total energy-change (2. order) : 0.1818759E+01 (-0.2214565E+01)
number of electron 519.0000005 magnetization
augmentation part 5.4272916 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5653
1.1860 1.1860 0.4734 0.4734 0.3587 0.1068 0.1726
free energy = -0.799197494355E+03 energy without entropy= -0.799155972490E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 9) ---------------------------------------
POTLOK: cpu time 0.0660: real time 0.0660
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 146.0155: real time 146.0310
CHARGE: cpu time 0.7255: real time 0.7255
MIXING: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 146.8170: real time 146.8324
eigenvalue-minimisations : 3388
total energy-change (2. order) :-0.1242022E+02 (-0.1439420E+01)
number of electron 518.9999963 magnetization
augmentation part 4.1038265 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5588
1.2557 1.2557 0.5562 0.5562 0.2942 0.2942 0.1067 0.1512
free energy = -0.811617717565E+03 energy without entropy= -0.811588225707E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 10) ---------------------------------------
POTLOK: cpu time 0.0625: real time 0.0625
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 125.6015: real time 125.6149
CHARGE: cpu time 0.5987: real time 0.5987
MIXING: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 126.2725: real time 126.2860
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.1420289E+02 (-0.4525615E+00)
number of electron 519.0000006 magnetization
augmentation part 5.5122265 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6186
1.4873 1.4873 0.6118 0.6118 0.5194 0.3004 0.3004 0.1067 0.1426
free energy = -0.797414823625E+03 energy without entropy= -0.797376466024E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 11) ---------------------------------------
POTLOK: cpu time 0.0854: real time 0.0854
SETDIJ: cpu time 0.0114: real time 0.0114
EDDAV: cpu time 147.6071: real time 147.6266
CHARGE: cpu time 0.5976: real time 0.5976
MIXING: cpu time 0.0034: real time 0.0034
--------------------------------------------
LOOP: cpu time 148.3050: real time 148.3245
eigenvalue-minimisations : 3444
total energy-change (2. order) :-0.2494216E+00 (-0.5115636E+00)
number of electron 519.0000004 magnetization
augmentation part 5.6090866 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6366
1.5761 1.5761 0.6100 0.6100 0.6548 0.4935 0.2981 0.2981 0.1067 0.1423
free energy = -0.797664245262E+03 energy without entropy= -0.797657769806E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 12) ---------------------------------------
POTLOK: cpu time 0.0645: real time 0.0646
SETDIJ: cpu time 0.0073: real time 0.0073
EDDAV: cpu time 154.2414: real time 154.2632
CHARGE: cpu time 2.3152: real time 2.3156
MIXING: cpu time 0.0035: real time 0.0035
--------------------------------------------
LOOP: cpu time 156.6319: real time 156.6542
eigenvalue-minimisations : 3836
total energy-change (2. order) : 0.3136077E+00 (-0.5061485E+00)
number of electron 519.0000006 magnetization
augmentation part 5.5115409 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6579
1.8256 1.4903 0.7601 0.7601 0.5936 0.5936 0.3648 0.3000 0.3000 0.1067
0.1421
free energy = -0.797350637591E+03 energy without entropy= -0.797259323759E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 13) ---------------------------------------
POTLOK: cpu time 0.0621: real time 0.0621
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 142.1336: real time 142.1520
CHARGE: cpu time 0.7472: real time 0.7472
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 142.9567: real time 142.9751
eigenvalue-minimisations : 3332
total energy-change (2. order) : 0.9825111E-01 (-0.3359943E-01)
number of electron 519.0000006 magnetization
augmentation part 5.5762798 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6879
2.0942 1.2584 0.9390 0.9390 0.6080 0.6080 0.5533 0.4091 0.2984 0.2984
0.1067 0.1421
free energy = -0.797252386480E+03 energy without entropy= -0.797145035895E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 14) ---------------------------------------
POTLOK: cpu time 0.0694: real time 0.0694
SETDIJ: cpu time 0.0071: real time 0.0071
EDDAV: cpu time 155.4849: real time 155.5064
CHARGE: cpu time 0.6008: real time 0.6009
MIXING: cpu time 0.0042: real time 0.0042
--------------------------------------------
LOOP: cpu time 156.1665: real time 156.1880
eigenvalue-minimisations : 3444
total energy-change (2. order) : 0.3151437E+00 (-0.2459597E-01)
number of electron 519.0000006 magnetization
augmentation part 5.4941241 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7029
2.2029 1.0849 1.0849 1.0909 0.6201 0.6201 0.6076 0.6076 0.3727 0.2985
0.2985 0.1067 0.1421
free energy = -0.796937242802E+03 energy without entropy= -0.796844721390E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 15) ---------------------------------------
POTLOK: cpu time 0.0620: real time 0.0620
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 124.2717: real time 124.2871
CHARGE: cpu time 2.2412: real time 2.2415
MIXING: cpu time 0.0184: real time 0.0184
--------------------------------------------
LOOP: cpu time 126.6003: real time 126.6160
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.2015369E+00 (-0.5154658E-02)
number of electron 519.0000006 magnetization
augmentation part 5.5185882 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7109
2.2101 1.1497 1.1497 0.9065 0.7529 0.7529 0.6147 0.6147 0.5665 0.3900
0.2982 0.2982 0.1067 0.1421
free energy = -0.796735705886E+03 energy without entropy= -0.796682812971E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 16) ---------------------------------------
POTLOK: cpu time 0.1955: real time 0.1955
SETDIJ: cpu time 0.0118: real time 0.0118
EDDAV: cpu time 133.4568: real time 133.4729
CHARGE: cpu time 0.5580: real time 0.5582
MIXING: cpu time 0.0050: real time 0.0050
--------------------------------------------
LOOP: cpu time 134.2271: real time 134.2434
eigenvalue-minimisations : 3388
total energy-change (2. order) : 0.1909472E+00 (-0.2011599E-05)
number of electron 519.0000004 magnetization
augmentation part 5.4638268 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6912
2.1768 1.2166 1.2166 0.9569 0.8047 0.8047 0.6061 0.6061 0.4541 0.4312
0.2983 0.2983 0.1067 0.1421 0.2496
free energy = -0.796544758672E+03 energy without entropy= -0.796475562385E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 17) ---------------------------------------
POTLOK: cpu time 0.0688: real time 0.0688
SETDIJ: cpu time 0.0127: real time 0.0127
EDDAV: cpu time 132.4612: real time 132.4755
CHARGE: cpu time 0.6048: real time 0.6048
MIXING: cpu time 0.0050: real time 0.0050
--------------------------------------------
LOOP: cpu time 133.1524: real time 133.1668
eigenvalue-minimisations : 3332
total energy-change (2. order) : 0.2518636E-01 (-0.7925240E-02)
number of electron 518.9999997 magnetization
augmentation part 5.2842857 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6720
2.1594 1.2625 1.2625 0.8844 0.6573 0.6573 0.6448 0.6448 0.5681 0.3910
0.3910 0.3836 0.2983 0.2983 0.1067 0.1421
free energy = -0.796519572309E+03 energy without entropy= -0.796348985796E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 18) ---------------------------------------
POTLOK: cpu time 0.0622: real time 0.0622
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 124.7623: real time 124.7870
CHARGE: cpu time 0.7138: real time 0.7138
MIXING: cpu time 0.0046: real time 0.0046
--------------------------------------------
LOOP: cpu time 125.5497: real time 125.5745
eigenvalue-minimisations : 3052
total energy-change (2. order) :-0.1904397E+00 (-0.5392205E-01)
number of electron 519.0000006 magnetization
augmentation part 5.5230204 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6966
1.9690 1.9690 1.0870 0.8763 0.8763 0.5943 0.5943 0.6621 0.6621 0.5998
0.3996 0.3996 0.2978 0.2978 0.1067 0.1421 0.3086
free energy = -0.796710012044E+03 energy without entropy= -0.796667306575E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 19) ---------------------------------------
POTLOK: cpu time 0.0678: real time 0.0678
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 138.6090: real time 138.6252
CHARGE: cpu time 0.6595: real time 0.6596
MIXING: cpu time 0.0054: real time 0.0054
--------------------------------------------
LOOP: cpu time 139.3483: real time 139.3646
eigenvalue-minimisations : 3276
total energy-change (2. order) :-0.3741162E-02 (-0.6729583E-03)
number of electron 519.0000006 magnetization
augmentation part 5.5191339 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7485
2.1516 1.7968 1.2902 1.2902 1.0245 0.8983 0.8983 0.6183 0.6183 0.4498
0.4498 0.3875 0.3875 0.1067 0.3674 0.1421 0.2982 0.2982
free energy = -0.796713753205E+03 energy without entropy= -0.796684234031E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 20) ---------------------------------------
POTLOK: cpu time 0.0674: real time 0.0675
SETDIJ: cpu time 0.0089: real time 0.0089
EDDAV: cpu time 170.6550: real time 170.6766
CHARGE: cpu time 0.6078: real time 0.6078
MIXING: cpu time 0.0053: real time 0.0053
--------------------------------------------
LOOP: cpu time 171.3445: real time 171.3662
eigenvalue-minimisations : 4368
total energy-change (2. order) : 0.7932915E-01 (-0.8074229E-03)
number of electron 519.0000007 magnetization
augmentation part 5.5419266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7634
2.3338 1.9028 1.9028 1.0229 0.8133 0.8133 0.8438 0.6313 0.6313 0.6413
0.5294 0.4264 0.4264 0.4169 0.2981 0.2981 0.1067 0.1421 0.3234
free energy = -0.796634424050E+03 energy without entropy= -0.796657421605E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 21) ---------------------------------------
POTLOK: cpu time 0.0713: real time 0.0714
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 149.1865: real time 149.2037
CHARGE: cpu time 0.6060: real time 0.6060
MIXING: cpu time 0.0060: real time 0.0060
--------------------------------------------
LOOP: cpu time 149.8764: real time 149.8937
eigenvalue-minimisations : 3584
total energy-change (2. order) : 0.1151690E+00 (-0.8378873E-03)
number of electron 519.0000006 magnetization
augmentation part 5.4967778 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7536
2.3205 2.3205 1.3134 1.3134 1.0200 0.7079 0.7079 0.5865 0.5865 0.6355
0.6355 0.5337 0.3866 0.3866 0.4357 0.2981 0.2981 0.1067 0.1421 0.3372
free energy = -0.796519255082E+03 energy without entropy= -0.796498024732E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 22) ---------------------------------------
POTLOK: cpu time 0.0651: real time 0.0651
SETDIJ: cpu time 0.0071: real time 0.0071
EDDAV: cpu time 127.2046: real time 127.2217
CHARGE: cpu time 0.6965: real time 0.6965
MIXING: cpu time 0.0057: real time 0.0057
--------------------------------------------
LOOP: cpu time 127.9790: real time 127.9962
eigenvalue-minimisations : 3248
total energy-change (2. order) : 0.2228603E-01 (-0.7184023E-02)
number of electron 519.0000002 magnetization
augmentation part 5.3142510 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7228
2.3356 2.3356 1.2666 1.2666 0.9072 0.9072 0.7120 0.7120 0.5879 0.5879
0.5622 0.5622 0.3743 0.3743 0.1067 0.1421 0.2981 0.2981 0.4056 0.3290
0.1070
free energy = -0.796496969048E+03 energy without entropy= -0.796379349289E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 23) ---------------------------------------
POTLOK: cpu time 0.0718: real time 0.0718
SETDIJ: cpu time 0.0065: real time 0.0065
EDDAV: cpu time 122.7632: real time 122.7775
CHARGE: cpu time 0.6208: real time 0.6208
MIXING: cpu time 0.0085: real time 0.0085
--------------------------------------------
LOOP: cpu time 123.4708: real time 123.4851
eigenvalue-minimisations : 3108
total energy-change (2. order) :-0.1607097E-02 (-0.1014699E-02)
number of electron 519.0000002 magnetization
augmentation part 5.3752175 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7332
2.3215 2.3215 1.3269 1.3269 1.0432 0.7549 0.7549 0.7216 0.7216 0.6011
0.6011 0.5969 0.4021 0.4021 0.1067 0.1421 0.2979 0.2979 0.3768 0.3768
0.3506 0.2856
free energy = -0.796498576146E+03 energy without entropy= -0.796409002611E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 24) ---------------------------------------
POTLOK: cpu time 0.0784: real time 0.0784
SETDIJ: cpu time 0.0076: real time 0.0076
EDDAV: cpu time 171.6557: real time 171.6786
CHARGE: cpu time 0.6077: real time 0.6077
MIXING: cpu time 0.0064: real time 0.0064
--------------------------------------------
LOOP: cpu time 172.3557: real time 172.3788
eigenvalue-minimisations : 4312
total energy-change (2. order) :-0.1324924E-01 (-0.3499947E-02)
number of electron 518.9999998 magnetization
augmentation part 5.2234617 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7566
2.4967 1.9642 1.9642 1.0088 1.0088 0.8791 0.8791 0.9258 0.9258 0.5996
0.5996 0.5927 0.5927 0.3991 0.3991 0.1067 0.1421 0.2980 0.2980 0.3850
0.3850 0.3529 0.1996
free energy = -0.796511825390E+03 energy without entropy= -0.796350762270E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 25) ---------------------------------------
POTLOK: cpu time 0.0634: real time 0.0634
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 121.3112: real time 121.3290
CHARGE: cpu time 2.9578: real time 2.9582
MIXING: cpu time 0.0263: real time 0.0263
--------------------------------------------
LOOP: cpu time 124.3655: real time 124.3838
eigenvalue-minimisations : 3136
total energy-change (2. order) :-0.2484497E-01 (-0.3068970E-01)
number of electron 519.0000006 magnetization
augmentation part 5.5217068 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7677
2.5356 2.0972 2.0972 1.1587 1.1587 0.9026 0.9026 0.9047 0.6840 0.6840
0.5798 0.5798 0.5662 0.5662 0.3985 0.3985 0.1067 0.1421 0.2980 0.2980
0.4105 0.4105 0.3449 0.1987
free energy = -0.796536670364E+03 energy without entropy= -0.796530549435E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 26) ---------------------------------------
POTLOK: cpu time 0.1895: real time 0.1897
SETDIJ: cpu time 0.0113: real time 0.0113
EDDAV: cpu time 144.8343: real time 144.8495
CHARGE: cpu time 3.1142: real time 3.1144
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 148.1562: real time 148.1718
eigenvalue-minimisations : 3136
total energy-change (2. order) : 0.3099250E-01 (-0.1733887E-01)
number of electron 518.9999998 magnetization
augmentation part 5.2605251 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8073
2.6820 2.6820 2.1852 0.9198 0.9198 1.1363 1.1363 0.9872 0.9872 0.6065
0.6065 0.6958 0.6958 0.3942 0.3942 0.1067 0.1421 0.2980 0.2980 0.4239
0.4239 0.4828 0.4427 0.3412 0.1951
free energy = -0.796505677861E+03 energy without entropy= -0.796362854662E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 27) ---------------------------------------
POTLOK: cpu time 0.0641: real time 0.0641
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 138.0721: real time 138.0889
CHARGE: cpu time 0.6041: real time 0.6041
MIXING: cpu time 0.0071: real time 0.0070
--------------------------------------------
LOOP: cpu time 138.7540: real time 138.7709
eigenvalue-minimisations : 3164
total energy-change (2. order) :-0.1135395E-01 (-0.1243787E-01)
number of electron 519.0000004 magnetization
augmentation part 5.4709710 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7972
2.5929 2.5929 1.5280 1.5280 1.2918 0.9479 0.9479 1.0310 1.0310 0.8107
0.6050 0.6050 0.6599 0.6599 0.5368 0.3939 0.3939 0.1067 0.1421 0.2980
0.2980 0.3974 0.3974 0.3990 0.3379 0.1945
free energy = -0.796517031812E+03 energy without entropy= -0.796471046600E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 28) ---------------------------------------
POTLOK: cpu time 0.0728: real time 0.0729
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 117.0216: real time 117.0436
CHARGE: cpu time 0.6850: real time 0.6853
MIXING: cpu time 0.0512: real time 0.0512
--------------------------------------------
LOOP: cpu time 117.8374: real time 117.8597
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.1433131E-01 (-0.1960837E-02)
number of electron 519.0000002 magnetization
augmentation part 5.3891024 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7987
2.9408 2.5739 1.6089 1.6089 0.9393 0.9393 1.0942 1.0942 1.0554 0.8059
0.6055 0.6055 0.6621 0.6621 0.3948 0.3948 0.1067 0.5227 0.5227 0.1421
0.2980 0.2980 0.3887 0.3887 0.3842 0.3336 0.1945
free energy = -0.796502700497E+03 energy without entropy= -0.796418024376E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 29) ---------------------------------------
POTLOK: cpu time 0.1225: real time 0.1225
SETDIJ: cpu time 0.0084: real time 0.0084
EDDAV: cpu time 134.7046: real time 134.7230
CHARGE: cpu time 0.5998: real time 0.6000
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 135.4429: real time 135.4614
eigenvalue-minimisations : 3164
total energy-change (2. order) :-0.4040209E-02 (-0.2338254E-02)
number of electron 518.9999998 magnetization
augmentation part 5.2795921 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8231
3.3578 2.5843 1.8372 1.8372 0.9484 0.9484 1.1320 1.1320 0.9389 0.9389
0.7064 0.7064 0.6004 0.6004 0.5846 0.5846 0.3956 0.3956 0.1067 0.1421
0.2980 0.2980 0.3702 0.3702 0.3785 0.3294 0.3294 0.1947
free energy = -0.796506740707E+03 energy without entropy= -0.796368060852E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 30) ---------------------------------------
POTLOK: cpu time 0.0762: real time 0.0762
SETDIJ: cpu time 0.0065: real time 0.0065
EDDAV: cpu time 124.4931: real time 124.5101
CHARGE: cpu time 1.5679: real time 1.5679
MIXING: cpu time 0.0083: real time 0.0083
--------------------------------------------
LOOP: cpu time 126.1520: real time 126.1691
eigenvalue-minimisations : 2912
total energy-change (2. order) : 0.3958558E-02 (-0.9730127E-03)
number of electron 519.0000001 magnetization
augmentation part 5.3505787 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8341
3.3748 2.6685 2.0092 2.0092 0.9512 0.9512 1.1606 1.1606 0.7758 0.7758
0.8813 0.8813 0.6016 0.6016 0.6182 0.6182 0.3952 0.3952 0.1067 0.1421
0.2980 0.2980 0.3847 0.3847 0.4267 0.4267 0.3605 0.3356 0.1946
free energy = -0.796502782149E+03 energy without entropy= -0.796395594050E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 31) ---------------------------------------
POTLOK: cpu time 0.0629: real time 0.0629
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 112.9702: real time 112.9830
CHARGE: cpu time 0.6542: real time 0.6543
MIXING: cpu time 0.0086: real time 0.0086
--------------------------------------------
LOOP: cpu time 113.7027: real time 113.7156
eigenvalue-minimisations : 2464
total energy-change (2. order) :-0.8508868E-03 (-0.7378606E-05)
number of electron 519.0000001 magnetization
augmentation part 5.3629344 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8492
3.0842 3.0842 1.8857 1.8857 1.2371 1.2371 0.9477 0.9477 1.0587 1.0587
0.7521 0.7521 0.8103 0.6010 0.6010 0.6576 0.6576 0.3953 0.3953 0.5296
0.1067 0.1421 0.2980 0.2980 0.3867 0.3867 0.4069 0.3386 0.3386 0.1946
free energy = -0.796503633036E+03 energy without entropy= -0.796399890809E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 32) ---------------------------------------
POTLOK: cpu time 0.0629: real time 0.0629
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 114.3767: real time 114.3887
CHARGE: cpu time 3.7455: real time 3.7457
MIXING: cpu time 0.0089: real time 0.0089
--------------------------------------------
LOOP: cpu time 118.2008: real time 118.2129
eigenvalue-minimisations : 2548
total energy-change (2. order) :-0.4016161E-03 (-0.7841953E-05)
number of electron 519.0000001 magnetization
augmentation part 5.3677840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8566
3.2629 3.2629 2.0810 1.3899 1.3899 1.4021 0.9470 0.9470 1.0925 1.0925
0.7449 0.7449 0.8479 0.6012 0.6012 0.6638 0.6638 0.6313 0.3952 0.3952
0.1067 0.1421 0.4983 0.2980 0.2980 0.3859 0.3859 0.4085 0.3401 0.3401
0.1946
free energy = -0.796504034652E+03 energy without entropy= -0.796403823374E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 33) ---------------------------------------
POTLOK: cpu time 0.0775: real time 0.0775
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 109.9631: real time 109.9839
CHARGE: cpu time 0.6530: real time 0.6532
MIXING: cpu time 0.0091: real time 0.0091
--------------------------------------------
LOOP: cpu time 110.7096: real time 110.7305
eigenvalue-minimisations : 2520
total energy-change (2. order) :-0.1415111E-03 (-0.4125793E-05)
number of electron 519.0000001 magnetization
augmentation part 5.3664623 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8680
3.3655 3.3655 1.9802 1.6019 1.6019 1.5231 0.9523 0.9523 1.0357 1.0357
0.7838 0.7838 0.8717 0.6016 0.6016 0.7687 0.6715 0.6715 0.3953 0.3953
0.1067 0.1421 0.2980 0.2980 0.4943 0.3859 0.3859 0.4345 0.4006 0.3383
0.3383 0.1946
free energy = -0.796504176163E+03 energy without entropy= -0.796403475604E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 34) ---------------------------------------
POTLOK: cpu time 0.0645: real time 0.0645
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 83.4310: real time 83.4453
--------------------------------------------
LOOP: cpu time 83.5039: real time 83.5182
eigenvalue-minimisations : 2212
total energy-change (2. order) : 0.8497525E-05 (-0.1083065E-05)
number of electron 519.0000001 magnetization
augmentation part 5.3664623 magnetization
free energy = -0.796504167665E+03 energy without entropy= -0.796401223256E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
1 -66.1888 2 -66.1904 3 -66.1882 4 -66.3455 5 -66.3441
6 -66.3450 7 -65.6569 8 -65.6568 9 -65.6575 10 -66.5932
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16 -65.8245 17 -65.8241 18 -65.8239 19 -66.0179 20 -66.0178
21 -66.0176 22 -66.9136 23 -66.9129 24 -66.9128 25 -66.0210
26 -67.3341 27 -68.2087 28 -66.7601 29 -66.3877 30 -67.0662
31 -67.8227 32 -68.2207 33 -67.4480 34 -67.4483 35 -67.4446
36 -66.3405 37 -66.3405 38 -66.3407 39 -65.7448 40 -65.7447
41 -65.7453 42 -67.1652 43 -67.1653 44 -67.1669 45 -67.1576
46 -67.1583 47 -67.1577 48 -65.7297 49 -65.7295 50 -65.7293
51 -66.3389 52 -66.3404 53 -66.3380 54 -66.9484 55 -66.9485
56 -66.9482 57 -68.0601 58 -66.9514 59 -67.9650 60 -66.5016
61 -67.5270 62 -67.5631 63 -67.3944 64 -67.5432 65 -87.4302
66 -87.4282 67 -87.4350 68 -87.9851 69 -87.9854 70 -87.9859
71 -87.2297 72 -87.2302 73 -87.2304 74 -88.2636 75 -88.2644
76 -88.2662 77 -88.4980 78 -88.4976 79 -88.4983 80 -87.3128
81 -87.3134 82 -87.3126 83 -87.8032 84 -87.8047 85 -87.8036
86 -88.4677 87 -88.4688 88 -88.4676 89 -88.8917 90 -88.8906
91 -88.8903 92 -87.9169 93 -87.9165 94 -87.9168 95 -87.4950
96 -87.4953 97 -87.4953 98 -88.7407 99 -88.7406 100 -88.7410
101 -88.6096 102 -88.6100 103 -88.6097 104 -87.4764 105 -87.4761
106 -87.4761 107 -87.9909 108 -87.9911 109 -87.9908 110 -88.3739
111 -88.3741 112 -88.3740 113 -73.2807
E-fermi : 2.7994 XC(G=0): -7.5118 alpha+bet : -9.1424
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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167 -2.5532 2.00000
168 -2.2702 2.00000
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170 -2.1417 2.00000
171 -2.0661 2.00000
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186 -1.5838 2.00000
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188 -1.5444 2.00000
189 -1.4045 2.00000
190 -1.4041 2.00000
191 -1.3890 2.00000
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193 -1.3533 2.00000
194 -1.2938 2.00000
195 -1.2463 2.00000
196 -1.2117 2.00000
197 -1.2116 2.00000
198 -1.0514 2.00000
199 -1.0511 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 3.6152: real time 3.6161
FORLOC: cpu time 0.0396: real time 0.0396
FORNL : cpu time 20.9507: real time 20.9547
STRESS: cpu time 131.3855: real time 131.4049
FORCOR: cpu time 0.2000: real time 0.2000
FORHAR: cpu time 0.0894: real time 0.0894
MIXING: cpu time 0.0308: real time 0.0308
OFIELD: cpu time 0.0002: real time 0.0002
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.63181 500.63181 500.63181
Ewald 188796.73207188806.49441************ 0.95498 3.86916 3.85507
Hartree195174.56551195183.56390************ 0.75961 3.79588 3.18478
E(xc) -2069.99470 -2069.99055 -2064.80433 -0.00013 -0.00057 0.00003
Local ************************380251.94222 -1.74241 -7.67231 -6.99180
n-local 806.43502 806.39200 897.26398 0.03807 -0.00199 0.02173
augment -164.54489 -164.54642 -178.62458 -0.01872 0.00010 0.00038
Kinetic 8162.66719 8162.34676 7662.58115 -0.32024 0.01376 -0.08031
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 39.5642733 39.0498975 -158.3013539 -0.3288412 0.0040204 -0.0101248
in kB 33.8157697 33.3761303 -135.3009086 -0.2810621 0.0034363 -0.0086537
external PRESSURE = -22.7030029 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1874.54
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.146E+00 0.155E+00 -.109E+03 -.260E-12 0.386E-12 -.136E-11 0.153E+00 -.147E+00 0.116E+03 -.372E-02 -.438E-02 -.702E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.03642 2.52468 32.53334 -6.311397 2.644463 -2.872861
2.02332 4.23326 32.53339 0.851669 -6.724760 -2.858248
-0.98723 6.02984 32.53304 5.443600 4.140558 -2.864347
-0.97568 2.33127 26.04128 -2.509741 0.722464 -0.610989
2.16044 4.38348 26.04116 0.630052 -2.535259 -0.611420
-1.18484 6.07345 26.04124 1.880546 1.811947 -0.609798
-0.95460 2.29423 19.85810 -3.333667 0.367121 -3.279214
2.18211 4.42026 19.85821 1.349773 -3.069218 -3.281296
-1.22752 6.07380 19.85821 1.983635 2.704524 -3.281754
-0.96393 2.32788 13.57673 -2.619067 0.094514 -4.357781
2.15748 4.39555 13.57675 1.227426 -2.326139 -4.358576
-1.19367 6.06500 13.57671 1.391271 2.221896 -4.359085
2.57544 0.35152 29.23902 2.464636 -2.488825 -1.118440
5.79104 2.05460 29.23906 0.922806 3.376971 -1.117275
2.70859 3.98813 29.23895 -3.395976 -0.896248 -1.117052
2.47017 0.32909 22.94390 2.323286 -2.612682 -2.143463
5.86327 1.97469 22.94384 1.100606 3.319446 -2.141829
2.74157 4.09032 22.94382 -3.426107 -0.707394 -2.144170
2.49637 0.32288 16.76804 0.765503 -2.528824 -4.804754
5.85545 2.00058 16.76803 1.808574 1.925596 -4.805809
2.72314 4.07076 16.76803 -2.576282 0.599399 -4.803758
2.53289 0.37145 10.19428 3.964690 -3.057499 -0.192374
-1.58814 2.00780 10.19427 0.665662 4.963741 -0.193637
2.74694 4.01487 10.19437 -4.633413 -1.907573 -0.194581
7.38289 -0.00060 27.26410 0.006444 0.008288 0.272311
7.38324 0.00003 20.38700 0.004905 -0.000707 12.668060
-0.00001 -0.00013 13.93296 0.004349 0.006860 4.831744
0.00023 0.00011 6.71649 -0.001077 -0.001104 7.524200
-0.00048 -0.00038 30.85575 0.000419 -0.000974 6.373386
7.38311 -0.00017 23.72108 0.006159 0.004990 6.512712
0.00010 -0.00003 17.16898 -0.003882 0.005262 11.112315
-0.00009 -0.00011 10.50799 0.002641 0.003326 3.730074
4.91020 0.40283 30.73893 -2.791166 -0.079636 3.033089
-2.80413 4.05077 30.73895 1.466929 -2.376571 3.031696
1.58570 1.94058 30.73834 1.330707 2.456240 3.035249
4.95449 0.34723 24.39246 -1.797174 -0.995480 2.587169
-2.77801 4.11713 24.39241 1.761433 -1.060060 2.587427
1.51522 1.92991 24.39248 0.034317 2.052006 2.587024
4.97964 0.36051 18.21165 -1.734497 -0.870126 0.720766
-2.80207 4.13199 18.21159 1.621284 -1.064488 0.724096
1.51428 1.90159 18.21161 0.110084 1.933824 0.722228
4.88637 0.34774 11.86320 -0.953627 -0.455497 -0.916608
-2.74445 4.05789 11.86316 0.873134 -0.601979 -0.917398
1.54987 1.98882 11.86318 0.076825 1.047782 -0.915088
-2.17041 4.44214 27.53734 0.321475 -2.375155 3.032373
0.93003 2.29386 27.53712 1.892032 1.454753 3.033408
4.93220 -0.34151 27.53736 -2.218542 0.910101 3.033016
-2.18701 4.50100 21.31417 0.232122 -2.175593 1.598689
0.88709 2.24970 21.31416 1.769430 1.288759 1.598051
4.99146 -0.35660 21.31426 -2.000699 0.886622 1.598644
-2.14492 4.45363 15.05288 -0.495815 -1.374689 0.490155
0.90724 2.31015 15.05301 1.434607 0.252078 0.490323
4.92957 -0.36936 15.05294 -0.945491 1.116336 0.491801
-2.04151 4.35185 8.57181 -0.585213 0.803189 1.355957
0.94347 2.45014 8.57171 -0.400690 -0.905293 1.359049
1.09798 5.98613 8.57182 0.987368 0.105193 1.355721
0.00005 0.00003 28.83787 0.000786 0.002019 -4.394568
-0.00007 0.00002 21.84702 0.002870 -0.000048 -6.297900
-3.69167 6.39375 15.32592 0.000944 0.010618 -5.992181
7.38321 -0.00007 8.41408 -0.001192 -0.000447 -7.541517
0.00014 0.00019 32.54489 -0.003536 -0.002022 -4.338852
0.00004 0.00005 25.19775 -0.000011 -0.000029 -3.973090
-3.69174 6.39397 18.63635 0.006171 0.005439 -10.782672
-0.00025 -0.00042 11.95920 0.002603 0.006447 -1.667136
1.65213 5.73662 32.58095 0.433047 6.124709 0.256996
-2.10195 4.95677 32.58086 -5.563713 -2.730151 0.262881
0.45008 2.09604 32.58351 5.142267 -3.449215 0.279168
2.09463 6.10712 25.94641 0.614874 0.278157 0.685238
-2.64453 5.15448 25.94633 -0.549866 0.394291 0.685181
0.55007 1.52673 25.94627 -0.065939 -0.673684 0.683571
2.25585 6.12966 19.56376 -6.012022 -1.282332 0.683707
-2.74464 5.28286 19.56362 4.110812 -4.562093 0.686865
0.48896 1.37573 19.56369 1.892904 5.841419 0.682970
2.18071 6.06367 13.11742 -1.267093 -0.686194 0.921119
-2.65009 5.25064 13.11741 1.232781 -0.747788 0.924329
0.46958 1.47388 13.11744 0.030294 1.434432 0.924415
4.22699 4.65157 29.18976 0.688885 2.535995 -2.084652
1.24162 1.33511 29.18984 -2.536642 -0.678921 -2.095547
5.60648 0.40758 29.18980 1.854109 -1.854072 -2.085214
4.20314 4.98174 22.77551 1.252068 -2.432681 -0.159498
0.96739 1.14918 22.77551 1.479555 2.299260 -0.157276
5.90442 0.26319 22.77559 -2.736142 0.133004 -0.159611
4.15608 5.01624 16.35345 1.481638 -6.192284 0.823272
0.96099 1.09136 16.35343 4.618523 4.369802 0.823369
5.95758 0.28661 16.35369 -6.093258 1.814184 0.823799
4.18111 4.71856 9.89659 2.197348 2.263123 -1.093297
1.20641 1.26174 9.89663 -3.059730 0.767876 -1.091884
5.68750 0.41389 9.89656 0.861862 -3.032980 -1.092823
5.47555 2.44271 31.02330 -0.201898 -0.509805 -0.503004
2.53033 3.52015 31.02300 0.539028 0.078326 -0.504629
3.06914 0.43144 31.02307 -0.335283 0.431020 -0.502805
5.25907 2.24011 24.56446 -1.248236 1.330448 0.146859
2.81375 3.43442 24.56433 -0.528879 -1.745073 0.149558
3.00214 0.71961 24.56442 1.777325 0.415554 0.148665
5.22762 2.20100 18.35292 -1.174898 1.782739 1.542032
2.86336 3.42685 18.35294 -0.957984 -1.910010 1.541290
2.98381 0.76642 18.35292 2.134836 0.126517 1.541204
5.32151 2.26867 11.94009 -2.388514 0.834971 1.000613
2.75775 3.47420 11.94007 0.473136 -2.482304 1.001160
2.99562 0.65122 11.94008 1.920615 1.650241 1.001394
-0.69107 5.77028 27.78359 1.550512 -1.633880 -1.376220
-0.95997 2.91044 27.78356 0.637619 2.161133 -1.374341
1.65119 4.10746 27.78347 -2.187349 -0.524011 -1.375551
-0.70327 5.63500 21.45399 1.764718 0.041989 0.729571
-0.83677 2.96758 21.45400 -0.919150 1.507267 0.727241
1.54008 4.18563 21.45400 -0.845519 -1.549975 0.728486
-0.73630 5.66026 15.20699 2.851441 -0.811088 1.611349
-0.84222 2.92645 15.20694 -0.723917 2.875288 1.611999
1.57845 4.20150 15.20701 -2.126815 -2.060375 1.611071
-0.59538 5.58998 8.76179 -0.912641 -0.772939 1.635885
-0.85164 3.08354 8.76181 1.123939 -0.403142 1.637681
1.44708 4.11477 8.76180 -0.212856 1.174908 1.636265
0.52999 1.78341 38.03540 -0.001302 -0.000107 -0.124064
-----------------------------------------------------------------------------------
total drift: 0.003227 0.003229 0.019481
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -796.5041676654 eV
energy without entropy= -796.4012232565 energy(sigma->0) = -796.46985286
d Force = 0.7878816E+01[-0.401E+02, 0.558E+02] d Energy = 0.7198368E+01 0.680E+00
d Force =-0.1196074E+04[-0.141E+04,-0.986E+03] d Ewald =-0.1205694E+04 0.962E+01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2804: real time 0.2804
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -7.198368 1 .order -7.878816 -55.820291 40.062658
(g-gl).g = 0.719E+02 g.g = 0.781E+02 gl.gl = 0.912E+02
g(Force) = 0.781E+02 g(Stress)= 0.000E+00 ortho =-0.109E+01
gamma = 0.78806
trial = 0.72259
opt step = 0.41314 (harmonic = 0.42067) maximal distance =0.20255030
next E = -805.136121 (d E = -15.83032)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0662: real time 0.0662
FEWALD: cpu time 0.0050: real time 0.0050
ORTHCH: cpu time 15.3739: real time 15.3769
LOOP+: cpu time 4858.8662: real time 4859.5007
--------------------------------------- Iteration 8( 1) ---------------------------------------
POTLOK: cpu time 0.0803: real time 0.0803
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 110.0236: real time 110.0355
CHARGE: cpu time 0.6080: real time 0.6080
MIXING: cpu time 0.0022: real time 0.0022
--------------------------------------------
LOOP: cpu time 110.7209: real time 110.7329
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.4743769E+01 (-0.1703334E+03)
number of electron 518.9999972 magnetization
augmentation part 5.3103187 magnetization
free energy = -0.801247944917E+03 energy without entropy= -0.801164655161E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 2) ---------------------------------------
POTLOK: cpu time 0.0656: real time 0.0656
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 148.0773: real time 148.0977
CHARGE: cpu time 0.6889: real time 0.6891
MIXING: cpu time 0.0021: real time 0.0021
--------------------------------------------
LOOP: cpu time 148.8406: real time 148.8612
eigenvalue-minimisations : 3388
total energy-change (2. order) :-0.7533528E+01 (-0.9104982E+01)
number of electron 518.9999937 magnetization
augmentation part 4.2653373 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1579
0.1579
free energy = -0.808781472586E+03 energy without entropy= -0.808777697305E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 3) ---------------------------------------
POTLOK: cpu time 0.0659: real time 0.0659
SETDIJ: cpu time 0.0065: real time 0.0065
EDDAV: cpu time 136.3466: real time 136.3740
CHARGE: cpu time 0.6462: real time 0.6462
MIXING: cpu time 0.0018: real time 0.0018
--------------------------------------------
LOOP: cpu time 137.0670: real time 137.0945
eigenvalue-minimisations : 3304
total energy-change (2. order) : 0.4985112E+00 (-0.2345369E+02)
number of electron 518.9999980 magnetization
augmentation part 5.8763906 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3995
0.6855 0.1136
free energy = -0.808282961378E+03 energy without entropy= -0.808269590825E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 4) ---------------------------------------
POTLOK: cpu time 0.0734: real time 0.0734
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 133.1995: real time 133.2175
CHARGE: cpu time 3.8670: real time 3.8672
MIXING: cpu time 0.0098: real time 0.0098
--------------------------------------------
LOOP: cpu time 137.1563: real time 137.1746
eigenvalue-minimisations : 3248
total energy-change (2. order) : 0.1249648E+01 (-0.6860701E+00)
number of electron 518.9999982 magnetization
augmentation part 5.5109578 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3974
0.1192 0.5365 0.5365
free energy = -0.807033312959E+03 energy without entropy= -0.807048919726E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 5) ---------------------------------------
POTLOK: cpu time 0.1805: real time 0.1805
SETDIJ: cpu time 0.0109: real time 0.0109
EDDAV: cpu time 134.9561: real time 134.9762
CHARGE: cpu time 0.7895: real time 0.7897
MIXING: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 135.9403: real time 135.9606
eigenvalue-minimisations : 3388
total energy-change (2. order) :-0.1555002E+01 (-0.4069704E+01)
number of electron 518.9999970 magnetization
augmentation part 5.8165386 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4666
0.8235 0.8235 0.1204 0.0991
free energy = -0.808588315353E+03 energy without entropy= -0.808660120224E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 6) ---------------------------------------
POTLOK: cpu time 0.0703: real time 0.0703
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 161.4663: real time 161.4891
CHARGE: cpu time 0.6055: real time 0.6056
MIXING: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 162.1521: real time 162.1750
eigenvalue-minimisations : 3948
total energy-change (2. order) : 0.2608191E+01 (-0.2688023E+01)
number of electron 518.9999978 magnetization
augmentation part 5.5562411 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5885
1.1672 1.1672 0.3876 0.1186 0.1018
free energy = -0.805980124682E+03 energy without entropy= -0.805983808147E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 7) ---------------------------------------
POTLOK: cpu time 0.2538: real time 0.2539
SETDIJ: cpu time 0.0163: real time 0.0163
EDDAV: cpu time 143.0923: real time 143.1067
CHARGE: cpu time 0.6019: real time 0.6019
MIXING: cpu time 0.0023: real time 0.0023
--------------------------------------------
LOOP: cpu time 143.9666: real time 143.9811
eigenvalue-minimisations : 3360
total energy-change (2. order) : 0.1030965E+01 (-0.2931103E+00)
number of electron 518.9999978 magnetization
augmentation part 5.5117102 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6187
1.3025 1.3025 0.4425 0.4425 0.1190 0.1030
free energy = -0.804949159307E+03 energy without entropy= -0.804876756032E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 8) ---------------------------------------
POTLOK: cpu time 0.0658: real time 0.0658
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 135.0267: real time 135.0451
CHARGE: cpu time 0.6462: real time 0.6464
MIXING: cpu time 0.0029: real time 0.0029
--------------------------------------------
LOOP: cpu time 135.7482: real time 135.7669
eigenvalue-minimisations : 3276
total energy-change (2. order) :-0.2502046E+01 (-0.3950662E+01)
number of electron 518.9999934 magnetization
augmentation part 3.9328555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5753
1.3683 1.3683 0.4962 0.4962 0.1161 0.1015 0.0807
free energy = -0.807451205796E+03 energy without entropy= -0.807437269414E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 9) ---------------------------------------
POTLOK: cpu time 0.0646: real time 0.0646
SETDIJ: cpu time 0.0072: real time 0.0072
EDDAV: cpu time 156.5963: real time 156.6141
CHARGE: cpu time 0.6041: real time 0.6041
MIXING: cpu time 0.0037: real time 0.0037
--------------------------------------------
LOOP: cpu time 157.2760: real time 157.2938
eigenvalue-minimisations : 3304
total energy-change (2. order) : 0.2580648E+01 (-0.1059945E+01)
number of electron 518.9999957 magnetization
augmentation part 4.9116250 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5800
1.4301 1.4301 0.5649 0.5649 0.3054 0.1041 0.1205 0.1205
free energy = -0.804870557989E+03 energy without entropy= -0.804702732680E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 10) ---------------------------------------
POTLOK: cpu time 0.0710: real time 0.0710
SETDIJ: cpu time 0.0116: real time 0.0116
EDDAV: cpu time 131.3142: real time 131.3333
CHARGE: cpu time 0.7684: real time 0.7684
MIXING: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 132.1684: real time 132.1875
eigenvalue-minimisations : 3388
total energy-change (2. order) :-0.4817670E+00 (-0.2922165E+00)
number of electron 518.9999952 magnetization
augmentation part 4.2894175 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5959
1.5230 1.5230 0.6638 0.6638 0.3292 0.3292 0.1045 0.1132 0.1132
free energy = -0.805352324974E+03 energy without entropy= -0.805187119743E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 11) ---------------------------------------
POTLOK: cpu time 0.0720: real time 0.0720
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 132.7253: real time 132.7404
CHARGE: cpu time 0.7042: real time 0.7043
MIXING: cpu time 0.0029: real time 0.0029
--------------------------------------------
LOOP: cpu time 133.5113: real time 133.5264
eigenvalue-minimisations : 3332
total energy-change (2. order) : 0.6271681E+00 (-0.1194724E+01)
number of electron 518.9999981 magnetization
augmentation part 5.4340019 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5819
1.8397 1.2462 0.6739 0.6739 0.3756 0.3392 0.3392 0.1044 0.1137 0.1137
free energy = -0.804725156863E+03 energy without entropy= -0.804766837266E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 12) ---------------------------------------
POTLOK: cpu time 0.0688: real time 0.0689
SETDIJ: cpu time 0.0065: real time 0.0065
EDDAV: cpu time 174.0774: real time 174.1010
CHARGE: cpu time 3.7938: real time 3.7946
MIXING: cpu time 0.0164: real time 0.0164
--------------------------------------------
LOOP: cpu time 177.9629: real time 177.9874
eigenvalue-minimisations : 3780
total energy-change (2. order) :-0.2374524E+00 (-0.4241345E+00)
number of electron 518.9999952 magnetization
augmentation part 4.6299527 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6226
2.1502 1.0574 0.9316 0.9316 0.6455 0.3132 0.3132 0.1750 0.1044 0.1134
0.1134
free energy = -0.804962609297E+03 energy without entropy= -0.804733320995E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 13) ---------------------------------------
POTLOK: cpu time 0.1769: real time 0.1769
SETDIJ: cpu time 0.0119: real time 0.0119
EDDAV: cpu time 128.6480: real time 128.6645
CHARGE: cpu time 0.5936: real time 0.5936
MIXING: cpu time 0.0039: real time 0.0039
--------------------------------------------
LOOP: cpu time 129.4343: real time 129.4508
eigenvalue-minimisations : 3472
total energy-change (2. order) : 0.2944555E+00 (-0.3544417E+00)
number of electron 518.9999975 magnetization
augmentation part 5.4029014 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6072
2.2013 1.0479 1.0479 0.7283 0.7283 0.3740 0.3740 0.2587 0.1954 0.1044
0.1134 0.1134
free energy = -0.804668153788E+03 energy without entropy= -0.804624002315E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 14) ---------------------------------------
POTLOK: cpu time 0.0640: real time 0.0640
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 155.9220: real time 155.9419
CHARGE: cpu time 0.7576: real time 0.7577
MIXING: cpu time 0.0041: real time 0.0041
--------------------------------------------
LOOP: cpu time 156.7545: real time 156.7744
eigenvalue-minimisations : 3332
total energy-change (2. order) : 0.2987448E-02 (-0.3779361E-02)
number of electron 518.9999970 magnetization
augmentation part 5.2173028 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6672
2.3374 1.3078 1.3078 0.8553 0.6597 0.6597 0.3802 0.3802 0.2680 0.1866
0.1044 0.1134 0.1134
free energy = -0.804665166341E+03 energy without entropy= -0.804508654806E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 15) ---------------------------------------
POTLOK: cpu time 0.0667: real time 0.0667
SETDIJ: cpu time 0.0064: real time 0.0064
EDDAV: cpu time 164.9531: real time 164.9739
CHARGE: cpu time 3.9630: real time 3.9632
MIXING: cpu time 0.0191: real time 0.0191
--------------------------------------------
LOOP: cpu time 169.0083: real time 169.0293
eigenvalue-minimisations : 4060
total energy-change (2. order) : 0.7529641E-02 (-0.2114452E-02)
number of electron 518.9999971 magnetization
augmentation part 5.2284193 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6980
2.3786 1.4781 1.4781 0.8704 0.6626 0.6626 0.6793 0.3869 0.3869 0.2708
0.1860 0.1134 0.1134 0.1044
free energy = -0.804657636700E+03 energy without entropy= -0.804500481106E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 16) ---------------------------------------
POTLOK: cpu time 0.1852: real time 0.1854
SETDIJ: cpu time 0.0122: real time 0.0122
EDDAV: cpu time 144.5950: real time 144.6139
CHARGE: cpu time 0.6075: real time 0.6075
MIXING: cpu time 0.0052: real time 0.0052
--------------------------------------------
LOOP: cpu time 145.4051: real time 145.4242
eigenvalue-minimisations : 3136
total energy-change (2. order) :-0.7140971E-03 (-0.6758186E-03)
number of electron 518.9999974 magnetization
augmentation part 5.3120470 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7013
2.3626 1.5556 1.5556 0.9170 0.6610 0.6610 0.6312 0.6312 0.3776 0.3776
0.2721 0.1860 0.1134 0.1134 0.1044
free energy = -0.804658350797E+03 energy without entropy= -0.804542159997E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 17) ---------------------------------------
POTLOK: cpu time 0.0742: real time 0.0742
SETDIJ: cpu time 0.0070: real time 0.0070
EDDAV: cpu time 132.8168: real time 132.8334
CHARGE: cpu time 0.5959: real time 0.5960
MIXING: cpu time 0.0046: real time 0.0046
--------------------------------------------
LOOP: cpu time 133.4986: real time 133.5153
eigenvalue-minimisations : 3444
total energy-change (2. order) :-0.1883264E-02 (-0.7378929E-04)
number of electron 518.9999974 magnetization
augmentation part 5.3264499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7419
2.2678 1.7641 1.7641 0.9833 0.8899 0.8899 0.6513 0.6513 0.4464 0.3864
0.3864 0.2716 0.1860 0.1134 0.1134 0.1044
free energy = -0.804660234061E+03 energy without entropy= -0.804552795846E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 18) ---------------------------------------
POTLOK: cpu time 0.0639: real time 0.0639
SETDIJ: cpu time 0.0080: real time 0.0080
EDDAV: cpu time 145.0932: real time 145.1134
CHARGE: cpu time 0.6092: real time 0.6092
MIXING: cpu time 0.0059: real time 0.0059
--------------------------------------------
LOOP: cpu time 145.7803: real time 145.8005
eigenvalue-minimisations : 3332
total energy-change (2. order) : 0.2189655E-02 (-0.3869104E-04)
number of electron 518.9999973 magnetization
augmentation part 5.2955488 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7747
2.4306 1.8879 1.8879 1.0176 0.9779 0.9779 0.7407 0.6487 0.6487 0.4006
0.3810 0.3810 0.2716 0.1860 0.1134 0.1134 0.1044
free energy = -0.804658044406E+03 energy without entropy= -0.804533462395E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 19) ---------------------------------------
POTLOK: cpu time 0.1170: real time 0.1170
SETDIJ: cpu time 0.0299: real time 0.0299
EDDAV: cpu time 141.7303: real time 141.7509
CHARGE: cpu time 0.7225: real time 0.7225
MIXING: cpu time 0.0051: real time 0.0051
--------------------------------------------
LOOP: cpu time 142.6048: real time 142.6255
eigenvalue-minimisations : 3332
total energy-change (2. order) :-0.6153399E-03 (-0.4013068E-04)
number of electron 518.9999972 magnetization
augmentation part 5.2615499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7769
2.5474 1.8646 1.8646 1.0801 1.0801 1.0085 0.6529 0.6529 0.6522 0.6522
0.3816 0.3816 0.3771 0.2716 0.1860 0.1134 0.1134 0.1044
free energy = -0.804658659746E+03 energy without entropy= -0.804514991184E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 20) ---------------------------------------
POTLOK: cpu time 0.0777: real time 0.0778
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 115.2234: real time 115.2390
CHARGE: cpu time 0.7445: real time 0.7446
MIXING: cpu time 0.0054: real time 0.0054
--------------------------------------------
LOOP: cpu time 116.0575: real time 116.0733
eigenvalue-minimisations : 2884
total energy-change (2. order) : 0.1830189E-04 (-0.1839404E-04)
number of electron 518.9999973 magnetization
augmentation part 5.2920137 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8015
2.4147 2.0935 2.0935 1.1235 1.1235 1.0693 0.7545 0.7545 0.6539 0.6539
0.5587 0.3817 0.3817 0.3828 0.2716 0.1860 0.1134 0.1134 0.1044
free energy = -0.804658641444E+03 energy without entropy= -0.804530276336E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 21) ---------------------------------------
POTLOK: cpu time 0.0642: real time 0.0642
SETDIJ: cpu time 0.0080: real time 0.0080
EDDAV: cpu time 112.3778: real time 112.3925
CHARGE: cpu time 0.6930: real time 0.6930
MIXING: cpu time 0.0058: real time 0.0058
--------------------------------------------
LOOP: cpu time 113.1489: real time 113.1635
eigenvalue-minimisations : 2380
total energy-change (2. order) :-0.8837649E-04 (-0.3292520E-05)
number of electron 518.9999973 magnetization
augmentation part 5.2851263 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8421
2.4202 2.4202 2.1060 1.3041 1.3041 0.9159 0.9159 0.8565 0.8565 0.6507
0.6507 0.5036 0.3830 0.3830 0.3835 0.2716 0.1860 0.1134 0.1134 0.1044
free energy = -0.804658729821E+03 energy without entropy= -0.804527709366E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 22) ---------------------------------------
POTLOK: cpu time 0.0757: real time 0.0757
SETDIJ: cpu time 0.0065: real time 0.0065
EDDAV: cpu time 91.9951: real time 92.0049
CHARGE: cpu time 0.6130: real time 0.6131
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 92.6973: real time 92.7071
eigenvalue-minimisations : 2268
total energy-change (2. order) :-0.1737870E-03 (-0.3186692E-05)
number of electron 518.9999972 magnetization
augmentation part 5.2777328 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8411
2.5310 2.5310 2.1017 1.3759 1.3759 0.9275 0.9275 0.8671 0.8671 0.6497
0.6497 0.4612 0.4612 0.3819 0.3819 0.3847 0.2716 0.1134 0.1134 0.1044
0.1860
free energy = -0.804658903608E+03 energy without entropy= -0.804523583367E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 23) ---------------------------------------
POTLOK: cpu time 0.0705: real time 0.0705
SETDIJ: cpu time 0.0071: real time 0.0072
EDDAV: cpu time 108.8787: real time 108.8935
CHARGE: cpu time 0.7971: real time 0.7972
MIXING: cpu time 0.0061: real time 0.0061
--------------------------------------------
LOOP: cpu time 109.7595: real time 109.7745
eigenvalue-minimisations : 2212
total energy-change (2. order) :-0.1062625E-03 (-0.1176747E-05)
number of electron 518.9999972 magnetization
augmentation part 5.2772898 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8669
2.6064 2.6064 2.3599 1.4819 1.4819 0.9550 0.9550 0.8720 0.8064 0.8064
0.6493 0.6493 0.5413 0.1134 0.1134 0.1044 0.1860 0.2716 0.3826 0.3826
0.3857 0.3604
free energy = -0.804659009870E+03 energy without entropy= -0.804523302064E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 24) ---------------------------------------
POTLOK: cpu time 0.0633: real time 0.0633
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 95.5478: real time 95.5603
CHARGE: cpu time 0.6089: real time 0.6090
MIXING: cpu time 0.0064: real time 0.0064
--------------------------------------------
LOOP: cpu time 96.2333: real time 96.2458
eigenvalue-minimisations : 2212
total energy-change (2. order) :-0.1250597E-03 (-0.1499596E-05)
number of electron 518.9999972 magnetization
augmentation part 5.2791582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9190
3.0603 3.0603 2.0207 1.6787 1.6787 1.0862 1.0862 1.0478 0.7934 0.7934
0.6504 0.6504 0.7131 0.5278 0.1134 0.1134 0.1044 0.1860 0.2716 0.3827
0.3827 0.3839 0.3519
free energy = -0.804659134930E+03 energy without entropy= -0.804524294050E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 25) ---------------------------------------
POTLOK: cpu time 0.0636: real time 0.0637
SETDIJ: cpu time 0.0071: real time 0.0071
EDDAV: cpu time 109.5277: real time 109.5413
CHARGE: cpu time 0.6943: real time 0.6945
MIXING: cpu time 0.0067: real time 0.0067
--------------------------------------------
LOOP: cpu time 110.2994: real time 110.3133
eigenvalue-minimisations : 2212
total energy-change (2. order) :-0.1375980E-03 (-0.1718078E-05)
number of electron 518.9999973 magnetization
augmentation part 5.2824913 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9457
3.6404 2.7071 2.2839 1.7003 1.7003 1.0594 1.0594 0.9984 0.9984 0.8445
0.8445 0.6502 0.6502 0.7481 0.5222 0.1134 0.1134 0.1044 0.1860 0.2716
0.3827 0.3827 0.3843 0.3509
free energy = -0.804659272528E+03 energy without entropy= -0.804526154640E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 26) ---------------------------------------
POTLOK: cpu time 0.0646: real time 0.0646
SETDIJ: cpu time 0.0071: real time 0.0071
EDDAV: cpu time 108.5222: real time 108.5359
CHARGE: cpu time 0.7602: real time 0.7602
MIXING: cpu time 0.0067: real time 0.0067
--------------------------------------------
LOOP: cpu time 109.3607: real time 109.3744
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.6410476E-04 (-0.5328755E-06)
number of electron 518.9999972 magnetization
augmentation part 5.2800260 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9870
4.3622 2.6083 2.6083 1.7526 1.7526 1.1671 1.1671 1.0130 1.0130 0.8243
0.8243 0.8190 0.6504 0.6504 0.6545 0.1134 0.1134 0.1044 0.5181 0.1860
0.2716 0.3827 0.3827 0.3843 0.3504
free energy = -0.804659336633E+03 energy without entropy= -0.804524986377E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 27) ---------------------------------------
POTLOK: cpu time 0.0633: real time 0.0633
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 90.3803: real time 90.3921
CHARGE: cpu time 0.6070: real time 0.6070
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 91.0644: real time 91.0763
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.4488323E-04 (-0.3974027E-06)
number of electron 518.9999972 magnetization
augmentation part 5.2802611 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0137
5.0913 2.7248 2.6097 1.7917 1.7917 1.2969 1.2969 0.9773 0.9773 0.9568
0.8170 0.8170 0.6505 0.6505 0.7038 0.1044 0.1134 0.1134 0.5237 0.1860
0.2716 0.3828 0.3828 0.3862 0.3888 0.3507
free energy = -0.804659381516E+03 energy without entropy= -0.804525081006E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 28) ---------------------------------------
POTLOK: cpu time 0.0641: real time 0.0641
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 84.2179: real time 84.2290
CHARGE: cpu time 0.7152: real time 0.7152
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 85.0113: real time 85.0224
eigenvalue-minimisations : 1820
total energy-change (2. order) :-0.1534981E-04 (-0.1264102E-06)
number of electron 518.9999972 magnetization
augmentation part 5.2811166 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0328
5.6207 2.6320 2.6320 1.8189 1.8189 1.2936 1.2936 1.0223 1.0223 1.0766
0.8077 0.8077 0.6505 0.6505 0.7837 0.7837 0.1044 0.1134 0.1134 0.5178
0.1860 0.2716 0.3827 0.3827 0.3842 0.3502 0.3650
free energy = -0.804659396866E+03 energy without entropy= -0.804525518616E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 29) ---------------------------------------
POTLOK: cpu time 0.0794: real time 0.0794
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 87.3469: real time 87.3613
CHARGE: cpu time 0.6063: real time 0.6064
MIXING: cpu time 0.0077: real time 0.0077
--------------------------------------------
LOOP: cpu time 88.0471: real time 88.0615
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1179199E-04 (-0.8085233E-07)
number of electron 518.9999973 magnetization
augmentation part 5.2815906 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0883
6.2305 2.8235 2.8235 2.0385 1.6366 1.6366 1.2124 1.2124 1.2431 0.9284
0.9284 0.9011 0.8412 0.8412 0.6505 0.6505 0.7028 0.1044 0.1134 0.1134
0.5196 0.1860 0.2716 0.3827 0.3827 0.3842 0.3505 0.3617
free energy = -0.804659408658E+03 energy without entropy= -0.804525803612E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 30) ---------------------------------------
POTLOK: cpu time 0.0755: real time 0.0755
SETDIJ: cpu time 0.0070: real time 0.0070
EDDAV: cpu time 93.1022: real time 93.1133
--------------------------------------------
LOOP: cpu time 93.1902: real time 93.2013
eigenvalue-minimisations : 1820
total energy-change (2. order) :-0.8975832E-05 (-0.7538662E-07)
number of electron 518.9999973 magnetization
augmentation part 5.2815906 magnetization
free energy = -0.804659417634E+03 energy without entropy= -0.804525570992E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
1 -65.6502 2 -65.6517 3 -65.6496 4 -66.7865 5 -66.7855
6 -66.7861 7 -66.4110 8 -66.4108 9 -66.4114 10 -66.7118
11 -66.7113 12 -66.7115 13 -67.0450 14 -67.0453 15 -67.0450
16 -66.4962 17 -66.4958 18 -66.4956 19 -66.5809 20 -66.5808
21 -66.5807 22 -66.6381 23 -66.6377 24 -66.6376 25 -65.8700
26 -67.3607 27 -67.9604 28 -66.6473 29 -66.8802 30 -66.8748
31 -67.7770 32 -67.8596 33 -67.1585 34 -67.1588 35 -67.1548
36 -66.7621 37 -66.7619 38 -66.7621 39 -66.3379 40 -66.3377
41 -66.3380 42 -67.0398 43 -67.0398 44 -67.0406 45 -67.1981
46 -67.1982 47 -67.1981 48 -66.3227 49 -66.3226 50 -66.3226
51 -66.6549 52 -66.6559 53 -66.6543 54 -66.5888 55 -66.5890
56 -66.5887 57 -67.9583 58 -67.4728 59 -67.5624 60 -66.5308
61 -68.0109 62 -67.8619 63 -67.5881 64 -66.9016 65 -87.3352
66 -87.3335 67 -87.3404 68 -88.2918 69 -88.2920 70 -88.2921
71 -87.7458 72 -87.7461 73 -87.7462 74 -88.1960 75 -88.1963
76 -88.1973 77 -88.4874 78 -88.4855 79 -88.4872 80 -87.8276
81 -87.8280 82 -87.8276 83 -88.0185 84 -88.0193 85 -88.0188
86 -88.3352 87 -88.3358 88 -88.3351 89 -88.4099 90 -88.4091
91 -88.4088 92 -88.5547 93 -88.5545 94 -88.5547 95 -88.2715
96 -88.2717 97 -88.2718 98 -88.6414 99 -88.6413 100 -88.6415
101 -88.8363 102 -88.8367 103 -88.8366 104 -88.2633 105 -88.2631
106 -88.2631 107 -88.4980 108 -88.4982 109 -88.4980 110 -87.9553
111 -87.9555 112 -87.9554 113 -73.0660
E-fermi : 3.0185 XC(G=0): -7.5573 alpha+bet : -9.1424
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.9816 2.00000
2 -19.4801 2.00000
3 -18.9392 2.00000
4 -18.3724 2.00000
5 -18.0503 2.00000
6 -17.4535 2.00000
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235 0.2526 2.00000
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240 0.7586 2.00000
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243 1.0541 2.00000
244 1.1302 2.00000
245 1.1309 2.00000
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248 1.4701 2.00000
249 1.5586 2.00000
250 1.5864 2.00000
251 1.5874 2.00000
252 1.6478 2.00000
253 1.8325 2.00000
254 1.9362 2.00000
255 2.0999 2.00000
256 2.9067 1.80186
257 2.9131 1.76955
258 2.9133 1.76834
259 3.0223 0.96850
260 3.0228 0.96377
261 3.0376 0.83914
262 3.0986 0.37860
263 3.1976 -0.02112
264 3.2010 -0.02688
265 3.7677 -0.00000
266 3.7678 -0.00000
267 4.0920 -0.00000
268 4.3092 -0.00000
269 4.5322 -0.00000
270 4.5326 -0.00000
271 4.8716 -0.00000
272 4.8721 -0.00000
273 4.9707 -0.00000
274 4.9713 -0.00000
275 4.9812 -0.00000
276 5.0550 -0.00000
277 5.1147 -0.00000
278 5.1149 -0.00000
279 5.1286 -0.00000
280 5.2203 -0.00000
281 5.2205 -0.00000
282 5.3007 -0.00000
283 5.3007 -0.00000
284 5.4076 -0.00000
285 5.4163 -0.00000
286 5.4165 -0.00000
287 5.5196 -0.00000
288 5.5735 -0.00000
289 5.5736 -0.00000
290 5.6146 -0.00000
291 5.6614 -0.00000
292 5.6642 -0.00000
293 5.6643 -0.00000
294 5.7792 -0.00000
295 5.7798 -0.00000
296 5.7997 -0.00000
297 5.8562 -0.00000
298 5.8563 -0.00000
299 6.0856 -0.00000
300 6.0859 -0.00000
301 6.2067 -0.00000
302 6.2760 -0.00000
303 6.3412 -0.00000
304 6.3414 -0.00000
305 6.3420 -0.00000
306 6.4848 -0.00000
307 6.4967 -0.00000
308 6.4968 -0.00000
309 6.5450 -0.00000
310 6.5452 -0.00000
311 6.5857 -0.00000
312 6.7616 -0.00000
313 6.7616 -0.00000
314 6.8863 -0.00000
315 6.9611 -0.00000
316 7.0929 -0.00000
317 7.0935 -0.00000
318 7.1537 -0.00000
319 7.1539 -0.00000
320 7.2324 -0.00000
321 7.3024 -0.00000
322 7.3994 -0.00000
323 7.4737 -0.00000
324 7.4740 -0.00000
325 7.5375 -0.00000
326 7.5381 -0.00000
327 7.5404 -0.00000
328 7.6820 -0.00000
329 7.7081 -0.00000
330 7.7088 -0.00000
331 7.8082 -0.00000
332 7.8084 -0.00000
333 7.9292 -0.00000
334 7.9297 -0.00000
335 7.9808 -0.00000
336 8.0612 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -19.9709 2.00000
2 -19.4681 2.00000
3 -18.9224 2.00000
4 -18.3509 2.00000
5 -18.0292 2.00000
6 -17.3641 2.00000
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31 -14.0670 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.9540: real time 0.9540
FORLOC: cpu time 0.0380: real time 0.0380
FORNL : cpu time 17.2661: real time 17.2668
STRESS: cpu time 124.0890: real time 124.0966
FORCOR: cpu time 0.1176: real time 0.1177
FORHAR: cpu time 0.0768: real time 0.0768
MIXING: cpu time 0.0088: real time 0.0088
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.63181 500.63181 500.63181
Ewald 188320.57694188329.21971************ 0.92029 3.87662 3.46543
Hartree194866.39430194874.19123************ 0.72802 3.56956 2.78591
E(xc) -2062.95042 -2062.94661 -2057.46022 0.00158 0.00017 0.00077
Local ************************379844.67870 -1.69429 -7.46416 -6.21209
n-local 790.69223 790.66411 898.38180 0.02408 -0.00521 0.01292
augment -165.07767 -165.07799 -179.20362 -0.01506 0.00188 0.00180
Kinetic 8140.85529 8140.58059 7589.35128 -0.30978 0.01773 -0.08483
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.9807268 -8.4306970 -177.4976625 -0.3451621 -0.0033964 -0.0300924
in kB -6.8211646 -7.2057562 -151.7080834 -0.2950117 -0.0029029 -0.0257201
external PRESSURE = -55.2450014 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1874.54
direct lattice vectors reciprocal lattice vectors
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-3.691645000 6.394116700 0.000000000 0.000000000 0.156393767 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.748E+02 0.110E+03 -.255E+03 0.671E+02 -.110E+03 0.253E+03 0.896E+01 0.637E+00 0.324E+01 -.184E-05 0.162E-05 0.166E-02
-.577E+02 -.120E+03 -.255E+03 0.620E+02 0.113E+03 0.253E+03 -.503E+01 0.744E+01 0.324E+01 -.398E-06 -.204E-05 0.166E-02
0.133E+03 0.986E+01 -.255E+03 -.129E+03 -.293E+01 0.253E+03 -.393E+01 -.808E+01 0.324E+01 0.238E-05 0.120E-05 0.166E-02
-.657E+02 0.121E+03 0.461E+03 0.595E+02 -.121E+03 -.462E+03 0.700E+01 -.926E+00 0.214E+01 0.461E-05 -.988E-05 0.161E-02
-.723E+02 -.118E+03 0.461E+03 0.754E+02 0.112E+03 -.462E+03 -.270E+01 0.652E+01 0.214E+01 0.653E-05 0.959E-05 0.162E-02
0.138E+03 -.382E+01 0.461E+03 -.135E+03 0.922E+01 -.462E+03 -.429E+01 -.560E+01 0.214E+01 -.108E-04 0.174E-05 0.161E-02
-.594E+02 0.773E+02 0.112E+04 0.528E+02 -.768E+02 -.112E+04 0.747E+01 0.141E+01 0.851E+00 0.122E-03 -.614E-03 0.607E-03
-.372E+02 -.901E+02 0.112E+04 0.401E+02 0.842E+02 -.112E+04 -.496E+01 0.577E+01 0.854E+00 0.477E-03 0.401E-03 0.607E-03
0.966E+02 0.128E+02 0.112E+04 -.930E+02 -.732E+01 -.112E+04 -.251E+01 -.718E+01 0.853E+00 -.588E-03 0.217E-03 0.610E-03
0.290E+02 -.130E+02 -.109E+04 -.249E+02 0.175E+02 0.110E+04 -.507E+01 -.406E+01 -.824E+01 0.225E-03 0.590E-04 0.244E-02
-.335E+01 0.314E+02 -.109E+04 -.264E+01 -.300E+02 0.110E+04 0.605E+01 -.235E+01 -.825E+01 -.174E-03 0.129E-03 0.243E-02
-.259E+02 -.185E+02 -.109E+04 0.277E+02 0.126E+02 0.110E+04 -.973E+00 0.642E+01 -.825E+01 -.639E-04 -.197E-03 0.243E-02
0.635E+02 -.541E+02 -.487E+03 -.629E+02 0.535E+02 0.485E+03 -.248E+01 0.269E+01 0.119E+01 -.360E-05 0.436E-05 0.166E-02
0.151E+02 0.820E+02 -.487E+03 -.148E+02 -.812E+02 0.485E+03 -.108E+01 -.349E+01 0.120E+01 -.214E-05 -.606E-05 0.166E-02
-.786E+02 -.279E+02 -.487E+03 0.777E+02 0.277E+02 0.485E+03 0.357E+01 0.807E+00 0.119E+01 0.555E-05 0.150E-05 0.166E-02
0.681E+02 -.658E+02 0.199E+03 -.681E+02 0.636E+02 -.201E+03 -.191E+01 0.443E+01 0.206E+01 -.636E-05 -.221E-05 0.161E-02
0.230E+02 0.919E+02 0.199E+03 -.210E+02 -.908E+02 -.201E+03 -.288E+01 -.387E+01 0.206E+01 0.453E-05 -.607E-05 0.161E-02
-.911E+02 -.261E+02 0.199E+03 0.891E+02 0.271E+02 -.201E+03 0.479E+01 -.564E+00 0.206E+01 0.745E-06 0.807E-05 0.161E-02
0.394E+02 -.441E+02 0.880E+03 -.421E+02 0.449E+02 -.881E+03 0.270E+00 0.752E+00 0.147E+01 -.587E-04 0.462E-04 0.128E-02
0.185E+02 0.562E+02 0.880E+03 -.178E+02 -.589E+02 -.881E+03 -.782E+00 -.141E+00 0.147E+01 -.949E-05 -.763E-04 0.129E-02
-.579E+02 -.121E+02 0.880E+03 0.599E+02 0.141E+02 -.881E+03 0.513E+00 -.607E+00 0.146E+01 0.692E-04 0.279E-04 0.128E-02
-.572E+02 0.263E+02 -.806E+03 0.591E+02 -.264E+02 0.807E+03 0.608E+00 -.149E+01 -.226E+01 0.111E-04 -.187E-04 0.170E-02
0.585E+01 -.627E+02 -.806E+03 -.666E+01 0.644E+02 0.807E+03 0.985E+00 0.127E+01 -.226E+01 0.113E-04 0.185E-04 0.170E-02
0.514E+02 0.364E+02 -.806E+03 -.524E+02 -.379E+02 0.807E+03 -.159E+01 0.220E+00 -.225E+01 -.224E-04 -.242E-05 0.170E-02
-.914E+02 0.271E+02 -.146E+03 0.892E+02 -.279E+02 0.144E+03 0.483E+01 0.417E+00 0.229E+01 -.125E-05 -.159E-05 0.164E-02
0.223E+02 -.927E+02 -.146E+03 -.204E+02 0.913E+02 0.144E+03 -.278E+01 0.398E+01 0.229E+01 0.249E-05 -.589E-06 0.164E-02
0.691E+02 0.656E+02 -.146E+03 -.688E+02 -.633E+02 0.144E+03 -.206E+01 -.439E+01 0.229E+01 -.110E-05 0.131E-05 0.164E-02
-.837E+02 0.204E+02 0.543E+03 0.830E+02 -.224E+02 -.543E+03 0.388E+01 0.117E+01 0.100E+01 0.999E-05 -.136E-04 0.161E-02
0.242E+02 -.826E+02 0.543E+03 -.221E+02 0.830E+02 -.543E+03 -.295E+01 0.277E+01 0.100E+01 0.710E-05 0.153E-04 0.161E-02
0.595E+02 0.622E+02 0.543E+03 -.609E+02 -.606E+02 -.543E+03 -.928E+00 -.394E+01 0.101E+01 -.171E-04 -.234E-05 0.161E-02
-.628E+01 -.883E+01 0.119E+04 0.101E+02 0.765E+01 -.119E+04 -.398E+01 0.380E+00 0.192E+01 0.293E-03 0.563E-04 -.130E-02
0.108E+02 -.103E+01 0.119E+04 -.117E+02 0.497E+01 -.119E+04 0.166E+01 -.364E+01 0.192E+01 -.205E-03 0.236E-03 -.130E-02
-.451E+01 0.987E+01 0.119E+04 0.155E+01 -.126E+02 -.119E+04 0.232E+01 0.326E+01 0.192E+01 -.114E-03 -.294E-03 -.129E-02
-.595E+00 -.724E+00 -.763E+03 0.620E+00 0.737E+00 0.764E+03 -.260E-01 -.156E-01 -.125E+01 0.133E-04 0.603E-04 -.398E-02
-----------------------------------------------------------------------------------------------
-.104E+00 0.116E+00 -.880E+02 0.357E-13 -.561E-12 -.159E-11 0.106E+00 -.110E+00 0.878E+02 0.843E-04 0.185E-03 0.185E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.10426 2.55778 32.51226 -0.416556 0.680338 -1.392557
2.02860 4.15799 32.51232 -0.381266 -0.675169 -1.391951
-0.92458 6.07202 32.51209 0.795254 0.018844 -1.396399
-1.01416 2.35540 26.01924 -1.783688 0.572259 -0.148817
2.15880 4.33810 26.01913 0.397425 -1.829557 -0.150890
-1.14471 6.09471 26.01921 1.388459 1.258202 -0.149765
-0.99786 2.32078 19.83206 -2.417514 0.320921 -1.923893
2.18074 4.36953 19.83215 0.931479 -2.255086 -1.924981
-1.18289 6.09796 19.83215 1.486897 1.934222 -1.925552
-1.01684 2.34228 13.55928 -1.856049 0.461567 -2.180205
2.17144 4.34239 13.55931 0.529310 -1.844472 -2.181702
-1.15476 6.10362 13.55925 1.328727 1.377022 -2.180645
2.62729 0.33514 29.22649 1.146023 -1.419844 -0.575213
5.77932 2.10768 29.22652 0.657207 1.701894 -0.573869
2.66839 3.95133 29.22644 -1.807710 -0.285268 -0.574786
2.51558 0.30160 22.91725 1.684012 -1.748631 -1.029018
5.86436 2.02777 22.91722 0.671538 2.334095 -1.028567
2.69505 4.06473 22.91719 -2.358809 -0.586033 -1.029627
2.53221 0.29848 16.73961 0.913052 -1.774121 -2.678856
5.85868 2.04380 16.73959 1.080090 1.677846 -2.679427
2.68403 4.05187 16.73962 -1.996425 0.094987 -2.678887
2.58131 0.29708 10.20821 1.586435 -0.993033 0.097618
-1.54794 2.08692 10.20820 0.066603 1.871488 0.096668
2.65829 4.01010 10.20827 -1.656875 -0.879950 0.097205
7.38299 -0.00043 27.30357 0.002715 0.002750 0.173548
7.38317 0.00005 20.47791 0.003935 -0.001080 4.336701
0.00006 -0.00000 13.94581 0.001275 0.001591 0.971257
0.00021 0.00010 6.77848 -0.001367 -0.000997 8.436636
-0.00038 -0.00029 30.95819 0.000334 0.000099 6.361999
7.38312 -0.00013 23.81116 0.003192 0.002619 1.121636
0.00002 0.00004 17.22628 -0.000177 0.000541 3.491182
-0.00003 -0.00007 10.52936 0.001587 0.002283 2.384412
4.89906 0.31025 30.79171 -1.312638 0.849344 0.748538
-2.71836 4.08740 30.79174 -0.076650 -1.562044 0.748257
1.51099 1.99648 30.79110 1.394429 0.713343 0.753621
4.91211 0.25050 24.38780 -1.141791 0.516817 1.620424
-2.67303 4.12879 24.38776 0.123196 -1.249625 1.620195
1.45261 2.01498 24.38781 1.018459 0.728392 1.621463
4.93001 0.26511 18.19927 -1.053279 0.621280 0.463567
-2.69463 4.13677 18.19924 -0.011069 -1.223874 0.464968
1.45642 1.99220 18.19922 1.064231 0.600795 0.463592
4.86039 0.27855 11.85973 -0.813077 0.395753 -0.747190
-2.67153 4.06999 11.85970 0.064383 -0.905277 -0.747788
1.50280 2.04572 11.85971 0.749238 0.508131 -0.746362
-2.22854 4.36888 27.53662 0.951984 -1.081161 1.701547
1.02246 2.27997 27.53647 0.459052 1.361910 1.702169
4.89783 -0.25453 27.53664 -1.413570 -0.283817 1.701819
-2.24388 4.40807 21.30086 1.095712 -0.706249 1.056169
0.99601 2.24691 21.30088 0.064815 1.302867 1.054858
4.93941 -0.26088 21.30092 -1.161151 -0.596383 1.056554
-2.21188 4.37640 15.05000 0.788360 -0.445764 0.214710
1.00757 2.29067 15.05007 -0.009343 0.904749 0.215693
4.89613 -0.27273 15.05004 -0.782476 -0.461217 0.215658
-2.10397 4.38122 8.47725 0.298102 0.026911 1.805209
0.94929 2.38133 8.47715 -0.170071 0.249672 1.804298
1.15465 6.02555 8.47726 -0.126447 -0.270870 1.804879
0.00008 0.00012 28.77963 -0.001503 -0.003088 -2.369957
-0.00002 0.00000 21.85669 0.000354 0.000195 -3.464551
-3.69159 6.39383 15.27694 -0.000599 0.003846 -0.044938
7.38321 -0.00003 8.44344 -0.001373 -0.003506 -9.712129
0.00011 0.00017 32.39317 -0.003286 -0.003574 -4.914666
0.00003 0.00002 25.22377 0.000062 0.000527 -2.760555
-3.69158 6.39398 18.59462 -0.000273 0.003584 -4.567434
-0.00015 -0.00022 11.91864 -0.001291 -0.001408 0.549864
1.68576 5.82038 32.62417 0.333702 0.441550 -0.215148
-2.19135 4.94401 32.62407 -0.564854 0.055976 -0.212692
0.50579 2.02494 32.62637 0.231893 -0.515793 -0.205840
2.05208 6.02609 25.90124 0.909876 1.342653 1.458943
-2.55309 5.15816 25.90119 -1.617391 0.117248 1.458419
0.50117 1.60407 25.90115 0.706504 -1.460644 1.456522
2.20706 6.05100 19.55059 -2.100355 0.380824 1.168648
-2.65215 5.27996 19.55045 0.717589 -2.009174 1.172079
0.44520 1.45728 19.55052 1.379908 1.627683 1.169403
2.10627 5.99183 13.15398 0.925758 0.870830 0.333014
-2.55062 5.22215 13.15398 -1.213167 0.370066 0.334925
0.44450 1.57424 13.15402 0.286050 -1.237382 0.335337
4.20472 4.60815 29.17682 0.963186 2.183277 -1.009593
1.29026 1.33750 29.17688 -2.366682 -0.258950 -1.015411
5.58005 0.44859 29.17684 1.409720 -1.920920 -1.008775
4.16009 4.89862 22.74043 1.221935 0.172166 1.066392
1.06090 1.15345 22.74042 -0.760692 0.972869 1.067428
5.85396 0.34204 22.74050 -0.462644 -1.144241 1.066481
4.12582 4.90480 16.36240 0.816576 -1.018550 0.769799
1.07263 1.12083 16.36237 0.475118 1.212480 0.771652
5.87623 0.36858 16.36259 -1.286996 -0.196273 0.770467
4.19009 4.67401 9.92617 0.881342 1.837540 -0.902568
1.24048 1.29176 9.92620 -2.032414 -0.156632 -0.902338
5.64442 0.42839 9.92616 1.151371 -1.681501 -0.902382
5.47404 2.38022 31.04086 -0.915803 0.444833 -0.636421
2.58517 3.55017 31.04065 0.070242 -1.018446 -0.638413
3.01585 0.46385 31.04071 0.845716 0.573278 -0.637177
5.28654 2.15609 24.59122 -1.902149 2.029898 -0.423784
2.87277 3.50023 24.59114 -0.807820 -2.661703 -0.422620
2.91564 0.73781 24.59120 2.710423 0.632719 -0.422758
5.26729 2.12178 18.38415 -1.851969 2.162748 0.491218
2.91213 3.50079 18.38415 -0.947706 -2.685965 0.491509
2.89541 0.77166 18.38415 2.801317 0.524181 0.490922
5.33961 2.19859 11.97998 -2.472661 1.531912 0.208800
2.80940 3.52492 11.97996 -0.089524 -2.905488 0.209208
2.92589 0.67058 11.97996 2.565430 1.375397 0.209476
-0.76622 5.74382 27.78523 2.455580 -1.614949 -1.224236
-0.89948 2.85861 27.78521 0.169502 2.934952 -1.222912
1.66582 4.18578 27.78513 -2.624443 -1.318738 -1.224028
-0.79351 5.62664 21.47740 2.677350 -0.450086 0.180296
-0.78440 2.89361 21.47741 -0.949274 2.545003 0.178564
1.57795 4.26798 21.47741 -1.728028 -2.094555 0.179292
-0.81326 5.64531 15.25122 3.144308 -0.841992 0.198693
-0.79077 2.86725 15.25118 -0.843869 3.145615 0.199522
1.60398 4.27565 15.25123 -2.301018 -2.300532 0.198976
-0.60721 5.60309 8.71668 -0.121064 -0.805010 1.539718
-0.85711 3.06674 8.71669 0.756695 0.297423 1.540930
1.46436 4.11846 8.71668 -0.636712 0.506039 1.540098
0.53002 1.78355 38.03898 -0.001460 -0.002221 -0.115376
-----------------------------------------------------------------------------------
total drift: 0.002918 0.005555 -0.010485
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -804.6594176335 eV
energy without entropy= -804.5255709921 energy(sigma->0) = -804.61480209
d Force = 0.8383806E+01[-0.389E+00, 0.172E+02] d Energy = 0.8155250E+01 0.229E+00
d Force = 0.5664379E+03[ 0.531E+03, 0.602E+03] d Ewald = 0.5668112E+03-0.373E+00
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0732: real time 0.0732
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0595: real time 0.0595
FEWALD: cpu time 0.0037: real time 0.0037
ORTHCH: cpu time 11.0296: real time 11.0307
LOOP+: cpu time 3993.6174: real time 3994.1360
--------------------------------------- Iteration 9( 1) ---------------------------------------
POTLOK: cpu time 0.2135: real time 0.2135
SETDIJ: cpu time 0.0094: real time 0.0094
EDDAV: cpu time 119.9254: real time 119.9389
CHARGE: cpu time 2.7050: real time 2.7059
MIXING: cpu time 0.0021: real time 0.0021
--------------------------------------------
LOOP: cpu time 122.8554: real time 122.8697
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.9122184E+01 (-0.2228967E+03)
number of electron 518.9999955 magnetization
augmentation part 5.9452894 magnetization
free energy = -0.813781593155E+03 energy without entropy= -0.813878416357E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 2) ---------------------------------------
POTLOK: cpu time 0.0621: real time 0.0621
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 123.9257: real time 123.9415
CHARGE: cpu time 0.6415: real time 0.6416
MIXING: cpu time 0.0027: real time 0.0027
--------------------------------------------
LOOP: cpu time 124.6388: real time 124.6548
eigenvalue-minimisations : 3220
total energy-change (2. order) :-0.3860760E+02 (-0.4533082E+02)
number of electron 518.9999904 magnetization
augmentation part 4.5710879 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3713
0.3713
free energy = -0.852389190289E+03 energy without entropy= -0.852398620013E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 3) ---------------------------------------
POTLOK: cpu time 0.0755: real time 0.0755
SETDIJ: cpu time 0.0093: real time 0.0093
EDDAV: cpu time 150.9610: real time 150.9783
CHARGE: cpu time 0.7777: real time 0.7779
MIXING: cpu time 0.0024: real time 0.0024
--------------------------------------------
LOOP: cpu time 151.8259: real time 151.8433
eigenvalue-minimisations : 3584
total energy-change (2. order) : 0.1261043E+02 (-0.3709367E+02)
number of electron 518.9999941 magnetization
augmentation part 6.1480229 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4821
0.7125 0.2518
free energy = -0.839778765275E+03 energy without entropy= -0.839809770158E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 4) ---------------------------------------
POTLOK: cpu time 0.0638: real time 0.0638
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 168.9893: real time 169.0098
CHARGE: cpu time 0.5684: real time 0.5684
MIXING: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 169.6317: real time 169.6522
eigenvalue-minimisations : 4004
total energy-change (2. order) :-0.7114935E+01 (-0.3000194E+02)
number of electron 518.9999958 magnetization
augmentation part 5.6932087 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3916
0.7183 0.2616 0.1949
free energy = -0.846893700009E+03 energy without entropy= -0.846824753670E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 5) ---------------------------------------
POTLOK: cpu time 0.0853: real time 0.0853
SETDIJ: cpu time 0.0142: real time 0.0142
EDDAV: cpu time 160.5705: real time 160.5959
CHARGE: cpu time 3.8623: real time 3.8627
MIXING: cpu time 0.0105: real time 0.0105
--------------------------------------------
LOOP: cpu time 164.5429: real time 164.5686
eigenvalue-minimisations : 3976
total energy-change (2. order) : 0.2380085E+02 (-0.2468520E+02)
number of electron 518.9999951 magnetization
augmentation part 6.0577740 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4078
0.5547 0.5547 0.3737 0.1481
free energy = -0.823092847766E+03 energy without entropy= -0.823058727244E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 6) ---------------------------------------
POTLOK: cpu time 0.1798: real time 0.1798
SETDIJ: cpu time 0.0119: real time 0.0119
EDDAV: cpu time 139.0318: real time 139.0468
CHARGE: cpu time 3.2269: real time 3.2278
MIXING: cpu time 0.0121: real time 0.0121
--------------------------------------------
LOOP: cpu time 142.4626: real time 142.4785
eigenvalue-minimisations : 3360
total energy-change (2. order) : 0.2175125E+01 (-0.1041625E+01)
number of electron 518.9999951 magnetization
augmentation part 5.9726049 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4825
0.7207 0.7207 0.5245 0.2990 0.1476
free energy = -0.820917723020E+03 energy without entropy= -0.820904260953E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 7) ---------------------------------------
POTLOK: cpu time 0.1916: real time 0.1917
SETDIJ: cpu time 0.0164: real time 0.0164
EDDAV: cpu time 142.0352: real time 142.0546
CHARGE: cpu time 0.7587: real time 0.7588
MIXING: cpu time 0.0031: real time 0.0031
--------------------------------------------
LOOP: cpu time 143.0051: real time 143.0246
eigenvalue-minimisations : 3360
total energy-change (2. order) : 0.1034412E+01 (-0.2003466E+00)
number of electron 518.9999949 magnetization
augmentation part 5.8844321 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6130
1.1041 1.1041 0.5067 0.5067 0.3103 0.1462
free energy = -0.819883311226E+03 energy without entropy= -0.819936954462E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 8) ---------------------------------------
POTLOK: cpu time 0.0633: real time 0.0633
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 150.4881: real time 150.5097
CHARGE: cpu time 1.3826: real time 1.3829
MIXING: cpu time 0.0031: real time 0.0031
--------------------------------------------
LOOP: cpu time 151.9440: real time 151.9658
eigenvalue-minimisations : 3724
total energy-change (2. order) :-0.2968025E+01 (-0.4879641E+01)
number of electron 518.9999909 magnetization
augmentation part 4.2179950 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5521
1.1366 1.1366 0.5055 0.5055 0.1456 0.2176 0.2176
free energy = -0.822851335978E+03 energy without entropy= -0.822848741520E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 9) ---------------------------------------
POTLOK: cpu time 0.0662: real time 0.0662
SETDIJ: cpu time 0.0082: real time 0.0082
EDDAV: cpu time 143.5026: real time 143.5210
CHARGE: cpu time 0.6011: real time 0.6011
MIXING: cpu time 0.0026: real time 0.0026
--------------------------------------------
LOOP: cpu time 144.1807: real time 144.1992
eigenvalue-minimisations : 3136
total energy-change (2. order) : 0.3588396E+01 (-0.4697765E+01)
number of electron 518.9999948 magnetization
augmentation part 5.8902211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6236
1.4119 1.4119 0.6010 0.6010 0.3932 0.2853 0.1465 0.1377
free energy = -0.819262940070E+03 energy without entropy= -0.819241334685E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 10) ---------------------------------------
POTLOK: cpu time 0.0658: real time 0.0658
SETDIJ: cpu time 0.0070: real time 0.0070
EDDAV: cpu time 140.3896: real time 140.4092
CHARGE: cpu time 0.6038: real time 0.6038
MIXING: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 141.0694: real time 141.0891
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.2092963E+00 (-0.8569601E-01)
number of electron 518.9999949 magnetization
augmentation part 5.9066159 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7067
2.3613 1.0168 0.7278 0.7278 0.4839 0.4839 0.2650 0.1447 0.1489
free energy = -0.819053643809E+03 energy without entropy= -0.819045841682E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 11) ---------------------------------------
POTLOK: cpu time 0.0786: real time 0.0786
SETDIJ: cpu time 0.0085: real time 0.0085
EDDAV: cpu time 133.3053: real time 133.3418
CHARGE: cpu time 0.8226: real time 0.8228
MIXING: cpu time 0.0144: real time 0.0144
--------------------------------------------
LOOP: cpu time 134.2294: real time 134.2662
eigenvalue-minimisations : 3304
total energy-change (2. order) :-0.1955745E+00 (-0.4623024E-01)
number of electron 518.9999949 magnetization
augmentation part 5.8867329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7006
2.2637 1.0042 0.8065 0.8065 0.5895 0.5895 0.3851 0.2689 0.1482 0.1443
free energy = -0.819249218280E+03 energy without entropy= -0.819188467272E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 12) ---------------------------------------
POTLOK: cpu time 0.1790: real time 0.1790
SETDIJ: cpu time 0.0131: real time 0.0131
EDDAV: cpu time 148.8221: real time 148.8409
CHARGE: cpu time 0.7490: real time 0.7490
MIXING: cpu time 0.0037: real time 0.0037
--------------------------------------------
LOOP: cpu time 149.7668: real time 149.7857
eigenvalue-minimisations : 3388
total energy-change (2. order) :-0.3586093E-01 (-0.5606623E-02)
number of electron 518.9999949 magnetization
augmentation part 5.8869687 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7317
2.2943 0.9613 0.9613 0.9399 0.6830 0.6830 0.5351 0.4305 0.2673 0.1483
0.1444
free energy = -0.819285079209E+03 energy without entropy= -0.819228907628E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 13) ---------------------------------------
POTLOK: cpu time 0.0653: real time 0.0653
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 144.4543: real time 144.4737
CHARGE: cpu time 1.5781: real time 1.5782
MIXING: cpu time 0.0039: real time 0.0039
--------------------------------------------
LOOP: cpu time 146.1081: real time 146.1277
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.7906988E-01 (-0.2082780E-02)
number of electron 518.9999949 magnetization
augmentation part 5.8870905 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7824
2.3626 1.2050 1.2050 0.8984 0.7568 0.7568 0.6193 0.6193 0.4053 0.2676
0.1483 0.1444
free energy = -0.819206009330E+03 energy without entropy= -0.819148967498E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 14) ---------------------------------------
POTLOK: cpu time 0.0643: real time 0.0643
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 144.1640: real time 144.1806
CHARGE: cpu time 0.6070: real time 0.6070
MIXING: cpu time 0.0052: real time 0.0052
--------------------------------------------
LOOP: cpu time 144.8475: real time 144.8641
eigenvalue-minimisations : 3220
total energy-change (2. order) : 0.1358995E+00 (-0.2974374E-02)
number of electron 518.9999949 magnetization
augmentation part 5.8838219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7981
2.2715 1.2654 1.2654 0.9388 0.9388 0.6983 0.6983 0.6647 0.6647 0.4085
0.2675 0.1483 0.1444
free energy = -0.819070109809E+03 energy without entropy= -0.819023878748E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 15) ---------------------------------------
POTLOK: cpu time 0.0846: real time 0.0846
SETDIJ: cpu time 0.0106: real time 0.0106
EDDAV: cpu time 129.0408: real time 129.0548
CHARGE: cpu time 3.9880: real time 3.9883
MIXING: cpu time 0.0192: real time 0.0192
--------------------------------------------
LOOP: cpu time 133.1432: real time 133.1575
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.1307587E+00 ( 0.5038659E-03)
number of electron 518.9999951 magnetization
augmentation part 5.9328269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7657
2.2757 1.2762 1.2762 0.9871 0.9871 0.6863 0.6863 0.6534 0.6534 0.4111
0.1444 0.1483 0.2671 0.2671
free energy = -0.818939351081E+03 energy without entropy= -0.818960431789E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 16) ---------------------------------------
POTLOK: cpu time 0.1895: real time 0.1895
SETDIJ: cpu time 0.0173: real time 0.0173
EDDAV: cpu time 141.3627: real time 141.3819
CHARGE: cpu time 2.8900: real time 2.8902
MIXING: cpu time 0.0046: real time 0.0046
--------------------------------------------
LOOP: cpu time 144.4641: real time 144.4836
eigenvalue-minimisations : 3276
total energy-change (2. order) : 0.6302342E-02 (-0.8806929E-04)
number of electron 518.9999951 magnetization
augmentation part 5.9351938 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7141
2.2881 1.2519 1.2519 0.9894 0.9894 0.6837 0.6837 0.6480 0.6480 0.4111
0.1483 0.1444 0.2671 0.2489 0.0570
free energy = -0.818933048740E+03 energy without entropy= -0.818955805984E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 17) ---------------------------------------
POTLOK: cpu time 0.0629: real time 0.0629
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 108.8621: real time 108.8759
CHARGE: cpu time 0.7156: real time 0.7156
MIXING: cpu time 0.0045: real time 0.0045
--------------------------------------------
LOOP: cpu time 109.6519: real time 109.6657
eigenvalue-minimisations : 2520
total energy-change (2. order) :-0.2383439E-02 (-0.2606530E-05)
number of electron 518.9999951 magnetization
augmentation part 5.9341987 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7888
2.3337 1.4623 1.4623 0.8147 0.9730 0.9730 0.7287 0.7287 0.6758 0.6758
0.5091 0.4090 0.1444 0.1483 0.2676 0.3146
free energy = -0.818935432179E+03 energy without entropy= -0.818957373487E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 18) ---------------------------------------
POTLOK: cpu time 0.0702: real time 0.0702
SETDIJ: cpu time 0.0065: real time 0.0065
EDDAV: cpu time 132.5710: real time 132.5911
CHARGE: cpu time 0.6719: real time 0.6719
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 133.3261: real time 133.3463
eigenvalue-minimisations : 3108
total energy-change (2. order) :-0.7464411E-01 ( 0.1173475E-03)
number of electron 518.9999950 magnetization
augmentation part 5.9060631 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8020
2.4013 1.1807 1.5326 1.5326 1.0060 1.0060 0.7464 0.7464 0.6460 0.6460
0.1444 0.1483 0.4358 0.4358 0.4184 0.2676 0.3395
free energy = -0.819010076293E+03 energy without entropy= -0.818988023618E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 19) ---------------------------------------
POTLOK: cpu time 0.0669: real time 0.0669
SETDIJ: cpu time 0.0082: real time 0.0082
EDDAV: cpu time 153.6674: real time 153.6869
CHARGE: cpu time 0.7420: real time 0.7421
MIXING: cpu time 0.0045: real time 0.0045
--------------------------------------------
LOOP: cpu time 154.4890: real time 154.5086
eigenvalue-minimisations : 3108
total energy-change (2. order) :-0.8533443E-01 (-0.4601920E-03)
number of electron 518.9999949 magnetization
augmentation part 5.8931644 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8332
2.4141 1.5449 1.5832 1.5832 1.0537 1.0537 0.7238 0.7238 0.5966 0.5966
0.6558 0.6558 0.5303 0.1444 0.1483 0.4086 0.2676 0.3126
free energy = -0.819095410727E+03 energy without entropy= -0.819045137712E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 20) ---------------------------------------
POTLOK: cpu time 0.0778: real time 0.0778
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 156.4123: real time 156.4323
CHARGE: cpu time 0.6059: real time 0.6061
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 157.1094: real time 157.1296
eigenvalue-minimisations : 3248
total energy-change (2. order) :-0.1016158E+00 (-0.3716778E-03)
number of electron 518.9999949 magnetization
augmentation part 5.8962867 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8765
2.0241 2.3586 1.4396 1.4396 1.0486 1.0486 1.0498 1.0498 0.7216 0.7216
0.6939 0.6939 0.5379 0.5379 0.1444 0.1483 0.4101 0.2676 0.3179
free energy = -0.819197026494E+03 energy without entropy= -0.819143523683E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 21) ---------------------------------------
POTLOK: cpu time 0.0658: real time 0.0658
SETDIJ: cpu time 0.0080: real time 0.0080
EDDAV: cpu time 113.4308: real time 113.4453
CHARGE: cpu time 0.6445: real time 0.6447
MIXING: cpu time 0.0058: real time 0.0058
--------------------------------------------
LOOP: cpu time 114.1549: real time 114.1697
eigenvalue-minimisations : 3052
total energy-change (2. order) :-0.1574412E+00 (-0.6132939E-03)
number of electron 518.9999949 magnetization
augmentation part 5.9027523 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9214
2.3820 1.6617 1.6617 1.8047 1.8047 1.0732 1.0732 0.8344 0.8344 0.6840
0.6840 0.7505 0.7505 0.5706 0.5706 0.1444 0.1483 0.4098 0.2676 0.3170
free energy = -0.819354467733E+03 energy without entropy= -0.819302064468E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 22) ---------------------------------------
POTLOK: cpu time 0.0724: real time 0.0724
SETDIJ: cpu time 0.0073: real time 0.0073
EDDAV: cpu time 136.8708: real time 136.8909
CHARGE: cpu time 0.7428: real time 0.7429
MIXING: cpu time 0.0060: real time 0.0060
--------------------------------------------
LOOP: cpu time 137.6992: real time 137.7194
eigenvalue-minimisations : 3024
total energy-change (2. order) : 0.1467971E+00 (-0.4413344E-03)
number of electron 518.9999949 magnetization
augmentation part 5.8981350 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8949
1.7675 1.7675 2.3732 1.8244 1.8244 1.0689 1.0689 0.8386 0.8386 0.6858
0.6858 0.7535 0.7535 0.5702 0.5702 0.4098 0.2676 0.1483 0.1444 0.3170
0.1153
free energy = -0.819207670677E+03 energy without entropy= -0.819155104972E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 23) ---------------------------------------
POTLOK: cpu time 0.0674: real time 0.0674
SETDIJ: cpu time 0.0100: real time 0.0100
EDDAV: cpu time 149.7555: real time 149.7729
CHARGE: cpu time 0.6074: real time 0.6074
MIXING: cpu time 0.0061: real time 0.0061
--------------------------------------------
LOOP: cpu time 150.4465: real time 150.4639
eigenvalue-minimisations : 3024
total energy-change (2. order) :-0.4014999E-01 (-0.3381001E-04)
number of electron 518.9999949 magnetization
augmentation part 5.8992870 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9183
2.3876 1.6546 1.4612 1.4612 1.8130 1.8130 1.0754 1.0754 0.8320 0.8320
0.6811 0.6811 0.7723 0.7723 0.1483 0.1444 0.5662 0.5662 0.2676 0.4096
0.4704 0.3167
free energy = -0.819247820664E+03 energy without entropy= -0.819195456524E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 24) ---------------------------------------
POTLOK: cpu time 0.0638: real time 0.0638
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 119.5272: real time 119.5438
CHARGE: cpu time 0.6025: real time 0.6025
MIXING: cpu time 0.0064: real time 0.0064
--------------------------------------------
LOOP: cpu time 120.2066: real time 120.2233
eigenvalue-minimisations : 2912
total energy-change (2. order) :-0.6370233E-01 (-0.8355322E-04)
number of electron 518.9999949 magnetization
augmentation part 5.9013532 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0698
2.7378 2.7378 2.3444 2.2895 2.2895 1.1864 1.1864 1.1400 1.1400 0.8061
0.8061 0.7859 0.7859 0.6668 0.6668 0.5915 0.5915 0.5663 0.1444 0.1483
0.4097 0.2676 0.3168
free energy = -0.819311522993E+03 energy without entropy= -0.819259263708E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 25) ---------------------------------------
POTLOK: cpu time 0.0770: real time 0.0770
SETDIJ: cpu time 0.0065: real time 0.0065
EDDAV: cpu time 121.5243: real time 121.5373
CHARGE: cpu time 0.7295: real time 0.7297
MIXING: cpu time 0.0066: real time 0.0066
--------------------------------------------
LOOP: cpu time 122.3440: real time 122.3572
eigenvalue-minimisations : 2828
total energy-change (2. order) : 0.4944595E+00 ( 0.5072938E-02)
number of electron 518.9999943 magnetization
augmentation part 5.7593427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0279
2.7509 2.7509 2.3412 2.2959 2.2959 1.1920 1.1920 1.1360 1.1360 0.8070
0.8070 0.7879 0.7879 0.6663 0.6663 0.5936 0.5936 0.5668 0.1444 0.1483
0.4097 0.2676 0.3168 0.0149
free energy = -0.818817063529E+03 energy without entropy= -0.818732397918E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 26) ---------------------------------------
POTLOK: cpu time 0.0639: real time 0.0639
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 150.5758: real time 150.5905
CHARGE: cpu time 1.6892: real time 1.6895
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 152.3430: real time 152.3579
eigenvalue-minimisations : 3108
total energy-change (2. order) :-0.6227286E-02 (-0.1069690E-03)
number of electron 518.9999945 magnetization
augmentation part 5.8235703 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9918
2.7655 2.7655 2.3365 2.3097 2.3097 1.1841 1.1841 1.1387 1.1387 0.8076
0.8076 0.7879 0.7879 0.6663 0.6663 0.5942 0.5942 0.5648 0.4097 0.2676
0.1483 0.1444 0.3168 0.0492 0.0492
free energy = -0.818823290815E+03 energy without entropy= -0.818766627876E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 27) ---------------------------------------
POTLOK: cpu time 0.0736: real time 0.0736
SETDIJ: cpu time 0.0105: real time 0.0105
EDDAV: cpu time 124.7107: real time 124.7242
CHARGE: cpu time 0.9180: real time 0.9181
MIXING: cpu time 0.0071: real time 0.0071
--------------------------------------------
LOOP: cpu time 125.7199: real time 125.7334
eigenvalue-minimisations : 3024
total energy-change (2. order) :-0.1018007E-01 (-0.2298295E-02)
number of electron 518.9999937 magnetization
augmentation part 5.5361573 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9554
2.6856 2.6856 2.2400 2.2400 2.2785 1.2326 1.2326 1.1025 1.1025 0.8004
0.8004 0.6690 0.6690 0.7707 0.7707 0.5885 0.5885 0.5849 0.4097 0.2676
0.1444 0.1483 0.3168 0.2284 0.2284 0.0554
free energy = -0.818833470882E+03 energy without entropy= -0.818693579033E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 28) ---------------------------------------
POTLOK: cpu time 0.0631: real time 0.0631
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 140.7381: real time 140.7547
CHARGE: cpu time 0.6091: real time 0.6092
MIXING: cpu time 0.0075: real time 0.0075
--------------------------------------------
LOOP: cpu time 141.4248: real time 141.4414
eigenvalue-minimisations : 3080
total energy-change (2. order) :-0.2190240E+00 (-0.7008945E-01)
number of electron 518.9999949 magnetization
augmentation part 5.9041505 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9988
2.7502 2.7502 2.7847 2.7847 2.2175 1.3740 1.3740 0.5724 0.5724 0.8930
0.8930 0.7878 0.7878 0.7690 0.7690 0.6593 0.6593 0.5780 0.5780 0.5328
0.5328 0.1444 0.1483 0.4097 0.2676 0.3168 0.0602
free energy = -0.819052494886E+03 energy without entropy= -0.819012672581E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 29) ---------------------------------------
POTLOK: cpu time 0.0639: real time 0.0639
SETDIJ: cpu time 0.0076: real time 0.0076
EDDAV: cpu time 130.5352: real time 130.5607
CHARGE: cpu time 0.7491: real time 0.7493
MIXING: cpu time 0.0066: real time 0.0066
--------------------------------------------
LOOP: cpu time 131.3623: real time 131.3880
eigenvalue-minimisations : 2940
total energy-change (2. order) : 0.1735119E+00 (-0.9138627E-01)
number of electron 518.9999933 magnetization
augmentation part 5.4094953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9776
2.6922 2.6922 2.7570 2.7570 2.1816 1.3890 1.3890 0.7162 0.7162 0.8659
0.8659 0.8096 0.8096 0.7345 0.7345 0.6648 0.6648 0.5795 0.5795 0.5143
0.5143 0.1444 0.1483 0.2676 0.3168 0.4096 0.3973 0.0598
free energy = -0.818878983007E+03 energy without entropy= -0.818736618265E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 30) ---------------------------------------
POTLOK: cpu time 0.0634: real time 0.0633
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 145.7211: real time 145.7414
CHARGE: cpu time 0.6049: real time 0.6052
MIXING: cpu time 0.0083: real time 0.0083
--------------------------------------------
LOOP: cpu time 146.4044: real time 146.4250
eigenvalue-minimisations : 3024
total energy-change (2. order) :-0.7087055E-01 (-0.2111816E+00)
number of electron 518.9999950 magnetization
augmentation part 5.9407898 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9854
2.5977 2.5977 2.6447 2.6447 2.2867 1.4418 1.4418 0.9828 0.9828 0.9820
0.9820 0.8000 0.8000 0.5618 0.5618 0.7761 0.6604 0.6604 0.6477 0.6477
0.1444 0.1483 0.5342 0.5342 0.2676 0.4097 0.3168 0.4618 0.0598
free energy = -0.818949853561E+03 energy without entropy= -0.818964901371E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 31) ---------------------------------------
POTLOK: cpu time 0.0629: real time 0.0629
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 128.0532: real time 128.0640
CHARGE: cpu time 0.7112: real time 0.7113
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 128.8420: real time 128.8529
eigenvalue-minimisations : 3024
total energy-change (2. order) : 0.1335079E+00 ( 0.2389421E-02)
number of electron 518.9999940 magnetization
augmentation part 5.6438531 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9610
2.5802 2.5802 2.5562 2.5562 2.3643 1.4310 1.4310 1.0566 1.0566 0.9922
0.9922 0.8044 0.8044 0.5435 0.5435 0.6601 0.6601 0.7006 0.7006 0.6191
0.5554 0.5554 0.1444 0.1483 0.2676 0.4097 0.3168 0.3706 0.3706 0.0598
free energy = -0.818816345661E+03 energy without entropy= -0.818700993170E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 32) ---------------------------------------
POTLOK: cpu time 0.0635: real time 0.0635
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 125.8414: real time 125.8572
CHARGE: cpu time 2.4235: real time 2.4237
MIXING: cpu time 0.0307: real time 0.0307
--------------------------------------------
LOOP: cpu time 128.3657: real time 128.3817
eigenvalue-minimisations : 2968
total energy-change (2. order) :-0.1532873E+00 (-0.1076988E-01)
number of electron 518.9999950 magnetization
augmentation part 5.9339387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9787
2.5826 2.5826 2.3818 2.3818 2.3937 1.2172 1.2172 1.3640 1.3640 1.2752
1.2752 0.7963 0.7963 0.6490 0.6490 0.7888 0.6988 0.6988 0.6627 0.6627
0.1444 0.1483 0.5762 0.5762 0.2676 0.4820 0.4098 0.4601 0.4601 0.3168
0.0598
free energy = -0.818969633007E+03 energy without entropy= -0.818976351907E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 33) ---------------------------------------
POTLOK: cpu time 0.1838: real time 0.1840
SETDIJ: cpu time 0.0126: real time 0.0126
EDDAV: cpu time 147.5439: real time 147.5583
CHARGE: cpu time 0.6078: real time 0.6078
MIXING: cpu time 0.0100: real time 0.0100
--------------------------------------------
LOOP: cpu time 148.3581: real time 148.3727
eigenvalue-minimisations : 2968
total energy-change (2. order) : 0.1566578E+00 ( 0.2697401E-02)
number of electron 518.9999943 magnetization
augmentation part 5.7328281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9756
2.5834 2.5834 2.6319 2.6319 2.4579 1.4619 1.4619 1.3898 1.3898 0.9842
0.9842 0.8059 0.8059 0.6482 0.6482 0.8221 0.7110 0.7110 0.6323 0.6323
0.1444 0.1483 0.5863 0.5863 0.4795 0.4795 0.2676 0.4097 0.4842 0.3168
0.0598 0.2810
free energy = -0.818812975224E+03 energy without entropy= -0.818722800120E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 34) ---------------------------------------
POTLOK: cpu time 0.0735: real time 0.0735
SETDIJ: cpu time 0.0139: real time 0.0139
EDDAV: cpu time 117.8230: real time 117.8332
CHARGE: cpu time 0.6089: real time 0.6090
MIXING: cpu time 0.0146: real time 0.0146
--------------------------------------------
LOOP: cpu time 118.5338: real time 118.5441
eigenvalue-minimisations : 3024
total energy-change (2. order) :-0.2326856E-01 (-0.8843502E-04)
number of electron 518.9999948 magnetization
augmentation part 5.8673043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0074
3.0796 3.0796 2.5848 2.5848 2.6255 1.4771 1.4771 1.3965 1.3965 0.9248
0.9248 0.8939 0.8939 0.7955 0.7955 0.5927 0.5927 0.8075 0.6478 0.6478
0.6305 0.6305 0.1444 0.1483 0.5525 0.5525 0.2676 0.4423 0.4423 0.3168
0.4098 0.4280 0.0598
free energy = -0.818836243787E+03 energy without entropy= -0.818806774169E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 35) ---------------------------------------
POTLOK: cpu time 0.2862: real time 0.2862
SETDIJ: cpu time 0.0146: real time 0.0145
EDDAV: cpu time 140.1927: real time 140.2076
CHARGE: cpu time 3.8786: real time 3.8790
MIXING: cpu time 0.0347: real time 0.0347
--------------------------------------------
LOOP: cpu time 144.4068: real time 144.4221
eigenvalue-minimisations : 3108
total energy-change (2. order) : 0.1626552E-01 (-0.2482590E-04)
number of electron 518.9999946 magnetization
augmentation part 5.8018794 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0140
3.1666 3.1666 2.5829 2.5829 2.6544 1.5216 1.5216 1.3460 1.3460 0.9626
0.9626 0.9814 0.9814 0.8197 0.8197 0.6116 0.6116 0.8137 0.6683 0.6683
0.6697 0.6697 0.1444 0.1483 0.5895 0.5895 0.2676 0.4429 0.4429 0.4682
0.4682 0.4097 0.3168 0.0598
free energy = -0.818819978263E+03 energy without entropy= -0.818756624261E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 36) ---------------------------------------
POTLOK: cpu time 0.1884: real time 0.1884
SETDIJ: cpu time 0.0118: real time 0.0118
EDDAV: cpu time 136.4683: real time 136.4886
CHARGE: cpu time 0.6097: real time 0.6099
MIXING: cpu time 0.0108: real time 0.0108
--------------------------------------------
LOOP: cpu time 137.2890: real time 137.3095
eigenvalue-minimisations : 3024
total energy-change (2. order) : 0.6097857E-02 (-0.8031005E-04)
number of electron 518.9999942 magnetization
augmentation part 5.6601904 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9916
3.1019 3.1019 2.5822 2.5822 2.7139 1.5197 1.5197 1.4763 1.4763 0.9321
0.9321 0.9141 0.9141 0.8190 0.8190 0.6112 0.6112 0.8079 0.6919 0.6919
0.6689 0.6689 0.5923 0.5923 0.1444 0.1483 0.2676 0.4297 0.4297 0.3168
0.4697 0.4096 0.4391 0.0598 0.2499
free energy = -0.818813880405E+03 energy without entropy= -0.818700208648E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 37) ---------------------------------------
POTLOK: cpu time 0.0776: real time 0.0776
SETDIJ: cpu time 0.0116: real time 0.0116
EDDAV: cpu time 142.7034: real time 142.7208
CHARGE: cpu time 3.8044: real time 3.8047
MIXING: cpu time 0.0348: real time 0.0348
--------------------------------------------
LOOP: cpu time 146.6319: real time 146.6496
eigenvalue-minimisations : 2828
total energy-change (2. order) : 0.2544823E-02 (-0.2719091E-04)
number of electron 518.9999943 magnetization
augmentation part 5.6955785 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0046
3.1558 3.1558 2.5817 2.5817 2.7043 1.6613 1.6613 1.5544 1.4511 0.9912
0.9912 0.7448 0.7448 0.8254 0.8254 0.8676 0.8676 0.5788 0.5788 0.8066
0.6409 0.6409 0.1444 0.1483 0.6025 0.6025 0.5740 0.5740 0.2676 0.4689
0.4689 0.4097 0.4575 0.4575 0.3168 0.0598
free energy = -0.818811335583E+03 energy without entropy= -0.818708736259E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 38) ---------------------------------------
POTLOK: cpu time 0.1827: real time 0.1828
SETDIJ: cpu time 0.0117: real time 0.0117
EDDAV: cpu time 140.5336: real time 140.5550
CHARGE: cpu time 0.7412: real time 0.7412
MIXING: cpu time 0.0113: real time 0.0113
--------------------------------------------
LOOP: cpu time 141.4805: real time 141.5021
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.3250287E-03 (-0.1679813E-04)
number of electron 518.9999943 magnetization
augmentation part 5.6940873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0184
3.4241 3.4241 2.5821 2.5821 2.6934 1.8990 1.6288 1.6288 1.1030 1.1030
1.2150 0.8067 0.8067 0.9300 0.9300 0.8178 0.8178 0.5912 0.5912 0.7990
0.6533 0.6533 0.6450 0.6450 0.1444 0.1483 0.5841 0.5841 0.2676 0.4557
0.4557 0.3168 0.4519 0.4519 0.4097 0.0598 0.3796
free energy = -0.818811010554E+03 energy without entropy= -0.818708271581E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 39) ---------------------------------------
POTLOK: cpu time 0.0648: real time 0.0648
SETDIJ: cpu time 0.0090: real time 0.0090
EDDAV: cpu time 126.4860: real time 126.5022
CHARGE: cpu time 0.6021: real time 0.6021
MIXING: cpu time 0.0114: real time 0.0114
--------------------------------------------
LOOP: cpu time 127.1733: real time 127.1895
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.7821928E-02 (-0.6894752E-04)
number of electron 518.9999946 magnetization
augmentation part 5.7998027 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0488
3.9626 3.9626 2.5830 2.5830 2.6980 1.8449 1.4208 1.4208 1.2974 1.2974
1.2304 0.8518 0.8518 1.0793 1.0793 0.8170 0.8170 0.5938 0.5938 0.8088
0.7147 0.7147 0.6671 0.6671 0.1444 0.1483 0.5980 0.5980 0.2676 0.4549
0.4549 0.3168 0.5023 0.4097 0.4392 0.4392 0.4643 0.0598
free energy = -0.818818832482E+03 energy without entropy= -0.818756538332E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 40) ---------------------------------------
POTLOK: cpu time 0.0629: real time 0.0630
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 146.1574: real time 146.1771
CHARGE: cpu time 2.5982: real time 2.5984
MIXING: cpu time 0.0120: real time 0.0120
--------------------------------------------
LOOP: cpu time 148.8375: real time 148.8573
eigenvalue-minimisations : 3164
total energy-change (2. order) :-0.1301157E-01 (-0.5507904E-04)
number of electron 518.9999948 magnetization
augmentation part 5.8488517 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0961
4.6690 4.6690 2.5829 2.5829 2.7508 2.0587 1.8286 1.8286 1.1334 1.1334
1.1522 1.1522 0.8392 0.8392 1.0864 0.8131 0.8131 0.5933 0.5933 0.7665
0.7665 0.6959 0.6959 0.6676 0.6676 0.1483 0.1444 0.6038 0.6038 0.2676
0.4577 0.4577 0.5115 0.4912 0.4912 0.3168 0.0598 0.4098 0.4063
free energy = -0.818831844054E+03 energy without entropy= -0.818794696297E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 41) ---------------------------------------
POTLOK: cpu time 0.0624: real time 0.0624
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 129.4485: real time 129.4664
CHARGE: cpu time 0.7142: real time 0.7142
MIXING: cpu time 0.0377: real time 0.0377
--------------------------------------------
LOOP: cpu time 130.2696: real time 130.2876
eigenvalue-minimisations : 2996
total energy-change (2. order) : 0.1561522E-01 (-0.3582268E-04)
number of electron 518.9999946 magnetization
augmentation part 5.7754608 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0912
4.8264 4.8264 2.5824 2.5824 2.7572 2.0423 1.9162 1.9162 1.1109 1.1109
1.1298 1.1298 0.8254 0.8254 1.0906 0.8148 0.8148 0.5916 0.5916 0.8201
0.8201 0.7349 0.7349 0.6557 0.6557 0.1444 0.1483 0.5780 0.5780 0.2676
0.5286 0.5286 0.4497 0.4497 0.4098 0.4523 0.4523 0.3168 0.0598 0.3765
free energy = -0.818816228836E+03 energy without entropy= -0.818743883133E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 42) ---------------------------------------
POTLOK: cpu time 0.1789: real time 0.1790
SETDIJ: cpu time 0.0116: real time 0.0116
EDDAV: cpu time 143.3714: real time 143.3894
CHARGE: cpu time 0.6056: real time 0.6056
MIXING: cpu time 0.0193: real time 0.0193
--------------------------------------------
LOOP: cpu time 144.1869: real time 144.2050
eigenvalue-minimisations : 3024
total energy-change (2. order) :-0.7972243E-02 (-0.3094831E-03)
number of electron 518.9999942 magnetization
augmentation part 5.5769053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0662
4.8106 4.8106 2.5825 2.5825 2.7602 2.0572 1.9040 1.9040 1.1152 1.1152
1.1413 1.1413 0.8270 0.8270 1.0689 0.8149 0.8149 0.5919 0.5919 0.8215
0.8215 0.7354 0.7354 0.0721 0.6568 0.6568 0.1444 0.1483 0.5811 0.5811
0.5178 0.5178 0.4513 0.4513 0.2676 0.4627 0.4627 0.4098 0.3168 0.0598
0.3827
free energy = -0.818824201079E+03 energy without entropy= -0.818696217208E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 43) ---------------------------------------
POTLOK: cpu time 0.1802: real time 0.1802
SETDIJ: cpu time 0.0130: real time 0.0130
EDDAV: cpu time 151.9183: real time 151.9365
CHARGE: cpu time 0.6314: real time 0.6314
MIXING: cpu time 0.0168: real time 0.0168
--------------------------------------------
LOOP: cpu time 152.7597: real time 152.7779
eigenvalue-minimisations : 3248
total energy-change (2. order) :-0.1442371E-01 (-0.1138618E-02)
number of electron 518.9999940 magnetization
augmentation part 5.5126800 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0486
4.8221 4.8221 2.5824 2.5824 2.7595 2.0528 1.9061 1.9061 1.1140 1.1140
1.1408 1.1408 0.8272 0.8272 1.0752 0.8149 0.8149 0.5919 0.5919 0.8219
0.8219 0.1778 0.1778 0.7348 0.7348 0.6573 0.6573 0.1444 0.1483 0.5807
0.5807 0.5220 0.5220 0.4525 0.4525 0.2676 0.4633 0.4633 0.4098 0.3168
0.0598 0.3884
free energy = -0.818838624786E+03 energy without entropy= -0.818704616937E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 44) ---------------------------------------
POTLOK: cpu time 0.1293: real time 0.1293
SETDIJ: cpu time 0.0087: real time 0.0087
EDDAV: cpu time 143.9204: real time 143.9364
CHARGE: cpu time 0.6087: real time 0.6088
MIXING: cpu time 0.0141: real time 0.0141
--------------------------------------------
LOOP: cpu time 144.6812: real time 144.6974
eigenvalue-minimisations : 2912
total energy-change (2. order) :-0.2210520E-02 (-0.4559485E-04)
number of electron 518.9999940 magnetization
augmentation part 5.4972727 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0383
4.7958 4.7958 2.5824 2.5824 2.7614 2.0782 1.9102 1.9102 1.1186 1.1186
1.1523 1.1523 0.4120 0.8260 0.8260 1.0369 0.8150 0.8150 0.5916 0.5916
0.8218 0.8218 0.7344 0.7344 0.6576 0.6576 0.2851 0.2851 0.1444 0.1483
0.5801 0.5801 0.5252 0.5252 0.4524 0.4524 0.2676 0.4629 0.4629 0.4098
0.3168 0.0598 0.3910
free energy = -0.818840835306E+03 energy without entropy= -0.818706351453E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 45) ---------------------------------------
POTLOK: cpu time 0.0633: real time 0.0633
SETDIJ: cpu time 0.0065: real time 0.0065
EDDAV: cpu time 112.4338: real time 112.4512
CHARGE: cpu time 3.8832: real time 3.8834
MIXING: cpu time 0.0429: real time 0.0429
--------------------------------------------
LOOP: cpu time 116.4296: real time 116.4473
eigenvalue-minimisations : 2716
total energy-change (2. order) : 0.1777377E-01 (-0.1325063E-02)
number of electron 518.9999941 magnetization
augmentation part 5.5648989 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0620
4.9763 4.9763 2.5824 2.5824 2.7212 2.1666 1.8812 1.8812 1.1160 1.1160
0.8388 0.8388 1.2175 1.2175 0.8353 0.8353 0.8133 0.8133 0.8784 0.8784
0.5931 0.5931 0.8290 0.7129 0.7129 0.6584 0.6584 0.5522 0.5522 0.1444
0.1483 0.0598 0.5840 0.5840 0.2676 0.4622 0.4622 0.4955 0.4955 0.3168
0.4597 0.4098 0.4223 0.3889
free energy = -0.818823061531E+03 energy without entropy= -0.818697040659E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 46) ---------------------------------------
POTLOK: cpu time 0.1874: real time 0.1875
SETDIJ: cpu time 0.0134: real time 0.0134
EDDAV: cpu time 127.8589: real time 127.8735
CHARGE: cpu time 3.9442: real time 3.9444
MIXING: cpu time 0.0567: real time 0.0567
--------------------------------------------
LOOP: cpu time 132.0606: real time 132.0756
eigenvalue-minimisations : 2660
total energy-change (2. order) : 0.1022263E-01 (-0.1363635E-03)
number of electron 518.9999943 magnetization
augmentation part 5.6484171 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1523
5.1764 5.1764 2.3531 2.5669 1.9110 1.9110 2.2000 1.8394 1.8394 1.1764
1.1764 1.1567 1.1567 1.2585 1.2585 0.9101 0.9101 0.0112 0.0701 0.0701
0.6726 0.6726 0.1985 0.8201 0.8201 0.7769 0.7769 0.7557 0.7557 0.5936
0.5936 0.3899 0.3899 0.6604 0.6068 0.6068 0.6038 0.3758 0.4181 0.4767
free energy = -0.818812838902E+03 energy without entropy= -0.818701690198E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 47) ---------------------------------------
POTLOK: cpu time 0.1901: real time 0.1902
SETDIJ: cpu time 0.0124: real time 0.0124
EDDAV: cpu time 135.4323: real time 135.4505
CHARGE: cpu time 0.6033: real time 0.6036
MIXING: cpu time 0.0127: real time 0.0127
--------------------------------------------
LOOP: cpu time 136.2507: real time 136.2694
eigenvalue-minimisations : 3164
total energy-change (2. order) :-0.2217267E-02 (-0.1185109E-04)
number of electron 518.9999943 magnetization
augmentation part 5.6428141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1410
5.1974 5.1974 2.5527 2.5527 2.6340 1.3480 1.3480 2.1653 1.8216 1.8216
1.0277 1.0277 1.2299 1.2299 0.3474 0.3474 1.2203 1.2203 0.7019 0.7019
0.0164 0.0470 0.1595 0.8167 0.8167 0.7495 0.7495 0.8049 0.8049 0.7951
0.3678 0.3678 0.5971 0.5971 0.3792 0.3792 0.5772 0.5772 0.5844 0.4196
0.4803
free energy = -0.818815056169E+03 energy without entropy= -0.818701547241E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 48) ---------------------------------------
POTLOK: cpu time 0.0644: real time 0.0644
SETDIJ: cpu time 0.0071: real time 0.0071
EDDAV: cpu time 130.3861: real time 130.4046
CHARGE: cpu time 0.6885: real time 0.6885
MIXING: cpu time 0.0133: real time 0.0133
--------------------------------------------
LOOP: cpu time 131.1593: real time 131.1779
eigenvalue-minimisations : 2856
total energy-change (2. order) :-0.1021930E-02 (-0.4681945E-05)
number of electron 518.9999943 magnetization
augmentation part 5.6348667 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1615
5.4953 5.4953 2.6084 2.6084 2.5588 1.3670 1.3670 2.1425 1.5038 1.5038
1.6247 1.6247 1.4466 1.4466 1.1138 1.1138 0.7393 0.7393 0.3818 0.3818
0.0195 0.0448 0.1278 0.9443 0.8353 0.8353 0.7542 0.7542 0.3356 0.3356
0.7699 0.7699 0.4926 0.4926 0.6362 0.6362 0.6447 0.3258 0.4157 0.4157
0.4899 0.4452
free energy = -0.818816078099E+03 energy without entropy= -0.818700669248E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 49) ---------------------------------------
POTLOK: cpu time 0.0661: real time 0.0661
SETDIJ: cpu time 0.0104: real time 0.0104
EDDAV: cpu time 98.4219: real time 98.4383
CHARGE: cpu time 0.7044: real time 0.7048
MIXING: cpu time 0.0220: real time 0.0220
--------------------------------------------
LOOP: cpu time 99.2248: real time 99.2416
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.5397592E-03 (-0.7082145E-06)
number of electron 518.9999943 magnetization
augmentation part 5.6396918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1800
5.5858 5.5858 3.5087 3.5087 2.4713 2.1364 1.1670 1.1670 1.5055 1.5055
1.6296 1.6296 1.4434 1.4434 1.1489 1.1489 0.1732 0.1732 0.7606 0.7606
0.0210 0.0449 0.4982 0.4982 0.8288 0.8288 0.8432 0.8432 0.7451 0.7451
0.1809 0.7254 0.7254 0.4724 0.4724 0.6384 0.6384 0.3743 0.3743 0.4947
0.4308 0.4308 0.4318
free energy = -0.818815538339E+03 energy without entropy= -0.818701297033E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 50) ---------------------------------------
POTLOK: cpu time 0.0739: real time 0.0739
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 121.0415: real time 121.0644
CHARGE: cpu time 0.6624: real time 0.6624
MIXING: cpu time 0.0139: real time 0.0139
--------------------------------------------
LOOP: cpu time 121.7984: real time 121.8213
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.1710587E-02 (-0.4523884E-05)
number of electron 518.9999944 magnetization
augmentation part 5.6631776 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2130
5.6725 5.6725 4.1304 4.1304 2.3585 2.2745 1.0649 1.0649 1.6842 1.6842
1.6771 1.6771 1.3383 1.3383 0.2143 0.2143 1.1723 1.1723 0.7874 0.7874
0.0220 0.0506 0.6422 0.6422 0.8956 0.8746 0.8746 0.8128 0.8128 0.7581
0.7581 0.1847 0.4119 0.4119 0.5776 0.5776 0.6251 0.6251 0.5997 0.3297
0.4059 0.4059 0.4576 0.5017
free energy = -0.818813827753E+03 energy without entropy= -0.818705516827E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 51) ---------------------------------------
POTLOK: cpu time 0.0634: real time 0.0634
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 116.2711: real time 116.2855
CHARGE: cpu time 0.8049: real time 0.8050
MIXING: cpu time 0.0144: real time 0.0144
--------------------------------------------
LOOP: cpu time 117.1607: real time 117.1752
eigenvalue-minimisations : 2996
total energy-change (2. order) : 0.5117638E-03 (-0.6034831E-05)
number of electron 518.9999944 magnetization
augmentation part 5.6807863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1537
4.1329 4.1329 4.0712 4.0712 2.1528 1.8899 1.8899 1.6348 1.6348 1.5709
1.5709 0.6714 0.6714 1.2310 1.2310 0.3463 0.3463 0.8373 0.8373 0.0386
0.0386 0.8724 0.8724 0.0756 0.8607 0.8607 0.8404 0.8404 0.6569 0.6569
0.5233 0.5233 0.2261 0.5607 0.5607 0.6503 0.3329 0.3519 0.4180 0.4635
free energy = -0.818813315989E+03 energy without entropy= -0.818709849989E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 52) ---------------------------------------
POTLOK: cpu time 0.0746: real time 0.0746
SETDIJ: cpu time 0.0065: real time 0.0065
EDDAV: cpu time 141.7503: real time 141.7753
CHARGE: cpu time 2.3590: real time 2.3593
MIXING: cpu time 0.0125: real time 0.0125
--------------------------------------------
LOOP: cpu time 144.2029: real time 144.2283
eigenvalue-minimisations : 3052
total energy-change (2. order) :-0.9519372E-03 (-0.5682956E-05)
number of electron 518.9999944 magnetization
augmentation part 5.6620135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1686
4.0617 4.0617 4.1583 4.1583 2.0691 2.0691 2.0511 1.7969 1.7969 1.5733
1.5733 0.8072 0.8072 1.2476 1.2476 0.3639 0.9110 0.9110 0.9359 0.9359
0.0535 0.8860 0.8860 0.8476 0.8476 0.0237 0.1374 0.1374 0.6735 0.6735
0.5609 0.5609 0.6022 0.6022 0.5123 0.5123 0.3224 0.3224 0.3328 0.4085
0.4742
free energy = -0.818814267926E+03 energy without entropy= -0.818705497297E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 53) ---------------------------------------
POTLOK: cpu time 0.0763: real time 0.0763
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 93.8026: real time 93.8170
CHARGE: cpu time 0.6038: real time 0.6039
MIXING: cpu time 0.0124: real time 0.0124
--------------------------------------------
LOOP: cpu time 94.5019: real time 94.5164
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.7607102E-03 (-0.2215111E-05)
number of electron 518.9999944 magnetization
augmentation part 5.6772522 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1857
4.9061 4.9061 3.6598 3.6598 1.9870 1.9870 1.9372 1.9372 1.7598 1.5463
1.5463 1.4769 1.4769 0.9375 0.9375 0.3930 0.9269 0.9269 0.9858 0.9858
0.8678 0.8678 0.0174 0.8526 0.8526 0.7286 0.7286 0.0628 0.0628 0.1691
0.1691 0.5111 0.5111 0.6637 0.6637 0.5273 0.5273 0.3327 0.3591 0.5599
0.4103 0.4758
free energy = -0.818813507216E+03 energy without entropy= -0.818709028776E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 54) ---------------------------------------
POTLOK: cpu time 0.0662: real time 0.0662
SETDIJ: cpu time 0.0065: real time 0.0065
EDDAV: cpu time 134.2611: real time 134.2769
CHARGE: cpu time 0.6050: real time 0.6050
MIXING: cpu time 0.0136: real time 0.0136
--------------------------------------------
LOOP: cpu time 134.9523: real time 134.9682
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.2869245E-03 (-0.3425544E-05)
number of electron 518.9999945 magnetization
augmentation part 5.6987657 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2118
4.9519 4.9519 3.6846 3.6846 2.4896 2.4896 2.1900 2.1900 1.8847 1.5688
1.5688 1.4672 1.4672 0.2799 0.7041 0.7041 1.0057 1.0057 1.1091 1.1091
0.0137 0.3762 0.3762 0.0610 0.1610 0.1610 0.7795 0.7795 0.8324 0.8324
0.7560 0.7560 0.6104 0.6104 0.6895 0.6895 0.4875 0.4875 0.5593 0.4745
0.3327 0.3641 0.4101
free energy = -0.818813220291E+03 energy without entropy= -0.818715256141E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 55) ---------------------------------------
POTLOK: cpu time 0.0644: real time 0.0645
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 107.7619: real time 107.7804
CHARGE: cpu time 0.6014: real time 0.6015
MIXING: cpu time 0.0136: real time 0.0136
--------------------------------------------
LOOP: cpu time 108.4482: real time 108.4667
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.6512793E-03 (-0.3866534E-05)
number of electron 518.9999945 magnetization
augmentation part 5.7260207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2023
4.6724 4.6724 3.6024 3.6024 2.4273 2.4273 2.2433 2.2433 1.9024 0.6043
1.6394 1.6394 0.8422 0.8422 1.3463 1.3463 1.1008 1.1008 1.1249 1.1249
0.0038 0.0890 0.1918 0.1918 0.1492 0.6295 0.6295 0.7655 0.7655 0.7866
0.7866 0.8173 0.8173 0.6096 0.6096 0.7210 0.7210 0.4845 0.4845 0.5591
0.3328 0.3573 0.4178 0.4748
free energy = -0.818813871571E+03 energy without entropy= -0.818725045345E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 56) ---------------------------------------
POTLOK: cpu time 0.0658: real time 0.0658
SETDIJ: cpu time 0.0065: real time 0.0065
EDDAV: cpu time 99.2889: real time 99.3078
CHARGE: cpu time 3.6756: real time 3.6761
MIXING: cpu time 0.0534: real time 0.0534
--------------------------------------------
LOOP: cpu time 103.0902: real time 103.1097
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.4111587E-03 (-0.9315082E-06)
number of electron 518.9999945 magnetization
augmentation part 5.7156089 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1333
4.4925 4.4925 2.6670 2.6670 2.4725 2.4725 1.7759 1.7759 1.8063 1.3757
1.3757 1.5270 1.3104 1.3104 0.3358 0.9030 0.9030 0.7309 0.7309 0.9041
0.9041 0.4900 0.4900 0.0152 0.1853 0.1853 0.7250 0.7250 0.1421 0.6303
0.6303 0.6921 0.6135 0.6135 0.3361 0.3361 0.3088 0.3459 0.4668 0.4668
free energy = -0.818813460412E+03 energy without entropy= -0.818721053897E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 57) ---------------------------------------
POTLOK: cpu time 0.1737: real time 0.1742
SETDIJ: cpu time 0.0108: real time 0.0108
EDDAV: cpu time 110.8501: real time 110.8632
CHARGE: cpu time 3.9610: real time 3.9612
MIXING: cpu time 0.0375: real time 0.0375
--------------------------------------------
LOOP: cpu time 115.0331: real time 115.0469
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.1723114E-03 (-0.7862606E-05)
number of electron 518.9999944 magnetization
augmentation part 5.6777230 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1171
4.0316 4.0316 2.8311 2.7095 2.7095 2.3639 1.9731 1.9731 1.5089 1.5089
1.3337 1.3337 1.4875 0.3579 1.0814 0.9698 0.9698 0.9885 0.9885 0.7610
0.7610 0.2321 0.2321 0.0132 0.4974 0.4974 0.7743 0.7743 0.1264 0.6351
0.6351 0.6993 0.6508 0.5148 0.5148 0.4863 0.4863 0.3547 0.3547 0.3416
0.3064
free energy = -0.818813632723E+03 energy without entropy= -0.818709480024E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 58) ---------------------------------------
POTLOK: cpu time 0.1740: real time 0.1740
SETDIJ: cpu time 0.0120: real time 0.0120
EDDAV: cpu time 98.9096: real time 98.9242
CHARGE: cpu time 0.5955: real time 0.5955
MIXING: cpu time 0.0127: real time 0.0127
--------------------------------------------
LOOP: cpu time 99.7038: real time 99.7184
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.3159642E-03 (-0.2769990E-05)
number of electron 518.9999945 magnetization
augmentation part 5.6977774 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1193
3.9765 3.9765 3.2022 2.6201 2.6201 2.3532 2.0621 2.0621 1.5078 1.5078
1.3423 1.3423 1.4810 0.4748 0.4748 1.0522 1.0522 1.0670 1.0670 0.9955
0.7001 0.7001 0.8062 0.8062 0.0348 0.0348 0.1880 0.1880 0.4976 0.4976
0.6889 0.6889 0.6546 0.6546 0.5932 0.5932 0.3555 0.3555 0.3400 0.4837
0.4837 0.4277
free energy = -0.818813316759E+03 energy without entropy= -0.818715208594E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 59) ---------------------------------------
POTLOK: cpu time 0.0662: real time 0.0662
SETDIJ: cpu time 0.0087: real time 0.0087
EDDAV: cpu time 97.0878: real time 97.0993
CHARGE: cpu time 0.6037: real time 0.6041
MIXING: cpu time 0.0136: real time 0.0136
--------------------------------------------
LOOP: cpu time 97.7800: real time 97.7919
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.3770486E-04 (-0.1574202E-06)
number of electron 518.9999945 magnetization
augmentation part 5.6952130 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1334
4.1510 4.1510 3.8951 2.4403 2.4403 2.3621 1.9412 1.9412 1.4563 1.4563
1.3166 1.3166 1.5330 1.5330 0.5916 0.5916 1.2008 1.0374 1.0374 0.8784
0.8784 0.7272 0.7272 0.7526 0.7526 0.5121 0.5121 0.0227 0.0593 0.1707
0.1707 0.6275 0.6275 0.7332 0.6710 0.6710 0.4491 0.4491 0.5019 0.4772
0.3152 0.3152 0.3404
free energy = -0.818813354464E+03 energy without entropy= -0.818714491915E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 60) ---------------------------------------
POTLOK: cpu time 0.0641: real time 0.0641
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 73.5904: real time 73.6103
--------------------------------------------
LOOP: cpu time 73.6632: real time 73.6831
eigenvalue-minimisations : 1708
total energy-change (2. order) : 0.8557945E-05 (-0.1269146E-06)
number of electron 518.9999945 magnetization
augmentation part 5.6952130 magnetization
free energy = -0.818813345906E+03 energy without entropy= -0.818715891174E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
1 -65.4164 2 -65.4181 3 -65.4165 4 -66.7611 5 -66.7601
6 -66.7607 7 -66.1694 8 -66.1693 9 -66.1694 10 -66.1553
11 -66.1541 12 -66.1551 13 -66.7706 14 -66.7705 15 -66.7700
16 -66.4805 17 -66.4804 18 -66.4802 19 -66.0366 20 -66.0363
21 -66.0360 22 -66.3642 23 -66.3639 24 -66.3635 25 -67.0505
26 -67.8696 27 -68.2475 28 -68.7088 29 -67.2833 30 -67.9788
31 -68.0228 32 -68.7578 33 -67.0512 34 -67.0519 35 -67.0476
36 -67.0435 37 -67.0434 38 -67.0435 39 -66.3473 40 -66.3471
41 -66.3472 42 -66.6785 43 -66.6784 44 -66.6790 45 -67.4020
46 -67.4023 47 -67.4017 48 -66.6182 49 -66.6178 50 -66.6179
51 -66.3482 52 -66.3483 53 -66.3473 54 -66.5842 55 -66.5843
56 -66.5838 57 -68.8554 58 -67.7549 59 -67.3904 60 -69.3501
61 -68.4709 62 -68.3682 63 -67.2603 64 -67.6671 65 -86.8836
66 -86.8836 67 -86.8853 68 -88.6982 69 -88.6985 70 -88.6986
71 -87.8101 72 -87.8102 73 -87.8101 74 -88.1533 75 -88.1538
76 -88.1547 77 -88.7270 78 -88.7259 79 -88.7266 80 -88.2360
81 -88.2362 82 -88.2359 83 -87.7812 84 -87.7815 85 -87.7813
86 -88.4815 87 -88.4822 88 -88.4813 89 -88.1765 90 -88.1770
91 -88.1759 92 -88.5212 93 -88.5211 94 -88.5210 95 -87.9913
96 -87.9914 97 -87.9914 98 -88.0996 99 -88.0993 100 -88.0996
101 -88.6950 102 -88.6953 103 -88.6952 104 -88.2209 105 -88.2207
106 -88.2208 107 -87.9419 108 -87.9419 109 -87.9416 110 -87.7197
111 -87.7203 112 -87.7200 113 -72.7476
E-fermi : 3.3105 XC(G=0): -7.5282 alpha+bet : -9.1424
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.2009 2.00000
2 -21.1200 2.00000
3 -20.7598 2.00000
4 -19.8064 2.00000
5 -19.6822 2.00000
6 -19.0758 2.00000
7 -18.8022 2.00000
8 -18.4563 2.00000
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11 -15.6856 2.00000
12 -15.5613 2.00000
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16 -15.2838 2.00000
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19 -15.0320 2.00000
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21 -14.8266 2.00000
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23 -14.7150 2.00000
24 -14.7103 2.00000
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27 -14.5196 2.00000
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31 -14.2426 2.00000
32 -14.2422 2.00000
33 -14.1024 2.00000
34 -14.0215 2.00000
35 -14.0213 2.00000
36 -13.7684 2.00000
37 -13.7682 2.00000
38 -13.7605 2.00000
39 -13.6121 2.00000
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41 -13.4681 2.00000
42 -13.4678 2.00000
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46 -13.1914 2.00000
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48 -13.0326 2.00000
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50 -12.9943 2.00000
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53 -12.9251 2.00000
54 -12.7721 2.00000
55 -12.7712 2.00000
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57 -12.5195 2.00000
58 -12.4685 2.00000
59 -12.2762 2.00000
60 -12.1746 2.00000
61 -11.9462 2.00000
62 -11.5968 2.00000
63 -10.4767 2.00000
64 -9.9065 2.00000
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66 -8.1598 2.00000
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68 -8.0189 2.00000
69 -7.8728 2.00000
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84 -7.1657 2.00000
85 -7.1654 2.00000
86 -7.0424 2.00000
87 -6.9787 2.00000
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89 -6.9507 2.00000
90 -6.8140 2.00000
91 -6.8139 2.00000
92 -6.8044 2.00000
93 -6.7305 2.00000
94 -6.6461 2.00000
95 -6.4990 2.00000
96 -6.4989 2.00000
97 -6.4178 2.00000
98 -6.1091 2.00000
99 -6.1030 2.00000
100 -6.1007 2.00000
101 -6.0079 2.00000
102 -6.0070 2.00000
103 -5.8326 2.00000
104 -5.6011 2.00000
105 -5.6010 2.00000
106 -5.4150 2.00000
107 -5.3744 2.00000
108 -5.3739 2.00000
109 -5.3440 2.00000
110 -5.1071 2.00000
111 -5.1066 2.00000
112 -5.0290 2.00000
113 -4.9602 2.00000
114 -4.9601 2.00000
115 -4.8942 2.00000
116 -4.8478 2.00000
117 -4.8473 2.00000
118 -4.7417 2.00000
119 -4.7233 2.00000
120 -4.7232 2.00000
121 -4.6817 2.00000
122 -4.5995 2.00000
123 -4.5166 2.00000
124 -4.5162 2.00000
125 -4.4961 2.00000
126 -4.3587 2.00000
127 -4.3584 2.00000
128 -4.2910 2.00000
129 -4.2909 2.00000
130 -4.2466 2.00000
131 -4.2016 2.00000
132 -4.2013 2.00000
133 -4.1730 2.00000
134 -4.1257 2.00000
135 -4.0496 2.00000
136 -4.0491 2.00000
137 -4.0267 2.00000
138 -3.9533 2.00000
139 -3.8698 2.00000
140 -3.8692 2.00000
141 -3.7967 2.00000
142 -3.7705 2.00000
143 -3.7703 2.00000
144 -3.7053 2.00000
145 -3.5661 2.00000
146 -3.4725 2.00000
147 -3.3716 2.00000
148 -3.3712 2.00000
149 -3.3711 2.00000
150 -3.2795 2.00000
151 -3.2405 2.00000
152 -3.1652 2.00000
153 -3.1651 2.00000
154 -3.1379 2.00000
155 -3.1141 2.00000
156 -3.1138 2.00000
157 -3.0606 2.00000
158 -3.0603 2.00000
159 -2.9993 2.00000
160 -2.9297 2.00000
161 -2.9295 2.00000
162 -2.8505 2.00000
163 -2.8433 2.00000
164 -2.8431 2.00000
165 -2.6250 2.00000
166 -2.6249 2.00000
167 -2.6244 2.00000
168 -2.5210 2.00000
169 -2.5208 2.00000
170 -2.5091 2.00000
171 -2.3729 2.00000
172 -2.3027 2.00000
173 -2.3001 2.00000
174 -2.2998 2.00000
175 -2.2135 2.00000
176 -2.2129 2.00000
177 -2.1580 2.00000
178 -2.0876 2.00000
179 -2.0875 2.00000
180 -2.0157 2.00000
181 -2.0121 2.00000
182 -2.0118 2.00000
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184 -1.8561 2.00000
185 -1.8256 2.00000
186 -1.8230 2.00000
187 -1.8211 2.00000
188 -1.7392 2.00000
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190 -1.7384 2.00000
191 -1.6401 2.00000
192 -1.6383 2.00000
193 -1.6381 2.00000
194 -1.6040 2.00000
195 -1.6039 2.00000
196 -1.5128 2.00000
197 -1.4003 2.00000
198 -1.4002 2.00000
199 -1.2667 2.00000
200 -1.2665 2.00000
201 -1.2339 2.00000
202 -1.1609 2.00000
203 -1.1609 2.00000
204 -0.9901 2.00000
205 -0.9900 2.00000
206 -0.8320 2.00000
207 -0.7876 2.00000
208 -0.7874 2.00000
209 -0.6743 2.00000
210 -0.6692 2.00000
211 -0.6688 2.00000
212 -0.5838 2.00000
213 -0.5389 2.00000
214 -0.5387 2.00000
215 -0.5017 2.00000
216 -0.3527 2.00000
217 -0.3234 2.00000
218 -0.3232 2.00000
219 -0.2359 2.00000
220 -0.1794 2.00000
221 -0.1790 2.00000
222 -0.1219 2.00000
223 -0.1216 2.00000
224 -0.0818 2.00000
225 -0.0634 2.00000
226 -0.0622 2.00000
227 0.0026 2.00000
228 0.0029 2.00000
229 0.0464 2.00000
230 0.1425 2.00000
231 0.1722 2.00000
232 0.1724 2.00000
233 0.2484 2.00000
234 0.2486 2.00000
235 0.3495 2.00000
236 0.3501 2.00000
237 0.3639 2.00000
238 0.5117 2.00000
239 0.5121 2.00000
240 0.5309 2.00000
241 0.5309 2.00000
242 0.7006 2.00000
243 0.7008 2.00000
244 0.8467 2.00000
245 1.1197 2.00000
246 1.1510 2.00000
247 1.3152 2.00000
248 1.4850 2.00000
249 1.4852 2.00000
250 1.6148 2.00000
251 1.6371 2.00000
252 1.6386 2.00000
253 1.6861 2.00000
254 2.0186 2.00000
255 2.1285 2.00000
256 3.1978 1.80593
257 3.2038 1.77587
258 3.2040 1.77469
259 3.2864 1.20209
260 3.4405 0.11732
261 3.4412 0.11468
262 3.5561 -0.07091
263 3.7084 -0.01653
264 3.7113 -0.01577
265 3.8844 -0.00038
266 3.8847 -0.00038
267 4.4810 -0.00000
268 4.5042 -0.00000
269 4.5045 -0.00000
270 4.6449 -0.00000
271 4.9374 -0.00000
272 4.9948 -0.00000
273 5.1368 -0.00000
274 5.1813 -0.00000
275 5.1816 -0.00000
276 5.2705 -0.00000
277 5.2708 -0.00000
278 5.2737 -0.00000
279 5.3073 -0.00000
280 5.4277 -0.00000
281 5.4279 -0.00000
282 5.5187 -0.00000
283 5.5960 -0.00000
284 5.5962 -0.00000
285 5.6283 -0.00000
286 5.7081 -0.00000
287 5.7083 -0.00000
288 5.8468 -0.00000
289 5.8473 -0.00000
290 5.9362 -0.00000
291 5.9368 -0.00000
292 5.9494 -0.00000
293 6.0060 -0.00000
294 6.0789 -0.00000
295 6.0794 -0.00000
296 6.2282 -0.00000
297 6.2480 -0.00000
298 6.2484 -0.00000
299 6.3334 -0.00000
300 6.3335 -0.00000
301 6.3359 -0.00000
302 6.3741 -0.00000
303 6.4370 -0.00000
304 6.4374 -0.00000
305 6.6092 -0.00000
306 6.6097 -0.00000
307 6.6494 -0.00000
308 6.7009 -0.00000
309 6.7469 -0.00000
310 6.7473 -0.00000
311 6.8675 -0.00000
312 6.8677 -0.00000
313 6.8901 -0.00000
314 7.0203 -0.00000
315 7.0524 -0.00000
316 7.0526 -0.00000
317 7.1410 -0.00000
318 7.1415 -0.00000
319 7.2935 -0.00000
320 7.3720 -0.00000
321 7.3822 -0.00000
322 7.3829 -0.00000
323 7.5046 -0.00000
324 7.5050 -0.00000
325 7.5785 -0.00000
326 7.6227 -0.00000
327 7.6231 -0.00000
328 7.7826 -0.00000
329 7.7831 -0.00000
330 7.8495 -0.00000
331 7.8496 -0.00000
332 7.9353 -0.00000
333 7.9984 -0.00000
334 7.9988 -0.00000
335 8.0508 -0.00000
336 8.1382 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.2015 2.00000
2 -21.1168 2.00000
3 -20.7576 2.00000
4 -19.7974 2.00000
5 -19.6752 2.00000
6 -19.0708 2.00000
7 -18.7946 2.00000
8 -18.4287 2.00000
9 -16.1040 2.00000
10 -15.7462 2.00000
11 -15.7085 2.00000
12 -15.5852 2.00000
13 -15.5143 2.00000
14 -15.4922 2.00000
15 -15.4165 2.00000
16 -15.3983 2.00000
17 -15.3372 2.00000
18 -15.2045 2.00000
19 -15.1530 2.00000
20 -15.0297 2.00000
21 -14.9536 2.00000
22 -14.8864 2.00000
23 -14.8725 2.00000
24 -14.8376 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 3.9330: real time 3.9332
FORLOC: cpu time 0.0408: real time 0.0409
FORNL : cpu time 21.0672: real time 21.0695
STRESS: cpu time 144.3613: real time 144.3784
FORCOR: cpu time 0.0929: real time 0.0930
FORHAR: cpu time 0.0494: real time 0.0494
MIXING: cpu time 0.0143: real time 0.0143
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.63181 500.63181 500.63181
Ewald 189054.37987189063.32970************ 0.64698 3.47724 3.43596
Hartree195506.70154195514.61237************ 0.64270 3.31953 2.80235
E(xc) -2067.64757 -2067.64796 -2061.61533 0.00008 -0.00029 0.00013
Local ************************381475.75463 -1.38347 -6.81671 -6.21369
n-local 779.77312 779.78411 844.82212 0.00360 0.00063 0.01635
augment -163.53169 -163.53259 -175.70186 -0.01121 0.00071 0.00146
Kinetic 8143.60772 8143.35215 7655.69402 -0.24188 0.00924 -0.06351
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.3471191 -18.7440117 -148.9684584 -0.3432054 -0.0096540 -0.0209568
in kB -15.6813686 -16.0205946 -127.3240390 -0.2933393 -0.0082513 -0.0179118
external PRESSURE = -53.0086674 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1874.54
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.107E+03 -.143E+02 -.609E+03 -.105E+03 0.825E+01 0.607E+03 -.218E+01 0.507E+01 0.300E+01 0.394E-04 0.440E-04 -.133E-02
-.413E+02 0.100E+03 -.609E+03 0.452E+02 -.948E+02 0.607E+03 -.330E+01 -.442E+01 0.300E+01 -.577E-04 0.120E-04 -.133E-02
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0.136E+03 0.102E+00 0.973E+02 -.132E+03 -.477E+01 -.999E+02 -.423E+01 0.350E+01 0.256E+01 -.391E-04 -.127E-04 -.940E-03
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-.679E+02 -.118E+03 0.973E+02 0.619E+02 0.117E+03 -.100E+03 0.515E+01 0.191E+01 0.256E+01 0.889E-05 0.381E-04 -.938E-03
0.132E+03 0.353E+01 0.794E+03 -.129E+03 -.907E+01 -.795E+03 -.519E+01 0.410E+01 0.125E+01 0.948E-04 0.525E-04 -.614E-03
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0.776E+02 0.204E+02 -.926E+03 -.773E+02 -.146E+02 0.928E+03 -.734E+00 -.459E+01 -.863E+00 -.158E-04 0.740E-04 -.268E-02
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-.769E+02 -.121E+03 0.454E+03 0.788E+02 0.116E+03 -.456E+03 0.881E-01 0.666E+01 0.200E+01 -.174E-05 0.520E-05 -.952E-03
0.143E+03 -.597E+01 0.454E+03 -.139E+03 0.105E+02 -.456E+03 -.581E+01 -.325E+01 0.200E+01 -.590E-05 -.601E-05 -.950E-03
-.392E+02 0.633E+02 0.112E+04 0.363E+02 -.664E+02 -.112E+04 0.247E+01 0.129E+01 0.336E+01 0.272E-03 0.250E-03 0.127E-02
-.352E+02 -.656E+02 0.112E+04 0.393E+02 0.647E+02 -.112E+04 -.235E+01 0.150E+01 0.336E+01 -.305E-03 -.617E-04 0.127E-02
0.744E+02 0.230E+01 0.112E+04 -.757E+02 0.175E+01 -.112E+04 -.118E+00 -.278E+01 0.336E+01 0.194E-03 -.827E-04 0.131E-02
0.198E+02 -.588E+01 -.110E+04 -.166E+02 0.109E+02 0.110E+04 -.357E+01 -.569E+01 -.586E+01 -.137E-02 -.344E-03 -.589E-02
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0.428E+02 -.365E+02 -.478E+03 -.425E+02 0.375E+02 0.475E+03 -.554E+00 0.358E-01 0.221E+01 -.819E-05 -.124E-04 -.120E-02
0.101E+02 0.553E+02 -.477E+03 -.112E+02 -.555E+02 0.475E+03 0.252E+00 -.498E+00 0.221E+01 0.157E-04 -.946E-06 -.120E-02
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0.490E+02 -.470E+02 0.213E+03 -.483E+02 0.465E+02 -.213E+03 -.344E+00 0.165E+01 -.841E+00 0.136E-04 0.613E-05 -.961E-03
0.162E+02 0.659E+02 0.213E+03 -.161E+02 -.651E+02 -.213E+03 -.126E+01 -.113E+01 -.841E+00 -.105E-04 0.121E-04 -.961E-03
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0.265E+02 -.269E+02 0.878E+03 -.285E+02 0.293E+02 -.878E+03 0.832E+00 -.201E+01 0.747E+00 0.129E-03 -.666E-05 -.268E-03
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0.154E+01 -.424E+02 -.802E+03 -.374E+01 0.440E+02 0.802E+03 0.223E+01 -.405E+00 -.209E+00 -.349E-04 -.936E-04 -.188E-02
0.359E+02 0.225E+02 -.802E+03 -.363E+02 -.252E+02 0.802E+03 -.770E+00 0.214E+01 -.209E+00 0.991E-04 0.209E-04 -.188E-02
-.655E+02 0.191E+02 -.133E+03 0.648E+02 -.188E+02 0.131E+03 0.174E+01 0.534E+00 0.759E+00 -.843E-06 0.992E-05 -.979E-03
0.162E+02 -.662E+02 -.133E+03 -.161E+02 0.655E+02 0.131E+03 -.133E+01 0.124E+01 0.759E+00 -.819E-05 -.591E-05 -.980E-03
0.493E+02 0.472E+02 -.133E+03 -.486E+02 -.467E+02 0.131E+03 -.412E+00 -.177E+01 0.759E+00 0.907E-05 -.394E-05 -.980E-03
-.590E+02 0.148E+02 0.552E+03 0.593E+02 -.151E+02 -.552E+03 0.931E+00 0.600E+00 -.111E+01 -.129E-04 0.134E-04 -.866E-03
0.167E+02 -.585E+02 0.552E+03 -.166E+02 0.589E+02 -.552E+03 -.980E+00 0.502E+00 -.111E+01 -.774E-05 -.171E-04 -.869E-03
0.423E+02 0.437E+02 0.552E+03 -.427E+02 -.438E+02 -.552E+03 0.491E-01 -.110E+01 -.111E+01 0.162E-04 0.426E-05 -.863E-03
-.462E+01 -.851E+01 0.120E+04 0.720E+01 0.860E+01 -.120E+04 -.280E+01 -.237E+00 0.175E+01 -.114E-03 -.340E-03 0.307E-02
0.968E+01 0.253E+00 0.120E+04 -.111E+02 0.194E+01 -.120E+04 0.161E+01 -.231E+01 0.174E+01 0.864E-04 0.146E-03 0.300E-02
-.507E+01 0.823E+01 0.120E+04 0.385E+01 -.105E+02 -.120E+04 0.120E+01 0.255E+01 0.175E+01 -.448E-03 0.390E-04 0.320E-02
-.593E+00 -.656E+00 -.765E+03 0.617E+00 0.664E+00 0.766E+03 -.252E-01 -.923E-02 -.971E+00 -.403E-05 0.246E-04 -.100E-02
-----------------------------------------------------------------------------------------------
-.581E-01 -.209E-01 -.760E+02 -.237E-12 -.563E-12 -.375E-11 0.623E-01 0.213E-01 0.762E+02 -.387E-03 0.162E-03 -.183E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.07089 2.55670 32.48237 -2.360191 1.186063 -2.316946
2.01282 4.18823 32.48244 0.159773 -2.641519 -2.325288
-0.94232 6.04361 32.48199 2.204712 1.448323 -2.318754
-1.04455 2.35704 26.02965 -0.401650 -0.406392 -0.259360
2.17259 4.31100 26.02947 0.553754 -0.144980 -0.260709
-1.12805 6.12019 26.02959 -0.150735 0.550810 -0.260532
-1.04517 2.31275 19.78865 -0.779537 0.398880 -0.394563
2.21137 4.33254 19.78871 0.044132 -0.874669 -0.393959
-1.16619 6.14299 19.78869 0.735458 0.475600 -0.394609
-1.03961 2.34709 13.50179 -0.737547 -0.262670 -1.963481
2.17871 4.32016 13.50176 0.597073 -0.507698 -1.964388
-1.13917 6.12095 13.50175 0.141453 0.770065 -1.964765
2.62816 0.30115 29.21677 -0.493513 -1.006423 -1.128135
5.80833 2.12543 29.21686 1.118782 0.074757 -1.127291
2.63842 3.96754 29.21673 -0.622340 0.931391 -1.127358
2.53803 0.26477 22.90277 0.176229 -0.667170 -0.490682
5.88501 2.06566 22.90274 0.489795 0.486881 -0.490938
2.65186 4.06365 22.90268 -0.666379 0.180366 -0.490210
2.53666 0.25871 16.67378 0.495185 -0.618810 -1.105038
5.89088 2.06756 16.67374 0.288614 0.736924 -1.104590
2.64729 4.06789 16.67377 -0.782771 -0.118754 -1.104281
2.59857 0.31657 10.20174 0.243022 -0.806768 -0.358869
-1.57346 2.09216 10.20170 0.578062 0.613825 -0.359437
2.66644 3.98533 10.20181 -0.819903 0.195185 -0.361217
7.38301 -0.00046 27.28196 0.002961 0.004298 -2.068396
0.00005 0.00000 20.55362 -0.001347 0.000218 -10.677567
0.00005 -0.00004 13.96793 0.000454 0.002910 3.311307
0.00018 0.00008 7.00476 0.001087 0.000669 -4.238456
-0.00044 -0.00035 31.09052 0.001739 0.000610 0.462896
7.38321 -0.00007 23.78496 0.001786 0.001491 -0.108411
0.00007 0.00001 17.29815 -0.000707 0.000544 -8.787773
-0.00002 -0.00003 10.59067 0.000268 -0.000544 -1.467787
4.86488 0.40099 30.77928 0.192719 0.291543 0.067121
-2.77979 4.01242 30.77929 -0.348575 0.023310 0.066205
1.60681 1.98077 30.77884 0.157799 -0.318935 0.061724
4.90486 0.33350 24.44265 -0.336663 -0.240515 1.252691
-2.74130 4.08094 24.44260 0.377025 -0.171285 1.253010
1.52813 1.97969 24.44271 -0.041832 0.410681 1.252854
4.93057 0.35052 18.22256 -1.368157 0.155423 0.429561
-2.76887 4.09447 18.22255 0.549005 -1.257980 0.431925
1.53013 1.94904 18.22252 0.815965 1.104081 0.430629
4.85234 0.33874 11.83830 0.717211 -0.431267 -0.301666
-2.71962 4.03281 11.83825 0.016770 0.836804 -0.299912
1.55905 2.02278 11.83831 -0.736876 -0.409737 -0.299378
-2.15822 4.38480 27.59135 -0.422076 -0.407414 1.057686
0.97353 2.33293 27.59117 0.562348 -0.169044 1.059199
4.87641 -0.32340 27.59138 -0.141205 0.569954 1.058115
-2.16985 4.44947 21.34367 0.666673 -1.017526 0.862410
0.92317 2.29035 21.34363 0.548000 1.085379 0.860965
4.93819 -0.34572 21.34378 -1.213438 -0.068023 0.862093
-2.14070 4.41530 15.05883 0.101360 -0.451337 0.191492
0.93827 2.33290 15.05897 0.337495 0.308961 0.192879
4.89418 -0.35389 15.05891 -0.443284 0.138386 0.193060
-2.05152 4.36188 8.59982 -0.932070 1.303862 0.720570
0.93987 2.43661 8.59969 -0.664491 -1.462294 0.724062
1.11165 5.98981 8.59982 1.595183 0.154847 0.720963
0.00001 -0.00004 28.74414 0.001348 0.003591 -2.134189
-0.00004 0.00002 21.73961 0.001057 -0.000904 12.181104
-3.69167 6.39389 15.30919 0.000804 0.003226 -0.268259
7.38317 -0.00017 8.11368 -0.001754 -0.000713 3.239209
0.00003 0.00007 32.34086 -0.003242 -0.000083 -1.214410
0.00004 0.00005 25.11789 -0.000063 -0.000661 1.253848
-3.69170 6.39409 18.47773 0.000386 -0.000213 13.977497
-0.00026 -0.00041 11.96406 0.003145 0.004247 -0.305642
1.67327 5.77686 32.58759 -0.574524 2.168910 0.789349
-2.14787 4.95457 32.58757 -1.584522 -1.577253 0.791291
0.47487 2.05739 32.59033 2.154029 -0.586130 0.804120
2.11034 6.12461 25.97880 0.366579 -0.935145 1.153629
-2.66753 5.15937 25.97872 0.625801 0.786105 1.153668
0.55731 1.50433 25.97861 -0.993106 0.148936 1.154216
2.17366 6.11723 19.59690 -0.319870 -1.171577 -0.089894
-2.69288 5.21791 19.59686 1.174733 0.308253 -0.090226
0.51928 1.45308 19.59685 -0.853450 0.863688 -0.089645
2.18697 6.06899 13.13945 -2.214854 -1.439917 -0.131621
-2.65770 5.25354 13.13950 2.352481 -1.199045 -0.133264
0.47086 1.46578 13.13955 -0.137995 2.634378 -0.132649
4.25073 4.70760 29.15354 -0.747437 -0.986807 0.459607
1.18137 1.32760 29.15343 1.224936 -0.153865 0.458603
5.64316 0.35916 29.15360 -0.479882 1.139906 0.459028
4.22865 4.96127 22.79854 -0.607297 -1.454847 -0.309830
0.97235 1.18153 22.79857 1.563215 0.202638 -0.309816
5.87391 0.25134 22.79863 -0.957401 1.253345 -0.310809
4.17266 4.94897 16.38078 -0.226400 -2.251782 0.092841
1.01100 1.13921 16.38081 2.061565 0.931007 0.091898
5.89116 0.30595 16.38103 -1.835550 1.320937 0.090420
4.21200 4.76322 9.87706 -0.387291 -1.874079 1.983703
1.15227 1.26613 9.87710 1.814589 0.602645 1.983120
5.71074 0.36482 9.87704 -1.429310 1.271677 1.983191
5.44589 2.43737 31.00850 -0.341439 -0.662013 -0.294618
2.54969 3.49706 31.00816 0.739602 0.036654 -0.289051
3.07945 0.45983 31.00827 -0.398026 0.628216 -0.295703
5.20702 2.27857 24.55931 -0.203625 1.042764 -0.185817
2.80643 3.37014 24.55923 -0.800661 -0.696889 -0.185111
3.06152 0.74546 24.55931 1.004095 -0.345704 -0.185810
5.18098 2.24519 18.37833 0.310292 1.206230 -0.945981
2.84838 3.36433 18.37836 -1.199447 -0.335215 -0.947084
3.04549 0.78476 18.37832 0.890932 -0.872685 -0.946035
5.24835 2.29562 11.95921 -1.166119 0.378978 0.363837
2.77103 3.39743 11.95920 0.255455 -1.197717 0.364755
3.05562 0.70111 11.95921 0.911887 0.820378 0.363684
-0.63627 5.71054 27.74508 1.080580 -0.666468 -0.391143
-0.93567 2.98780 27.74510 0.036193 1.270052 -0.390643
1.57211 4.08989 27.74498 -1.116874 -0.600955 -0.391229
-0.64612 5.61805 21.46705 1.020370 0.813818 -0.668575
-0.85067 3.02560 21.46700 -1.214629 0.476479 -0.668768
1.49683 4.14458 21.46703 0.193530 -1.289839 -0.668886
-0.66011 5.62876 15.22714 1.252749 0.274330 -0.519993
-0.85305 3.00822 15.22711 -0.862533 0.945050 -0.519956
1.51308 4.15133 15.22716 -0.387984 -1.218149 -0.521251
-0.60293 5.56841 8.79678 -0.221520 -0.148763 1.408294
-0.82923 3.08778 8.79684 0.238778 -0.116364 1.409512
1.43218 4.13205 8.79680 -0.017665 0.267607 1.408920
0.52995 1.78338 38.03284 -0.001270 -0.001544 -0.092110
-----------------------------------------------------------------------------------
total drift: 0.003730 0.000564 0.023199
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -818.8133459060 eV
energy without entropy= -818.7158911742 energy(sigma->0) = -818.78086100
d Force = 0.1011293E+02[-0.526E+01, 0.255E+02] d Energy = 0.1415393E+02-0.404E+01
d Force =-0.5954979E+03[-0.707E+03,-0.484E+03] d Ewald =-0.5838409E+03-0.117E+02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0711: real time 0.0711
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -14.153928 1 .order -10.112929 -25.489357 5.263499
(g-gl).g = 0.252E+02 g.g = 0.382E+02 gl.gl = 0.781E+02
g(Force) = 0.382E+02 g(Stress)= 0.000E+00 ortho = 0.126E+01
gamma = 0.32210
trial = 0.66070
opt step = 0.59455 (harmonic = 0.54762) maximal distance =0.20362639
next E = -819.072784 (d E = -14.41337)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0445: real time 0.0445
FEWALD: cpu time 0.0038: real time 0.0038
ORTHCH: cpu time 10.2892: real time 10.2902
LOOP+: cpu time 8152.6545: real time 8153.7485
--------------------------------------- Iteration 10( 1) ---------------------------------------
POTLOK: cpu time 0.0644: real time 0.0644
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 145.5450: real time 145.5597
CHARGE: cpu time 0.5999: real time 0.5999
MIXING: cpu time 0.0031: real time 0.0031
--------------------------------------------
LOOP: cpu time 146.2193: real time 146.2340
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.1591138E+00 (-0.2467921E+01)
number of electron 518.9999964 magnetization
augmentation part 5.5862795 magnetization
free energy = -0.818972468237E+03 energy without entropy= -0.818831064505E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 2) ---------------------------------------
POTLOK: cpu time 0.0696: real time 0.0696
SETDIJ: cpu time 0.0113: real time 0.0113
EDDAV: cpu time 137.3007: real time 137.3192
CHARGE: cpu time 0.5989: real time 0.5990
MIXING: cpu time 0.0021: real time 0.0021
--------------------------------------------
LOOP: cpu time 137.9826: real time 138.0012
eigenvalue-minimisations : 3248
total energy-change (2. order) :-0.2619878E+01 (-0.2740220E+01)
number of electron 518.9999971 magnetization
augmentation part 5.9524473 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2142
0.2142
free energy = -0.821592346300E+03 energy without entropy= -0.821581752104E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 3) ---------------------------------------
POTLOK: cpu time 0.0641: real time 0.0641
SETDIJ: cpu time 0.0080: real time 0.0080
EDDAV: cpu time 165.8609: real time 165.8928
CHARGE: cpu time 0.6526: real time 0.6527
MIXING: cpu time 0.0022: real time 0.0022
--------------------------------------------
LOOP: cpu time 166.5878: real time 166.6197
eigenvalue-minimisations : 3416
total energy-change (2. order) : 0.1758957E+01 (-0.2649673E+01)
number of electron 518.9999972 magnetization
augmentation part 5.8342325 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1868
0.1868 0.1868
free energy = -0.819833389585E+03 energy without entropy= -0.819820791053E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 4) ---------------------------------------
POTLOK: cpu time 0.1478: real time 0.1479
SETDIJ: cpu time 0.0112: real time 0.0112
EDDAV: cpu time 123.1195: real time 123.1354
CHARGE: cpu time 0.6025: real time 0.6026
MIXING: cpu time 0.0021: real time 0.0021
--------------------------------------------
LOOP: cpu time 123.8831: real time 123.8991
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.5995259E+00 (-0.8897299E-01)
number of electron 518.9999972 magnetization
augmentation part 5.8397586 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2677
0.3281 0.3281 0.1468
free energy = -0.819233863640E+03 energy without entropy= -0.819230154776E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 5) ---------------------------------------
POTLOK: cpu time 0.0676: real time 0.0676
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 137.8400: real time 137.8597
CHARGE: cpu time 0.5965: real time 0.5966
MIXING: cpu time 0.0024: real time 0.0024
--------------------------------------------
LOOP: cpu time 138.5132: real time 138.5331
eigenvalue-minimisations : 3136
total energy-change (2. order) : 0.1748699E+00 (-0.5468377E-01)
number of electron 518.9999960 magnetization
augmentation part 5.4107294 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3168
0.6848 0.1484 0.2171 0.2171
free energy = -0.819058993708E+03 energy without entropy= -0.818926326425E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 6) ---------------------------------------
POTLOK: cpu time 0.0635: real time 0.0635
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 155.0527: real time 155.0733
CHARGE: cpu time 2.3217: real time 2.3217
MIXING: cpu time 0.0028: real time 0.0028
--------------------------------------------
LOOP: cpu time 157.4475: real time 157.4681
eigenvalue-minimisations : 3136
total energy-change (2. order) :-0.1497250E+00 (-0.1889781E+00)
number of electron 518.9999972 magnetization
augmentation part 5.8605541 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3940
0.7025 0.7025 0.2093 0.2093 0.1466
free energy = -0.819208718728E+03 energy without entropy= -0.819182372158E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 7) ---------------------------------------
POTLOK: cpu time 0.0665: real time 0.0665
SETDIJ: cpu time 0.0071: real time 0.0071
EDDAV: cpu time 130.7420: real time 130.7551
CHARGE: cpu time 0.7049: real time 0.7049
MIXING: cpu time 0.0028: real time 0.0028
--------------------------------------------
LOOP: cpu time 131.5233: real time 131.5364
eigenvalue-minimisations : 3136
total energy-change (2. order) : 0.1874789E+00 (-0.3014562E-01)
number of electron 518.9999969 magnetization
augmentation part 5.7436075 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6044
1.3326 1.3326 0.3990 0.2065 0.2065 0.1490
free energy = -0.819021239794E+03 energy without entropy= -0.818996576579E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 8) ---------------------------------------
POTLOK: cpu time 0.0629: real time 0.0629
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 171.6454: real time 171.6666
CHARGE: cpu time 1.8197: real time 1.8201
MIXING: cpu time 0.0028: real time 0.0028
--------------------------------------------
LOOP: cpu time 173.5376: real time 173.5593
eigenvalue-minimisations : 3528
total energy-change (2. order) :-0.1738209E+00 (-0.2206935E+00)
number of electron 518.9999954 magnetization
augmentation part 5.1444727 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5659
1.6876 0.9757 0.4556 0.2057 0.2057 0.2811 0.1500
free energy = -0.819195060701E+03 energy without entropy= -0.819049516942E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 9) ---------------------------------------
POTLOK: cpu time 0.0633: real time 0.0633
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 122.4495: real time 122.4634
CHARGE: cpu time 0.6935: real time 0.6937
MIXING: cpu time 0.0028: real time 0.0027
--------------------------------------------
LOOP: cpu time 123.2159: real time 123.2300
eigenvalue-minimisations : 3136
total energy-change (2. order) : 0.2049608E+00 (-0.1755995E+00)
number of electron 518.9999967 magnetization
augmentation part 5.7019828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5835
1.9406 0.9830 0.4280 0.3783 0.3783 0.2050 0.2050 0.1497
free energy = -0.818990099911E+03 energy without entropy= -0.818909169809E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 10) ---------------------------------------
POTLOK: cpu time 0.0605: real time 0.0605
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 149.6104: real time 149.6294
CHARGE: cpu time 0.6020: real time 0.6021
MIXING: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 150.2829: real time 150.3020
eigenvalue-minimisations : 3332
total energy-change (2. order) :-0.1586663E-01 (-0.2800704E-02)
number of electron 518.9999964 magnetization
augmentation part 5.5345795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6555
1.9557 1.2940 0.7315 0.7315 0.2053 0.2053 0.1498 0.3134 0.3134
free energy = -0.819005966542E+03 energy without entropy= -0.818878686485E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 11) ---------------------------------------
POTLOK: cpu time 0.0652: real time 0.0652
SETDIJ: cpu time 0.0070: real time 0.0070
EDDAV: cpu time 158.5403: real time 158.5651
CHARGE: cpu time 1.4855: real time 1.4859
MIXING: cpu time 0.0141: real time 0.0141
--------------------------------------------
LOOP: cpu time 160.1121: real time 160.1373
eigenvalue-minimisations : 3248
total energy-change (2. order) : 0.6276779E-02 (-0.4483539E-03)
number of electron 518.9999965 magnetization
augmentation part 5.5888669 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6598
2.2730 0.9703 0.9703 0.6102 0.5787 0.2053 0.2053 0.1498 0.3173 0.3173
free energy = -0.818999689763E+03 energy without entropy= -0.818885838218E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 12) ---------------------------------------
POTLOK: cpu time 0.1435: real time 0.1437
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 139.1490: real time 139.1645
CHARGE: cpu time 0.7081: real time 0.7082
MIXING: cpu time 0.0038: real time 0.0038
--------------------------------------------
LOOP: cpu time 140.0110: real time 140.0268
eigenvalue-minimisations : 3136
total energy-change (2. order) : 0.7828827E-03 (-0.2310187E-03)
number of electron 518.9999968 magnetization
augmentation part 5.6892450 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6812
2.3608 1.1290 1.1290 0.6411 0.6411 0.2054 0.2054 0.1498 0.3760 0.3277
0.3277
free energy = -0.818998906880E+03 energy without entropy= -0.818916811907E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 13) ---------------------------------------
POTLOK: cpu time 0.0636: real time 0.0636
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 153.1798: real time 153.1997
CHARGE: cpu time 0.6014: real time 0.6014
MIXING: cpu time 0.0035: real time 0.0035
--------------------------------------------
LOOP: cpu time 153.8551: real time 153.8749
eigenvalue-minimisations : 3080
total energy-change (2. order) : 0.7320113E-03 (-0.3664484E-04)
number of electron 518.9999966 magnetization
augmentation part 5.6302731 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7441
2.3032 1.3059 1.3059 1.0223 0.7105 0.7105 0.2054 0.2054 0.1498 0.3340
0.3340 0.3424
free energy = -0.818998174869E+03 energy without entropy= -0.818894161726E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 14) ---------------------------------------
POTLOK: cpu time 0.0704: real time 0.0705
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 137.0067: real time 137.0240
CHARGE: cpu time 0.7579: real time 0.7579
MIXING: cpu time 0.0054: real time 0.0054
--------------------------------------------
LOOP: cpu time 137.8470: real time 137.8644
eigenvalue-minimisations : 3472
total energy-change (2. order) :-0.1016527E-03 (-0.2307079E-04)
number of electron 518.9999967 magnetization
augmentation part 5.6590573 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7679
2.3250 1.6579 1.1423 1.1423 0.6905 0.6905 0.7659 0.2054 0.2054 0.1498
0.3296 0.3296 0.3491
free energy = -0.818998276521E+03 energy without entropy= -0.818905900910E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 15) ---------------------------------------
POTLOK: cpu time 0.0736: real time 0.0736
SETDIJ: cpu time 0.0065: real time 0.0065
EDDAV: cpu time 139.5257: real time 139.5435
CHARGE: cpu time 0.5845: real time 0.5846
MIXING: cpu time 0.0044: real time 0.0044
--------------------------------------------
LOOP: cpu time 140.1947: real time 140.2126
eigenvalue-minimisations : 2912
total energy-change (2. order) : 0.1749093E-03 (-0.4016565E-05)
number of electron 518.9999966 magnetization
augmentation part 5.6472276 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7549
2.3727 1.7034 1.1747 1.1747 0.6957 0.6957 0.7117 0.2054 0.2054 0.1498
0.4709 0.3295 0.3295 0.3489
free energy = -0.818998101612E+03 energy without entropy= -0.818900011346E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 16) ---------------------------------------
POTLOK: cpu time 0.0636: real time 0.0636
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 112.9981: real time 113.0147
CHARGE: cpu time 0.5965: real time 0.5965
MIXING: cpu time 0.0047: real time 0.0047
--------------------------------------------
LOOP: cpu time 113.6694: real time 113.6861
eigenvalue-minimisations : 1932
total energy-change (2. order) :-0.2432880E-04 (-0.1652142E-05)
number of electron 518.9999966 magnetization
augmentation part 5.6420832 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7914
2.5668 1.4860 1.4860 1.0620 1.0620 0.9175 0.6882 0.6882 0.2054 0.2054
0.1498 0.3305 0.3305 0.3462 0.3462
free energy = -0.818998125941E+03 energy without entropy= -0.818898507826E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 17) ---------------------------------------
POTLOK: cpu time 0.0660: real time 0.0660
SETDIJ: cpu time 0.0089: real time 0.0089
EDDAV: cpu time 113.0279: real time 113.0456
--------------------------------------------
LOOP: cpu time 113.1043: real time 113.1220
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.8484662E-05 (-0.3256979E-06)
number of electron 518.9999966 magnetization
augmentation part 5.6420832 magnetization
free energy = -0.818998134426E+03 energy without entropy= -0.818900327132E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
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E-fermi : 3.2808 XC(G=0): -7.5230 alpha+bet : -9.1424
k-point 1 : 0.0000 0.0000 0.0000
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257 3.1740 1.77626
258 3.1743 1.77504
259 3.2696 1.09443
260 3.3871 0.22626
261 3.3878 0.22267
262 3.5032 -0.06638
263 3.6358 -0.03083
264 3.6389 -0.02962
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266 3.8602 -0.00033
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.6045: real time 0.6046
FORLOC: cpu time 0.0559: real time 0.0559
FORNL : cpu time 14.8373: real time 14.8381
STRESS: cpu time 131.9693: real time 131.9831
FORCOR: cpu time 0.1149: real time 0.1149
FORHAR: cpu time 0.0489: real time 0.0489
MIXING: cpu time 0.0047: real time 0.0047
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.63181 500.63181 500.63181
Ewald 188978.66721188987.58749************ 0.67389 3.51946 3.44534
Hartree195434.22145195442.12646************ 0.64954 3.34476 2.80168
E(xc) -2066.78553 -2066.78578 -2060.85165 -0.00001 -0.00031 0.00014
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n-local 779.35899 779.36487 849.60172 0.00573 0.00019 0.01617
augment -163.55393 -163.55424 -175.69046 -0.01123 0.00067 0.00141
Kinetic 8141.93985 8141.68652 7645.18716 -0.24828 0.00994 -0.06512
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.9747559 -19.3802630 -161.0893619 -0.3429240 -0.0074805 -0.0196364
in kB -16.2178127 -16.5644015 -137.6838321 -0.2930988 -0.0063936 -0.0167833
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1874.54
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length of vectors
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0.982E+01 0.123E+00 0.120E+04 -.111E+02 0.229E+01 -.120E+04 0.160E+01 -.246E+01 0.174E+01 0.218E-02 -.775E-03 0.124E-01
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-----------------------------------------------------------------------------------------------
-.626E-01 -.372E-02 -.750E+02 0.387E-12 0.214E-12 -.421E-11 0.660E-01 0.387E-02 0.780E+02 -.313E-03 -.415E-03 -.300E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.07423 2.55681 32.48536 -2.117354 1.130505 -2.215959
2.01440 4.18521 32.48543 0.085541 -2.398793 -2.223483
-0.94054 6.04645 32.48500 2.035036 1.265776 -2.218124
-1.04151 2.35688 26.02861 -0.486883 -0.327278 -0.256616
2.17121 4.31371 26.02844 0.527986 -0.258179 -0.258099
-1.12972 6.11764 26.02855 -0.039567 0.585065 -0.257818
-1.04043 2.31355 19.79299 -0.912279 0.381026 -0.539498
2.20831 4.33624 19.79306 0.126048 -0.980798 -0.539046
-1.16786 6.13849 19.79304 0.786357 0.599580 -0.539673
-1.03733 2.34661 13.50755 -0.816055 -0.197996 -1.991604
2.17798 4.32238 13.50753 0.580359 -0.608475 -1.992675
-1.14073 6.11922 13.50751 0.236783 0.805793 -1.992848
2.62807 0.30455 29.21774 -0.371380 -1.015396 -1.079941
5.80543 2.12365 29.21782 1.065474 0.184953 -1.079046
2.64142 3.96592 29.21770 -0.691574 0.829787 -1.079335
2.53578 0.26846 22.90422 0.272173 -0.738963 -0.552641
5.88295 2.06187 22.90419 0.503922 0.605942 -0.552849
2.65618 4.06376 22.90413 -0.776710 0.133118 -0.552243
2.53622 0.26270 16.68037 0.524965 -0.715824 -1.242916
5.88766 2.06518 16.68034 0.357748 0.811332 -1.242571
2.65097 4.06628 16.68037 -0.882055 -0.096159 -1.242392
2.59685 0.31462 10.20239 0.364822 -0.811587 -0.325701
-1.57090 2.09164 10.20235 0.521209 0.721848 -0.326243
2.66563 3.98781 10.20246 -0.885258 0.091716 -0.328000
7.38301 -0.00045 27.28412 0.002961 0.004157 -1.931764
0.00003 0.00001 20.54604 -0.001055 0.000147 -8.432853
0.00005 -0.00004 13.96571 0.000559 0.002811 3.051070
0.00018 0.00008 6.98211 -0.000579 -0.000660 2.398976
-0.00043 -0.00034 31.07728 0.001614 0.000526 1.505397
7.38320 -0.00008 23.78758 0.001984 0.001651 0.041589
0.00007 0.00001 17.29096 -0.000857 0.000587 -6.769061
-0.00002 -0.00003 10.58453 0.000367 -0.000262 -1.146337
4.86830 0.39191 30.78052 0.029159 0.328393 0.137432
-2.77364 4.01993 30.78053 -0.298430 -0.136968 0.136567
1.59722 1.98235 30.78006 0.271591 -0.194619 0.132954
4.90558 0.32519 24.43716 -0.468062 -0.148282 1.304853
-2.73446 4.08573 24.43711 0.362774 -0.331533 1.305182
1.52057 1.98322 24.43721 0.103752 0.478090 1.305163
4.93051 0.34197 18.22023 -1.379537 0.219485 0.435085
-2.76143 4.09870 18.22022 0.499236 -1.300484 0.437385
1.52275 1.95336 18.22019 0.877428 1.082003 0.436045
4.85315 0.33272 11.84045 0.522251 -0.338072 -0.337966
-2.71481 4.03654 11.84040 0.033423 0.621036 -0.336353
1.55342 2.02508 11.84045 -0.558413 -0.286822 -0.335772
-2.16526 4.38321 27.58587 -0.233197 -0.526420 1.143510
0.97843 2.32763 27.58570 0.571020 0.054208 1.144737
4.87856 -0.31650 27.58590 -0.338965 0.465625 1.143916
-2.17726 4.44532 21.33939 0.742701 -1.014344 0.887646
0.93046 2.28600 21.33935 0.507170 1.149764 0.886222
4.93831 -0.33722 21.33948 -1.248964 -0.135709 0.887411
-2.14783 4.41141 15.05794 0.202966 -0.473332 0.199141
0.94521 2.32867 15.05808 0.305735 0.408169 0.200580
4.89438 -0.34576 15.05802 -0.513009 0.061017 0.200688
-2.05677 4.36382 8.58755 -0.778604 1.163429 0.862406
0.94081 2.43107 8.58742 -0.619167 -1.258265 0.866254
1.11595 5.99339 8.58755 1.396617 0.092159 0.862529
0.00002 -0.00002 28.74769 0.001053 0.002800 -2.119766
-0.00004 0.00002 21.75133 0.001215 -0.000795 9.805232
-3.69166 6.39389 15.30596 0.000704 0.003393 -0.222221
7.38317 -0.00015 8.14670 -0.000333 0.000392 -3.241999
0.00004 0.00008 32.34609 -0.003515 -0.000625 -2.017805
0.00004 0.00005 25.12849 -0.000024 -0.000532 0.709711
-3.69169 6.39408 18.48944 0.000586 0.000141 11.399129
-0.00025 -0.00039 11.95952 0.002701 0.003658 -0.194723
1.67452 5.78121 32.59125 -0.465213 1.955936 0.660491
-2.15222 4.95351 32.59123 -1.457885 -1.378939 0.662701
0.47797 2.05415 32.59394 1.919399 -0.575247 0.675227
2.10451 6.11475 25.97104 0.465554 -0.777221 1.224940
-2.65607 5.15925 25.97095 0.439644 0.792876 1.224904
0.55169 1.51432 25.97085 -0.905920 -0.015802 1.225227
2.17701 6.11060 19.59226 -0.440369 -1.049456 0.039178
-2.68880 5.22412 19.59222 1.128955 0.142990 0.039137
0.51186 1.45350 19.59221 -0.687509 0.906889 0.039472
2.17889 6.06127 13.14090 -1.837800 -1.246163 -0.088610
-2.64698 5.25040 13.14095 1.996582 -0.969044 -0.089975
0.46822 1.47664 13.14100 -0.159151 2.211311 -0.089293
4.24613 4.69765 29.15587 -0.659008 -0.661916 0.295255
1.19228 1.32859 29.15578 0.900162 -0.239272 0.293948
5.63684 0.36811 29.15593 -0.242977 0.901167 0.294850
4.22178 4.95500 22.79273 -0.515004 -1.285913 -0.155741
0.98121 1.17871 22.79275 1.370632 0.198102 -0.155597
5.87192 0.26042 22.79281 -0.857206 1.088920 -0.156612
4.16797 4.94455 16.37894 -0.159234 -2.121982 0.182405
1.01717 1.13737 16.37897 1.915749 0.923825 0.181714
5.88966 0.31222 16.37918 -1.756460 1.198085 0.180280
4.20981 4.75429 9.88198 -0.281418 -1.476152 1.657686
1.16110 1.26869 9.88202 1.417350 0.495077 1.657418
5.70410 0.37119 9.88196 -1.137478 0.981356 1.657246
5.44870 2.43165 31.01174 -0.446332 -0.528951 -0.332105
2.55324 3.50238 31.01142 0.676758 -0.121324 -0.327234
3.07309 0.46024 31.01152 -0.230374 0.652713 -0.333185
5.21498 2.26631 24.56250 -0.385426 1.191660 -0.209701
2.81308 3.38316 24.56242 -0.838857 -0.928798 -0.208938
3.04691 0.74469 24.56250 1.224183 -0.262485 -0.209646
5.18962 2.23284 18.37892 0.094096 1.330350 -0.839354
2.85477 3.37799 18.37894 -1.199066 -0.584583 -0.840344
3.03047 0.78345 18.37891 1.106500 -0.747211 -0.839471
5.25748 2.28590 11.96129 -1.334097 0.539843 0.337391
2.77487 3.41020 11.96128 0.200123 -1.423716 0.338302
3.04263 0.69805 11.96129 1.135408 0.885574 0.337305
-0.64928 5.71387 27.74910 1.287360 -0.757855 -0.472490
-0.93205 2.97487 27.74911 0.012011 1.494950 -0.471949
1.58149 4.09949 27.74900 -1.299233 -0.734353 -0.472515
-0.66087 5.61891 21.46809 1.215211 0.700312 -0.608187
-0.84404 3.01238 21.46805 -1.213739 0.702170 -0.608522
1.50495 4.15694 21.46807 -0.002080 -1.402170 -0.608550
-0.67544 5.63041 15.22955 1.485040 0.163698 -0.468155
-0.84681 2.99411 15.22952 -0.883074 1.202040 -0.468120
1.52218 4.16378 15.22957 -0.599979 -1.364341 -0.469273
-0.60336 5.57189 8.78876 -0.192084 -0.229985 1.434435
-0.83202 3.08567 8.78881 0.294272 -0.050486 1.435564
1.43540 4.13069 8.78878 -0.102869 0.282303 1.435120
0.52996 1.78340 38.03346 -0.001313 -0.001692 -0.097498
-----------------------------------------------------------------------------------
total drift: 0.003084 -0.000265 0.040810
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -818.9981344256 eV
energy without entropy= -818.9003271317 energy(sigma->0) = -818.96553199
d Force = 0.2001009E+00[-0.127E+00, 0.527E+00] d Energy = 0.1847885E+00 0.153E-01
d Force = 0.6929691E+02[ 0.678E+02, 0.708E+02] d Ewald = 0.6927508E+02 0.218E-01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0700: real time 0.0700
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0546: real time 0.0546
FEWALD: cpu time 0.0042: real time 0.0042
ORTHCH: cpu time 10.6952: real time 10.6961
LOOP+: cpu time 2566.4582: real time 2566.7940
--------------------------------------- Iteration 11( 1) ---------------------------------------
POTLOK: cpu time 0.1994: real time 0.1995
SETDIJ: cpu time 0.0123: real time 0.0123
EDDAV: cpu time 149.9045: real time 149.9283
CHARGE: cpu time 0.6046: real time 0.6047
MIXING: cpu time 0.0018: real time 0.0018
--------------------------------------------
LOOP: cpu time 150.7226: real time 150.7464
eigenvalue-minimisations : 2688
total energy-change (2. order) : 0.7273597E+02 (-0.3183566E+03)
number of electron 519.0000004 magnetization
augmentation part 6.5684176 magnetization
free energy = -0.746262158905E+03 energy without entropy= -0.746344176982E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 2) ---------------------------------------
POTLOK: cpu time 0.0760: real time 0.0760
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 138.3194: real time 138.3367
CHARGE: cpu time 0.5991: real time 0.5992
MIXING: cpu time 0.0022: real time 0.0022
--------------------------------------------
LOOP: cpu time 139.0034: real time 139.0207
eigenvalue-minimisations : 3164
total energy-change (2. order) :-0.3648860E+02 (-0.4747945E+02)
number of electron 518.9999968 magnetization
augmentation part 4.8440656 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1407
0.1407
free energy = -0.782750760984E+03 energy without entropy= -0.782745043964E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 3) ---------------------------------------
POTLOK: cpu time 0.0649: real time 0.0649
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 137.2798: real time 137.2998
CHARGE: cpu time 0.5897: real time 0.5897
MIXING: cpu time 0.0024: real time 0.0024
--------------------------------------------
LOOP: cpu time 137.9433: real time 137.9634
eigenvalue-minimisations : 3444
total energy-change (2. order) : 0.2929918E+02 (-0.7585193E+01)
number of electron 519.0000002 magnetization
augmentation part 6.6623199 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2520
0.3216 0.1824
free energy = -0.753451581067E+03 energy without entropy= -0.753537982801E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 4) ---------------------------------------
POTLOK: cpu time 0.0628: real time 0.0628
SETDIJ: cpu time 0.0071: real time 0.0071
EDDAV: cpu time 166.9885: real time 167.0267
CHARGE: cpu time 3.0953: real time 3.0964
MIXING: cpu time 0.0022: real time 0.0022
--------------------------------------------
LOOP: cpu time 170.1560: real time 170.1953
eigenvalue-minimisations : 3304
total energy-change (2. order) :-0.1253753E+02 (-0.1625944E+02)
number of electron 518.9999970 magnetization
augmentation part 4.7901710 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8274
1.1864 1.1864 0.1095
free energy = -0.765989109318E+03 energy without entropy= -0.765968102315E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 5) ---------------------------------------
POTLOK: cpu time 0.0730: real time 0.0730
SETDIJ: cpu time 0.0102: real time 0.0102
EDDAV: cpu time 157.9217: real time 157.9415
CHARGE: cpu time 0.5618: real time 0.5619
MIXING: cpu time 0.0021: real time 0.0021
--------------------------------------------
LOOP: cpu time 158.5688: real time 158.5886
eigenvalue-minimisations : 3892
total energy-change (2. order) :-0.6012154E+02 (-0.2852969E+02)
number of electron 519.0000016 magnetization
augmentation part 4.9564369 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6934
1.2530 1.2530 0.1101 0.1577
free energy = -0.826110645665E+03 energy without entropy= -0.826036778061E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 6) ---------------------------------------
POTLOK: cpu time 0.0732: real time 0.0732
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 195.2920: real time 195.3224
CHARGE: cpu time 0.6396: real time 0.6396
MIXING: cpu time 0.0023: real time 0.0023
--------------------------------------------
LOOP: cpu time 196.0138: real time 196.0441
eigenvalue-minimisations : 4060
total energy-change (2. order) : 0.6549133E+02 (-0.6151576E+02)
number of electron 519.0000005 magnetization
augmentation part 6.6123697 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7167
1.4005 1.4005 0.5492 0.1168 0.1168
free energy = -0.760619310928E+03 energy without entropy= -0.760664562703E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 7) ---------------------------------------
POTLOK: cpu time 0.0768: real time 0.0768
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 134.7324: real time 134.7470
CHARGE: cpu time 0.6420: real time 0.6421
MIXING: cpu time 0.0027: real time 0.0027
--------------------------------------------
LOOP: cpu time 135.4608: real time 135.4754
eigenvalue-minimisations : 3444
total energy-change (2. order) :-0.3041492E+00 (-0.2792149E+01)
number of electron 519.0000007 magnetization
augmentation part 6.6730995 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6681
1.3875 1.3875 0.5003 0.5003 0.1166 0.1166
free energy = -0.760923460144E+03 energy without entropy= -0.760945566611E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 8) ---------------------------------------
POTLOK: cpu time 0.0627: real time 0.0627
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 153.8297: real time 153.8478
CHARGE: cpu time 0.6539: real time 0.6540
MIXING: cpu time 0.0029: real time 0.0029
--------------------------------------------
LOOP: cpu time 154.5560: real time 154.5742
eigenvalue-minimisations : 3304
total energy-change (2. order) : 0.1915285E+00 (-0.3805060E+00)
number of electron 519.0000008 magnetization
augmentation part 6.5990537 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6805
1.3626 1.3626 0.6645 0.6645 0.4770 0.1162 0.1162
free energy = -0.760731931683E+03 energy without entropy= -0.760742419070E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 9) ---------------------------------------
POTLOK: cpu time 0.0783: real time 0.0783
SETDIJ: cpu time 0.0084: real time 0.0084
EDDAV: cpu time 159.6138: real time 159.6324
CHARGE: cpu time 0.6021: real time 0.6022
MIXING: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 160.3055: real time 160.3243
eigenvalue-minimisations : 3584
total energy-change (2. order) : 0.7556696E+00 (-0.1375810E+00)
number of electron 519.0000007 magnetization
augmentation part 6.5951349 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7363
1.3018 1.3018 1.0171 1.0171 0.5101 0.5101 0.1162 0.1162
free energy = -0.759976262100E+03 energy without entropy= -0.760017325590E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 10) ---------------------------------------
POTLOK: cpu time 0.0727: real time 0.0727
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 158.7918: real time 158.8083
CHARGE: cpu time 0.7140: real time 0.7140
MIXING: cpu time 0.0036: real time 0.0036
--------------------------------------------
LOOP: cpu time 159.5887: real time 159.6053
eigenvalue-minimisations : 3724
total energy-change (2. order) : 0.1364949E+01 (-0.9450748E-01)
number of electron 519.0000007 magnetization
augmentation part 6.5600396 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8091
1.2961 1.2961 1.3687 1.3201 0.6106 0.6106 0.5471 0.1162 0.1162
free energy = -0.758611312969E+03 energy without entropy= -0.758620500251E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 11) ---------------------------------------
POTLOK: cpu time 0.0618: real time 0.0618
SETDIJ: cpu time 0.0064: real time 0.0064
EDDAV: cpu time 140.4877: real time 140.5062
CHARGE: cpu time 3.4495: real time 3.4500
MIXING: cpu time 0.0156: real time 0.0156
--------------------------------------------
LOOP: cpu time 144.0211: real time 144.0400
eigenvalue-minimisations : 3444
total energy-change (2. order) : 0.9956281E+00 (-0.6631813E-01)
number of electron 519.0000006 magnetization
augmentation part 6.5290545 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8078
1.3639 1.3639 1.5841 1.2017 0.6708 0.6708 0.1162 0.1162 0.4952 0.4952
free energy = -0.757615684847E+03 energy without entropy= -0.757565474565E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 12) ---------------------------------------
POTLOK: cpu time 0.1863: real time 0.1864
SETDIJ: cpu time 0.0128: real time 0.0128
EDDAV: cpu time 178.2368: real time 178.2567
CHARGE: cpu time 0.6289: real time 0.6290
MIXING: cpu time 0.0036: real time 0.0036
--------------------------------------------
LOOP: cpu time 179.0684: real time 179.0885
eigenvalue-minimisations : 3248
total energy-change (2. order) : 0.4376070E+00 (-0.3064252E-01)
number of electron 519.0000006 magnetization
augmentation part 6.5162820 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8328
1.5446 1.5446 1.5812 1.2357 0.7725 0.7725 0.5522 0.5522 0.1162 0.1162
0.3726
free energy = -0.757178077830E+03 energy without entropy= -0.757181182317E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 13) ---------------------------------------
POTLOK: cpu time 0.0625: real time 0.0625
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 111.9776: real time 111.9891
CHARGE: cpu time 2.3586: real time 2.3587
MIXING: cpu time 0.0039: real time 0.0039
--------------------------------------------
LOOP: cpu time 114.4092: real time 114.4208
eigenvalue-minimisations : 3108
total energy-change (2. order) : 0.7461345E+00 (-0.1175160E-01)
number of electron 519.0000006 magnetization
augmentation part 6.5006765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9026
1.9644 1.9644 1.3536 1.3536 0.9157 0.9157 0.6182 0.6182 0.6025 0.1162
0.1162 0.2918
free energy = -0.756431943379E+03 energy without entropy= -0.756382417006E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 14) ---------------------------------------
POTLOK: cpu time 0.0634: real time 0.0634
SETDIJ: cpu time 0.0073: real time 0.0073
EDDAV: cpu time 150.6381: real time 150.6545
CHARGE: cpu time 0.6042: real time 0.6042
MIXING: cpu time 0.0041: real time 0.0041
--------------------------------------------
LOOP: cpu time 151.3170: real time 151.3335
eigenvalue-minimisations : 3220
total energy-change (2. order) : 0.1211815E+01 (-0.2469361E-01)
number of electron 519.0000006 magnetization
augmentation part 6.4743762 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9126
2.1480 2.1480 1.3641 1.3641 0.9499 0.9499 0.6364 0.6364 0.5685 0.5685
0.1162 0.1162 0.2982
free energy = -0.755220128862E+03 energy without entropy= -0.755180984014E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 15) ---------------------------------------
POTLOK: cpu time 0.0636: real time 0.0636
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 148.8983: real time 148.9133
CHARGE: cpu time 3.8067: real time 3.8071
MIXING: cpu time 0.0194: real time 0.0194
--------------------------------------------
LOOP: cpu time 152.7947: real time 152.8101
eigenvalue-minimisations : 3416
total energy-change (2. order) : 0.4729540E+00 (-0.4242498E-02)
number of electron 519.0000005 magnetization
augmentation part 6.4657314 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8981
2.1698 2.1698 1.3768 1.3768 0.9687 0.9687 0.6859 0.6859 0.1162 0.1162
0.5644 0.5644 0.5150 0.2939
free energy = -0.754747174851E+03 energy without entropy= -0.754707039622E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 16) ---------------------------------------
POTLOK: cpu time 0.1801: real time 0.1801
SETDIJ: cpu time 0.0110: real time 0.0110
EDDAV: cpu time 144.2339: real time 144.2485
CHARGE: cpu time 0.6035: real time 0.6037
MIXING: cpu time 0.0045: real time 0.0045
--------------------------------------------
LOOP: cpu time 145.0330: real time 145.0477
eigenvalue-minimisations : 3248
total energy-change (2. order) : 0.2030635E+00 (-0.5749013E-03)
number of electron 519.0000005 magnetization
augmentation part 6.4628807 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0903
3.0731 3.0731 1.3447 1.3447 1.3862 1.3862 0.8221 0.8221 0.6654 0.6654
0.6213 0.6213 0.1162 0.1162 0.2962
free energy = -0.754544111377E+03 energy without entropy= -0.754502377441E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 17) ---------------------------------------
POTLOK: cpu time 0.0686: real time 0.0686
SETDIJ: cpu time 0.0100: real time 0.0100
EDDAV: cpu time 158.9041: real time 158.9181
CHARGE: cpu time 0.6828: real time 0.6829
MIXING: cpu time 0.0046: real time 0.0046
--------------------------------------------
LOOP: cpu time 159.6701: real time 159.6842
eigenvalue-minimisations : 3052
total energy-change (2. order) : 0.1573354E+01 (-0.2594119E-01)
number of electron 519.0000005 magnetization
augmentation part 6.4380668 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
3.5722 3.5722 1.3923 1.3923 1.5720 1.2237 0.8805 0.8805 0.1162 0.1162
0.6660 0.6660 0.6048 0.6048 0.5958 0.2961
free energy = -0.752970757341E+03 energy without entropy= -0.752927186663E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 18) ---------------------------------------
POTLOK: cpu time 0.0624: real time 0.0624
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 150.1088: real time 150.1426
CHARGE: cpu time 0.5996: real time 0.5996
MIXING: cpu time 0.0053: real time 0.0052
--------------------------------------------
LOOP: cpu time 150.7828: real time 150.8166
eigenvalue-minimisations : 3080
total energy-change (2. order) : 0.6169597E+00 (-0.5993553E-02)
number of electron 519.0000005 magnetization
augmentation part 6.4300822 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1383
3.7437 3.7437 1.4482 1.4482 1.5405 1.2814 0.8639 0.8639 0.7382 0.7382
0.1162 0.1162 0.6302 0.6302 0.5760 0.5760 0.2961
free energy = -0.752353797614E+03 energy without entropy= -0.752312435897E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 19) ---------------------------------------
POTLOK: cpu time 0.0807: real time 0.0807
SETDIJ: cpu time 0.0085: real time 0.0085
EDDAV: cpu time 132.4390: real time 132.4530
CHARGE: cpu time 3.8899: real time 3.8904
MIXING: cpu time 0.0220: real time 0.0220
--------------------------------------------
LOOP: cpu time 136.4401: real time 136.4546
eigenvalue-minimisations : 3080
total energy-change (2. order) : 0.3550256E+00 (-0.1787319E-02)
number of electron 519.0000005 magnetization
augmentation part 6.4217557 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1978
4.1593 4.1593 1.5882 1.5882 1.4218 1.4218 1.0453 1.0453 0.1162 0.1162
0.7921 0.7921 0.6668 0.6668 0.6142 0.6142 0.2961 0.4561
free energy = -0.751998771976E+03 energy without entropy= -0.751958646947E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 20) ---------------------------------------
POTLOK: cpu time 0.1799: real time 0.1800
SETDIJ: cpu time 0.0136: real time 0.0136
EDDAV: cpu time 139.4347: real time 139.4582
CHARGE: cpu time 0.6027: real time 0.6027
MIXING: cpu time 0.0054: real time 0.0054
--------------------------------------------
LOOP: cpu time 140.2362: real time 140.2599
eigenvalue-minimisations : 3136
total energy-change (2. order) : 0.7182015E+00 (-0.8182204E-02)
number of electron 519.0000004 magnetization
augmentation part 6.4029022 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2632
4.8416 4.8416 1.6464 1.6464 1.3672 1.3672 1.2283 1.2283 0.8398 0.8398
0.1162 0.1162 0.6814 0.6814 0.6179 0.6179 0.6027 0.2961 0.4240
free energy = -0.751280570434E+03 energy without entropy= -0.751238876788E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 21) ---------------------------------------
POTLOK: cpu time 0.0624: real time 0.0624
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 135.1812: real time 135.1989
CHARGE: cpu time 2.9188: real time 2.9188
MIXING: cpu time 0.0236: real time 0.0237
--------------------------------------------
LOOP: cpu time 138.1926: real time 138.2104
eigenvalue-minimisations : 3024
total energy-change (2. order) : 0.6905959E+00 (-0.6522457E-02)
number of electron 519.0000003 magnetization
augmentation part 6.3739722 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2045
4.8566 4.8566 1.6524 1.6524 1.3674 1.3674 1.2289 1.2289 0.8371 0.8371
0.1162 0.1162 0.6804 0.6804 0.6150 0.6150 0.5953 0.2961 0.4262 0.0644
free energy = -0.750589974577E+03 energy without entropy= -0.750575825072E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 22) ---------------------------------------
POTLOK: cpu time 0.1818: real time 0.1819
SETDIJ: cpu time 0.0118: real time 0.0118
EDDAV: cpu time 148.7962: real time 148.8119
CHARGE: cpu time 0.6047: real time 0.6048
MIXING: cpu time 0.0059: real time 0.0059
--------------------------------------------
LOOP: cpu time 149.6004: real time 149.6162
eigenvalue-minimisations : 3304
total energy-change (2. order) : 0.2485745E-01 (-0.1045934E-02)
number of electron 519.0000000 magnetization
augmentation part 6.2666252 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1527
4.7389 4.7389 1.6134 1.6134 1.3996 1.3996 1.1893 1.1893 0.8332 0.8332
0.6811 0.6811 0.6432 0.6267 0.6267 0.1162 0.1162 0.2961 0.4185 0.2259
0.2259
free energy = -0.750565117130E+03 energy without entropy= -0.750492371772E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 23) ---------------------------------------
POTLOK: cpu time 0.0622: real time 0.0622
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 159.6166: real time 159.6403
CHARGE: cpu time 3.7699: real time 3.7702
MIXING: cpu time 0.0243: real time 0.0243
--------------------------------------------
LOOP: cpu time 163.4800: real time 163.5040
eigenvalue-minimisations : 3248
total energy-change (2. order) :-0.3216101E+00 (-0.2753583E-01)
number of electron 519.0000004 magnetization
augmentation part 6.3979134 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1304
4.5337 4.5337 1.6003 1.6003 1.3827 1.3827 1.1227 1.1227 1.0251 1.0251
0.7068 0.7068 0.1162 0.1162 0.6339 0.6339 0.5905 0.5905 0.2961 0.4055
0.3721 0.3721
free energy = -0.750886727235E+03 energy without entropy= -0.750857490384E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 24) ---------------------------------------
POTLOK: cpu time 0.1828: real time 0.1828
SETDIJ: cpu time 0.0117: real time 0.0117
EDDAV: cpu time 137.8469: real time 137.8603
CHARGE: cpu time 0.6048: real time 0.6049
MIXING: cpu time 0.0063: real time 0.0063
--------------------------------------------
LOOP: cpu time 138.6527: real time 138.6661
eigenvalue-minimisations : 3276
total energy-change (2. order) :-0.1119204E-01 (-0.9425039E-03)
number of electron 519.0000004 magnetization
augmentation part 6.4037413 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1757
4.6200 4.6200 1.6571 1.6571 1.4703 1.4703 1.4922 1.4922 1.0412 1.0412
0.7937 0.7937 0.6754 0.6754 0.6597 0.6294 0.6294 0.1162 0.1162 0.2961
0.4115 0.3410 0.3410
free energy = -0.750897919276E+03 energy without entropy= -0.750883580074E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 25) ---------------------------------------
POTLOK: cpu time 0.0627: real time 0.0627
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 164.6373: real time 164.6562
CHARGE: cpu time 3.9093: real time 3.9096
MIXING: cpu time 0.0269: real time 0.0269
--------------------------------------------
LOOP: cpu time 168.6431: real time 168.6623
eigenvalue-minimisations : 3920
total energy-change (2. order) :-0.4991804E-01 (-0.2541053E-02)
number of electron 519.0000004 magnetization
augmentation part 6.4101201 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2165
4.9016 4.9016 2.2801 1.7258 1.7258 1.5381 1.5381 1.0678 1.0678 0.1162
0.1162 0.9304 0.8856 0.8856 0.7293 0.7293 0.6900 0.6900 0.6439 0.6439
0.2961 0.4108 0.3408 0.3408
free energy = -0.750947837314E+03 energy without entropy= -0.750940975713E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 26) ---------------------------------------
POTLOK: cpu time 0.1958: real time 0.1958
SETDIJ: cpu time 0.0117: real time 0.0117
EDDAV: cpu time 142.2301: real time 142.2457
CHARGE: cpu time 0.6047: real time 0.6048
MIXING: cpu time 0.0070: real time 0.0070
--------------------------------------------
LOOP: cpu time 143.0493: real time 143.0650
eigenvalue-minimisations : 3080
total energy-change (2. order) : 0.2521383E+00 (-0.8814813E-03)
number of electron 519.0000005 magnetization
augmentation part 6.4537662 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1783
4.9328 4.9328 2.2576 1.6627 1.6627 1.4233 1.4233 1.1367 1.1367 0.9976
0.9976 0.8240 0.7198 0.7198 0.1162 0.1162 0.6546 0.6546 0.6188 0.6188
0.2961 0.4599 0.4113 0.3422 0.3422
free energy = -0.750695698993E+03 energy without entropy= -0.750745373502E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 27) ---------------------------------------
POTLOK: cpu time 0.0625: real time 0.0625
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 147.5280: real time 147.5488
CHARGE: cpu time 0.8239: real time 0.8240
MIXING: cpu time 0.0074: real time 0.0074
--------------------------------------------
LOOP: cpu time 148.4287: real time 148.4495
eigenvalue-minimisations : 3024
total energy-change (2. order) : 0.1465838E+00 (-0.6247049E-03)
number of electron 519.0000005 magnetization
augmentation part 6.3099825 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1478
5.0274 5.0274 2.3085 1.5506 1.5506 1.5547 1.5547 1.1343 1.1343 0.9062
0.8159 0.8159 0.7447 0.7447 0.6646 0.6646 0.6628 0.6628 0.1162 0.1162
0.4828 0.2961 0.4117 0.3414 0.3414 0.2126
free energy = -0.750549115157E+03 energy without entropy= -0.750519122437E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 28) ---------------------------------------
POTLOK: cpu time 0.0634: real time 0.0634
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 131.7325: real time 131.7540
CHARGE: cpu time 0.6040: real time 0.6042
MIXING: cpu time 0.0074: real time 0.0074
--------------------------------------------
LOOP: cpu time 132.4140: real time 132.4358
eigenvalue-minimisations : 3024
total energy-change (2. order) :-0.2054492E+00 (-0.1628041E+00)
number of electron 518.9999992 magnetization
augmentation part 5.5213449 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1044
5.0253 5.0253 2.2863 1.5544 1.5544 1.5349 1.5349 1.1350 1.1350 0.8944
0.8362 0.8362 0.7413 0.7413 0.6676 0.6676 0.6599 0.6599 0.5339 0.4112
0.2961 0.1162 0.1162 0.3415 0.3415 0.0553 0.1169
free energy = -0.750754564381E+03 energy without entropy= -0.750512496378E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 29) ---------------------------------------
POTLOK: cpu time 0.0620: real time 0.0620
SETDIJ: cpu time 0.0065: real time 0.0065
EDDAV: cpu time 173.1801: real time 173.2093
CHARGE: cpu time 0.6020: real time 0.6021
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 173.8587: real time 173.8879
eigenvalue-minimisations : 4144
total energy-change (2. order) : 0.1450583E+00 (-0.3544282E+00)
number of electron 519.0000006 magnetization
augmentation part 6.4709592 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1078
4.9785 4.9785 2.2308 1.6532 1.6532 1.3105 1.3105 0.9703 0.9703 1.0956
1.0956 0.9458 0.7056 0.7056 0.8009 0.8009 0.7704 0.7704 0.6570 0.6570
0.1162 0.1162 0.2961 0.4108 0.3407 0.3407 0.1691 0.1691
free energy = -0.750609506049E+03 energy without entropy= -0.750673747879E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 30) ---------------------------------------
POTLOK: cpu time 0.0627: real time 0.0627
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 166.9828: real time 167.0002
CHARGE: cpu time 0.6551: real time 0.6552
MIXING: cpu time 0.0082: real time 0.0082
--------------------------------------------
LOOP: cpu time 167.7156: real time 167.7331
eigenvalue-minimisations : 3024
total energy-change (2. order) : 0.5671136E-01 (-0.2159072E-01)
number of electron 519.0000000 magnetization
augmentation part 6.0672441 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1013
5.0085 5.0085 2.3470 1.6864 1.6864 1.3587 1.3587 1.0784 1.0784 1.0800
1.0800 0.9113 0.9113 0.8912 0.7151 0.7151 0.6891 0.6891 0.6450 0.6450
0.1162 0.1162 0.2961 0.4105 0.4071 0.3406 0.3406 0.1641 0.1641
free energy = -0.750552794690E+03 energy without entropy= -0.750426157506E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 31) ---------------------------------------
POTLOK: cpu time 0.0632: real time 0.0632
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 125.6956: real time 125.7079
CHARGE: cpu time 0.6061: real time 0.6061
MIXING: cpu time 0.0083: real time 0.0083
--------------------------------------------
LOOP: cpu time 126.3800: real time 126.3923
eigenvalue-minimisations : 3080
total energy-change (2. order) : 0.1777644E-01 (-0.2583758E-02)
number of electron 519.0000002 magnetization
augmentation part 6.2081517 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1246
5.0882 5.0882 2.4194 1.7510 1.7510 1.4365 1.4365 1.2475 1.2475 1.0914
1.0914 0.9659 0.9659 0.9379 0.7436 0.7436 0.6656 0.6656 0.6397 0.6397
0.6424 0.1162 0.1162 0.5327 0.2961 0.4108 0.3409 0.3409 0.1631 0.1631
free energy = -0.750535018253E+03 energy without entropy= -0.750460463066E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 32) ---------------------------------------
POTLOK: cpu time 0.0634: real time 0.0634
SETDIJ: cpu time 0.0068: real time 0.0067
EDDAV: cpu time 138.5611: real time 138.5781
CHARGE: cpu time 0.5991: real time 0.5991
MIXING: cpu time 0.0089: real time 0.0089
--------------------------------------------
LOOP: cpu time 139.2392: real time 139.2563
eigenvalue-minimisations : 3024
total energy-change (2. order) :-0.3260813E-01 (-0.7931759E-02)
number of electron 518.9999998 magnetization
augmentation part 5.9869105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1283
5.1619 5.1619 2.4190 1.9208 1.9208 1.2172 1.2172 1.4255 1.4255 1.0982
1.0982 1.0805 1.0805 0.9201 0.7683 0.7683 0.6859 0.6859 0.6604 0.6604
0.6493 0.6493 0.1162 0.1162 0.3409 0.3409 0.1634 0.1634 0.4108 0.2961
0.3541
free energy = -0.750567626387E+03 energy without entropy= -0.750418908161E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 33) ---------------------------------------
POTLOK: cpu time 0.0629: real time 0.0629
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 139.8305: real time 139.8458
CHARGE: cpu time 3.6357: real time 3.6363
MIXING: cpu time 0.0305: real time 0.0305
--------------------------------------------
LOOP: cpu time 143.5664: real time 143.5823
eigenvalue-minimisations : 3024
total energy-change (2. order) : 0.1742434E-02 (-0.3248657E-01)
number of electron 519.0000004 magnetization
augmentation part 6.3946603 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1281
5.2833 5.2833 2.1530 1.8315 1.8315 1.1910 1.1910 1.6075 1.3021 1.3021
1.0386 1.0386 1.1576 1.1576 0.8941 0.7620 0.7620 0.6879 0.6879 0.6626
0.6626 0.6491 0.6491 0.1162 0.1162 0.3409 0.3409 0.1633 0.1633 0.2961
0.4108 0.3663
free energy = -0.750565883953E+03 energy without entropy= -0.750579709992E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 34) ---------------------------------------
POTLOK: cpu time 0.1739: real time 0.1739
SETDIJ: cpu time 0.0111: real time 0.0111
EDDAV: cpu time 130.4211: real time 130.4362
CHARGE: cpu time 3.9602: real time 3.9609
MIXING: cpu time 0.0338: real time 0.0338
--------------------------------------------
LOOP: cpu time 134.6001: real time 134.6160
eigenvalue-minimisations : 3024
total energy-change (2. order) :-0.4548606E-01 (-0.5520065E-01)
number of electron 518.9999994 magnetization
augmentation part 5.8526078 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1262
5.3522 5.3522 2.1345 2.1345 1.8284 1.8284 1.1948 1.1948 1.3913 1.3913
1.2430 1.0309 1.0309 1.0233 0.7759 0.7759 0.8359 0.6877 0.6877 0.6635
0.6635 0.6982 0.6982 0.1162 0.1162 0.3409 0.3409 0.2961 0.4108 0.3865
0.1633 0.1633 0.2132
free energy = -0.750611370011E+03 energy without entropy= -0.750429729244E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 35) ---------------------------------------
POTLOK: cpu time 0.1929: real time 0.1932
SETDIJ: cpu time 0.0135: real time 0.0135
EDDAV: cpu time 123.5143: real time 123.5304
CHARGE: cpu time 0.8056: real time 0.8057
MIXING: cpu time 0.0093: real time 0.0093
--------------------------------------------
LOOP: cpu time 124.5356: real time 124.5520
eigenvalue-minimisations : 3024
total energy-change (2. order) : 0.1293918E-01 (-0.8501409E-01)
number of electron 519.0000005 magnetization
augmentation part 6.4539259 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1300
5.3727 5.3727 2.0272 1.8008 1.8008 1.8053 1.8053 1.4792 1.4792 1.2055
1.2055 1.0335 1.0335 1.1230 0.8461 0.8461 0.7765 0.7765 0.6865 0.6865
0.7295 0.6433 0.6433 0.1162 0.1162 0.3409 0.3409 0.5503 0.1633 0.1633
0.2961 0.4120 0.4120 0.3306
free energy = -0.750598430833E+03 energy without entropy= -0.750650841756E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 36) ---------------------------------------
POTLOK: cpu time 0.0646: real time 0.0646
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 148.4205: real time 148.4411
CHARGE: cpu time 0.6039: real time 0.6039
MIXING: cpu time 0.0104: real time 0.0104
--------------------------------------------
LOOP: cpu time 149.1062: real time 149.1269
eigenvalue-minimisations : 3024
total energy-change (2. order) : 0.2598043E-01 (-0.3972558E-01)
number of electron 518.9999996 magnetization
augmentation part 5.9820931 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1323
5.4478 5.4478 2.3034 2.1920 2.1920 1.6804 1.6804 1.2437 1.2437 1.4485
1.4485 1.0378 1.0378 1.0526 0.8507 0.8507 0.7599 0.7599 0.6705 0.6705
0.6398 0.6398 0.6307 0.6307 0.1162 0.1162 0.3409 0.3409 0.1633 0.1633
0.2961 0.4277 0.4116 0.3912 0.3043
free energy = -0.750572450402E+03 energy without entropy= -0.750422027475E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 37) ---------------------------------------
POTLOK: cpu time 0.0627: real time 0.0627
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 143.3685: real time 143.3847
CHARGE: cpu time 0.6023: real time 0.6023
MIXING: cpu time 0.0106: real time 0.0106
--------------------------------------------
LOOP: cpu time 144.0507: real time 144.0670
eigenvalue-minimisations : 3024
total energy-change (2. order) :-0.1819785E-01 (-0.4492935E-01)
number of electron 519.0000005 magnetization
augmentation part 6.4402218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1358
5.4659 5.4659 2.2145 2.2145 2.2230 1.6361 1.6361 1.2739 1.2739 1.5144
1.5144 1.0254 1.0254 0.9493 0.9493 0.8316 0.8316 0.7965 0.7965 0.7679
0.6827 0.6827 0.6484 0.6484 0.5871 0.5871 0.1162 0.1162 0.3409 0.3409
0.1633 0.1633 0.2961 0.4107 0.3959 0.3033
free energy = -0.750590648253E+03 energy without entropy= -0.750632429083E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 38) ---------------------------------------
POTLOK: cpu time 0.0736: real time 0.0736
SETDIJ: cpu time 0.0106: real time 0.0106
EDDAV: cpu time 131.0479: real time 131.0643
CHARGE: cpu time 3.8838: real time 3.8842
MIXING: cpu time 0.0366: real time 0.0366
--------------------------------------------
LOOP: cpu time 135.0526: real time 135.0694
eigenvalue-minimisations : 3024
total energy-change (2. order) : 0.4741654E-01 (-0.5296762E-02)
number of electron 518.9999999 magnetization
augmentation part 6.1581393 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1052
5.4660 5.4660 2.2235 2.2143 2.2143 1.6361 1.6361 1.2739 1.2739 1.5144
1.5144 1.0254 1.0254 0.9490 0.9490 0.8317 0.8317 0.7964 0.7964 0.7683
0.6827 0.6827 0.6484 0.6484 0.5871 0.5871 0.1162 0.1162 0.3409 0.3409
0.0018 0.1633 0.1633 0.2961 0.4107 0.3959 0.3033
free energy = -0.750543231716E+03 energy without entropy= -0.750447405575E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 39) ---------------------------------------
POTLOK: cpu time 0.1890: real time 0.1890
SETDIJ: cpu time 0.0121: real time 0.0121
EDDAV: cpu time 148.3104: real time 148.3298
CHARGE: cpu time 3.6077: real time 3.6079
MIXING: cpu time 0.0352: real time 0.0352
--------------------------------------------
LOOP: cpu time 152.1544: real time 152.1740
eigenvalue-minimisations : 3024
total energy-change (2. order) :-0.2015493E-01 (-0.3596223E-02)
number of electron 519.0000003 magnetization
augmentation part 6.3768773 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1207
5.4418 5.4418 2.3386 2.1978 2.1978 1.5958 1.5958 1.2941 1.2941 1.4778
1.4778 1.1277 1.1277 1.0283 1.0283 0.9181 0.9181 0.8061 0.8061 0.1162
0.1162 0.7000 0.7000 0.6618 0.6618 0.7066 0.6340 0.6340 0.5626 0.5626
0.3409 0.3409 0.1633 0.1633 0.2961 0.4107 0.3959 0.3047
free energy = -0.750563386643E+03 energy without entropy= -0.750564597397E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 40) ---------------------------------------
POTLOK: cpu time 0.1729: real time 0.1731
SETDIJ: cpu time 0.0117: real time 0.0117
EDDAV: cpu time 126.5516: real time 126.5660
CHARGE: cpu time 0.6021: real time 0.6023
MIXING: cpu time 0.0119: real time 0.0119
--------------------------------------------
LOOP: cpu time 127.3501: real time 127.3649
eigenvalue-minimisations : 3024
total energy-change (2. order) : 0.2148120E-01 (-0.2343816E-02)
number of electron 518.9999999 magnetization
augmentation part 6.1896654 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1421
5.4714 5.4714 2.4088 2.4088 2.3382 1.6614 1.6614 1.5371 1.5371 1.2755
1.2755 1.3505 1.3505 1.0242 1.0242 0.8821 0.8821 0.9235 0.9235 0.7616
0.7616 0.1162 0.1162 0.6775 0.6775 0.6457 0.6457 0.6658 0.6107 0.6107
0.3409 0.3409 0.1633 0.1633 0.2961 0.4354 0.4107 0.3921 0.3046
free energy = -0.750541905440E+03 energy without entropy= -0.750456477707E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 41) ---------------------------------------
POTLOK: cpu time 0.0628: real time 0.0628
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 130.8465: real time 130.8604
CHARGE: cpu time 1.0239: real time 1.0239
MIXING: cpu time 0.0368: real time 0.0368
--------------------------------------------
LOOP: cpu time 131.9768: real time 131.9908
eigenvalue-minimisations : 3024
total energy-change (2. order) :-0.8072729E-02 (-0.1235476E-02)
number of electron 519.0000002 magnetization
augmentation part 6.3186984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1619
5.4828 5.4828 2.7649 2.7649 2.3744 1.8074 1.8074 1.6370 1.6370 1.2685
1.2685 1.3268 1.3268 1.0189 1.0189 0.9912 0.9912 0.9087 0.7611 0.7611
0.7902 0.7902 0.6744 0.6744 0.6509 0.6509 0.6544 0.6544 0.1162 0.1162
0.3409 0.3409 0.1633 0.1633 0.2961 0.4652 0.4264 0.4109 0.3905 0.3044
free energy = -0.750549978169E+03 energy without entropy= -0.750519667961E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 42) ---------------------------------------
POTLOK: cpu time 0.3161: real time 0.3161
SETDIJ: cpu time 0.0145: real time 0.0145
EDDAV: cpu time 140.8306: real time 140.8479
CHARGE: cpu time 0.6029: real time 0.6029
MIXING: cpu time 0.0126: real time 0.0127
--------------------------------------------
LOOP: cpu time 141.7766: real time 141.7941
eigenvalue-minimisations : 2604
total energy-change (2. order) : 0.7876637E-02 (-0.5807899E-03)
number of electron 519.0000000 magnetization
augmentation part 6.2285647 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1658
5.4838 5.4838 2.8471 2.8471 2.3729 1.9336 1.9336 1.5991 1.5991 1.2692
1.2692 1.3505 1.3505 1.0132 1.0132 0.9890 0.9890 0.9211 0.9211 0.8367
0.8367 0.7180 0.7180 0.6832 0.6832 0.7026 0.6490 0.6490 0.5868 0.1162
0.1162 0.3409 0.3409 0.1633 0.1633 0.5122 0.2961 0.4106 0.4017 0.3824
0.3044
free energy = -0.750542101532E+03 energy without entropy= -0.750471130716E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 43) ---------------------------------------
POTLOK: cpu time 0.0660: real time 0.0660
SETDIJ: cpu time 0.0065: real time 0.0065
EDDAV: cpu time 91.3038: real time 91.3131
CHARGE: cpu time 2.1744: real time 2.1746
MIXING: cpu time 0.0418: real time 0.0418
--------------------------------------------
LOOP: cpu time 93.5926: real time 93.6021
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.1818123E-02 (-0.6668657E-04)
number of electron 519.0000001 magnetization
augmentation part 6.2641353 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1622
5.4617 5.4617 2.8522 2.8522 1.9998 1.9998 2.0982 1.5971 1.5971 1.2702
1.2702 1.6098 1.2071 1.2071 1.0151 1.0151 1.0223 1.0223 0.9394 0.9394
0.7638 0.7638 0.1162 0.1162 0.7665 0.6837 0.6837 0.6664 0.6664 0.6223
0.6223 0.6320 0.3409 0.3409 0.1633 0.1633 0.4825 0.2961 0.4106 0.3972
0.3702 0.3044
free energy = -0.750543919655E+03 energy without entropy= -0.750487869958E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 44) ---------------------------------------
POTLOK: cpu time 0.1875: real time 0.1875
SETDIJ: cpu time 0.0117: real time 0.0117
EDDAV: cpu time 115.6861: real time 115.7003
CHARGE: cpu time 0.7723: real time 0.7724
MIXING: cpu time 0.0135: real time 0.0135
--------------------------------------------
LOOP: cpu time 116.6711: real time 116.6855
eigenvalue-minimisations : 2408
total energy-change (2. order) : 0.9277257E-03 (-0.1056861E-04)
number of electron 519.0000001 magnetization
augmentation part 6.2468388 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1654
5.4681 5.4681 3.1205 3.1205 2.0217 2.0217 1.9034 1.9034 1.5826 1.5826
1.2711 1.2711 1.2852 1.2852 1.0288 1.0288 1.0277 1.0277 0.9014 0.9014
0.7439 0.7439 0.7055 0.7055 0.6514 0.6514 0.6972 0.6528 0.6528 0.6108
0.6108 0.1162 0.1162 0.3409 0.3409 0.1633 0.1633 0.2961 0.4547 0.4106
0.3965 0.3599 0.3043
free energy = -0.750542991930E+03 energy without entropy= -0.750479345722E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 45) ---------------------------------------
POTLOK: cpu time 0.0717: real time 0.0717
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 112.3597: real time 112.3720
CHARGE: cpu time 0.7865: real time 0.7866
MIXING: cpu time 0.0155: real time 0.0155
--------------------------------------------
LOOP: cpu time 113.2402: real time 113.2526
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.2381382E-03 (-0.1130309E-05)
number of electron 519.0000001 magnetization
augmentation part 6.2502660 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1586
5.4656 5.4656 3.1429 3.1429 2.2151 2.2151 1.6343 1.6343 1.7807 1.2713
1.2713 1.4398 1.4398 1.3181 1.0351 1.0351 1.0866 1.0866 0.8126 0.8126
0.8607 0.8607 0.6942 0.6942 0.6872 0.6872 0.7037 0.7037 0.6525 0.6525
0.1162 0.1162 0.3409 0.3409 0.5708 0.1633 0.1633 0.2961 0.4633 0.4336
0.4107 0.3973 0.3582 0.3043
free energy = -0.750543230068E+03 energy without entropy= -0.750481056503E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 46) ---------------------------------------
POTLOK: cpu time 0.0808: real time 0.0808
SETDIJ: cpu time 0.0082: real time 0.0082
EDDAV: cpu time 122.0167: real time 122.0360
CHARGE: cpu time 0.6048: real time 0.6051
MIXING: cpu time 0.0143: real time 0.0143
--------------------------------------------
LOOP: cpu time 122.7248: real time 122.7444
eigenvalue-minimisations : 2436
total energy-change (2. order) : 0.6873905E-03 (-0.7364722E-05)
number of electron 519.0000000 magnetization
augmentation part 6.2141475 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1485
4.7015 4.7015 2.6938 2.3758 2.3758 1.5987 1.5987 1.7742 1.5403 1.5403
1.4595 1.4595 1.2291 1.2291 1.2570 1.2570 0.8560 0.8560 0.9370 0.9370
0.3153 0.3153 0.0425 0.0425 0.1399 0.6432 0.6432 0.8205 0.8205 0.7052
0.7052 0.5847 0.5847 0.6284 0.6284 0.2968 0.3617 0.4676 0.4088 0.4088
free energy = -0.750542542677E+03 energy without entropy= -0.750465448874E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 47) ---------------------------------------
POTLOK: cpu time 0.0655: real time 0.0655
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 99.3570: real time 99.3675
CHARGE: cpu time 0.7300: real time 0.7302
MIXING: cpu time 0.0130: real time 0.0130
--------------------------------------------
LOOP: cpu time 100.1720: real time 100.1827
eigenvalue-minimisations : 2268
total energy-change (2. order) :-0.6408164E-03 (-0.5526138E-05)
number of electron 519.0000001 magnetization
augmentation part 6.2463257 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1515
4.7121 4.7121 2.5015 2.5015 2.7265 1.7124 1.7124 1.5516 1.5516 1.7820
1.3465 1.3465 1.5077 1.3807 1.3807 0.9847 0.9847 0.0413 0.0413 0.3513
0.3513 0.1064 0.8434 0.8434 0.9517 0.6396 0.6396 0.8309 0.8309 0.6391
0.6391 0.6875 0.6875 0.6399 0.6399 0.5083 0.3226 0.3762 0.3762 0.4230
0.4058
free energy = -0.750543183494E+03 energy without entropy= -0.750479630938E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 48) ---------------------------------------
POTLOK: cpu time 0.0670: real time 0.0670
SETDIJ: cpu time 0.0063: real time 0.0063
EDDAV: cpu time 119.9953: real time 120.0209
CHARGE: cpu time 1.4651: real time 1.4654
MIXING: cpu time 0.0135: real time 0.0135
--------------------------------------------
LOOP: cpu time 121.5473: real time 121.5731
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.5530373E-03 (-0.5003154E-05)
number of electron 519.0000000 magnetization
augmentation part 6.2133729 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1341
4.7098 4.7098 2.8229 2.5538 2.5538 1.7013 1.7013 1.7722 1.5447 1.5447
1.4734 1.4734 1.3623 1.3623 1.3855 1.0249 1.0249 0.8207 0.8207 0.0540
0.0540 0.6736 0.6736 0.1630 0.1630 0.3630 0.3630 0.9100 0.8332 0.8332
0.6057 0.6057 0.6793 0.6793 0.6730 0.6730 0.2837 0.2837 0.5238 0.3668
0.4023 0.4116
free energy = -0.750542630456E+03 energy without entropy= -0.750465563513E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 49) ---------------------------------------
POTLOK: cpu time 0.0757: real time 0.0757
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 96.8297: real time 96.8396
CHARGE: cpu time 3.7002: real time 3.7005
MIXING: cpu time 0.0411: real time 0.0411
--------------------------------------------
LOOP: cpu time 100.6533: real time 100.6636
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.7500725E-03 (-0.5384132E-05)
number of electron 519.0000001 magnetization
augmentation part 6.2501872 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1239
4.6126 4.6126 2.8623 2.5544 2.5544 1.6879 1.6879 1.5103 1.5103 1.6577
1.6577 1.4716 1.4716 1.3208 1.3208 1.0445 1.0445 0.4387 0.4387 0.0418
0.0418 0.1424 0.4336 0.4336 0.8207 0.8207 0.6851 0.6851 0.8710 0.8377
0.8377 0.6159 0.6159 0.6901 0.6901 0.6571 0.6571 0.2773 0.3498 0.3498
0.5024 0.4002 0.4102
free energy = -0.750543380529E+03 energy without entropy= -0.750481676073E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 50) ---------------------------------------
POTLOK: cpu time 0.1835: real time 0.1835
SETDIJ: cpu time 0.0126: real time 0.0126
EDDAV: cpu time 101.5481: real time 101.5596
CHARGE: cpu time 0.6070: real time 0.6070
MIXING: cpu time 0.0144: real time 0.0144
--------------------------------------------
LOOP: cpu time 102.3657: real time 102.3772
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.4686863E-03 (-0.1059307E-04)
number of electron 519.0000000 magnetization
augmentation part 6.1966708 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1408
4.3932 4.3932 2.9138 2.6824 2.6824 1.9117 1.9117 1.9036 1.9036 1.5379
1.5379 1.4111 1.4111 1.2161 1.2161 1.0993 1.0993 0.9000 0.9000 0.2610
0.2610 0.0524 0.0524 0.8196 0.8196 0.6866 0.6866 0.1645 0.8437 0.8437
0.6588 0.6588 0.7682 0.6936 0.6936 0.7199 0.6973 0.4284 0.4284 0.2745
0.4679 0.3832 0.3994 0.4090
free energy = -0.750542911842E+03 energy without entropy= -0.750459313415E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 51) ---------------------------------------
POTLOK: cpu time 0.0638: real time 0.0638
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 114.0215: real time 114.0517
CHARGE: cpu time 3.6162: real time 3.6165
MIXING: cpu time 0.0507: real time 0.0507
--------------------------------------------
LOOP: cpu time 117.7590: real time 117.7895
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.3948130E-04 (-0.6295903E-05)
number of electron 519.0000001 magnetization
augmentation part 6.2362271 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1169
4.9649 4.9649 2.7630 2.3550 2.3550 1.5658 1.5658 1.6362 1.6362 1.5159
1.5159 1.2133 1.2133 1.1494 1.1494 0.5194 0.5194 0.8198 0.8198 0.1932
0.1932 0.9027 0.9027 0.8512 0.8512 0.0680 0.0680 0.7090 0.7090 0.7295
0.7295 0.1547 0.2772 0.2772 0.5694 0.5694 0.4809 0.3840 0.4001 0.4123
free energy = -0.750542872361E+03 energy without entropy= -0.750475365039E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 52) ---------------------------------------
POTLOK: cpu time 0.1859: real time 0.1861
SETDIJ: cpu time 0.0115: real time 0.0115
EDDAV: cpu time 93.2658: real time 93.2791
CHARGE: cpu time 0.7982: real time 0.7985
MIXING: cpu time 0.0114: real time 0.0114
--------------------------------------------
LOOP: cpu time 94.2728: real time 94.2866
eigenvalue-minimisations : 2212
total energy-change (2. order) : 0.9738463E-04 (-0.3823609E-05)
number of electron 519.0000000 magnetization
augmentation part 6.2047565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1385
5.0416 5.0416 2.6421 2.3222 2.3222 1.7363 1.7363 1.1653 1.1653 1.5487
1.5487 1.1494 1.1494 1.3427 1.3427 1.2028 1.2028 1.2813 0.4152 0.4152
0.0665 0.0665 0.8787 0.8787 0.0981 0.8131 0.8131 0.8311 0.8311 0.1613
0.6331 0.6331 0.6779 0.6197 0.5033 0.3431 0.3972 0.3972 0.4532 0.4000
0.4106
free energy = -0.750542774977E+03 energy without entropy= -0.750462378327E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 53) ---------------------------------------
POTLOK: cpu time 0.0633: real time 0.0633
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 97.0191: real time 97.0349
CHARGE: cpu time 0.6049: real time 0.6049
MIXING: cpu time 0.0132: real time 0.0132
--------------------------------------------
LOOP: cpu time 97.7073: real time 97.7231
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.6603770E-04 (-0.3467409E-05)
number of electron 519.0000001 magnetization
augmentation part 6.2345032 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1301
4.6520 4.6520 2.5435 2.1274 2.1274 2.3065 2.3065 1.1602 1.1602 1.5251
1.5251 1.3907 1.3907 1.1644 1.1644 1.2315 1.2315 1.1919 0.6587 0.6587
0.8644 0.8644 0.2138 0.2138 0.0579 0.0579 0.8675 0.8675 0.1509 0.7704
0.7704 0.6327 0.6327 0.6861 0.5855 0.5855 0.4908 0.4279 0.3728 0.3728
0.4009 0.4106
free energy = -0.750542841014E+03 energy without entropy= -0.750474725435E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 54) ---------------------------------------
POTLOK: cpu time 0.0650: real time 0.0650
SETDIJ: cpu time 0.0083: real time 0.0083
EDDAV: cpu time 103.4988: real time 103.5110
CHARGE: cpu time 3.9469: real time 3.9470
MIXING: cpu time 0.0400: real time 0.0400
--------------------------------------------
LOOP: cpu time 107.5590: real time 107.5714
eigenvalue-minimisations : 1876
total energy-change (2. order) : 0.1353934E-03 (-0.6160650E-06)
number of electron 519.0000001 magnetization
augmentation part 6.2261371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1467
3.9891 3.9891 2.8341 2.8341 3.0234 2.3325 2.3325 1.3512 1.3512 1.6857
1.5556 1.5556 1.2864 1.2864 1.2175 1.2175 1.1099 1.1099 0.7691 0.7691
0.8654 0.8654 0.2241 0.2241 0.0505 0.0505 0.9127 0.9127 0.1552 0.7697
0.7697 0.6430 0.6430 0.6558 0.6390 0.2843 0.4918 0.4918 0.5013 0.3504
0.3975 0.3975 0.4116
free energy = -0.750542705621E+03 energy without entropy= -0.750471081747E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 55) ---------------------------------------
POTLOK: cpu time 0.2424: real time 0.2426
SETDIJ: cpu time 0.0111: real time 0.0111
EDDAV: cpu time 75.4460: real time 75.4528
--------------------------------------------
LOOP: cpu time 75.7008: real time 75.7077
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.7371498E-05 (-0.1816872E-06)
number of electron 519.0000001 magnetization
augmentation part 6.2261371 magnetization
free energy = -0.750542698249E+03 energy without entropy= -0.750470574897E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
1 -65.0362 2 -65.0379 3 -65.0357 4 -66.5938 5 -66.5933
6 -66.5934 7 -66.5821 8 -66.5821 9 -66.5818 10 -66.3087
11 -66.3081 12 -66.3087 13 -66.4161 14 -66.4166 15 -66.4159
16 -66.5246 17 -66.5248 18 -66.5246 19 -66.3821 20 -66.3818
21 -66.3818 22 -66.3493 23 -66.3494 24 -66.3488 25 -67.9849
26 -68.0262 27 -68.3262 28 -77.5495 29 -68.8180 30 -67.9289
31 -67.5339 32 -69.1074 33 -66.8591 34 -66.8589 35 -66.8534
36 -67.0258 37 -67.0256 38 -67.0253 39 -67.0266 40 -67.0265
41 -67.0262 42 -66.8619 43 -66.8618 44 -66.8613 45 -67.3716
46 -67.3711 47 -67.3714 48 -67.0793 49 -67.0789 50 -67.0791
51 -66.8454 52 -66.8444 53 -66.8447 54 -66.4935 55 -66.4935
56 -66.4928 57 -69.0773 58 -67.0624 59 -67.4339 60 -78.3998
61 -69.6980 62 -67.9982 63 -67.4084 64 -67.8340 65 -86.6521
66 -86.6527 67 -86.6517 68 -88.7293 69 -88.7294 70 -88.7292
71 -88.5289 72 -88.5288 73 -88.5287 74 -88.3872 75 -88.3876
76 -88.3876 77 -88.6653 78 -88.6637 79 -88.6654 80 -88.4413
81 -88.4413 82 -88.4412 83 -88.3228 84 -88.3224 85 -88.3226
86 -88.5176 87 -88.5176 88 -88.5174 89 -87.6548 90 -87.6551
91 -87.6539 92 -88.3810 93 -88.3811 94 -88.3806 95 -88.3725
96 -88.3729 97 -88.3725 98 -88.1810 99 -88.1807 100 -88.1808
101 -88.4671 102 -88.4676 103 -88.4678 104 -88.4132 105 -88.4131
106 -88.4132 107 -88.2582 108 -88.2580 109 -88.2582 110 -87.5528
111 -87.5534 112 -87.5522 113 -72.4566
E-fermi : 3.5992 XC(G=0): -7.5047 alpha+bet : -9.1424
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -20.3843 2.00000
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250 1.1302 2.00000
251 1.2218 2.00000
252 1.5330 2.00000
253 1.9268 2.00000
254 1.9280 2.00000
255 2.3502 2.00000
256 3.4727 1.86817
257 3.4845 1.81589
258 3.4912 1.78265
259 3.4915 1.78126
260 3.7815 -0.02664
261 3.7816 -0.02683
262 3.8154 -0.06319
263 4.2619 -0.00003
264 4.2638 -0.00003
265 4.2894 -0.00001
266 4.5724 -0.00000
267 4.6314 -0.00000
268 4.6665 -0.00000
269 4.6667 -0.00000
270 4.7341 -0.00000
271 4.7342 -0.00000
272 4.7875 -0.00000
273 4.8111 -0.00000
274 4.8489 -0.00000
275 5.0481 -0.00000
276 5.0486 -0.00000
277 5.0760 -0.00000
278 5.2094 -0.00000
279 5.2626 -0.00000
280 5.2628 -0.00000
281 5.3333 -0.00000
282 5.4469 -0.00000
283 5.4473 -0.00000
284 5.4895 -0.00000
285 5.6177 -0.00000
286 5.6179 -0.00000
287 5.6632 -0.00000
288 5.8506 -0.00000
289 5.9183 -0.00000
290 5.9657 -0.00000
291 5.9659 -0.00000
292 5.9911 -0.00000
293 5.9914 -0.00000
294 6.0705 -0.00000
295 6.0863 -0.00000
296 6.0865 -0.00000
297 6.1767 -0.00000
298 6.1768 -0.00000
299 6.2121 -0.00000
300 6.2547 -0.00000
301 6.2549 -0.00000
302 6.4241 -0.00000
303 6.4244 -0.00000
304 6.4300 -0.00000
305 6.5042 -0.00000
306 6.5550 -0.00000
307 6.5553 -0.00000
308 6.6774 -0.00000
309 6.6779 -0.00000
310 6.7784 -0.00000
311 6.9159 -0.00000
312 6.9172 -0.00000
313 6.9184 -0.00000
314 6.9988 -0.00000
315 6.9990 -0.00000
316 7.0806 -0.00000
317 7.0999 -0.00000
318 7.1003 -0.00000
319 7.1943 -0.00000
320 7.1944 -0.00000
321 7.3292 -0.00000
322 7.3294 -0.00000
323 7.4219 -0.00000
324 7.4434 -0.00000
325 7.4436 -0.00000
326 7.5229 -0.00000
327 7.5652 -0.00000
328 7.5655 -0.00000
329 7.6990 -0.00000
330 7.6992 -0.00000
331 7.7437 -0.00000
332 7.8744 -0.00000
333 7.8749 -0.00000
334 8.0187 -0.00000
335 8.0224 -0.00000
336 8.0494 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.4526 2.00000
2 -23.1392 2.00000
3 -20.3781 2.00000
4 -20.1955 2.00000
5 -19.9256 2.00000
6 -19.0838 2.00000
7 -19.0335 2.00000
8 -17.4581 2.00000
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25 -14.8992 2.00000
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31 -14.4747 2.00000
32 -14.4676 2.00000
33 -14.4067 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.6060: real time 0.6061
FORLOC: cpu time 0.0380: real time 0.0380
FORNL : cpu time 21.3572: real time 21.3586
STRESS: cpu time 144.8118: real time 144.8254
FORCOR: cpu time 0.0945: real time 0.0945
FORHAR: cpu time 0.0491: real time 0.0491
MIXING: cpu time 0.0140: real time 0.0140
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.63181 500.63181 500.63181
Ewald 190020.08710190028.23128************ 0.47313 3.18173 2.93517
Hartree196209.28866196216.33334************ 0.59963 3.16484 2.49241
E(xc) -2077.60202 -2077.60407 -2071.07579 -0.00127 -0.00089 0.00105
Local ************************383674.09449 -1.19448 -6.48491 -5.53269
n-local 783.74017 783.76570 805.55773 -0.00098 0.01305 0.01041
augment -160.24931 -160.25070 -176.88174 -0.01387 0.00161 0.00431
Kinetic 8147.38041 8147.10242 7799.32874 -0.22208 -0.00119 -0.06879
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4489040 -11.8681021 174.8255846 -0.3599205 -0.1257517 -0.1581195
in kB -9.7854319 -10.1437225 149.4242460 -0.3076257 -0.1074805 -0.1351455
external PRESSURE = 43.1650305 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1874.54
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.142E+03 -.723E+01 0.436E+03 -.136E+03 0.118E+02 -.439E+03 -.694E+01 -.303E+01 0.281E+01 -.113E-02 0.762E-03 -.135E-01
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0.608E+02 -.456E+01 0.112E+04 -.641E+02 0.725E+01 -.112E+04 0.177E+01 -.386E+00 0.530E+01 -.840E-03 -.265E-02 0.468E-01
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0.107E+02 -.776E+01 0.121E+04 -.115E+02 0.865E+01 -.121E+04 0.682E+00 -.341E+00 0.298E-03 0.311E-02 0.280E-02 0.799E-01
0.135E+01 0.132E+02 0.121E+04 -.176E+01 -.142E+02 -.121E+04 -.483E-01 0.765E+00 0.760E-02 -.395E-02 0.125E-02 0.798E-01
-.529E+00 -.626E+00 -.768E+03 0.553E+00 0.630E+00 0.768E+03 -.246E-01 -.486E-02 -.878E+00 -.166E-04 -.193E-04 0.298E-01
-----------------------------------------------------------------------------------------------
0.842E-02 -.296E-01 -.265E+02 0.435E-12 0.153E-12 -.909E-12 -.165E-02 0.329E-01 0.315E+02 -.186E-02 -.231E-02 -.496E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.11835 2.59117 32.39737 1.015420 0.257179 -0.831022
2.00687 4.13033 32.39721 -0.721987 0.740257 -0.843172
-0.88888 6.06738 32.39680 -0.287314 -1.009188 -0.835005
-1.07621 2.34779 26.02738 0.182970 -0.382345 0.249598
2.19648 4.28822 26.02711 0.238498 0.349116 0.250624
-1.12020 6.15222 26.02725 -0.422694 0.031865 0.249310
-1.09923 2.32018 19.74826 0.412306 0.321695 0.312778
2.23198 4.28197 19.74833 -0.485211 0.196967 0.313461
-1.13270 6.18613 19.74828 0.072948 -0.518526 0.313426
-1.07732 2.34357 13.40871 -0.198815 0.230461 -0.407052
2.20067 4.28917 13.40862 -0.100225 -0.282853 -0.405182
-1.12332 6.15539 13.40863 0.298789 0.056121 -0.407114
2.61712 0.25114 29.17799 -0.669382 -0.761708 -0.663144
5.85718 2.14083 29.17813 0.993432 -0.199564 -0.662051
2.60064 4.00211 29.17796 -0.320339 0.962702 -0.660709
2.55870 0.22179 22.87775 -0.088232 0.112967 0.066288
5.91189 2.10510 22.87771 -0.052938 -0.133157 0.066112
2.60424 4.06719 22.87765 0.143146 0.020700 0.067218
2.55537 0.21485 16.59936 0.537228 0.417317 0.237606
5.91953 2.10566 16.59934 -0.630321 0.256035 0.238148
2.59992 4.07363 16.59936 0.094842 -0.673728 0.239154
2.61930 0.30203 10.18812 -0.286907 0.084311 0.436191
-1.57121 2.11740 10.18804 0.070933 -0.291663 0.436820
2.64343 3.97468 10.18812 0.218370 0.208941 0.437251
7.38311 -0.00034 27.21028 0.002231 0.004352 -0.377837
0.00011 -0.00002 20.33338 -0.002304 0.002278 15.174031
0.00007 0.00003 14.07459 -0.000898 -0.000467 -5.771314
0.00014 0.00004 7.20246 0.216430 0.195355 -462.200207
-0.00042 -0.00036 31.20932 -0.003429 -0.003880 -26.670422
0.00004 0.00001 23.77197 -0.001270 -0.000662 3.782732
0.00007 0.00002 17.12742 -0.000599 0.000291 10.597297
-0.00000 -0.00001 10.58853 -0.000149 -0.001628 -1.576349
4.84716 0.46062 30.77676 1.535833 0.407996 -0.673229
-2.82252 3.96732 30.77673 -1.120229 1.125097 -0.672823
1.66745 1.96618 30.77628 -0.411063 -1.539428 -0.679859
4.88639 0.37413 24.51300 1.365268 -0.713073 0.314519
-2.76725 4.04458 24.51296 -0.064301 1.540322 0.314662
1.57250 1.97528 24.51309 -1.298591 -0.822886 0.312947
4.88810 0.40387 18.24874 0.726494 -0.731011 -0.133701
-2.79384 4.03109 18.24882 0.267952 0.999728 -0.133453
1.59751 1.95906 18.24873 -0.998401 -0.265887 -0.132660
4.86415 0.36106 11.81614 1.319538 -0.681788 -0.171404
-2.74479 4.03181 11.81613 -0.068614 1.485322 -0.170385
1.57239 2.00139 11.81623 -1.251496 -0.805373 -0.170316
-2.12713 4.37715 27.65664 -2.010313 1.187550 0.033958
0.96456 2.36347 27.65648 -0.023811 -2.334346 0.033351
4.85423 -0.34648 27.65668 2.036403 1.148373 0.033820
-2.10648 4.44057 21.39453 -0.977482 0.233201 -0.281278
0.89920 2.34968 21.39441 0.286585 -0.964353 -0.278364
4.89880 -0.39616 21.39464 0.693088 0.730721 -0.281902
-2.09562 4.42182 15.06981 -0.855780 0.411949 -0.001122
0.90999 2.36857 15.07004 0.070383 -0.945321 -0.003928
4.87722 -0.39622 15.06996 0.783311 0.535141 -0.000953
-2.04708 4.38741 8.69335 -0.892557 1.195652 0.029155
0.91553 2.42772 8.69333 -0.590575 -1.375138 0.027621
1.13152 5.97319 8.69334 1.481102 0.175685 0.030837
0.00001 -0.00004 28.65907 0.001825 0.003964 -1.177688
-0.00002 0.00001 21.97985 0.000128 0.000105 -9.265701
-3.69168 6.39404 15.31988 -0.000394 -0.001664 2.168770
7.38314 -0.00023 7.83346 -0.217383 -0.194874 461.064665
-0.00013 -0.00000 32.24978 0.006288 0.009785 24.335442
0.00004 0.00006 25.08220 -0.000421 -0.000922 4.009123
-0.00010 0.00004 18.76750 0.001726 -0.000469 -13.196073
-0.00024 -0.00039 11.98278 0.002775 0.004042 0.418063
1.65204 5.81379 32.58814 -1.516569 -0.741397 1.320451
-2.16938 4.91757 32.58823 1.410245 -0.932127 1.318078
0.51754 2.05724 32.59163 0.096767 1.679011 1.326795
2.15653 6.15420 26.05905 -0.311628 -1.365338 -0.179929
-2.71625 5.18461 26.05895 1.338317 0.413431 -0.178570
0.55982 1.44948 26.05881 -1.026964 0.951983 -0.176072
2.14181 6.12079 19.62334 -1.764404 -1.927930 -0.019898
-2.68007 5.18853 19.62337 2.553940 -0.564490 -0.021585
0.53833 1.47891 19.62332 -0.788144 2.490565 -0.019681
2.17396 6.07240 13.12878 -0.603418 -1.519633 -0.045239
-2.65414 5.24060 13.12883 1.615891 0.235505 -0.046176
0.48030 1.47525 13.12890 -1.011719 1.282178 -0.046667
4.25537 4.74127 29.15001 -0.980903 -2.118037 0.731308
1.14995 1.31479 29.14977 2.322539 0.207681 0.733012
5.67002 0.33837 29.15008 -1.342820 1.906668 0.729580
4.25004 4.95553 22.82539 -0.945278 -1.918657 0.385304
0.96659 1.20297 22.82544 2.134255 0.140860 0.384053
5.85820 0.23569 22.82545 -1.188227 1.778090 0.384843
4.19324 4.90724 16.39646 -0.931219 -1.541949 -0.284188
1.03682 1.17788 16.39650 1.801334 -0.033186 -0.284162
5.84482 0.30898 16.39667 -0.871591 1.577332 -0.286032
4.21522 4.76605 9.90170 -1.226281 -2.495762 2.924425
1.14815 1.26751 9.90174 2.773704 0.187650 2.924645
5.71161 0.36061 9.90167 -1.549719 2.308027 2.923652
5.41671 2.45211 30.98057 -0.199698 -1.313631 -1.499679
2.55134 3.46436 30.98031 1.235355 0.487815 -1.494656
3.10697 0.47788 30.98026 -1.041339 0.830167 -1.498802
5.15174 2.38227 24.53541 1.182974 -0.932345 0.091646
2.74427 3.27044 24.53536 0.214482 1.488479 0.091159
3.17897 0.74149 24.53543 -1.399882 -0.559312 0.091079
5.13686 2.35370 18.34913 1.399269 -0.654642 -1.130456
2.77647 3.27184 18.34914 -0.133123 1.537186 -1.131218
3.16159 0.76873 18.34912 -1.263836 -0.886125 -1.130398
5.15725 2.36523 11.95835 0.921341 -0.884258 -0.315886
2.75632 3.28381 11.95837 0.304061 1.238163 -0.317258
3.16152 0.74520 11.95836 -1.227266 -0.355740 -0.316957
-0.52554 5.66891 27.70855 -1.431821 0.352002 -0.066357
-0.95503 3.10456 27.70861 0.410808 -1.416243 -0.066629
1.48075 4.01486 27.70844 1.018720 1.060500 -0.066739
-0.52811 5.63508 21.44255 -1.160174 0.951531 -0.367789
-0.92442 3.11929 21.44246 -0.244315 -1.479703 -0.367435
1.45256 4.03386 21.44250 1.402037 0.528561 -0.367797
-0.53061 5.62481 15.19950 -1.324516 0.800238 -1.110737
-0.91437 3.12232 15.19948 -0.028804 -1.549922 -1.111030
1.44494 4.04128 15.19950 1.354284 0.746769 -1.112121
-0.60656 5.54238 8.88490 0.497752 -0.240292 0.642735
-0.80492 3.09767 8.88502 -0.039934 0.552909 0.642447
1.41146 4.14821 8.88496 -0.455496 -0.309058 0.639330
0.52987 1.78324 38.02647 -0.000800 -0.001163 -0.083954
-----------------------------------------------------------------------------------
total drift: 0.004913 0.000989 -0.005734
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -750.5426982493 eV
energy without entropy= -750.4705748966 energy(sigma->0) = -750.51865713
d Force =-0.1236547E+03[-0.267E+03, 0.199E+02] d Energy =-0.6845544E+02-0.552E+02
d Force =-0.9022636E+03[-0.121E+04,-0.596E+03] d Ewald =-0.8555373E+03-0.467E+02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0735: real time 0.0736
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: 68.455436 1 .order 123.654686 -19.918997 267.228368
(g-gl).g = 0.253E+02 g.g = 0.297E+02 gl.gl = 0.382E+02
g(Force) = 0.297E+02 g(Stress)= 0.000E+00 ortho = 0.192E+01
gamma = 0.66307
trial = 0.64276
opt step = 0.04459 (harmonic = 0.04459) maximal distance =0.01928913
next E = -819.689010 (d E = -0.69088)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0445: real time 0.0445
FEWALD: cpu time 0.0038: real time 0.0038
ORTHCH: cpu time 10.7032: real time 10.7041
LOOP+: cpu time 7751.6892: real time 7752.6934
--------------------------------------- Iteration 12( 1) ---------------------------------------
POTLOK: cpu time 0.0808: real time 0.0808
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 129.7164: real time 129.7316
CHARGE: cpu time 1.3045: real time 1.3047
MIXING: cpu time 0.0125: real time 0.0125
--------------------------------------------
LOOP: cpu time 131.1209: real time 131.1362
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.6995970E+02 (-0.2715912E+03)
number of electron 518.9999956 magnetization
augmentation part 5.5439468 magnetization
free energy = -0.820502404335E+03 energy without entropy= -0.820394614794E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 2) ---------------------------------------
POTLOK: cpu time 0.1870: real time 0.1870
SETDIJ: cpu time 0.0120: real time 0.0120
EDDAV: cpu time 145.9678: real time 145.9838
CHARGE: cpu time 1.2512: real time 1.2513
MIXING: cpu time 0.0021: real time 0.0021
--------------------------------------------
LOOP: cpu time 147.4200: real time 147.4361
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.2565013E+01 (-0.1123890E+02)
number of electron 518.9999962 magnetization
augmentation part 6.1472125 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7799
0.7799
free energy = -0.823067417434E+03 energy without entropy= -0.823056997455E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 3) ---------------------------------------
POTLOK: cpu time 0.0628: real time 0.0628
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 148.4937: real time 148.5108
CHARGE: cpu time 0.5919: real time 0.5919
MIXING: cpu time 0.0022: real time 0.0022
--------------------------------------------
LOOP: cpu time 149.1575: real time 149.1747
eigenvalue-minimisations : 3472
total energy-change (2. order) :-0.2333921E+02 (-0.1764204E+02)
number of electron 518.9999919 magnetization
augmentation part 4.5855714 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4837
0.8056 0.1618
free energy = -0.846406629234E+03 energy without entropy= -0.846399413516E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 4) ---------------------------------------
POTLOK: cpu time 0.0697: real time 0.0697
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 144.2482: real time 144.2694
CHARGE: cpu time 0.5981: real time 0.5983
MIXING: cpu time 0.0021: real time 0.0021
--------------------------------------------
LOOP: cpu time 144.9248: real time 144.9462
eigenvalue-minimisations : 3304
total energy-change (2. order) : 0.2387476E+02 (-0.8576375E+01)
number of electron 518.9999963 magnetization
augmentation part 6.0540037 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9493
1.6058 1.1171 0.1250
free energy = -0.822531872767E+03 energy without entropy= -0.822512136595E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 5) ---------------------------------------
POTLOK: cpu time 0.0703: real time 0.0703
SETDIJ: cpu time 0.0065: real time 0.0065
EDDAV: cpu time 175.9491: real time 175.9748
CHARGE: cpu time 0.6644: real time 0.6644
MIXING: cpu time 0.0024: real time 0.0024
--------------------------------------------
LOOP: cpu time 176.6927: real time 176.7184
eigenvalue-minimisations : 3976
total energy-change (2. order) :-0.1341537E+02 (-0.1135110E+02)
number of electron 518.9999955 magnetization
augmentation part 5.7860795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0181
2.2895 1.0218 0.6320 0.1290
free energy = -0.835947241287E+03 energy without entropy= -0.835940965888E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 6) ---------------------------------------
POTLOK: cpu time 0.0640: real time 0.0640
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 196.8569: real time 196.8816
CHARGE: cpu time 3.3401: real time 3.3404
MIXING: cpu time 0.0113: real time 0.0112
--------------------------------------------
LOOP: cpu time 200.2800: real time 200.3050
eigenvalue-minimisations : 4564
total energy-change (2. order) :-0.7930983E+01 (-0.3771183E+02)
number of electron 518.9999969 magnetization
augmentation part 5.5281538 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9172
2.4704 1.0031 0.7980 0.1327 0.1818
free energy = -0.843878224421E+03 energy without entropy= -0.843926000272E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 7) ---------------------------------------
POTLOK: cpu time 0.1763: real time 0.1764
SETDIJ: cpu time 0.0129: real time 0.0129
EDDAV: cpu time 136.1632: real time 136.1796
CHARGE: cpu time 0.7198: real time 0.7198
MIXING: cpu time 0.0027: real time 0.0027
--------------------------------------------
LOOP: cpu time 137.0749: real time 137.0913
eigenvalue-minimisations : 3472
total energy-change (2. order) : 0.2022476E+02 (-0.2265886E+02)
number of electron 518.9999965 magnetization
augmentation part 5.8590011 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8523
2.6065 0.9552 0.6703 0.5685 0.1334 0.1796
free energy = -0.823653466993E+03 energy without entropy= -0.823659500627E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 8) ---------------------------------------
POTLOK: cpu time 0.0628: real time 0.0628
SETDIJ: cpu time 0.0091: real time 0.0091
EDDAV: cpu time 148.1952: real time 148.2142
CHARGE: cpu time 0.6042: real time 0.6043
MIXING: cpu time 0.0107: real time 0.0107
--------------------------------------------
LOOP: cpu time 148.8821: real time 148.9011
eigenvalue-minimisations : 3360
total energy-change (2. order) : 0.1445196E+01 (-0.9430808E+00)
number of electron 518.9999964 magnetization
augmentation part 5.8356261 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8011
2.4629 0.9244 0.9244 0.4956 0.4956 0.1338 0.1709
free energy = -0.822208270870E+03 energy without entropy= -0.822191640552E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 9) ---------------------------------------
POTLOK: cpu time 0.1744: real time 0.1744
SETDIJ: cpu time 0.0117: real time 0.0117
EDDAV: cpu time 141.8288: real time 141.8468
CHARGE: cpu time 3.9967: real time 3.9972
MIXING: cpu time 0.0151: real time 0.0151
--------------------------------------------
LOOP: cpu time 146.0267: real time 146.0453
eigenvalue-minimisations : 3360
total energy-change (2. order) : 0.5302538E+00 (-0.1977656E+00)
number of electron 518.9999964 magnetization
augmentation part 5.8262051 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7899
2.3987 0.9286 0.9286 0.6774 0.6774 0.4038 0.1338 0.1709
free energy = -0.821678017096E+03 energy without entropy= -0.821694848042E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 10) ---------------------------------------
POTLOK: cpu time 0.2978: real time 0.2981
SETDIJ: cpu time 0.0131: real time 0.0131
EDDAV: cpu time 146.9059: real time 146.9223
CHARGE: cpu time 3.7834: real time 3.7839
MIXING: cpu time 0.0148: real time 0.0148
--------------------------------------------
LOOP: cpu time 151.0151: real time 151.0323
eigenvalue-minimisations : 3444
total energy-change (2. order) : 0.5969999E+00 (-0.3830560E-01)
number of electron 518.9999963 magnetization
augmentation part 5.8166914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8063
2.4099 0.8827 0.8827 1.0330 0.8076 0.4682 0.4682 0.1338 0.1707
free energy = -0.821081017243E+03 energy without entropy= -0.821038800160E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 11) ---------------------------------------
POTLOK: cpu time 0.1865: real time 0.1865
SETDIJ: cpu time 0.0123: real time 0.0123
EDDAV: cpu time 151.4753: real time 151.4896
CHARGE: cpu time 0.6994: real time 0.6994
MIXING: cpu time 0.0044: real time 0.0044
--------------------------------------------
LOOP: cpu time 152.3779: real time 152.3922
eigenvalue-minimisations : 3220
total energy-change (2. order) : 0.5300259E+00 (-0.3313543E-01)
number of electron 518.9999963 magnetization
augmentation part 5.8216231 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8355
2.3938 1.0895 1.0895 1.0975 0.8650 0.5572 0.5572 0.1338 0.1707 0.4007
free energy = -0.820550991370E+03 energy without entropy= -0.820525572175E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 12) ---------------------------------------
POTLOK: cpu time 0.0684: real time 0.0684
SETDIJ: cpu time 0.0082: real time 0.0082
EDDAV: cpu time 140.6343: real time 140.6526
CHARGE: cpu time 3.7783: real time 3.7791
MIXING: cpu time 0.0176: real time 0.0176
--------------------------------------------
LOOP: cpu time 144.5068: real time 144.5260
eigenvalue-minimisations : 3276
total energy-change (2. order) :-0.2083352E+00 (-0.5776874E+00)
number of electron 518.9999937 magnetization
augmentation part 4.8790610 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7725
2.4095 1.1319 1.1319 1.0669 0.8860 0.5651 0.5651 0.3970 0.1338 0.1707
0.0393
free energy = -0.820759326525E+03 energy without entropy= -0.820602937780E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 13) ---------------------------------------
POTLOK: cpu time 0.1870: real time 0.1870
SETDIJ: cpu time 0.0121: real time 0.0121
EDDAV: cpu time 155.0942: real time 155.1122
CHARGE: cpu time 3.6262: real time 3.6264
MIXING: cpu time 0.0172: real time 0.0172
--------------------------------------------
LOOP: cpu time 158.9367: real time 158.9549
eigenvalue-minimisations : 3724
total energy-change (2. order) : 0.1928142E+00 (-0.6228340E-02)
number of electron 518.9999941 magnetization
augmentation part 5.0016235 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7591
2.4240 1.2274 1.2274 1.0535 0.8832 0.5761 0.5761 0.3679 0.1338 0.1708
0.2344 0.2344
free energy = -0.820566512321E+03 energy without entropy= -0.820425004465E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 14) ---------------------------------------
POTLOK: cpu time 0.1732: real time 0.1732
SETDIJ: cpu time 0.0135: real time 0.0135
EDDAV: cpu time 163.7604: real time 163.7771
CHARGE: cpu time 3.8359: real time 3.8363
MIXING: cpu time 0.0190: real time 0.0190
--------------------------------------------
LOOP: cpu time 167.8019: real time 167.8190
eigenvalue-minimisations : 3780
total energy-change (2. order) : 0.3728441E+00 (-0.9025505E-01)
number of electron 518.9999952 magnetization
augmentation part 5.5419091 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7691
2.4138 1.3968 1.3968 1.0704 0.8813 0.6310 0.6310 0.4027 0.4027 0.1338
0.2725 0.1709 0.1949
free energy = -0.820193668267E+03 energy without entropy= -0.820080852787E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 15) ---------------------------------------
POTLOK: cpu time 0.1847: real time 0.1846
SETDIJ: cpu time 0.0108: real time 0.0108
EDDAV: cpu time 148.1833: real time 148.1997
CHARGE: cpu time 0.8415: real time 0.8415
MIXING: cpu time 0.0042: real time 0.0042
--------------------------------------------
LOOP: cpu time 149.2243: real time 149.2408
eigenvalue-minimisations : 3332
total energy-change (2. order) : 0.2451055E-01 (-0.5761622E-02)
number of electron 518.9999957 magnetization
augmentation part 5.6393485 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8116
2.3863 1.7053 1.7053 1.0192 0.9584 0.7098 0.7098 0.5124 0.5124 0.4059
0.1338 0.1709 0.2164 0.2164
free energy = -0.820169157718E+03 energy without entropy= -0.820070155881E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 16) ---------------------------------------
POTLOK: cpu time 0.0616: real time 0.0616
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 139.1643: real time 139.1967
CHARGE: cpu time 3.6911: real time 3.6914
MIXING: cpu time 0.0191: real time 0.0191
--------------------------------------------
LOOP: cpu time 142.9428: real time 142.9755
eigenvalue-minimisations : 3332
total energy-change (2. order) :-0.1016785E-01 (-0.2163534E-02)
number of electron 518.9999959 magnetization
augmentation part 5.7203876 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8433
2.3446 1.8935 1.8935 1.1309 0.8357 0.8357 0.8048 0.6392 0.6392 0.4502
0.4502 0.1338 0.1709 0.2138 0.2138
free energy = -0.820179325565E+03 energy without entropy= -0.820112353384E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 17) ---------------------------------------
POTLOK: cpu time 0.1746: real time 0.1747
SETDIJ: cpu time 0.0143: real time 0.0143
EDDAV: cpu time 145.4370: real time 145.4548
CHARGE: cpu time 0.8196: real time 0.8197
MIXING: cpu time 0.0048: real time 0.0048
--------------------------------------------
LOOP: cpu time 146.4502: real time 146.4683
eigenvalue-minimisations : 3360
total energy-change (2. order) : 0.7104650E-02 (-0.1746359E-02)
number of electron 518.9999958 magnetization
augmentation part 5.6844689 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8913
2.3342 2.1216 2.1216 1.0579 1.0579 1.1393 0.8608 0.6577 0.6577 0.5591
0.4800 0.4800 0.1338 0.1709 0.2140 0.2140
free energy = -0.820172220915E+03 energy without entropy= -0.820085689944E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 18) ---------------------------------------
POTLOK: cpu time 0.0609: real time 0.0609
SETDIJ: cpu time 0.0063: real time 0.0063
EDDAV: cpu time 131.6438: real time 131.6595
CHARGE: cpu time 0.6860: real time 0.6861
MIXING: cpu time 0.0051: real time 0.0051
--------------------------------------------
LOOP: cpu time 132.4022: real time 132.4180
eigenvalue-minimisations : 3220
total energy-change (2. order) :-0.4596357E-02 (-0.2988853E-03)
number of electron 518.9999959 magnetization
augmentation part 5.7266545 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8999
2.2432 2.2432 2.2416 1.1689 1.1689 1.2107 0.8777 0.6741 0.6741 0.5773
0.5773 0.4547 0.4547 0.1338 0.1709 0.2139 0.2139
free energy = -0.820176817272E+03 energy without entropy= -0.820111313672E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 19) ---------------------------------------
POTLOK: cpu time 0.0619: real time 0.0619
SETDIJ: cpu time 0.0065: real time 0.0065
EDDAV: cpu time 129.9756: real time 130.0023
CHARGE: cpu time 0.6004: real time 0.6004
MIXING: cpu time 0.0050: real time 0.0050
--------------------------------------------
LOOP: cpu time 130.6494: real time 130.6761
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.3410765E-02 (-0.1963331E-03)
number of electron 518.9999956 magnetization
augmentation part 5.6092689 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8890
2.2809 2.2809 2.1871 1.2390 1.2390 1.2161 0.8706 0.7010 0.7010 0.6564
0.6564 0.4527 0.4527 0.1338 0.3362 0.1709 0.2138 0.2138
free energy = -0.820173406507E+03 energy without entropy= -0.820064575900E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 20) ---------------------------------------
POTLOK: cpu time 0.0622: real time 0.0622
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 157.0712: real time 157.0886
CHARGE: cpu time 3.7799: real time 3.7802
MIXING: cpu time 0.0231: real time 0.0231
--------------------------------------------
LOOP: cpu time 160.9430: real time 160.9607
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.1086038E-02 (-0.6591924E-04)
number of electron 518.9999956 magnetization
augmentation part 5.5983519 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8745
2.3281 2.3281 2.2588 1.2667 1.2667 1.1388 0.8311 0.7486 0.7486 0.6415
0.6415 0.4587 0.4587 0.4256 0.1338 0.3412 0.1709 0.2138 0.2138
free energy = -0.820174492545E+03 energy without entropy= -0.820060671784E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 21) ---------------------------------------
POTLOK: cpu time 0.1851: real time 0.1851
SETDIJ: cpu time 0.0116: real time 0.0116
EDDAV: cpu time 126.9273: real time 126.9399
CHARGE: cpu time 0.6797: real time 0.6797
MIXING: cpu time 0.0060: real time 0.0060
--------------------------------------------
LOOP: cpu time 127.8098: real time 127.8223
eigenvalue-minimisations : 3136
total energy-change (2. order) : 0.2812452E-02 (-0.4960720E-04)
number of electron 518.9999957 magnetization
augmentation part 5.6642607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9046
2.4539 2.4539 2.2470 1.3667 1.3667 1.1258 0.8708 0.8708 0.8709 0.6734
0.6734 0.5971 0.5160 0.4643 0.4643 0.1338 0.3445 0.1709 0.2138 0.2138
free energy = -0.820171680093E+03 energy without entropy= -0.820077904857E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 22) ---------------------------------------
POTLOK: cpu time 0.0740: real time 0.0740
SETDIJ: cpu time 0.0163: real time 0.0163
EDDAV: cpu time 139.4153: real time 139.4306
CHARGE: cpu time 3.9031: real time 3.9037
MIXING: cpu time 0.0250: real time 0.0251
--------------------------------------------
LOOP: cpu time 143.4337: real time 143.4496
eigenvalue-minimisations : 3276
total energy-change (2. order) :-0.5824385E-03 (-0.1811074E-04)
number of electron 518.9999957 magnetization
augmentation part 5.6542763 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9610
2.7848 2.7848 2.5116 1.5608 1.5608 0.9518 0.9518 0.8315 0.8315 0.7109
0.7109 0.7413 0.7413 0.4913 0.4683 0.4683 0.1338 0.3477 0.1709 0.2138
0.2138
free energy = -0.820172262531E+03 energy without entropy= -0.820075383025E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 23) ---------------------------------------
POTLOK: cpu time 0.1877: real time 0.1880
SETDIJ: cpu time 0.0145: real time 0.0145
EDDAV: cpu time 143.7409: real time 143.7598
CHARGE: cpu time 3.6422: real time 3.6425
MIXING: cpu time 0.0234: real time 0.0234
--------------------------------------------
LOOP: cpu time 147.6086: real time 147.6282
eigenvalue-minimisations : 3052
total energy-change (2. order) :-0.9231600E-03 (-0.2689979E-04)
number of electron 518.9999958 magnetization
augmentation part 5.6848363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9565
2.6433 2.6433 2.4967 1.6194 1.6194 1.1022 1.1022 0.9483 0.8304 0.8304
0.6941 0.6941 0.6739 0.6739 0.4626 0.4626 0.4618 0.1338 0.3516 0.1709
0.2138 0.2138
free energy = -0.820173185691E+03 energy without entropy= -0.820086523845E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 24) ---------------------------------------
POTLOK: cpu time 0.1702: real time 0.1702
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 137.5666: real time 137.5818
CHARGE: cpu time 0.6584: real time 0.6587
MIXING: cpu time 0.0104: real time 0.0104
--------------------------------------------
LOOP: cpu time 138.4123: real time 138.4277
eigenvalue-minimisations : 3220
total energy-change (2. order) : 0.5323743E-03 (-0.7880933E-05)
number of electron 518.9999957 magnetization
augmentation part 5.6580299 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9476
2.6746 2.6746 2.4879 1.6671 1.6671 1.1500 1.1500 1.0173 0.7799 0.7799
0.6939 0.6939 0.6940 0.6940 0.5497 0.4625 0.4625 0.1338 0.1709 0.2138
0.2138 0.4067 0.3581
free energy = -0.820172653317E+03 energy without entropy= -0.820076865395E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 25) ---------------------------------------
POTLOK: cpu time 0.0661: real time 0.0661
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 101.8925: real time 101.9020
CHARGE: cpu time 3.8700: real time 3.8703
MIXING: cpu time 0.0256: real time 0.0256
--------------------------------------------
LOOP: cpu time 105.8611: real time 105.8709
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1190809E-03 (-0.1709965E-05)
number of electron 518.9999957 magnetization
augmentation part 5.6560579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9660
2.8474 2.8474 2.5275 1.7521 1.7521 1.1469 1.1469 1.0362 0.8669 0.8669
0.6896 0.6896 0.7552 0.6834 0.6834 0.1338 0.4620 0.4620 0.1709 0.2138
0.2138 0.4708 0.4121 0.3547
free energy = -0.820172772398E+03 energy without entropy= -0.820076251326E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 26) ---------------------------------------
POTLOK: cpu time 0.1594: real time 0.1594
SETDIJ: cpu time 0.0070: real time 0.0070
EDDAV: cpu time 101.6616: real time 101.6726
CHARGE: cpu time 0.7212: real time 0.7212
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 102.5563: real time 102.5673
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.1312562E-03 (-0.1626864E-05)
number of electron 518.9999957 magnetization
augmentation part 5.6639780 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9823
2.9255 2.9255 2.0954 1.8017 1.8017 1.6387 1.1614 1.1614 0.9948 0.8599
0.8599 0.6911 0.6911 0.7302 0.7302 0.6594 0.4607 0.4607 0.1338 0.4486
0.1709 0.2138 0.2138 0.3539 0.3743
free energy = -0.820172903654E+03 energy without entropy= -0.820079001778E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 27) ---------------------------------------
POTLOK: cpu time 0.0642: real time 0.0642
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 122.7573: real time 122.7704
CHARGE: cpu time 1.9326: real time 1.9333
MIXING: cpu time 0.0082: real time 0.0082
--------------------------------------------
LOOP: cpu time 124.7691: real time 124.7829
eigenvalue-minimisations : 2324
total energy-change (2. order) :-0.1643750E-03 (-0.2198621E-05)
number of electron 518.9999957 magnetization
augmentation part 5.6607670 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9936
2.9824 2.5014 2.3446 2.3446 1.8006 1.8006 1.1393 1.1393 0.9881 0.8571
0.8571 0.6926 0.6926 0.7724 0.7724 0.6638 0.6638 0.4606 0.4606 0.1338
0.1709 0.2138 0.2138 0.4466 0.3528 0.3679
free energy = -0.820173068029E+03 energy without entropy= -0.820078128239E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 28) ---------------------------------------
POTLOK: cpu time 0.0640: real time 0.0640
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 86.0802: real time 86.0896
CHARGE: cpu time 0.9437: real time 0.9439
MIXING: cpu time 0.0278: real time 0.0278
--------------------------------------------
LOOP: cpu time 87.1223: real time 87.1319
eigenvalue-minimisations : 2156
total energy-change (2. order) :-0.9941332E-04 (-0.1101507E-05)
number of electron 518.9999957 magnetization
augmentation part 5.6565722 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0253
3.4947 2.7729 2.2226 2.2226 1.8817 1.8817 1.1582 1.1582 1.0738 1.0738
0.8227 0.8227 0.8411 0.6892 0.6892 0.7033 0.7033 0.6452 0.4606 0.4606
0.1338 0.4520 0.1709 0.2138 0.2138 0.3537 0.3667
free energy = -0.820173167443E+03 energy without entropy= -0.820076730385E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 29) ---------------------------------------
POTLOK: cpu time 0.1800: real time 0.1800
SETDIJ: cpu time 0.0117: real time 0.0117
EDDAV: cpu time 123.4993: real time 123.5140
CHARGE: cpu time 0.5968: real time 0.5968
MIXING: cpu time 0.0077: real time 0.0077
--------------------------------------------
LOOP: cpu time 124.2954: real time 124.3102
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.7721933E-04 (-0.7529999E-06)
number of electron 518.9999957 magnetization
augmentation part 5.6602650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0480
4.1184 2.7896 2.1713 2.1713 1.9668 1.9668 1.2512 1.2512 1.1551 1.1551
0.8314 0.8314 0.8824 0.6901 0.6901 0.6793 0.6793 0.6172 0.6172 0.1338
0.4604 0.4604 0.4545 0.1709 0.2138 0.2138 0.3541 0.3664
free energy = -0.820173244662E+03 energy without entropy= -0.820078045983E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 30) ---------------------------------------
POTLOK: cpu time 0.0647: real time 0.0647
SETDIJ: cpu time 0.0078: real time 0.0078
EDDAV: cpu time 100.4451: real time 100.4566
CHARGE: cpu time 2.9275: real time 2.9281
MIXING: cpu time 0.0081: real time 0.0081
--------------------------------------------
LOOP: cpu time 103.4532: real time 103.4653
eigenvalue-minimisations : 2156
total energy-change (2. order) :-0.4785874E-04 (-0.3932806E-06)
number of electron 518.9999957 magnetization
augmentation part 5.6615716 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0629
4.5887 2.7668 2.2297 2.2297 1.9580 1.9580 1.4160 1.4160 1.1170 1.1170
0.9584 0.8241 0.8241 0.7623 0.7623 0.6901 0.6901 0.6527 0.6527 0.4606
0.4606 0.1338 0.1709 0.2138 0.2138 0.4540 0.3536 0.3666 0.3835
free energy = -0.820173292521E+03 energy without entropy= -0.820078550656E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 31) ---------------------------------------
POTLOK: cpu time 0.0642: real time 0.0642
SETDIJ: cpu time 0.0075: real time 0.0075
EDDAV: cpu time 96.0374: real time 96.0486
CHARGE: cpu time 0.6179: real time 0.6179
MIXING: cpu time 0.0118: real time 0.0118
--------------------------------------------
LOOP: cpu time 96.7388: real time 96.7500
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1540190E-04 (-0.1269055E-06)
number of electron 518.9999957 magnetization
augmentation part 5.6606213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1066
5.4430 2.6061 2.6061 2.0800 2.0800 1.8319 1.8319 1.1631 1.1631 1.1558
1.1558 0.8198 0.8198 0.6895 0.6895 0.8940 0.8386 0.7429 0.7429 0.6516
0.1338 0.4606 0.4606 0.1709 0.2138 0.2138 0.4519 0.3540 0.3642 0.3680
free energy = -0.820173307923E+03 energy without entropy= -0.820078252703E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 32) ---------------------------------------
POTLOK: cpu time 0.0694: real time 0.0694
SETDIJ: cpu time 0.0079: real time 0.0079
EDDAV: cpu time 93.8666: real time 93.8751
CHARGE: cpu time 0.6734: real time 0.6735
MIXING: cpu time 0.0089: real time 0.0089
--------------------------------------------
LOOP: cpu time 94.6262: real time 94.6348
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.1734017E-04 (-0.1863953E-06)
number of electron 518.9999957 magnetization
augmentation part 5.6597005 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1331
6.1354 2.5695 2.5695 2.2900 2.2900 1.8269 1.8269 1.1976 1.1976 1.1675
1.1675 1.0753 0.8216 0.8216 0.6896 0.6896 0.7946 0.7523 0.7523 0.6532
0.6532 0.4606 0.4606 0.1338 0.1709 0.2138 0.2138 0.4523 0.3538 0.3667
0.3598
free energy = -0.820173325263E+03 energy without entropy= -0.820077968488E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 33) ---------------------------------------
POTLOK: cpu time 0.0633: real time 0.0633
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 99.6146: real time 99.6249
--------------------------------------------
LOOP: cpu time 99.6868: real time 99.6971
eigenvalue-minimisations : 1820
total energy-change (2. order) :-0.7154296E-05 (-0.5589137E-07)
number of electron 518.9999957 magnetization
augmentation part 5.6597005 magnetization
free energy = -0.820173332417E+03 energy without entropy= -0.820077748599E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
1 -65.4092 2 -65.4108 3 -65.4092 4 -66.7428 5 -66.7418
6 -66.7424 7 -66.2009 8 -66.2008 9 -66.2008 10 -66.2152
11 -66.2142 12 -66.2151 13 -66.7644 14 -66.7643 15 -66.7639
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21 -66.1022 22 -66.3858 23 -66.3855 24 -66.3852 25 -66.9708
26 -67.7167 27 -68.2115 28 -68.5841 29 -67.2943 30 -67.8539
31 -67.8953 32 -68.7126 33 -67.0466 34 -67.0472 35 -67.0428
36 -67.0103 37 -67.0102 38 -67.0102 39 -66.3832 40 -66.3830
41 -66.3831 42 -66.7252 43 -66.7251 44 -66.7257 45 -67.3734
46 -67.3736 47 -67.3731 48 -66.6110 49 -66.6107 50 -66.6107
51 -66.4125 52 -66.4125 53 -66.4116 54 -66.5667 55 -66.5667
56 -66.5663 57 -68.7742 58 -67.6138 59 -67.3887 60 -69.1918
61 -68.4739 62 -68.2849 63 -67.1765 64 -67.6025 65 -86.9170
66 -86.9169 67 -86.9187 68 -88.6507 69 -88.6510 70 -88.6511
71 -87.8331 72 -87.8332 73 -87.8331 74 -88.1705 75 -88.1710
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81 -88.2012 82 -88.2009 83 -87.8393 84 -87.8396 85 -87.8394
86 -88.4718 87 -88.4724 88 -88.4716 89 -88.1615 90 -88.1618
91 -88.1608 92 -88.5090 93 -88.5088 94 -88.5088 95 -88.0356
96 -88.0357 97 -88.0356 98 -88.1530 99 -88.1528 100 -88.1531
101 -88.6872 102 -88.6876 103 -88.6875 104 -88.2278 105 -88.2275
106 -88.2276 107 -88.0155 108 -88.0155 109 -88.0152 110 -87.7162
111 -87.7167 112 -87.7164 113 -72.7443
E-fermi : 3.3142 XC(G=0): -7.5273 alpha+bet : -9.1424
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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250 1.5827 2.00000
251 1.6190 2.00000
252 1.6206 2.00000
253 1.6867 2.00000
254 1.9636 2.00000
255 2.1180 2.00000
256 3.2013 1.80651
257 3.2076 1.77517
258 3.2078 1.77387
259 3.2829 1.26093
260 3.4420 0.12638
261 3.4427 0.12362
262 3.5388 -0.06727
263 3.6887 -0.02358
264 3.6917 -0.02258
265 3.8913 -0.00035
266 3.8916 -0.00035
267 4.4669 -0.00000
268 4.5351 -0.00000
269 4.5354 -0.00000
270 4.6278 -0.00000
271 4.9639 -0.00000
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274 5.1817 -0.00000
275 5.1819 -0.00000
276 5.2599 -0.00000
277 5.2603 -0.00000
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283 5.5985 -0.00000
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300 6.2858 -0.00000
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305 6.5967 -0.00000
306 6.5972 -0.00000
307 6.6541 -0.00000
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310 6.7302 -0.00000
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314 7.0403 -0.00000
315 7.0438 -0.00000
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333 7.9949 -0.00000
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335 8.0680 -0.00000
336 8.1661 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -20.2330 2.00000
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5 -19.5257 2.00000
6 -19.0394 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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15.508 18.601 0.002 0.003 -0.004 0.006 0.013 -0.010
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0.010 0.013 -0.008 -8.570 -0.023 -0.012 -10.903 -0.035
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 3.9555: real time 3.9565
FORLOC: cpu time 0.0409: real time 0.0409
FORNL : cpu time 28.4854: real time 28.4878
STRESS: cpu time 140.5576: real time 140.5693
FORCOR: cpu time 0.0978: real time 0.0978
FORHAR: cpu time 0.0487: real time 0.0487
MIXING: cpu time 0.0094: real time 0.0094
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.63181 500.63181 500.63181
Ewald 189049.95187189058.81507************ 0.65945 3.50197 3.41747
Hartree195495.96109195503.79850************ 0.64591 3.33071 2.77793
E(xc) -2067.04570 -2067.04605 -2061.11055 -0.00001 -0.00033 0.00018
Local ************************381484.35851 -1.39703 -6.85244 -6.16837
n-local 779.61649 779.62326 846.95396 0.00504 0.00059 0.01590
augment -163.49738 -163.49733 -175.52080 -0.01146 0.00077 0.00138
Kinetic 8140.43806 8140.18932 7650.86024 -0.24361 0.01036 -0.06526
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.7098189 -20.1113870 -159.5613986 -0.3416937 -0.0083627 -0.0207799
in kB -16.8460745 -17.1892967 -136.3778747 -0.2920472 -0.0071477 -0.0177607
external PRESSURE = -56.8044153 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1874.54
direct lattice vectors reciprocal lattice vectors
7.383290000 0.000000000 0.000000000 0.135440976 0.078196884 0.000000000
-3.691645000 6.394116700 0.000000000 0.000000000 0.156393767 0.000000000
0.000000000 0.000000000 39.706720000 0.000000000 0.000000000 0.025184654
length of vectors
7.383290000 7.383289997 39.706720000 0.156393767 0.156393767 0.025184654
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.160E+02 0.665E+02 0.213E+03 -.160E+02 -.658E+02 -.213E+03 -.122E+01 -.120E+01 -.769E+00 0.432E-05 0.116E-04 -.962E-03
-.656E+02 -.193E+02 0.213E+03 0.650E+02 0.190E+02 -.213E+03 0.166E+01 -.467E+00 -.770E+00 -.985E-05 -.337E-05 -.962E-03
0.275E+02 -.274E+02 0.878E+03 -.294E+02 0.298E+02 -.879E+03 0.744E+00 -.187E+01 0.702E+00 0.186E-03 -.543E-04 -.477E-03
0.100E+02 0.375E+02 0.878E+03 -.110E+02 -.404E+02 -.879E+03 0.125E+01 0.158E+01 0.704E+00 -.260E-04 0.169E-03 -.439E-03
-.375E+02 -.101E+02 0.878E+03 0.405E+02 0.106E+02 -.879E+03 -.199E+01 0.292E+00 0.701E+00 -.141E-03 -.129E-03 -.464E-03
-.382E+02 0.205E+02 -.802E+03 0.407E+02 -.194E+02 0.802E+03 -.136E+01 -.175E+01 -.329E+00 -.146E-03 0.243E-03 -.108E-02
0.141E+01 -.433E+02 -.802E+03 -.359E+01 0.450E+02 0.802E+03 0.220E+01 -.306E+00 -.327E+00 -.139E-03 -.247E-03 -.108E-02
0.368E+02 0.229E+02 -.802E+03 -.372E+02 -.256E+02 0.802E+03 -.837E+00 0.206E+01 -.326E+00 0.284E-03 0.608E-05 -.108E-02
-.660E+02 0.196E+02 -.133E+03 0.653E+02 -.193E+02 0.131E+03 0.179E+01 0.456E+00 0.772E+00 -.890E-05 -.126E-05 -.915E-03
0.160E+02 -.669E+02 -.133E+03 -.159E+02 0.662E+02 0.131E+03 -.129E+01 0.132E+01 0.772E+00 0.516E-05 -.671E-05 -.915E-03
0.499E+02 0.473E+02 -.133E+03 -.493E+02 -.469E+02 0.131E+03 -.506E+00 -.178E+01 0.772E+00 0.344E-05 0.874E-05 -.915E-03
-.595E+02 0.153E+02 0.552E+03 0.599E+02 -.156E+02 -.552E+03 0.989E+00 0.572E+00 -.112E+01 -.298E-04 0.341E-04 -.858E-03
0.165E+02 -.592E+02 0.552E+03 -.164E+02 0.596E+02 -.552E+03 -.985E+00 0.567E+00 -.112E+01 -.159E-04 -.423E-04 -.860E-03
0.430E+02 0.439E+02 0.552E+03 -.435E+02 -.440E+02 -.552E+03 -.436E-02 -.114E+01 -.112E+01 0.428E-04 0.791E-05 -.856E-03
-.541E+01 -.828E+01 0.120E+04 0.794E+01 0.831E+01 -.120E+04 -.268E+01 -.230E+00 0.175E+01 -.280E-03 0.812E-04 0.115E-02
0.988E+01 -.551E+00 0.120E+04 -.112E+02 0.273E+01 -.120E+04 0.154E+01 -.221E+01 0.175E+01 -.827E-04 -.208E-03 0.113E-02
-.447E+01 0.881E+01 0.120E+04 0.323E+01 -.110E+02 -.120E+04 0.114E+01 0.244E+01 0.175E+01 0.657E-04 0.828E-04 0.124E-02
-.589E+00 -.659E+00 -.765E+03 0.613E+00 0.667E+00 0.766E+03 -.253E-01 -.966E-02 -.989E+00 0.212E-04 -.180E-04 -.843E-03
-----------------------------------------------------------------------------------------------
-.577E-01 -.800E-02 -.750E+02 -.175E-12 0.211E-12 0.568E-11 0.613E-01 0.788E-02 0.751E+02 -.162E-03 0.129E-03 -.111E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.07729 2.55919 32.47926 -1.867655 1.051301 -2.139278
2.01387 4.18140 32.47932 0.029655 -2.144436 -2.147355
-0.93696 6.04791 32.47888 1.841748 1.089350 -2.141635
-1.04392 2.35625 26.02853 -0.432603 -0.334184 -0.221775
2.17297 4.31194 26.02835 0.506681 -0.207768 -0.223108
-1.12906 6.12004 26.02846 -0.072711 0.541493 -0.222930
-1.04451 2.31401 19.78989 -0.814548 0.384886 -0.482095
2.20995 4.33248 19.78996 0.073773 -0.898080 -0.481599
-1.16542 6.14179 19.78994 0.740883 0.512970 -0.482158
-1.04010 2.34639 13.50069 -0.772510 -0.164088 -1.869128
2.17956 4.32008 13.50066 0.529199 -0.587348 -1.870065
-1.13952 6.12173 13.50065 0.244372 0.751072 -1.870346
2.62731 0.30084 29.21499 -0.396457 -0.998539 -1.053116
5.80902 2.12484 29.21507 1.063311 0.154828 -1.052177
2.63859 3.96843 29.21494 -0.664264 0.843191 -1.052367
2.53737 0.26522 22.90239 0.236378 -0.669828 -0.505699
5.88495 2.06487 22.90236 0.461991 0.540338 -0.505920
2.65258 4.06399 22.90230 -0.698836 0.129611 -0.505279
2.53754 0.25938 16.67475 0.530916 -0.635991 -1.138541
5.88987 2.06799 16.67472 0.285603 0.776623 -1.138146
2.64743 4.06679 16.67475 -0.815801 -0.141310 -1.137955
2.59840 0.31375 10.20140 0.319120 -0.764196 -0.255338
-1.57093 2.09342 10.20136 0.503028 0.658516 -0.255837
2.66409 3.98690 10.20146 -0.821282 0.107657 -0.257411
7.38301 -0.00045 27.27900 0.002896 0.004153 -1.884744
0.00004 0.00001 20.53128 -0.001304 0.000274 -4.964840
0.00006 -0.00003 13.97326 0.000373 0.002442 2.514584
0.00018 0.00008 6.99739 0.000373 0.000086 -1.544663
-0.00043 -0.00034 31.08643 0.001562 0.000590 0.699168
-0.00008 -0.00007 23.78650 0.001762 0.001482 0.264147
0.00007 0.00001 17.27961 -0.001059 0.000457 -3.618415
-0.00002 -0.00003 10.58480 0.000354 -0.000353 -1.262024
4.86684 0.39667 30.78026 0.125630 0.332312 0.080178
-2.77703 4.01628 30.78027 -0.350071 -0.055503 0.079389
1.60209 1.98122 30.77980 0.226898 -0.280264 0.075498
4.90425 0.32858 24.44242 -0.391671 -0.170027 1.235101
-2.73674 4.08287 24.44237 0.343484 -0.254311 1.235437
1.52417 1.98267 24.44247 0.046775 0.423038 1.235313
4.92757 0.34626 18.22220 -1.309045 0.177970 0.382019
-2.76368 4.09401 18.22220 0.499966 -1.218499 0.384156
1.52794 1.95375 18.22217 0.806100 1.041773 0.382925
4.85391 0.33468 11.83876 0.566369 -0.358858 -0.332171
-2.71689 4.03621 11.83871 0.029406 0.669811 -0.330576
1.55473 2.02344 11.83877 -0.598275 -0.314605 -0.330065
-2.16262 4.38279 27.59078 -0.320317 -0.441635 1.070917
0.97746 2.33011 27.59061 0.541288 -0.063320 1.072314
4.87687 -0.31858 27.59081 -0.221820 0.498786 1.071281
-2.17235 4.44499 21.34321 0.671613 -0.973303 0.802111
0.92830 2.29042 21.34317 0.507234 1.067481 0.800734
4.93557 -0.34131 21.34331 -1.177781 -0.094472 0.801835
-2.14421 4.41213 15.05877 0.177928 -0.448148 0.181316
0.94277 2.33144 15.05890 0.296600 0.374077 0.182597
4.89319 -0.34926 15.05885 -0.478651 0.070260 0.182777
-2.05610 4.36545 8.59489 -0.852137 1.199294 0.817914
0.93906 2.43084 8.59477 -0.613688 -1.340060 0.821489
1.11703 5.99199 8.59488 1.464535 0.137987 0.818206
0.00002 -0.00003 28.74155 0.001084 0.002878 -2.045965
-0.00004 0.00002 21.76719 0.001243 -0.000819 6.681708
-3.69166 6.39390 15.30693 0.000668 0.003004 -0.107300
7.38317 -0.00016 8.12497 -0.001118 -0.000232 0.515136
0.00002 0.00008 32.33941 -0.003154 -0.000369 -1.361419
0.00004 0.00005 25.12528 -0.000055 -0.000560 0.878292
-0.00004 -0.00003 18.50873 0.000821 0.000071 7.850562
-0.00025 -0.00039 11.96113 0.002709 0.003675 -0.173919
1.67296 5.78347 32.59103 -0.511960 1.726597 0.707047
-2.15341 4.95102 32.59102 -1.235005 -1.303750 0.708948
0.48071 2.05436 32.59378 1.742662 -0.420052 0.721193
2.10812 6.11749 25.97714 0.438814 -0.820146 1.156660
-2.66024 5.16101 25.97706 0.490215 0.791134 1.156721
0.55226 1.50982 25.97695 -0.929728 0.028874 1.157191
2.17456 6.11131 19.59442 -0.424718 -1.104262 0.026934
-2.68820 5.22166 19.59438 1.168713 0.183996 0.026806
0.51370 1.45526 19.59437 -0.742892 0.920619 0.027221
2.17855 6.06204 13.14006 -1.748808 -1.265433 -0.071258
-2.64747 5.24972 13.14011 1.968729 -0.882425 -0.072604
0.46906 1.47655 13.14016 -0.220203 2.144142 -0.072033
4.24677 4.70067 29.15546 -0.694425 -0.765741 0.326986
1.18934 1.32763 29.15536 1.007805 -0.218165 0.325855
5.63914 0.36605 29.15552 -0.315167 0.983645 0.326509
4.22374 4.95503 22.79499 -0.565534 -1.304376 -0.134796
0.98020 1.18040 22.79502 1.411923 0.163528 -0.134744
5.87096 0.25871 22.79507 -0.847850 1.141914 -0.135635
4.16972 4.94196 16.38016 -0.224413 -2.053041 0.171190
1.01853 1.14018 16.38018 1.888777 0.833069 0.170575
5.88655 0.31200 16.38040 -1.664395 1.220101 0.169103
4.21019 4.75510 9.88334 -0.301400 -1.661857 1.819618
1.16020 1.26861 9.88339 1.588133 0.570648 1.819289
5.70462 0.37045 9.88333 -1.288457 1.091364 1.819199
5.44649 2.43307 31.00958 -0.422190 -0.574817 -0.403432
2.55311 3.49974 31.00926 0.704487 -0.077376 -0.398530
3.07544 0.46146 31.00935 -0.282655 0.654653 -0.404459
5.21060 2.27435 24.56062 -0.288189 1.093474 -0.190452
2.80830 3.37534 24.56055 -0.802366 -0.795577 -0.189772
3.05607 0.74447 24.56062 1.090401 -0.297669 -0.190451
5.18596 2.24122 18.37685 0.173995 1.252182 -0.863771
2.84934 3.37063 18.37687 -1.171176 -0.476268 -0.864734
3.03956 0.78243 18.37684 0.998844 -0.777476 -0.863882
5.25053 2.29140 11.96108 -1.196324 0.456267 0.297008
2.77358 3.40143 11.96107 0.203524 -1.262810 0.297781
3.05088 0.70132 11.96109 0.993976 0.807990 0.296844
-0.64070 5.71075 27.74629 1.156015 -0.685911 -0.439409
-0.93364 2.98387 27.74630 0.015415 1.345144 -0.438966
1.57450 4.09362 27.74618 -1.171464 -0.656792 -0.439473
-0.65166 5.62003 21.46631 1.106052 0.732603 -0.601015
-0.84962 3.01980 21.46627 -1.187167 0.591419 -0.601293
1.50131 4.14840 21.46630 0.080396 -1.323604 -0.601341
-0.66540 5.63003 15.22746 1.329166 0.222164 -0.527415
-0.85150 3.00300 15.22744 -0.855732 1.037637 -0.527399
1.51682 4.15528 15.22749 -0.471515 -1.258608 -0.528517
-0.60358 5.56984 8.79543 -0.149478 -0.198390 1.369162
-0.83014 3.08650 8.79549 0.245770 -0.029298 1.370340
1.43374 4.13191 8.79545 -0.096824 0.229694 1.369746
0.52995 1.78339 38.03297 -0.001287 -0.001643 -0.094285
-----------------------------------------------------------------------------------
total drift: 0.003461 0.000005 0.029019
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -820.1733324170 eV
energy without entropy= -820.0777485993 energy(sigma->0) = -820.14147114
d Force = 0.1178665E+03[-0.130E+02, 0.249E+03] d Energy = 0.6963063E+02 0.482E+02
d Force = 0.8539248E+03[ 0.583E+03, 0.112E+04] d Ewald = 0.8131355E+03 0.408E+02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0761: real time 0.0761
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0541: real time 0.0541
FEWALD: cpu time 0.0037: real time 0.0037
ORTHCH: cpu time 19.1268: real time 19.1287
LOOP+: cpu time 4707.6723: real time 4708.2417
--------------------------------------- Iteration 13( 1) ---------------------------------------
POTLOK: cpu time 0.1829: real time 0.1829
SETDIJ: cpu time 0.0120: real time 0.0120
EDDAV: cpu time 139.3269: real time 139.3414
CHARGE: cpu time 0.7985: real time 0.7987
MIXING: cpu time 0.0022: real time 0.0022
--------------------------------------------
LOOP: cpu time 140.3225: real time 140.3372
eigenvalue-minimisations : 2856
total energy-change (2. order) :-0.5361159E+00 (-0.6867442E+00)
number of electron 518.9999957 magnetization
augmentation part 5.7031582 magnetization
free energy = -0.820709441208E+03 energy without entropy= -0.820636336579E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 2) ---------------------------------------
POTLOK: cpu time 0.0630: real time 0.0630
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 161.7366: real time 161.7568
CHARGE: cpu time 2.5648: real time 2.5653
MIXING: cpu time 0.0021: real time 0.0022
--------------------------------------------
LOOP: cpu time 164.3734: real time 164.3941
eigenvalue-minimisations : 3220
total energy-change (2. order) :-0.2794288E+01 (-0.2605648E+01)
number of electron 518.9999920 magnetization
augmentation part 4.1548951 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0229
0.0229
free energy = -0.823503729043E+03 energy without entropy= -0.823563526126E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 3) ---------------------------------------
POTLOK: cpu time 0.0635: real time 0.0636
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 127.7238: real time 127.7436
CHARGE: cpu time 2.5660: real time 2.5661
MIXING: cpu time 0.0097: real time 0.0097
--------------------------------------------
LOOP: cpu time 130.3698: real time 130.3897
eigenvalue-minimisations : 3136
total energy-change (2. order) : 0.2767646E+01 (-0.1714753E+01)
number of electron 518.9999954 magnetization
augmentation part 5.5939972 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1160
0.2069 0.0252
free energy = -0.820736083089E+03 energy without entropy= -0.820629382368E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 4) ---------------------------------------
POTLOK: cpu time 0.1805: real time 0.1805
SETDIJ: cpu time 0.0128: real time 0.0128
EDDAV: cpu time 170.4558: real time 170.4749
CHARGE: cpu time 0.6023: real time 0.6023
MIXING: cpu time 0.0025: real time 0.0025
--------------------------------------------
LOOP: cpu time 171.2539: real time 171.2730
eigenvalue-minimisations : 4144
total energy-change (2. order) :-0.2681932E-01 (-0.2354182E+00)
number of electron 518.9999956 magnetization
augmentation part 5.7238857 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3720
0.9991 0.0256 0.0914
free energy = -0.820762902411E+03 energy without entropy= -0.820751526538E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 5) ---------------------------------------
POTLOK: cpu time 0.0677: real time 0.0677
SETDIJ: cpu time 0.0071: real time 0.0071
EDDAV: cpu time 146.9290: real time 146.9445
CHARGE: cpu time 0.6732: real time 0.6733
MIXING: cpu time 0.0024: real time 0.0024
--------------------------------------------
LOOP: cpu time 147.6794: real time 147.6950
eigenvalue-minimisations : 3360
total energy-change (2. order) : 0.4291965E-01 (-0.7881530E-02)
number of electron 518.9999956 magnetization
augmentation part 5.6588320 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5562
1.3601 0.7503 0.0256 0.0889
free energy = -0.820719982763E+03 energy without entropy= -0.820625098925E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 6) ---------------------------------------
POTLOK: cpu time 0.0633: real time 0.0633
SETDIJ: cpu time 0.0068: real time 0.0069
EDDAV: cpu time 158.2313: real time 158.2485
CHARGE: cpu time 0.9404: real time 0.9405
MIXING: cpu time 0.0026: real time 0.0026
--------------------------------------------
LOOP: cpu time 159.2444: real time 159.2617
eigenvalue-minimisations : 3276
total energy-change (2. order) : 0.3601761E-03 (-0.1739383E-02)
number of electron 518.9999955 magnetization
augmentation part 5.6701071 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6644
1.5137 1.1383 0.0256 0.0888 0.5558
free energy = -0.820719622587E+03 energy without entropy= -0.820628186535E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 7) ---------------------------------------
POTLOK: cpu time 0.0682: real time 0.0682
SETDIJ: cpu time 0.0065: real time 0.0065
EDDAV: cpu time 132.2497: real time 132.2640
CHARGE: cpu time 3.9012: real time 3.9016
MIXING: cpu time 0.0135: real time 0.0135
--------------------------------------------
LOOP: cpu time 136.2392: real time 136.2538
eigenvalue-minimisations : 3248
total energy-change (2. order) : 0.1489941E-03 (-0.1818702E-03)
number of electron 518.9999956 magnetization
augmentation part 5.6679527 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6948
1.7574 1.2325 0.0256 0.0888 0.5751 0.4892
free energy = -0.820719473593E+03 energy without entropy= -0.820623908846E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 8) ---------------------------------------
POTLOK: cpu time 0.1923: real time 0.1925
SETDIJ: cpu time 0.0114: real time 0.0114
EDDAV: cpu time 124.3370: real time 124.3510
CHARGE: cpu time 0.6957: real time 0.6957
MIXING: cpu time 0.0276: real time 0.0276
--------------------------------------------
LOOP: cpu time 125.2641: real time 125.2783
eigenvalue-minimisations : 3220
total energy-change (2. order) : 0.1237434E-03 (-0.7456154E-04)
number of electron 518.9999955 magnetization
augmentation part 5.6682166 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7696
2.2960 0.9249 0.9249 0.7612 0.0256 0.0888 0.3660
free energy = -0.820719349850E+03 energy without entropy= -0.820624701720E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 9) ---------------------------------------
POTLOK: cpu time 0.1865: real time 0.1865
SETDIJ: cpu time 0.0088: real time 0.0088
EDDAV: cpu time 140.6533: real time 140.6681
CHARGE: cpu time 3.8693: real time 3.8699
MIXING: cpu time 0.0133: real time 0.0133
--------------------------------------------
LOOP: cpu time 144.7312: real time 144.7466
eigenvalue-minimisations : 3136
total energy-change (2. order) :-0.2422406E-04 (-0.1421598E-04)
number of electron 518.9999955 magnetization
augmentation part 5.6701701 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8211
2.3845 1.1383 1.1383 0.0256 0.0888 0.7942 0.6394 0.3593
free energy = -0.820719374074E+03 energy without entropy= -0.820625812928E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 10) ---------------------------------------
POTLOK: cpu time 0.1948: real time 0.1951
SETDIJ: cpu time 0.0111: real time 0.0111
EDDAV: cpu time 137.1207: real time 137.1342
CHARGE: cpu time 0.7407: real time 0.7407
MIXING: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 138.0705: real time 138.0843
eigenvalue-minimisations : 3024
total energy-change (2. order) :-0.2010011E-04 (-0.5278411E-05)
number of electron 518.9999955 magnetization
augmentation part 5.6702419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8459
2.4254 1.3025 1.3025 0.0256 0.0888 0.7364 0.7364 0.6378 0.3573
free energy = -0.820719394174E+03 energy without entropy= -0.820625902556E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 11) ---------------------------------------
POTLOK: cpu time 0.0627: real time 0.0627
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 91.2285: real time 91.2414
--------------------------------------------
LOOP: cpu time 91.2998: real time 91.3128
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.3031622E-05 (-0.1255782E-05)
number of electron 518.9999955 magnetization
augmentation part 5.6702419 magnetization
free energy = -0.820719397205E+03 energy without entropy= -0.820626214515E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
1 -65.3816 2 -65.3832 3 -65.3816 4 -66.7274 5 -66.7264
6 -66.7270 7 -66.2068 8 -66.2067 9 -66.2068 10 -66.2181
11 -66.2171 12 -66.2180 13 -66.7389 14 -66.7389 15 -66.7384
16 -66.4664 17 -66.4663 18 -66.4661 19 -66.1103 20 -66.1100
21 -66.1098 22 -66.3840 23 -66.3837 24 -66.3833 25 -67.0101
26 -67.6784 27 -68.2097 28 -68.7626 29 -67.3343 30 -67.8457
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
12.926 15.503 0.002 0.003 -0.003 0.005 0.010 -0.008
15.503 18.596 0.002 0.003 -0.004 0.006 0.013 -0.010
0.002 0.002 -6.307 -0.005 0.008 -8.527 -0.008 0.012
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0.005 0.006 -8.527 -0.008 0.012 -10.836 -0.012 0.020
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total augmentation occupancy for first ion, spin component: 1
6.791 -3.028 -0.285 -0.705 0.431 0.083 0.195 -0.125
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0.195 -0.133 -0.007 -0.328 -0.071 0.002 0.059 0.020
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.6045: real time 0.6045
FORLOC: cpu time 0.0581: real time 0.0581
FORNL : cpu time 29.8905: real time 29.8922
STRESS: cpu time 129.3015: real time 129.3130
FORCOR: cpu time 0.1025: real time 0.1025
FORHAR: cpu time 0.1834: real time 0.1834
MIXING: cpu time 0.0240: real time 0.0240
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.63181 500.63181 500.63181
Ewald 189097.39549189106.22102************ 0.64990 3.49019 3.39867
Hartree195536.76151195544.53296************ 0.62386 3.32159 2.76161
E(xc) -2067.25877 -2067.25920 -2061.31937 0.00001 -0.00034 0.00017
Local ************************381600.68871 -1.34431 -6.83227 -6.13486
n-local 779.85357 779.87130 845.32963 0.01051 0.00103 0.01612
augment -163.44766 -163.45252 -175.47597 -0.01474 0.00078 0.00130
Kinetic 8139.60846 8139.33148 7654.97470 -0.25919 0.01043 -0.06452
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.0900808 -20.4820093 -157.1216637 -0.3339585 -0.0085997 -0.0215136
in kB -17.1710861 -17.5060693 -134.2926218 -0.2854359 -0.0073502 -0.0183878
external PRESSURE = -56.3232591 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1874.54
direct lattice vectors reciprocal lattice vectors
7.383290000 0.000000000 0.000000000 0.135440976 0.078196884 0.000000000
-3.691645000 6.394116700 0.000000000 0.000000000 0.156393767 0.000000000
0.000000000 0.000000000 39.706720000 0.000000000 0.000000000 0.025184654
length of vectors
7.383290000 7.383289997 39.706720000 0.156393767 0.156393767 0.025184654
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.992E+01 -.984E+00 0.120E+04 -.112E+02 0.302E+01 -.120E+04 0.149E+01 -.205E+01 0.173E+01 0.894E-03 -.545E-04 -.547E-02
-.412E+01 0.906E+01 0.120E+04 0.299E+01 -.112E+02 -.120E+04 0.103E+01 0.232E+01 0.173E+01 0.868E-03 0.256E-03 -.639E-02
-.586E+00 -.657E+00 -.766E+03 0.610E+00 0.665E+00 0.766E+03 -.252E-01 -.952E-02 -.972E+00 0.155E-05 0.997E-04 0.222E-02
-----------------------------------------------------------------------------------------------
-.588E-01 -.917E-02 -.732E+02 0.304E-12 -.253E-12 0.341E-12 0.612E-01 0.105E-01 0.730E+02 0.133E-02 -.125E-02 0.142E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.07932 2.56078 32.47520 -1.704271 1.000450 -2.086203
2.01353 4.17887 32.47525 -0.007777 -1.978451 -2.094608
-0.93458 6.04887 32.47482 1.716105 0.973414 -2.088673
-1.04552 2.35583 26.02847 -0.397125 -0.338520 -0.198595
2.17413 4.31077 26.02828 0.492598 -0.174904 -0.199821
-1.12862 6.12163 26.02840 -0.094224 0.512923 -0.199725
-1.04722 2.31432 19.78783 -0.750036 0.387136 -0.443381
2.21104 4.32998 19.78790 0.039527 -0.843320 -0.442862
-1.16380 6.14399 19.78787 0.710605 0.455948 -0.443369
-1.04195 2.34625 13.49613 -0.743669 -0.141933 -1.788539
2.18060 4.31855 13.49611 0.495574 -0.573200 -1.789400
-1.13872 6.12339 13.49609 0.249133 0.714985 -1.789742
2.62681 0.29838 29.21315 -0.412558 -0.986811 -1.034828
5.81140 2.12563 29.21324 1.061139 0.135036 -1.033876
2.63671 3.97010 29.21311 -0.645938 0.851347 -1.033971
2.53843 0.26307 22.90117 0.213612 -0.624509 -0.474809
5.88629 2.06686 22.90114 0.434161 0.497933 -0.475034
2.65018 4.06415 22.90108 -0.648137 0.126713 -0.474373
2.53843 0.25717 16.67102 0.534191 -0.582946 -1.068945
5.89134 2.06985 16.67098 0.238004 0.752975 -1.068525
2.64508 4.06713 16.67101 -0.771434 -0.170718 -1.068318
2.59944 0.31317 10.20074 0.288035 -0.731039 -0.209636
-1.57094 2.09461 10.20070 0.489880 0.614935 -0.210032
2.66306 3.98630 10.20080 -0.776962 0.118113 -0.211833
7.38302 -0.00044 27.27560 0.002852 0.004151 -1.848467
0.00004 0.00001 20.52148 -0.001457 0.000361 -2.921367
0.00006 -0.00003 13.97828 0.000260 0.002214 2.151259
0.00018 0.00007 7.00755 0.001220 0.000781 -4.953469
-0.00043 -0.00034 31.09252 0.001511 0.000629 0.105150
-0.00007 -0.00007 23.78578 0.001611 0.001370 0.415875
0.00007 0.00001 17.27208 -0.001170 0.000397 -1.811693
-0.00002 -0.00003 10.58499 0.000333 -0.000359 -1.335190
4.86586 0.39984 30.78009 0.191206 0.334132 0.041375
-2.77928 4.01385 30.78009 -0.384438 0.000295 0.040635
1.60533 1.98048 30.77963 0.195766 -0.338043 0.036559
4.90337 0.33084 24.44592 -0.337350 -0.185997 1.188129
-2.73825 4.08098 24.44587 0.330193 -0.199155 1.188462
1.52657 1.98231 24.44597 0.005838 0.384138 1.188279
4.92561 0.34912 18.22352 -1.256632 0.148452 0.347584
-2.76518 4.09090 18.22352 0.499325 -1.158231 0.349613
1.53139 1.95402 18.22348 0.754256 1.011182 0.348458
4.85442 0.33599 11.83764 0.596538 -0.372469 -0.327924
-2.71827 4.03599 11.83759 0.026072 0.702865 -0.326340
1.55561 2.02234 11.83765 -0.624994 -0.333910 -0.325861
-2.16086 4.38251 27.59404 -0.381059 -0.382588 1.021712
0.97683 2.33177 27.59387 0.520607 -0.145218 1.023235
4.87575 -0.31996 27.59407 -0.140208 0.521943 1.022050
-2.16909 4.44477 21.34575 0.620541 -0.942569 0.745195
0.92686 2.29335 21.34571 0.506193 1.007768 0.743841
4.93375 -0.34403 21.34585 -1.125563 -0.065493 0.744893
-2.14180 4.41261 15.05931 0.158164 -0.429342 0.169332
0.94114 2.33328 15.05946 0.290304 0.347702 0.170524
4.89240 -0.35159 15.05940 -0.452473 0.078074 0.170727
-2.05565 4.36654 8.59976 -0.898190 1.222589 0.786780
0.93789 2.43069 8.59965 -0.610738 -1.391243 0.790099
1.11775 5.99106 8.59976 1.507875 0.165686 0.786832
0.00002 -0.00003 28.73746 0.001108 0.002930 -1.997808
-0.00004 0.00002 21.77772 0.001250 -0.000825 4.873809
-3.69166 6.39390 15.30757 0.000639 0.002741 -0.028904
7.38317 -0.00016 8.11053 -0.001844 -0.000879 3.802090
0.00002 0.00007 32.33497 -0.002890 -0.000165 -0.865059
0.00004 0.00005 25.12315 -0.000074 -0.000577 0.994315
-0.00005 -0.00003 18.52154 0.000963 0.000012 5.760828
-0.00025 -0.00039 11.96220 0.002715 0.003694 -0.158330
1.67193 5.78497 32.59089 -0.544881 1.578027 0.737651
-2.15420 4.94936 32.59088 -1.089309 -1.257331 0.739342
0.48254 2.05450 32.59368 1.629504 -0.317266 0.751452
2.11051 6.11930 25.98120 0.418800 -0.848538 1.109025
-2.66302 5.16217 25.98111 0.524830 0.787969 1.109151
0.55263 1.50683 25.98101 -0.944314 0.060441 1.109719
2.17294 6.11178 19.59585 -0.425392 -1.141661 0.018967
-2.68780 5.22002 19.59581 1.201520 0.202139 0.018778
0.51492 1.45643 19.59581 -0.775012 0.939817 0.019249
2.17833 6.06255 13.13950 -1.690467 -1.278496 -0.060005
-2.64780 5.24926 13.13955 1.950839 -0.825416 -0.061329
0.46962 1.47648 13.13960 -0.260604 2.100320 -0.060835
4.24719 4.70268 29.15519 -0.716359 -0.834609 0.348927
1.18739 1.32700 29.15508 1.078429 -0.202818 0.347912
5.64067 0.36468 29.15525 -0.363830 1.037009 0.348401
4.22505 4.95506 22.79650 -0.596782 -1.320513 -0.117387
0.97952 1.18151 22.79652 1.441549 0.144504 -0.117396
5.87033 0.25757 22.79658 -0.846148 1.177048 -0.118205
4.17089 4.94024 16.38097 -0.266249 -2.011157 0.159975
1.01944 1.14205 16.38099 1.873515 0.775999 0.159409
5.88448 0.31185 16.38120 -1.607358 1.235417 0.157912
4.21043 4.75564 9.88425 -0.317656 -1.779624 1.925252
1.15960 1.26855 9.88429 1.698351 0.615494 1.924882
5.70497 0.36997 9.88424 -1.382305 1.164315 1.924965
5.44501 2.43401 31.00814 -0.409179 -0.606296 -0.450616
2.55302 3.49799 31.00782 0.725303 -0.050287 -0.445700
3.07700 0.46227 31.00791 -0.316755 0.659063 -0.451601
5.20768 2.27970 24.55937 -0.222857 1.025037 -0.177227
2.80513 3.37015 24.55930 -0.775728 -0.704842 -0.176603
3.06216 0.74432 24.55937 0.998387 -0.320077 -0.177261
5.18353 2.24679 18.37548 0.227468 1.196327 -0.879356
2.84573 3.36573 18.37550 -1.149453 -0.402010 -0.880302
3.04561 0.78175 18.37547 0.923739 -0.795955 -0.879461
5.24591 2.29506 11.96095 -1.102008 0.399670 0.269753
2.77273 3.39560 11.96094 0.205311 -1.153003 0.270430
3.05635 0.70350 11.96095 0.897713 0.754575 0.269538
-0.63499 5.70868 27.74442 1.064578 -0.637626 -0.417529
-0.93470 2.98984 27.74444 0.019341 1.241751 -0.417147
1.56986 4.08972 27.74432 -1.084069 -0.601900 -0.417620
-0.64555 5.62077 21.46514 1.030189 0.752759 -0.595297
-0.85332 3.02473 21.46509 -1.166722 0.515608 -0.595537
1.49890 4.14273 21.46512 0.135735 -1.267874 -0.595600
-0.65872 5.62977 15.22608 1.223184 0.259948 -0.565262
-0.85461 3.00891 15.22605 -0.835439 0.926854 -0.565258
1.51326 4.14963 15.22610 -0.385875 -1.185743 -0.566354
-0.60373 5.56848 8.79986 -0.119017 -0.181821 1.326726
-0.82889 3.08706 8.79992 0.216080 -0.011083 1.327802
1.43264 4.13271 8.79988 -0.098127 0.194899 1.327872
0.52995 1.78338 38.03265 -0.001163 -0.001638 -0.092331
-----------------------------------------------------------------------------------
total drift: 0.003738 0.000109 0.019005
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -820.7193972054 eV
energy without entropy= -820.6262145153 energy(sigma->0) = -820.68833631
d Force = 0.5451635E+00[ 0.449E+00, 0.642E+00] d Energy = 0.5460648E+00-0.901E-03
d Force =-0.2935209E+02[-0.298E+02,-0.289E+02] d Ewald =-0.2935136E+02-0.732E-03
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.1479: real time 0.1479
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0537: real time 0.0537
FEWALD: cpu time 0.0045: real time 0.0045
ORTHCH: cpu time 14.0439: real time 14.0460
LOOP+: cpu time 1723.2751: real time 1723.4686
--------------------------------------- Iteration 14( 1) ---------------------------------------
POTLOK: cpu time 0.1806: real time 0.1806
SETDIJ: cpu time 0.0099: real time 0.0099
EDDAV: cpu time 139.0748: real time 139.0913
CHARGE: cpu time 0.7171: real time 0.7171
MIXING: cpu time 0.0021: real time 0.0021
--------------------------------------------
LOOP: cpu time 139.9844: real time 140.0011
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.4271114E+00 (-0.3446542E+01)
number of electron 518.9999966 magnetization
augmentation part 5.7643236 magnetization
free energy = -0.821146505553E+03 energy without entropy= -0.821089836553E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 2) ---------------------------------------
POTLOK: cpu time 0.0642: real time 0.0642
SETDIJ: cpu time 0.0070: real time 0.0070
EDDAV: cpu time 145.0783: real time 145.0926
CHARGE: cpu time 0.7024: real time 0.7024
MIXING: cpu time 0.0026: real time 0.0026
--------------------------------------------
LOOP: cpu time 145.8545: real time 145.8688
eigenvalue-minimisations : 3220
total energy-change (2. order) :-0.6306830E+01 (-0.6327024E+01)
number of electron 518.9999934 magnetization
augmentation part 4.1923477 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0401
0.0401
free energy = -0.827453335273E+03 energy without entropy= -0.827482524376E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 3) ---------------------------------------
POTLOK: cpu time 0.0634: real time 0.0634
SETDIJ: cpu time 0.0060: real time 0.0060
EDDAV: cpu time 135.3790: real time 135.4031
CHARGE: cpu time 2.3938: real time 2.3938
MIXING: cpu time 0.0288: real time 0.0288
--------------------------------------------
LOOP: cpu time 137.8711: real time 137.8953
eigenvalue-minimisations : 3136
total energy-change (2. order) : 0.6164979E+01 (-0.1707985E+01)
number of electron 518.9999963 magnetization
augmentation part 5.6022129 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2291
0.4138 0.0443
free energy = -0.821288356577E+03 energy without entropy= -0.821188008420E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 4) ---------------------------------------
POTLOK: cpu time 0.1862: real time 0.1862
SETDIJ: cpu time 0.0102: real time 0.0102
EDDAV: cpu time 179.3625: real time 179.3826
CHARGE: cpu time 0.7669: real time 0.7669
MIXING: cpu time 0.0119: real time 0.0119
--------------------------------------------
LOOP: cpu time 180.3376: real time 180.3577
eigenvalue-minimisations : 4144
total energy-change (2. order) :-0.1341238E+00 (-0.6922886E+00)
number of electron 518.9999965 magnetization
augmentation part 5.7763352 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3962
1.0276 0.0460 0.1149
free energy = -0.821422480413E+03 energy without entropy= -0.821440378847E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 5) ---------------------------------------
POTLOK: cpu time 0.1793: real time 0.1794
SETDIJ: cpu time 0.0113: real time 0.0113
EDDAV: cpu time 136.2191: real time 136.2348
CHARGE: cpu time 0.6012: real time 0.6013
MIXING: cpu time 0.0022: real time 0.0022
--------------------------------------------
LOOP: cpu time 137.0132: real time 137.0290
eigenvalue-minimisations : 3472
total energy-change (2. order) : 0.2211827E+00 (-0.9408404E-01)
number of electron 518.9999965 magnetization
augmentation part 5.6846639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5861
1.4125 0.7774 0.0461 0.1081
free energy = -0.821201297729E+03 energy without entropy= -0.821107367271E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 6) ---------------------------------------
POTLOK: cpu time 0.0650: real time 0.0650
SETDIJ: cpu time 0.0071: real time 0.0071
EDDAV: cpu time 146.2818: real time 146.2994
CHARGE: cpu time 4.0498: real time 4.0500
MIXING: cpu time 0.0124: real time 0.0124
--------------------------------------------
LOOP: cpu time 150.4162: real time 150.4339
eigenvalue-minimisations : 3416
total energy-change (2. order) : 0.1179814E-03 (-0.6900590E-02)
number of electron 518.9999964 magnetization
augmentation part 5.7348969 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6828
1.3805 1.2961 0.5833 0.0461 0.1079
free energy = -0.821201179748E+03 energy without entropy= -0.821123606861E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 7) ---------------------------------------
POTLOK: cpu time 0.2580: real time 0.2580
SETDIJ: cpu time 0.0422: real time 0.0422
EDDAV: cpu time 158.9068: real time 158.9314
CHARGE: cpu time 0.7618: real time 0.7618
MIXING: cpu time 0.0027: real time 0.0027
--------------------------------------------
LOOP: cpu time 159.9715: real time 159.9961
eigenvalue-minimisations : 3332
total energy-change (2. order) : 0.1476993E-02 (-0.7679653E-03)
number of electron 518.9999965 magnetization
augmentation part 5.7025778 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7312
1.6269 1.4101 0.0461 0.1079 0.7008 0.4951
free energy = -0.821199702755E+03 energy without entropy= -0.821109579140E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 8) ---------------------------------------
POTLOK: cpu time 0.0627: real time 0.0627
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 131.1433: real time 131.1608
CHARGE: cpu time 0.6021: real time 0.6022
MIXING: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 131.8179: real time 131.8355
eigenvalue-minimisations : 3248
total energy-change (2. order) :-0.4406824E-04 (-0.4216053E-03)
number of electron 518.9999964 magnetization
augmentation part 5.6868560 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7825
2.1936 1.0416 1.0416 0.6771 0.0461 0.1079 0.3696
free energy = -0.821199746823E+03 energy without entropy= -0.821106915563E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 9) ---------------------------------------
POTLOK: cpu time 0.0630: real time 0.0630
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 178.4662: real time 178.4857
CHARGE: cpu time 0.7659: real time 0.7660
MIXING: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 179.3049: real time 179.3245
eigenvalue-minimisations : 3472
total energy-change (2. order) : 0.2958104E-03 (-0.8835953E-04)
number of electron 518.9999965 magnetization
augmentation part 5.7044927 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8169
2.3762 1.1102 1.1102 0.8802 0.0461 0.1079 0.5522 0.3525
free energy = -0.821199451013E+03 energy without entropy= -0.821111033161E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 10) ---------------------------------------
POTLOK: cpu time 0.0635: real time 0.0635
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 130.6033: real time 130.6168
CHARGE: cpu time 2.7080: real time 2.7084
MIXING: cpu time 0.0031: real time 0.0031
--------------------------------------------
LOOP: cpu time 133.3846: real time 133.3986
eigenvalue-minimisations : 3276
total energy-change (2. order) :-0.1984022E-03 (-0.3654863E-04)
number of electron 518.9999965 magnetization
augmentation part 5.7097410 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8397
2.4220 1.2515 1.2515 0.0461 0.1079 0.7722 0.7722 0.5830 0.3505
free energy = -0.821199649415E+03 energy without entropy= -0.821112919438E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 11) ---------------------------------------
POTLOK: cpu time 0.0639: real time 0.0639
SETDIJ: cpu time 0.0070: real time 0.0070
EDDAV: cpu time 145.8377: real time 145.8545
CHARGE: cpu time 0.6067: real time 0.6069
MIXING: cpu time 0.0047: real time 0.0047
--------------------------------------------
LOOP: cpu time 146.5200: real time 146.5369
eigenvalue-minimisations : 3304
total energy-change (2. order) :-0.9659598E-05 (-0.1170067E-04)
number of electron 518.9999964 magnetization
augmentation part 5.7006692 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8512
2.4642 1.4138 1.4138 0.8287 0.8287 0.0461 0.1079 0.5590 0.4984 0.3512
free energy = -0.821199659075E+03 energy without entropy= -0.821110601768E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 12) ---------------------------------------
POTLOK: cpu time 0.0731: real time 0.0732
SETDIJ: cpu time 0.0090: real time 0.0090
EDDAV: cpu time 116.9101: real time 116.9245
--------------------------------------------
LOOP: cpu time 116.9937: real time 117.0081
eigenvalue-minimisations : 2576
total energy-change (2. order) : 0.2611239E-05 (-0.3633620E-05)
number of electron 518.9999964 magnetization
augmentation part 5.7006692 magnetization
free energy = -0.821199656463E+03 energy without entropy= -0.821111970271E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
1 -65.3232 2 -65.3248 3 -65.3231 4 -66.6950 5 -66.6941
6 -66.6946 7 -66.2245 8 -66.2244 9 -66.2244 10 -66.2262
11 -66.2252 12 -66.2261 13 -66.6846 14 -66.6846 15 -66.6841
16 -66.4542 17 -66.4541 18 -66.4539 19 -66.1298 20 -66.1296
21 -66.1294 22 -66.3822 23 -66.3820 24 -66.3816 25 -67.1020
26 -67.6174 27 -68.2096 28 -69.1686 29 -67.4317 30 -67.8306
31 -67.7761 32 -68.8350 33 -66.9942 34 -66.9947 35 -66.9901
36 -66.9902 37 -66.9900 38 -66.9900 39 -66.4621 40 -66.4619
41 -66.4620 42 -66.7469 43 -66.7468 44 -66.7471 45 -67.3477
46 -67.3479 47 -67.3475 48 -66.6579 49 -66.6576 50 -66.6577
51 -66.4759 52 -66.4758 53 -66.4751 54 -66.5518 55 -66.5518
56 -66.5514 57 -68.8039 58 -67.4685 59 -67.3650 60 -69.8037
61 -68.5761 62 -68.2157 63 -67.0559 64 -67.6626 65 -86.8461
66 -86.8461 67 -86.8474 68 -88.6377 69 -88.6380 70 -88.6381
71 -87.9026 72 -87.9027 73 -87.9026 74 -88.2086 75 -88.2090
76 -88.2097 77 -88.6723 78 -88.6711 79 -88.6721 80 -88.2153
81 -88.2155 82 -88.2152 83 -87.9082 84 -87.9084 85 -87.9083
86 -88.5028 87 -88.5033 88 -88.5026 89 -88.0575 90 -88.0579
91 -88.0568 92 -88.4665 93 -88.4663 94 -88.4662 95 -88.0676
96 -88.0678 97 -88.0677 98 -88.1503 99 -88.1501 100 -88.1503
101 -88.6277 102 -88.6281 103 -88.6281 104 -88.2296 105 -88.2294
106 -88.2295 107 -88.0485 108 -88.0485 109 -88.0483 110 -87.6692
111 -87.6698 112 -87.6694 113 -72.6711
E-fermi : 3.3833 XC(G=0): -7.5264 alpha+bet : -9.1424
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.5228 2.00000
2 -20.1809 2.00000
3 -19.9559 2.00000
4 -19.5828 2.00000
5 -19.5547 2.00000
6 -19.1598 2.00000
7 -18.7643 2.00000
8 -18.4327 2.00000
9 -15.9760 2.00000
10 -15.9144 2.00000
11 -15.6178 2.00000
12 -15.4669 2.00000
13 -15.4515 2.00000
14 -15.3302 2.00000
15 -15.3232 2.00000
16 -15.2365 2.00000
17 -15.2364 2.00000
18 -15.1385 2.00000
19 -14.9687 2.00000
20 -14.9687 2.00000
21 -14.7617 2.00000
22 -14.7615 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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15.495 18.585 0.002 0.003 -0.003 0.006 0.013 -0.009
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.6562: real time 0.6563
FORLOC: cpu time 0.0671: real time 0.0671
FORNL : cpu time 22.4670: real time 22.4688
STRESS: cpu time 148.2014: real time 148.2155
FORCOR: cpu time 0.1147: real time 0.1147
FORHAR: cpu time 0.0727: real time 0.0727
MIXING: cpu time 0.0049: real time 0.0049
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.63181 500.63181 500.63181
Ewald 189203.93881189212.68070************ 0.62864 3.46319 3.35560
Hartree195613.24065195620.97011************ 0.65393 3.30542 2.73337
E(xc) -2067.85130 -2067.85186 -2061.89299 -0.00008 -0.00037 0.00027
Local ************************381844.23681 -1.40642 -6.79270 -6.06894
n-local 780.51576 780.51613 842.02922 -0.00301 0.00199 0.01451
augment -163.29170 -163.28628 -175.53760 -0.00810 0.00082 0.00182
Kinetic 8138.13419 8137.92035 7665.34827 -0.21234 0.01016 -0.06308
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.4122062 -20.8192558 -147.4576277 -0.3473756 -0.0114993 -0.0264399
in kB -17.4464083 -17.7943154 -126.0327250 -0.2969036 -0.0098285 -0.0225983
external PRESSURE = -53.7578162 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1874.54
direct lattice vectors reciprocal lattice vectors
7.383290000 0.000000000 0.000000000 0.135440976 0.078196884 0.000000000
-3.691645000 6.394116700 0.000000000 0.000000000 0.156393767 0.000000000
0.000000000 0.000000000 39.706720000 0.000000000 0.000000000 0.025184654
length of vectors
7.383290000 7.383289997 39.706720000 0.156393767 0.156393767 0.025184654
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.355E+02 -.539E+02 -.153E+04 -.436E+02 0.584E+02 0.154E+04 0.683E+01 -.361E+01 -.180E+02 -.188E-02 0.168E-02 -.283E-01
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0.480E+02 0.947E+02 -.742E+03 -.500E+02 -.976E+02 0.741E+03 0.248E+01 0.285E+01 0.111E+01 0.441E-03 -.550E-03 -.989E-02
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-----------------------------------------------------------------------------------------------
-.468E-01 -.158E-01 -.671E+02 -.391E-12 -.229E-12 0.352E-11 0.516E-01 0.166E-01 0.681E+02 -.642E-03 -.650E-04 -.997E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.08388 2.56432 32.46612 -1.348490 0.890909 -1.964059
2.01275 4.17320 32.46614 -0.090378 -1.617398 -1.973109
-0.92924 6.05103 32.46571 1.443505 0.720306 -1.966769
-1.04910 2.35489 26.02834 -0.319890 -0.347833 -0.146376
2.17674 4.30813 26.02815 0.461819 -0.103414 -0.147326
-1.12764 6.12520 26.02826 -0.140942 0.450641 -0.147419
-1.05329 2.31500 19.78321 -0.608008 0.391252 -0.355580
2.21348 4.32437 19.78328 -0.035140 -0.722353 -0.355043
-1.16017 6.14891 19.78325 0.643219 0.330834 -0.355436
-1.04608 2.34594 13.48593 -0.680638 -0.093279 -1.612737
2.18295 4.31512 13.48589 0.421865 -0.542396 -1.613343
-1.13692 6.12713 13.48588 0.259746 0.635984 -1.613867
2.62568 0.29287 29.20905 -0.448025 -0.961674 -0.994130
5.81675 2.12741 29.20914 1.056942 0.091777 -0.993148
2.63250 3.97384 29.20901 -0.606149 0.869662 -0.993057
2.54079 0.25825 22.89843 0.165820 -0.525768 -0.406552
5.88928 2.07133 22.89840 0.372621 0.407100 -0.406785
2.64482 4.06451 22.89834 -0.538562 0.118831 -0.406075
2.54040 0.25223 16.66265 0.540462 -0.465016 -0.913754
5.89463 2.07403 16.66262 0.132692 0.699528 -0.913294
2.63980 4.06789 16.66265 -0.672301 -0.235226 -0.913025
2.60176 0.31187 10.19927 0.219101 -0.653596 -0.116238
-1.57097 2.09727 10.19922 0.457252 0.516451 -0.116595
2.66077 3.98494 10.19932 -0.675255 0.139108 -0.117816
7.38303 -0.00043 27.26797 0.002762 0.004154 -1.752808
0.00005 0.00000 20.49952 -0.001756 0.000568 1.032893
0.00006 -0.00002 13.98953 0.000017 0.001732 1.320210
0.00017 0.00007 7.03030 0.004191 0.003180 -15.546206
-0.00043 -0.00034 31.10616 0.001349 0.000623 -1.398211
-0.00006 -0.00006 23.78417 0.001272 0.001114 0.767858
0.00007 0.00001 17.25519 -0.001346 0.000318 1.544046
-0.00002 -0.00003 10.58540 0.000281 -0.000588 -1.476449
4.86368 0.40694 30.77970 0.338690 0.339754 -0.044824
-2.78433 4.00842 30.77970 -0.463042 0.124964 -0.045452
1.61258 1.97881 30.77924 0.127115 -0.468702 -0.049947
4.90139 0.33589 24.45375 -0.205955 -0.225168 1.083952
-2.74163 4.07673 24.45370 0.298496 -0.065514 1.084278
1.53193 1.98149 24.45381 -0.093596 0.290309 1.083925
4.92123 0.35551 18.22646 -1.124012 0.077100 0.273343
-2.76852 4.08392 18.22647 0.494787 -1.007468 0.275128
1.53911 1.95461 18.22643 0.626007 0.932104 0.274168
4.85555 0.33892 11.83513 0.665297 -0.402432 -0.317327
-2.72137 4.03550 11.83509 0.017667 0.777631 -0.315791
1.55757 2.01990 11.83515 -0.685006 -0.378458 -0.315389
-2.15692 4.38188 27.60135 -0.523976 -0.243299 0.911170
0.97539 2.33547 27.60118 0.471610 -0.338085 0.913007
4.87323 -0.32306 27.60138 0.052134 0.576230 0.911457
-2.16178 4.44428 21.35145 0.496111 -0.864233 0.619391
0.92363 2.29993 21.35140 0.500651 0.860615 0.618164
4.92967 -0.35011 21.35155 -0.995339 0.003320 0.619035
-2.13641 4.41368 15.06054 0.104590 -0.381099 0.142182
0.93751 2.33740 15.06069 0.275552 0.277574 0.143070
4.89062 -0.35680 15.06063 -0.383900 0.100566 0.143435
-2.05465 4.36898 8.61069 -0.984084 1.268801 0.712565
0.93528 2.43034 8.61059 -0.608173 -1.489432 0.715224
1.11936 5.98897 8.61069 1.590801 0.217660 0.713213
0.00002 -0.00003 28.72831 0.001154 0.003048 -1.891876
-0.00003 0.00002 21.80132 0.001240 -0.000803 1.466690
-3.69166 6.39392 15.30901 0.000571 0.002168 0.154457
7.38316 -0.00017 8.07818 -0.004555 -0.003071 14.167852
0.00000 0.00006 32.32503 -0.002264 0.000322 0.419982
0.00004 0.00005 25.11836 -0.000120 -0.000626 1.266175
-0.00005 -0.00002 18.55026 0.001248 -0.000140 1.721101
-0.00025 -0.00039 11.96460 0.002722 0.003717 -0.113169
1.66961 5.78834 32.59057 -0.626109 1.256010 0.806885
-2.15598 4.94565 32.59057 -0.768703 -1.165367 0.808095
0.48662 2.05482 32.59344 1.389338 -0.086019 0.819843
2.11588 6.12338 25.99029 0.367499 -0.911529 0.995130
-2.66923 5.16479 25.99020 0.605081 0.774970 0.995404
0.55347 1.50013 25.99009 -0.973222 0.136437 0.996191
2.16931 6.11283 19.59906 -0.456630 -1.227547 0.002073
-2.68689 5.21634 19.59903 1.291701 0.218070 0.001726
0.51765 1.45905 19.59902 -0.833931 1.009593 0.002360
2.17782 6.06370 13.13825 -1.559413 -1.307693 -0.037053
-2.64854 5.24825 13.13830 1.910533 -0.697460 -0.038348
0.47086 1.47634 13.13835 -0.351226 2.001783 -0.038004
4.24815 4.70719 29.15459 -0.762834 -0.989391 0.396347
1.18302 1.32557 29.15446 1.235745 -0.165903 0.395590
5.64410 0.36161 29.15465 -0.474609 1.154486 0.395691
4.22796 4.95511 22.79987 -0.660297 -1.366002 -0.070383
0.97801 1.18402 22.79990 1.512758 0.112157 -0.070532
5.86892 0.25501 22.79995 -0.853651 1.254800 -0.071153
4.17350 4.93639 16.38277 -0.356246 -1.927011 0.125959
1.02147 1.14623 16.38280 1.845842 0.656190 0.125478
5.87985 0.31151 16.38301 -1.489835 1.271329 0.123938
4.21099 4.75686 9.88629 -0.365484 -2.010375 2.145505
1.15827 1.26843 9.88633 1.921960 0.689588 2.144923
5.70575 0.36887 9.88627 -1.558607 1.320779 2.145096
5.44171 2.43613 31.00492 -0.375804 -0.677577 -0.559893
2.55283 3.49406 31.00461 0.770503 0.014473 -0.554940
3.08050 0.46410 31.00468 -0.395941 0.665649 -0.560758
5.20115 2.29167 24.55658 -0.074470 0.862076 -0.146499
2.79803 3.35851 24.55651 -0.708758 -0.495026 -0.146004
3.07580 0.74399 24.55658 0.782914 -0.367215 -0.146605
5.17808 2.25927 18.37240 0.348410 1.059373 -0.912053
2.83764 3.35477 18.37242 -1.091145 -0.228750 -0.912962
3.05915 0.78023 18.37239 0.744707 -0.832446 -0.912144
5.23556 2.30325 11.96064 -0.883523 0.269737 0.207421
2.77081 3.38255 11.96064 0.208467 -0.899076 0.207874
3.06863 0.70836 11.96065 0.675699 0.630234 0.207090
-0.62222 5.70404 27.74023 0.847350 -0.527851 -0.369441
-0.93708 3.00324 27.74025 0.032920 0.998583 -0.369194
1.55945 4.08098 27.74013 -0.880688 -0.469033 -0.369601
-0.63183 5.62244 21.46250 0.850037 0.793974 -0.579624
-0.86162 3.03577 21.46245 -1.112415 0.338933 -0.579775
1.49349 4.13002 21.46248 0.261396 -1.132264 -0.579873
-0.64376 5.62919 15.22298 0.978450 0.341444 -0.645075
-0.86159 3.02215 15.22295 -0.783598 0.673943 -0.645100
1.50529 4.13698 15.22300 -0.193082 -1.014627 -0.646158
-0.60406 5.56543 8.80979 -0.041885 -0.161832 1.237126
-0.82609 3.08830 8.80986 0.160547 0.045702 1.238117
1.43017 4.13452 8.80982 -0.118998 0.118327 1.237469
0.52994 1.78337 38.03193 -0.001212 -0.001530 -0.089142
-----------------------------------------------------------------------------------
total drift: 0.004208 0.000731 -0.005943
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -821.1996564633 eV
energy without entropy= -821.1119702705 energy(sigma->0) = -821.17042773
d Force = 0.4643403E+00[-0.765E-01, 0.101E+01] d Energy = 0.4802593E+00-0.159E-01
d Force =-0.6925337E+02[-0.717E+02,-0.668E+02] d Ewald =-0.6924044E+02-0.129E-01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0767: real time 0.0767
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0502: real time 0.0502
FEWALD: cpu time 0.0036: real time 0.0036
ORTHCH: cpu time 10.6541: real time 10.6551
LOOP+: cpu time 1941.8506: real time 1942.0835
--------------------------------------- Iteration 15( 1) ---------------------------------------
POTLOK: cpu time 0.0657: real time 0.0657
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 111.9483: real time 111.9588
CHARGE: cpu time 3.3154: real time 3.3161
MIXING: cpu time 0.0019: real time 0.0019
--------------------------------------------
LOOP: cpu time 115.3382: real time 115.3493
eigenvalue-minimisations : 2688
total energy-change (2. order) : 0.5087600E+01 (-0.1655116E+03)
number of electron 518.9999983 magnetization
augmentation part 5.4402685 magnetization
free energy = -0.816112058666E+03 energy without entropy= -0.815915369682E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 2) ---------------------------------------
POTLOK: cpu time 0.0657: real time 0.0657
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 155.7468: real time 155.7681
CHARGE: cpu time 0.5990: real time 0.5990
MIXING: cpu time 0.0023: real time 0.0023
--------------------------------------------
LOOP: cpu time 156.4205: real time 156.4418
eigenvalue-minimisations : 3248
total energy-change (2. order) :-0.3230539E+02 (-0.4361175E+02)
number of electron 519.0000013 magnetization
augmentation part 5.5908408 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4104
0.4104
free energy = -0.848417448936E+03 energy without entropy= -0.848386106827E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 3) ---------------------------------------
POTLOK: cpu time 0.0659: real time 0.0659
SETDIJ: cpu time 0.0083: real time 0.0083
EDDAV: cpu time 156.4585: real time 156.4755
CHARGE: cpu time 0.5594: real time 0.5594
MIXING: cpu time 0.0245: real time 0.0245
--------------------------------------------
LOOP: cpu time 157.1166: real time 157.1336
eigenvalue-minimisations : 3752
total energy-change (2. order) : 0.5716365E+01 (-0.3756978E+02)
number of electron 518.9999998 magnetization
augmentation part 6.1315599 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3359
0.4749 0.1968
free energy = -0.842701083869E+03 energy without entropy= -0.842779921453E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 4) ---------------------------------------
POTLOK: cpu time 0.1577: real time 0.1577
SETDIJ: cpu time 0.0081: real time 0.0081
EDDAV: cpu time 153.9502: real time 153.9720
CHARGE: cpu time 2.4588: real time 2.4594
MIXING: cpu time 0.0097: real time 0.0097
--------------------------------------------
LOOP: cpu time 156.5845: real time 156.6069
eigenvalue-minimisations : 3584
total energy-change (2. order) : 0.1913258E+02 (-0.1025143E+02)
number of electron 519.0000006 magnetization
augmentation part 6.0066200 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4576
0.6150 0.6150 0.1427
free energy = -0.823568504505E+03 energy without entropy= -0.823550319389E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 5) ---------------------------------------
POTLOK: cpu time 0.1760: real time 0.1761
SETDIJ: cpu time 0.0138: real time 0.0138
EDDAV: cpu time 149.6250: real time 149.6444
CHARGE: cpu time 0.6104: real time 0.6104
MIXING: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 150.4285: real time 150.4480
eigenvalue-minimisations : 3360
total energy-change (2. order) : 0.2939662E+01 (-0.1649997E+01)
number of electron 519.0000005 magnetization
augmentation part 5.7990594 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5533
0.7918 0.7918 0.1457 0.4838
free energy = -0.820628842052E+03 energy without entropy= -0.820641473547E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 6) ---------------------------------------
POTLOK: cpu time 0.0802: real time 0.0802
SETDIJ: cpu time 0.0084: real time 0.0084
EDDAV: cpu time 176.9677: real time 176.9978
CHARGE: cpu time 0.8112: real time 0.8115
MIXING: cpu time 0.0029: real time 0.0029
--------------------------------------------
LOOP: cpu time 177.8704: real time 177.9008
eigenvalue-minimisations : 3304
total energy-change (2. order) : 0.4671416E+00 (-0.7897803E+00)
number of electron 518.9999987 magnetization
augmentation part 5.0385929 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4411
0.6836 0.6836 0.5414 0.1651 0.1318
free energy = -0.820161700473E+03 energy without entropy= -0.819934618891E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 7) ---------------------------------------
POTLOK: cpu time 0.0759: real time 0.0759
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 133.3539: real time 133.3782
CHARGE: cpu time 0.7626: real time 0.7626
MIXING: cpu time 0.0028: real time 0.0028
--------------------------------------------
LOOP: cpu time 134.2019: real time 134.2263
eigenvalue-minimisations : 3164
total energy-change (2. order) :-0.5550665E+00 (-0.3035213E+01)
number of electron 519.0000005 magnetization
augmentation part 5.8097855 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6106
1.1992 1.1992 0.4734 0.4734 0.1434 0.1751
free energy = -0.820716766964E+03 energy without entropy= -0.820749899108E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 8) ---------------------------------------
POTLOK: cpu time 0.0621: real time 0.0621
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 174.1549: real time 174.1757
CHARGE: cpu time 0.6387: real time 0.6390
MIXING: cpu time 0.0025: real time 0.0025
--------------------------------------------
LOOP: cpu time 174.8649: real time 174.8860
eigenvalue-minimisations : 3696
total energy-change (2. order) :-0.6137158E+00 (-0.2805398E+01)
number of electron 518.9999968 magnetization
augmentation part 4.4964654 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5753
1.2167 1.2167 0.4645 0.4645 0.4029 0.1434 0.1185
free energy = -0.821330482732E+03 energy without entropy= -0.821307518374E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 9) ---------------------------------------
POTLOK: cpu time 0.0673: real time 0.0673
SETDIJ: cpu time 0.0064: real time 0.0064
EDDAV: cpu time 140.3514: real time 140.3699
CHARGE: cpu time 0.7385: real time 0.7386
MIXING: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 141.1667: real time 141.1854
eigenvalue-minimisations : 3220
total energy-change (2. order) : 0.1578350E+01 (-0.3140378E+01)
number of electron 519.0000003 magnetization
augmentation part 5.7829668 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6080
1.4348 1.4348 0.4809 0.4809 0.3863 0.3863 0.1437 0.1161
free energy = -0.819752132683E+03 energy without entropy= -0.819725333340E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 10) ---------------------------------------
POTLOK: cpu time 0.0616: real time 0.0617
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 157.6125: real time 157.6365
CHARGE: cpu time 0.6516: real time 0.6518
MIXING: cpu time 0.0043: real time 0.0043
--------------------------------------------
LOOP: cpu time 158.3367: real time 158.3610
eigenvalue-minimisations : 3388
total energy-change (2. order) :-0.1295270E+01 (-0.2036159E+01)
number of electron 518.9999966 magnetization
augmentation part 4.2786177 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6675
1.5768 1.5768 0.7326 0.7326 0.4010 0.4010 0.3332 0.1437 0.1101
free energy = -0.821047403157E+03 energy without entropy= -0.821087839203E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 11) ---------------------------------------
POTLOK: cpu time 0.0675: real time 0.0676
SETDIJ: cpu time 0.0073: real time 0.0073
EDDAV: cpu time 137.7755: real time 137.7939
CHARGE: cpu time 0.6151: real time 0.6152
MIXING: cpu time 0.0146: real time 0.0146
--------------------------------------------
LOOP: cpu time 138.4801: real time 138.4985
eigenvalue-minimisations : 3360
total energy-change (2. order) : 0.1375709E+01 (-0.3491955E+01)
number of electron 519.0000003 magnetization
augmentation part 5.8087710 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6673
2.1110 1.2221 0.7789 0.7789 0.4693 0.3859 0.3859 0.2877 0.1437 0.1100
free energy = -0.819671694463E+03 energy without entropy= -0.819660559312E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 12) ---------------------------------------
POTLOK: cpu time 0.1818: real time 0.1818
SETDIJ: cpu time 0.0546: real time 0.0546
EDDAV: cpu time 172.2843: real time 172.3052
CHARGE: cpu time 3.8741: real time 3.8747
MIXING: cpu time 0.0180: real time 0.0180
--------------------------------------------
LOOP: cpu time 176.4127: real time 176.4343
eigenvalue-minimisations : 3556
total energy-change (2. order) : 0.2128832E+00 (-0.4410286E-01)
number of electron 518.9999996 magnetization
augmentation part 5.5984885 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6564
2.2617 1.1057 0.8273 0.8273 0.4330 0.4330 0.3634 0.3634 0.3518 0.1437
0.1100
free energy = -0.819458811284E+03 energy without entropy= -0.819386157680E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 13) ---------------------------------------
POTLOK: cpu time 0.1791: real time 0.1791
SETDIJ: cpu time 0.0108: real time 0.0108
EDDAV: cpu time 156.6390: real time 156.6602
CHARGE: cpu time 1.7726: real time 1.7728
MIXING: cpu time 0.0040: real time 0.0040
--------------------------------------------
LOOP: cpu time 158.6055: real time 158.6270
eigenvalue-minimisations : 3276
total energy-change (2. order) : 0.7226771E-02 (-0.3027406E-02)
number of electron 518.9999998 magnetization
augmentation part 5.5298740 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6794
2.4163 0.9870 0.9870 0.9509 0.5653 0.5653 0.3962 0.3962 0.3174 0.3174
0.1437 0.1100
free energy = -0.819451584513E+03 energy without entropy= -0.819343367944E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 14) ---------------------------------------
POTLOK: cpu time 0.0725: real time 0.0725
SETDIJ: cpu time 0.0073: real time 0.0073
EDDAV: cpu time 161.6191: real time 161.6393
CHARGE: cpu time 0.6036: real time 0.6037
MIXING: cpu time 0.0042: real time 0.0042
--------------------------------------------
LOOP: cpu time 162.3066: real time 162.3269
eigenvalue-minimisations : 3752
total energy-change (2. order) :-0.1834407E-01 (-0.2106065E-02)
number of electron 518.9999994 magnetization
augmentation part 5.4355779 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6973
2.4108 1.1974 1.1974 0.9016 0.6407 0.6407 0.4164 0.4164 0.3474 0.3474
0.2952 0.1437 0.1100
free energy = -0.819469928587E+03 energy without entropy= -0.819327524429E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 15) ---------------------------------------
POTLOK: cpu time 0.0648: real time 0.0648
SETDIJ: cpu time 0.0086: real time 0.0086
EDDAV: cpu time 141.2421: real time 141.2599
CHARGE: cpu time 0.6230: real time 0.6232
MIXING: cpu time 0.0041: real time 0.0041
--------------------------------------------
LOOP: cpu time 141.9427: real time 141.9606
eigenvalue-minimisations : 3248
total energy-change (2. order) : 0.2387849E-01 (-0.3687289E-02)
number of electron 519.0000001 magnetization
augmentation part 5.6742559 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7152
2.3980 1.3168 1.3168 0.9004 0.7040 0.7040 0.4663 0.4663 0.4377 0.3809
0.3809 0.2873 0.1437 0.1100
free energy = -0.819446050095E+03 energy without entropy= -0.819396844003E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 16) ---------------------------------------
POTLOK: cpu time 0.0628: real time 0.0628
SETDIJ: cpu time 0.0070: real time 0.0070
EDDAV: cpu time 147.6659: real time 147.6851
CHARGE: cpu time 0.5994: real time 0.5996
MIXING: cpu time 0.0047: real time 0.0047
--------------------------------------------
LOOP: cpu time 148.3398: real time 148.3592
eigenvalue-minimisations : 3528
total energy-change (2. order) : 0.1283535E-02 (-0.5202625E-03)
number of electron 519.0000000 magnetization
augmentation part 5.6576803 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6995
2.4009 1.3110 1.3110 0.8912 0.7451 0.7451 0.5425 0.5425 0.4025 0.4025
0.1437 0.1100 0.3286 0.3286 0.2876
free energy = -0.819444766559E+03 energy without entropy= -0.819367964336E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 17) ---------------------------------------
POTLOK: cpu time 0.0625: real time 0.0625
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 150.3442: real time 150.3689
CHARGE: cpu time 0.6959: real time 0.6959
MIXING: cpu time 0.0049: real time 0.0049
--------------------------------------------
LOOP: cpu time 151.1142: real time 151.1389
eigenvalue-minimisations : 3332
total energy-change (2. order) : 0.1727986E-02 (-0.2356906E-03)
number of electron 519.0000000 magnetization
augmentation part 5.6547817 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7400
2.3784 1.3146 1.3146 0.9447 0.9447 0.8821 0.6569 0.6569 0.6360 0.4297
0.4297 0.3558 0.3558 0.2872 0.1437 0.1100
free energy = -0.819443038574E+03 energy without entropy= -0.819364045955E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 18) ---------------------------------------
POTLOK: cpu time 0.0644: real time 0.0644
SETDIJ: cpu time 0.0082: real time 0.0082
EDDAV: cpu time 151.7097: real time 151.7297
CHARGE: cpu time 0.6635: real time 0.6636
MIXING: cpu time 0.0049: real time 0.0049
--------------------------------------------
LOOP: cpu time 152.4507: real time 152.4708
eigenvalue-minimisations : 3388
total energy-change (2. order) : 0.9373385E-03 (-0.1186592E-03)
number of electron 518.9999998 magnetization
augmentation part 5.5717143 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8075
2.0518 2.0518 1.1529 1.1529 1.2309 1.2309 0.7057 0.7057 0.6803 0.6803
0.4215 0.4215 0.3506 0.3506 0.2866 0.1437 0.1100
free energy = -0.819442101235E+03 energy without entropy= -0.819321578046E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 19) ---------------------------------------
POTLOK: cpu time 0.0622: real time 0.0623
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 146.5981: real time 146.6158
CHARGE: cpu time 0.6007: real time 0.6009
MIXING: cpu time 0.0051: real time 0.0051
--------------------------------------------
LOOP: cpu time 147.2729: real time 147.2908
eigenvalue-minimisations : 3248
total energy-change (2. order) : 0.2595616E-02 (-0.3960495E-03)
number of electron 518.9999999 magnetization
augmentation part 5.6147697 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8000
2.2413 2.2413 1.1204 1.1204 1.1665 1.1665 0.7068 0.7068 0.7118 0.7118
0.4222 0.4222 0.1437 0.1100 0.3508 0.3508 0.2866 0.4191
free energy = -0.819439505619E+03 energy without entropy= -0.819340706270E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 20) ---------------------------------------
POTLOK: cpu time 0.0621: real time 0.0621
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 151.9472: real time 151.9663
CHARGE: cpu time 3.8107: real time 3.8109
MIXING: cpu time 0.0233: real time 0.0233
--------------------------------------------
LOOP: cpu time 155.8500: real time 155.8693
eigenvalue-minimisations : 3472
total energy-change (2. order) :-0.3909834E-03 (-0.1397905E-03)
number of electron 518.9999999 magnetization
augmentation part 5.6205301 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7880
2.3120 1.4778 1.4387 1.4387 1.1293 1.1293 0.7113 0.7113 0.7439 0.7439
0.6876 0.4219 0.4219 0.1437 0.1100 0.3509 0.3509 0.2866 0.3632
free energy = -0.819439896603E+03 energy without entropy= -0.819343404863E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 21) ---------------------------------------
POTLOK: cpu time 0.1741: real time 0.1741
SETDIJ: cpu time 0.0110: real time 0.0110
EDDAV: cpu time 148.9300: real time 148.9463
CHARGE: cpu time 0.5991: real time 0.5992
MIXING: cpu time 0.0052: real time 0.0052
--------------------------------------------
LOOP: cpu time 149.7193: real time 149.7358
eigenvalue-minimisations : 3248
total energy-change (2. order) : 0.1964514E-03 (-0.2206977E-04)
number of electron 518.9999999 magnetization
augmentation part 5.6015971 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8009
2.1468 2.1468 1.2027 1.2027 1.2892 1.2892 0.8081 0.8081 0.6944 0.6944
0.6406 0.6406 0.4214 0.4214 0.1437 0.1100 0.3505 0.3505 0.2866 0.3706
free energy = -0.819439700151E+03 energy without entropy= -0.819333654904E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 22) ---------------------------------------
POTLOK: cpu time 0.0650: real time 0.0650
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 146.5839: real time 146.6038
CHARGE: cpu time 0.6053: real time 0.6053
MIXING: cpu time 0.0077: real time 0.0077
--------------------------------------------
LOOP: cpu time 147.2688: real time 147.2887
eigenvalue-minimisations : 2968
total energy-change (2. order) :-0.1280357E-03 (-0.7763322E-05)
number of electron 518.9999998 magnetization
augmentation part 5.5973450 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8427
2.1720 1.9756 1.5642 1.5642 1.2872 1.2872 0.8709 0.8709 0.7104 0.7104
0.7456 0.7456 0.7467 0.4216 0.4216 0.1437 0.1100 0.3507 0.3507 0.2866
0.3616
free energy = -0.819439828187E+03 energy without entropy= -0.819332265021E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 23) ---------------------------------------
POTLOK: cpu time 0.2302: real time 0.2302
SETDIJ: cpu time 0.0175: real time 0.0175
EDDAV: cpu time 117.6323: real time 117.6502
CHARGE: cpu time 3.8931: real time 3.8933
MIXING: cpu time 0.0244: real time 0.0244
--------------------------------------------
LOOP: cpu time 121.7976: real time 121.8156
eigenvalue-minimisations : 2604
total energy-change (2. order) :-0.1278416E-03 (-0.7409621E-05)
number of electron 518.9999998 magnetization
augmentation part 5.5958280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8546
2.2642 2.0066 2.0066 1.4450 1.2573 1.2573 0.9338 0.9338 0.7174 0.7174
0.7872 0.7872 0.6205 0.6205 0.4216 0.4216 0.1437 0.1100 0.3506 0.3506
0.2866 0.3619
free energy = -0.819439956029E+03 energy without entropy= -0.819332417961E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 24) ---------------------------------------
POTLOK: cpu time 0.1842: real time 0.1842
SETDIJ: cpu time 0.0124: real time 0.0124
EDDAV: cpu time 145.8224: real time 145.8422
CHARGE: cpu time 3.6392: real time 3.6397
MIXING: cpu time 0.0239: real time 0.0239
--------------------------------------------
LOOP: cpu time 149.6821: real time 149.7024
eigenvalue-minimisations : 2996
total energy-change (2. order) :-0.3479823E-04 (-0.8017325E-05)
number of electron 518.9999999 magnetization
augmentation part 5.6106421 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8649
2.2677 2.2677 2.2461 1.2584 1.2584 1.3206 1.0253 1.0253 0.8374 0.8374
0.7079 0.7079 0.6554 0.6554 0.4216 0.4216 0.1437 0.1100 0.3506 0.3506
0.2866 0.3761 0.3599
free energy = -0.819439990827E+03 energy without entropy= -0.819339611296E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 25) ---------------------------------------
POTLOK: cpu time 0.1895: real time 0.1898
SETDIJ: cpu time 0.0141: real time 0.0141
EDDAV: cpu time 125.8547: real time 125.8705
CHARGE: cpu time 0.8389: real time 0.8391
MIXING: cpu time 0.0243: real time 0.0243
--------------------------------------------
LOOP: cpu time 126.9216: real time 126.9378
eigenvalue-minimisations : 2772
total energy-change (2. order) :-0.2035893E-03 (-0.3945142E-05)
number of electron 518.9999999 magnetization
augmentation part 5.6175248 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8774
2.5130 2.2616 2.2616 1.3329 1.3329 1.1735 1.1735 1.0350 0.8604 0.8604
0.7106 0.7106 0.7029 0.7029 0.6116 0.4216 0.4216 0.1437 0.1100 0.3506
0.3506 0.2866 0.3623 0.3668
free energy = -0.819440194416E+03 energy without entropy= -0.819343244547E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 26) ---------------------------------------
POTLOK: cpu time 0.1791: real time 0.1791
SETDIJ: cpu time 0.0116: real time 0.0116
EDDAV: cpu time 126.3651: real time 126.3809
CHARGE: cpu time 3.6868: real time 3.6871
MIXING: cpu time 0.0258: real time 0.0258
--------------------------------------------
LOOP: cpu time 130.2684: real time 130.2845
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.1060245E-03 (-0.1126728E-05)
number of electron 518.9999999 magnetization
augmentation part 5.6110316 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9192
2.5461 2.5461 2.4860 1.4580 1.4580 1.2469 1.2469 0.9456 0.9456 0.9647
0.7133 0.7133 0.7645 0.7645 0.6840 0.6840 0.4216 0.4216 0.1437 0.1100
0.3506 0.3506 0.2866 0.3660 0.3623
free energy = -0.819440088392E+03 energy without entropy= -0.819339866822E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 27) ---------------------------------------
POTLOK: cpu time 0.1738: real time 0.1738
SETDIJ: cpu time 0.0117: real time 0.0117
EDDAV: cpu time 111.4178: real time 111.4320
CHARGE: cpu time 0.6006: real time 0.6006
MIXING: cpu time 0.0070: real time 0.0070
--------------------------------------------
LOOP: cpu time 112.2109: real time 112.2251
eigenvalue-minimisations : 2212
total energy-change (2. order) :-0.5985628E-04 (-0.1923744E-05)
number of electron 518.9999999 magnetization
augmentation part 5.6073153 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9167
2.6376 2.6376 2.3698 1.4673 1.4673 1.2531 1.2531 0.9906 0.9906 1.0064
0.8128 0.8128 0.7148 0.7148 0.6878 0.6878 0.1437 0.1100 0.4216 0.4216
0.5201 0.3506 0.3506 0.2866 0.3650 0.3601
free energy = -0.819440148248E+03 energy without entropy= -0.819337821102E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 28) ---------------------------------------
POTLOK: cpu time 0.0636: real time 0.0636
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 123.1967: real time 123.2134
CHARGE: cpu time 2.5935: real time 2.5936
MIXING: cpu time 0.0075: real time 0.0075
--------------------------------------------
LOOP: cpu time 125.8679: real time 125.8847
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.5091796E-04 (-0.9338896E-06)
number of electron 518.9999999 magnetization
augmentation part 5.6046681 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9039
2.6193 2.6193 2.2096 1.4801 1.4801 1.2071 1.2071 1.0867 1.0867 1.0021
0.8498 0.8498 0.7127 0.7127 0.7025 0.7025 0.6692 0.1437 0.1100 0.4216
0.4216 0.3506 0.3506 0.2866 0.3979 0.3632 0.3632
free energy = -0.819440199166E+03 energy without entropy= -0.819336515246E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 29) ---------------------------------------
POTLOK: cpu time 0.0743: real time 0.0744
SETDIJ: cpu time 0.0092: real time 0.0092
EDDAV: cpu time 86.8271: real time 86.8381
CHARGE: cpu time 1.5323: real time 1.5325
MIXING: cpu time 0.0082: real time 0.0082
--------------------------------------------
LOOP: cpu time 88.4510: real time 88.4624
eigenvalue-minimisations : 1876
total energy-change (2. order) :-0.2896021E-04 (-0.2431380E-06)
number of electron 518.9999999 magnetization
augmentation part 5.6031494 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9265
2.6819 2.6819 1.4950 1.4950 1.6655 1.6655 1.4834 1.2160 1.2160 0.9263
0.9263 1.0008 0.7101 0.7101 0.7207 0.7207 0.7249 0.7249 0.1437 0.1100
0.4216 0.4216 0.3506 0.3506 0.2866 0.3709 0.3648 0.3573
free energy = -0.819440228126E+03 energy without entropy= -0.819335806384E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 30) ---------------------------------------
POTLOK: cpu time 0.0817: real time 0.0817
SETDIJ: cpu time 0.0147: real time 0.0147
EDDAV: cpu time 109.0675: real time 109.0809
CHARGE: cpu time 0.6061: real time 0.6062
MIXING: cpu time 0.0092: real time 0.0092
--------------------------------------------
LOOP: cpu time 109.7792: real time 109.7927
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.3187315E-04 (-0.3546534E-06)
number of electron 518.9999999 magnetization
augmentation part 5.6039682 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9793
3.9307 2.6610 1.9156 1.9156 1.4412 1.4412 1.2599 1.2599 1.1532 1.1532
0.9517 0.9517 0.7116 0.7116 0.7804 0.7804 0.7553 0.7285 0.7285 0.1437
0.1100 0.4216 0.4216 0.3506 0.3506 0.2866 0.3660 0.3649 0.3534
free energy = -0.819440259999E+03 energy without entropy= -0.819336218675E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 31) ---------------------------------------
POTLOK: cpu time 0.0818: real time 0.0818
SETDIJ: cpu time 0.0084: real time 0.0084
EDDAV: cpu time 100.3415: real time 100.3554
CHARGE: cpu time 0.6080: real time 0.6083
MIXING: cpu time 0.0120: real time 0.0120
--------------------------------------------
LOOP: cpu time 101.0516: real time 101.0658
eigenvalue-minimisations : 1988
total energy-change (2. order) :-0.2785304E-04 (-0.3559900E-06)
number of electron 518.9999999 magnetization
augmentation part 5.6046942 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0047
4.2350 2.7900 2.0965 1.4704 1.4704 1.5569 1.5569 1.4579 1.1884 1.1884
0.9353 0.9353 0.8801 0.8801 0.7116 0.7116 0.7243 0.7243 0.7303 0.7303
0.1437 0.1100 0.4216 0.4216 0.3506 0.3506 0.2866 0.3653 0.3653 0.3530
free energy = -0.819440287852E+03 energy without entropy= -0.819336535672E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 32) ---------------------------------------
POTLOK: cpu time 0.1517: real time 0.1517
SETDIJ: cpu time 0.0092: real time 0.0092
EDDAV: cpu time 85.4639: real time 85.4844
CHARGE: cpu time 3.7737: real time 3.7747
MIXING: cpu time 0.0327: real time 0.0327
--------------------------------------------
LOOP: cpu time 89.4312: real time 89.4527
eigenvalue-minimisations : 1876
total energy-change (2. order) :-0.1142088E-04 (-0.1353189E-06)
number of electron 518.9999999 magnetization
augmentation part 5.6048209 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0102
4.3368 2.8880 2.2049 1.4827 1.4827 1.6232 1.6232 1.4033 1.2195 1.2195
0.9671 0.9671 0.9240 0.9240 0.7113 0.7113 0.7400 0.7400 0.7023 0.7023
0.1437 0.1100 0.4216 0.4216 0.5734 0.3506 0.3506 0.2866 0.3659 0.3646
0.3529
free energy = -0.819440299273E+03 energy without entropy= -0.819336588921E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 33) ---------------------------------------
POTLOK: cpu time 0.3239: real time 0.3239
SETDIJ: cpu time 0.0138: real time 0.0138
EDDAV: cpu time 105.1333: real time 105.1470
--------------------------------------------
LOOP: cpu time 105.4724: real time 105.4861
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.4775306E-05 (-0.3212843E-07)
number of electron 518.9999999 magnetization
augmentation part 5.6048209 magnetization
free energy = -0.819440304049E+03 energy without entropy= -0.819336831337E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
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31 -67.5491 32 -68.4288 33 -67.0102 34 -67.0096 35 -67.0039
36 -67.0110 37 -67.0108 38 -67.0104 39 -67.1219 40 -67.1217
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51 -67.0514 52 -67.0506 53 -67.0511 54 -66.3773 55 -66.3773
56 -66.3769 57 -68.8042 58 -67.1807 59 -67.4109 60 -67.3442
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81 -88.4172 82 -88.4171 83 -88.4378 84 -88.4374 85 -88.4376
86 -88.2633 87 -88.2636 88 -88.2630 89 -87.7526 90 -87.7520
91 -87.7514 92 -88.4313 93 -88.4313 94 -88.4309 95 -88.4765
96 -88.4769 97 -88.4765 98 -88.4280 99 -88.4280 100 -88.4278
101 -88.5749 102 -88.5754 103 -88.5756 104 -88.4292 105 -88.4291
106 -88.4292 107 -88.4949 108 -88.4946 109 -88.4951 110 -87.6764
111 -87.6770 112 -87.6768 113 -72.6175
E-fermi : 3.4518 XC(G=0): -7.5164 alpha+bet : -9.1424
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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198 -1.4858 2.00000
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200 -1.3338 2.00000
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202 -1.3025 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 3.7675: real time 3.7683
FORLOC: cpu time 0.0407: real time 0.0407
FORNL : cpu time 19.8584: real time 19.8601
STRESS: cpu time 150.9429: real time 150.9608
FORCOR: cpu time 0.1169: real time 0.1169
FORHAR: cpu time 0.0761: real time 0.0761
MIXING: cpu time 0.0103: real time 0.0103
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.63181 500.63181 500.63181
Ewald 190182.26716190190.18297************ 0.51219 3.37834 3.00040
Hartree196338.29926196345.12673************ 0.60869 3.15924 2.39132
E(xc) -2067.56552 -2067.56683 -2061.61986 -0.00117 -0.00078 0.00104
Local ************************384151.90010 -1.21209 -6.54775 -5.36412
n-local 792.80637 792.82399 835.65115 0.00909 0.00786 0.00509
augment -163.78523 -163.78595 -174.46279 -0.01517 -0.00036 0.00170
Kinetic 8111.30245 8111.04104 7709.59950 -0.23312 0.01021 -0.06346
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.5730492 -21.9705413 -153.2395908 -0.3315826 0.0067697 -0.0280234
in kB -18.4385862 -18.7783245 -130.9745959 -0.2834052 0.0057861 -0.0239518
external PRESSURE = -56.0638355 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1874.54
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.851E-02 0.251E-01 -.194E+02 -.138E-12 0.326E-12 0.307E-11 0.122E-01 -.231E-01 0.192E+02 0.778E-04 0.712E-04 0.131E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.13903 2.60379 32.37198 2.053485 0.200834 0.102627
2.00639 4.10592 32.37167 -1.198272 1.680845 0.100885
-0.86762 6.07895 32.37140 -0.855309 -1.880139 0.098361
-1.07628 2.34200 26.02442 0.168799 -0.082838 0.419444
2.20154 4.29104 26.02415 -0.013924 0.187328 0.420775
-1.12518 6.15517 26.02429 -0.156254 -0.105636 0.419297
-1.10080 2.32742 19.74941 0.365454 0.313157 0.111956
2.22649 4.27700 19.74949 -0.454168 0.161342 0.112271
-1.12565 6.18386 19.74944 0.088898 -0.473790 0.112789
-1.08423 2.34213 13.39316 -0.273284 0.624966 0.019883
2.20537 4.28394 13.39307 -0.404827 -0.544758 0.022139
-1.12112 6.16208 13.39307 0.677732 -0.076716 0.020296
2.60951 0.24077 29.16418 -0.199368 -0.669821 -0.336168
5.86996 2.13941 29.16433 0.678364 0.161499 -0.334777
2.59552 4.01391 29.16418 -0.476772 0.508685 -0.334104
2.55775 0.21960 22.87414 0.105263 0.247737 0.119253
5.91427 2.10538 22.87410 -0.266568 -0.033072 0.119287
2.60282 4.06910 22.87406 0.163355 -0.213859 0.120009
2.56336 0.21422 16.59554 0.622794 0.427197 0.224803
5.91607 2.11288 16.59552 -0.681858 0.325707 0.225109
2.59540 4.06702 16.59556 0.060587 -0.752083 0.225651
2.61961 0.29025 10.18843 0.170751 0.383079 0.759933
-1.56115 2.12355 10.18835 -0.417248 -0.044376 0.761187
2.63310 3.98034 10.18841 0.246965 -0.338929 0.761606
7.38315 -0.00027 27.18669 0.001948 0.003493 0.752427
0.00006 0.00000 20.39838 -0.000981 0.001028 13.238973
0.00007 0.00005 14.08174 -0.000912 -0.001229 -6.454994
0.00024 0.00012 6.81865 -0.003507 -0.003361 10.938760
-0.00040 -0.00034 31.15242 0.000428 0.000367 -10.473957
0.00004 0.00002 23.79187 -0.001467 -0.000696 3.115175
0.00004 0.00002 17.19379 -0.000402 -0.000210 8.048828
-0.00000 -0.00003 10.55545 0.000253 -0.000783 0.915206
4.85878 0.45435 30.77653 0.964151 0.584967 -0.475901
-2.82289 3.98054 30.77650 -0.986477 0.540406 -0.475386
1.65622 1.95916 30.77594 0.029050 -1.128312 -0.479718
4.88572 0.35944 24.52157 1.135153 -0.489545 0.264115
-2.75418 4.05136 24.52154 -0.142827 1.229275 0.264383
1.56010 1.98321 24.52165 -0.989903 -0.735453 0.262514
4.87198 0.39321 18.24903 1.107558 -0.699951 -0.214664
-2.77656 4.02255 18.24913 0.051845 1.311015 -0.215384
1.59629 1.97830 18.24903 -1.159876 -0.609634 -0.214333
4.87650 0.34661 11.81405 0.381767 -0.289912 -0.199785
-2.73843 4.04975 11.81406 0.060592 0.476775 -0.199440
1.55363 1.99784 11.81417 -0.440584 -0.186101 -0.200213
-2.14619 4.37304 27.66244 -1.439600 0.848024 0.009377
0.97764 2.34893 27.66232 -0.014058 -1.667322 0.008269
4.86022 -0.32791 27.66249 1.456259 0.823745 0.008943
-2.10975 4.42262 21.39707 -1.046174 0.491596 -0.350489
0.91638 2.35580 21.39695 0.097327 -1.152557 -0.347672
4.88492 -0.38433 21.39718 0.950134 0.661513 -0.350974
-2.10375 4.41141 15.07055 -0.635737 0.395959 -0.166508
0.92304 2.36668 15.07078 -0.024875 -0.744608 -0.170069
4.87225 -0.38395 15.07071 0.660847 0.352958 -0.166948
-2.07052 4.41045 8.68783 0.496631 0.168188 0.376535
0.90728 2.39582 8.68784 -0.395344 0.344641 0.375062
1.16319 5.98198 8.68784 -0.102940 -0.514327 0.376168
0.00003 0.00003 28.63538 0.000857 0.001085 -0.601742
0.00000 -0.00001 21.96634 -0.000590 0.000355 -8.615203
-3.69167 6.39405 15.32048 -0.000831 -0.002165 3.771214
7.38304 -0.00028 8.20566 0.002698 0.003057 -11.305051
-0.00014 0.00002 32.27817 0.001690 0.003350 8.639315
0.00004 0.00004 25.11911 -0.000328 -0.000571 1.571607
-0.00006 0.00002 18.74967 0.001252 -0.000381 -12.181126
-0.00018 -0.00031 11.97566 0.001000 0.001888 0.645904
1.64284 5.83475 32.60640 -0.979144 -1.354997 0.672212
-2.18277 4.89926 32.60650 1.666537 -0.166372 0.670630
0.54002 2.05475 32.61002 -0.692793 1.520108 0.678725
2.15419 6.12640 26.06326 -0.167175 -1.036295 -0.207850
-2.69102 5.19649 26.06316 0.981616 0.373783 -0.206413
0.53692 1.46540 26.06304 -0.814395 0.662613 -0.204057
2.13885 6.09192 19.61719 -0.841224 -1.409641 0.282725
-2.65358 5.20040 19.61719 1.642703 -0.022518 0.282605
0.51482 1.49591 19.61717 -0.801502 1.431387 0.283575
2.14086 6.04159 13.13039 1.053247 -0.918283 -0.060800
-2.61094 5.22730 13.13041 0.268868 1.370648 -0.060408
0.47021 1.51929 13.13048 -1.321787 -0.451932 -0.060355
4.23685 4.71094 29.15985 -1.033713 -0.894154 0.183166
1.18541 1.31391 29.15961 1.292042 -0.448872 0.184090
5.65302 0.36954 29.15990 -0.257230 1.340299 0.181650
4.22997 4.92556 22.81733 -0.989254 -0.942116 0.726024
1.00258 1.20058 22.81737 1.310116 -0.386177 0.725122
5.84228 0.26805 22.81738 -0.319782 1.327868 0.725747
4.18042 4.87255 16.39572 -1.122076 0.022963 0.118290
1.07325 1.18414 16.39575 0.542335 -0.983471 0.119560
5.82120 0.33742 16.39589 0.579237 0.961725 0.117051
4.20615 4.71976 9.94467 -1.241199 -0.297725 1.303502
1.19275 1.28282 9.94470 0.879967 -0.926317 1.307086
5.67604 0.39159 9.94463 0.362814 1.224397 1.303951
5.41487 2.43322 30.97455 -0.503774 -0.965346 -2.073145
2.56857 3.47226 30.97438 1.087781 0.044736 -2.076884
3.09156 0.48892 30.97424 -0.589789 0.919162 -2.071959
5.16272 2.37799 24.53761 0.871410 -0.744970 0.086991
2.74250 3.28210 24.53757 0.207895 1.124595 0.086352
3.16975 0.73410 24.53762 -1.081560 -0.382907 0.086322
5.15500 2.35275 18.33513 0.828226 -0.714905 -0.832068
2.76823 3.28801 18.33512 0.204602 1.073146 -0.832141
3.15172 0.75347 18.33512 -1.032358 -0.360907 -0.832124
5.15792 2.35530 11.96347 0.930001 -0.436145 -0.681957
2.76458 3.28936 11.96350 -0.088650 1.019794 -0.683677
3.15258 0.74958 11.96347 -0.843712 -0.587145 -0.683174
-0.53169 5.66633 27.70856 -1.086098 0.442683 -0.208794
-0.94972 3.10053 27.70861 0.160161 -1.162828 -0.209432
1.48159 4.02148 27.70845 0.924208 0.714664 -0.208850
-0.53601 5.64921 21.43497 -0.930073 0.439543 -0.201889
-0.93271 3.10538 21.43489 0.084013 -1.024572 -0.201729
1.46872 4.03365 21.43492 0.843959 0.584943 -0.201893
-0.53810 5.63339 15.19139 -1.105760 0.521474 -1.081765
-0.91803 3.11148 15.19137 0.101743 -1.219613 -1.082326
1.45612 4.04353 15.19137 1.002708 0.694019 -1.082478
-0.60684 5.54473 8.89277 0.651029 -0.681837 0.675202
-0.80681 3.09628 8.89290 0.265602 0.905965 0.675492
1.41363 4.14730 8.89283 -0.917649 -0.222332 0.675018
0.52986 1.78324 38.02592 -0.000748 -0.001065 -0.100652
-----------------------------------------------------------------------------------
total drift: 0.003732 0.002025 -0.049138
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -819.4403040486 eV
energy without entropy= -819.3368313369 energy(sigma->0) = -819.40581314
d Force = 0.6848131E+00[-0.124E+02, 0.138E+02] d Energy =-0.1759352E+01 0.244E+01
d Force =-0.5454041E+03[-0.634E+03,-0.457E+03] d Ewald =-0.5495180E+03 0.411E+01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0840: real time 0.0840
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: 1.759352 1 .order -0.684813 -13.809074 12.439448
(g-gl).g = 0.245E+02 g.g = 0.314E+02 gl.gl = 0.297E+02
g(Force) = 0.314E+02 g(Stress)= 0.000E+00 ortho =-0.115E+01
gamma = 0.82526
trial = 0.45316
opt step = 0.17802 (harmonic = 0.23840) maximal distance =0.07833640
next E = -823.763811 (d E = -2.56415)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0528: real time 0.0528
FEWALD: cpu time 0.0039: real time 0.0039
ORTHCH: cpu time 19.7055: real time 19.7071
LOOP+: cpu time 4807.6974: real time 4808.3444
--------------------------------------- Iteration 16( 1) ---------------------------------------
POTLOK: cpu time 0.0775: real time 0.0775
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 143.0624: real time 143.0799
CHARGE: cpu time 0.6048: real time 0.6049
MIXING: cpu time 0.0021: real time 0.0021
--------------------------------------------
LOOP: cpu time 143.7538: real time 143.7714
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.3061079E+01 (-0.6113353E+02)
number of electron 518.9999966 magnetization
augmentation part 5.7055309 magnetization
free energy = -0.822501378366E+03 energy without entropy= -0.822514344359E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 2) ---------------------------------------
POTLOK: cpu time 0.0703: real time 0.0703
SETDIJ: cpu time 0.0086: real time 0.0086
EDDAV: cpu time 136.7284: real time 136.7445
CHARGE: cpu time 0.6849: real time 0.6850
MIXING: cpu time 0.0021: real time 0.0021
--------------------------------------------
LOOP: cpu time 137.4942: real time 137.5105
eigenvalue-minimisations : 3164
total energy-change (2. order) :-0.1691311E+02 (-0.1866534E+02)
number of electron 518.9999928 magnetization
augmentation part 4.3699001 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1095
0.1095
free energy = -0.839414483515E+03 energy without entropy= -0.839368459076E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 3) ---------------------------------------
POTLOK: cpu time 0.0671: real time 0.0671
SETDIJ: cpu time 0.0071: real time 0.0071
EDDAV: cpu time 146.3757: real time 146.3950
CHARGE: cpu time 3.7811: real time 3.7815
MIXING: cpu time 0.0099: real time 0.0099
--------------------------------------------
LOOP: cpu time 150.2408: real time 150.2605
eigenvalue-minimisations : 3164
total energy-change (2. order) : 0.1510559E+02 (-0.2460909E+01)
number of electron 518.9999966 magnetization
augmentation part 5.8983758 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4752
0.8607 0.0898
free energy = -0.824308893794E+03 energy without entropy= -0.824310491949E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 4) ---------------------------------------
POTLOK: cpu time 0.1829: real time 0.1829
SETDIJ: cpu time 0.0136: real time 0.0136
EDDAV: cpu time 160.6651: real time 160.6895
CHARGE: cpu time 0.5707: real time 0.5707
MIXING: cpu time 0.0020: real time 0.0020
--------------------------------------------
LOOP: cpu time 161.4343: real time 161.4588
eigenvalue-minimisations : 3136
total energy-change (2. order) : 0.3629447E+00 (-0.1037513E+00)
number of electron 518.9999966 magnetization
augmentation part 5.8470035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7812
0.0912 1.1262 1.1262
free energy = -0.823945949085E+03 energy without entropy= -0.823934225685E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 5) ---------------------------------------
POTLOK: cpu time 0.0788: real time 0.0788
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 150.5234: real time 150.5409
CHARGE: cpu time 0.6601: real time 0.6603
MIXING: cpu time 0.0022: real time 0.0022
--------------------------------------------
LOOP: cpu time 151.2713: real time 151.2891
eigenvalue-minimisations : 3472
total energy-change (2. order) :-0.1480176E+00 (-0.4047196E+00)
number of electron 518.9999945 magnetization
augmentation part 5.0732049 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6257
1.1388 1.1388 0.0919 0.1335
free energy = -0.824093966724E+03 energy without entropy= -0.823880015043E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 6) ---------------------------------------
POTLOK: cpu time 0.0778: real time 0.0778
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 174.6145: real time 174.6430
CHARGE: cpu time 3.7639: real time 3.7653
MIXING: cpu time 0.0115: real time 0.0115
--------------------------------------------
LOOP: cpu time 178.4745: real time 178.5043
eigenvalue-minimisations : 3388
total energy-change (2. order) : 0.3135082E+00 (-0.6546520E+00)
number of electron 518.9999952 magnetization
augmentation part 5.2312524 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6430
1.2823 1.2823 0.4532 0.0915 0.1059
free energy = -0.823780458500E+03 energy without entropy= -0.823584089497E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 7) ---------------------------------------
POTLOK: cpu time 0.1863: real time 0.1863
SETDIJ: cpu time 0.0112: real time 0.0112
EDDAV: cpu time 166.7868: real time 166.8113
CHARGE: cpu time 0.5913: real time 0.5914
MIXING: cpu time 0.0027: real time 0.0027
--------------------------------------------
LOOP: cpu time 167.5783: real time 167.6029
eigenvalue-minimisations : 3612
total energy-change (2. order) :-0.3710936E-01 (-0.5417312E+00)
number of electron 518.9999967 magnetization
augmentation part 5.8665929 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6941
1.9142 1.0373 0.6818 0.3407 0.0912 0.0991
free energy = -0.823817567857E+03 energy without entropy= -0.823889394866E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 8) ---------------------------------------
POTLOK: cpu time 0.0643: real time 0.0643
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 133.2862: real time 133.3152
CHARGE: cpu time 3.7690: real time 3.7696
MIXING: cpu time 0.0123: real time 0.0123
--------------------------------------------
LOOP: cpu time 137.1386: real time 137.1682
eigenvalue-minimisations : 3248
total energy-change (2. order) : 0.2167088E+00 (-0.4221118E-01)
number of electron 518.9999963 magnetization
augmentation part 5.6291922 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7135
2.1618 0.9278 0.9278 0.3942 0.3942 0.0911 0.0978
free energy = -0.823600859050E+03 energy without entropy= -0.823485133744E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 9) ---------------------------------------
POTLOK: cpu time 0.1813: real time 0.1815
SETDIJ: cpu time 0.0113: real time 0.0113
EDDAV: cpu time 157.8524: real time 157.8827
CHARGE: cpu time 1.2103: real time 1.2104
MIXING: cpu time 0.0136: real time 0.0136
--------------------------------------------
LOOP: cpu time 159.2689: real time 159.2995
eigenvalue-minimisations : 3304
total energy-change (2. order) : 0.2074653E-02 (-0.1119592E-01)
number of electron 518.9999963 magnetization
augmentation part 5.7016591 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7428
2.2271 1.0257 1.0257 0.7252 0.3750 0.3750 0.0911 0.0979
free energy = -0.823598784398E+03 energy without entropy= -0.823524463759E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 10) ---------------------------------------
POTLOK: cpu time 0.1817: real time 0.1817
SETDIJ: cpu time 0.0113: real time 0.0113
EDDAV: cpu time 166.9618: real time 167.0042
CHARGE: cpu time 0.6652: real time 0.6653
MIXING: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 167.8234: real time 167.8658
eigenvalue-minimisations : 3332
total energy-change (2. order) :-0.1114119E-01 (-0.2107061E-02)
number of electron 518.9999959 magnetization
augmentation part 5.4941745 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7528
2.2671 1.2106 1.2106 0.8381 0.3897 0.3897 0.2801 0.0911 0.0979
free energy = -0.823609925592E+03 energy without entropy= -0.823467044441E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 11) ---------------------------------------
POTLOK: cpu time 0.0674: real time 0.0674
SETDIJ: cpu time 0.0065: real time 0.0065
EDDAV: cpu time 165.9118: real time 165.9451
CHARGE: cpu time 0.6006: real time 0.6006
MIXING: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 166.5895: real time 166.6229
eigenvalue-minimisations : 3416
total energy-change (2. order) : 0.1638404E-01 (-0.1186862E-02)
number of electron 518.9999961 magnetization
augmentation part 5.6291071 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7856
2.4110 1.3029 1.3029 0.7960 0.7960 0.3973 0.3973 0.0911 0.0979 0.2638
free energy = -0.823593541557E+03 energy without entropy= -0.823485929924E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 12) ---------------------------------------
POTLOK: cpu time 0.0791: real time 0.0791
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 145.4800: real time 145.4996
CHARGE: cpu time 1.9736: real time 1.9737
MIXING: cpu time 0.0166: real time 0.0166
--------------------------------------------
LOOP: cpu time 147.5559: real time 147.5756
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.2203539E-02 (-0.2079122E-03)
number of electron 518.9999963 magnetization
augmentation part 5.6788317 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8113
2.4304 1.4836 1.4836 0.7651 0.7427 0.7427 0.4098 0.4098 0.0911 0.0979
0.2676
free energy = -0.823595745096E+03 energy without entropy= -0.823509004821E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 13) ---------------------------------------
POTLOK: cpu time 0.1751: real time 0.1753
SETDIJ: cpu time 0.0109: real time 0.0109
EDDAV: cpu time 153.5710: real time 153.5896
CHARGE: cpu time 0.7076: real time 0.7077
MIXING: cpu time 0.0040: real time 0.0040
--------------------------------------------
LOOP: cpu time 154.4686: real time 154.4873
eigenvalue-minimisations : 3388
total energy-change (2. order) : 0.4107510E-03 (-0.1156718E-03)
number of electron 518.9999961 magnetization
augmentation part 5.6095320 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8289
2.5380 1.5100 1.5100 0.9373 0.9373 0.7527 0.0911 0.0979 0.4267 0.4267
0.4506 0.2689
free energy = -0.823595334345E+03 energy without entropy= -0.823480785601E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 14) ---------------------------------------
POTLOK: cpu time 0.0636: real time 0.0636
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 154.6949: real time 154.7132
CHARGE: cpu time 0.7461: real time 0.7461
MIXING: cpu time 0.0037: real time 0.0037
--------------------------------------------
LOOP: cpu time 155.5151: real time 155.5334
eigenvalue-minimisations : 3108
total energy-change (2. order) : 0.3598337E-03 (-0.5305390E-04)
number of electron 518.9999962 magnetization
augmentation part 5.6597858 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8237
2.5674 1.5214 1.4562 1.0165 1.0165 0.7372 0.7372 0.0911 0.0979 0.4091
0.4091 0.3781 0.2701
free energy = -0.823594974511E+03 energy without entropy= -0.823498570873E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 15) ---------------------------------------
POTLOK: cpu time 0.0683: real time 0.0683
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 130.2319: real time 130.2487
CHARGE: cpu time 0.6197: real time 0.6198
MIXING: cpu time 0.0186: real time 0.0187
--------------------------------------------
LOOP: cpu time 130.9451: real time 130.9620
eigenvalue-minimisations : 3024
total energy-change (2. order) : 0.1224338E-03 (-0.8186688E-05)
number of electron 518.9999962 magnetization
augmentation part 5.6452475 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8243
2.5787 1.6712 1.2730 1.2730 1.0226 0.8024 0.8024 0.0911 0.0979 0.4134
0.4134 0.4654 0.2697 0.3662
free energy = -0.823594852077E+03 energy without entropy= -0.823492313726E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 16) ---------------------------------------
POTLOK: cpu time 0.1735: real time 0.1735
SETDIJ: cpu time 0.0112: real time 0.0112
EDDAV: cpu time 125.8057: real time 125.8273
CHARGE: cpu time 3.6188: real time 3.6192
MIXING: cpu time 0.0188: real time 0.0188
--------------------------------------------
LOOP: cpu time 129.6281: real time 129.6500
eigenvalue-minimisations : 2408
total energy-change (2. order) :-0.7223796E-04 (-0.2477405E-05)
number of electron 518.9999962 magnetization
augmentation part 5.6419893 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8752
2.6177 1.7527 1.7527 1.5020 0.9427 0.9427 0.8739 0.6549 0.0911 0.0979
0.4172 0.4172 0.4531 0.2699 0.3420
free energy = -0.823594924315E+03 energy without entropy= -0.823491134740E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 17) ---------------------------------------
POTLOK: cpu time 0.1761: real time 0.1761
SETDIJ: cpu time 0.0158: real time 0.0158
EDDAV: cpu time 105.7897: real time 105.8038
CHARGE: cpu time 0.5999: real time 0.6001
MIXING: cpu time 0.0050: real time 0.0050
--------------------------------------------
LOOP: cpu time 106.5865: real time 106.6008
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2026800E-03 (-0.1924074E-05)
number of electron 518.9999962 magnetization
augmentation part 5.6504282 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8973
2.3189 2.1658 2.1658 1.3098 1.0553 1.0553 0.7658 0.7658 0.7222 0.0911
0.0979 0.4132 0.4132 0.2698 0.4034 0.3432
free energy = -0.823595126995E+03 energy without entropy= -0.823494758131E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 18) ---------------------------------------
POTLOK: cpu time 0.0671: real time 0.0671
SETDIJ: cpu time 0.0072: real time 0.0072
EDDAV: cpu time 128.7276: real time 128.7455
CHARGE: cpu time 0.6022: real time 0.6022
MIXING: cpu time 0.0048: real time 0.0049
--------------------------------------------
LOOP: cpu time 129.4090: real time 129.4268
eigenvalue-minimisations : 2576
total energy-change (2. order) :-0.2942444E-04 (-0.2621352E-05)
number of electron 518.9999962 magnetization
augmentation part 5.6370829 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9118
2.5995 2.5995 1.5291 1.5291 1.0888 1.0888 0.9237 0.7387 0.7387 0.6428
0.0911 0.0979 0.4125 0.4125 0.2698 0.3958 0.3430
free energy = -0.823595156419E+03 energy without entropy= -0.823489550008E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 19) ---------------------------------------
POTLOK: cpu time 0.0695: real time 0.0695
SETDIJ: cpu time 0.0088: real time 0.0088
EDDAV: cpu time 97.0095: real time 97.0216
CHARGE: cpu time 0.6072: real time 0.6072
MIXING: cpu time 0.0066: real time 0.0066
--------------------------------------------
LOOP: cpu time 97.7016: real time 97.7138
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.7617290E-04 (-0.7257250E-06)
number of electron 518.9999962 magnetization
augmentation part 5.6395335 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9123
2.6437 2.6437 1.4230 1.4230 1.1640 1.1640 0.8649 0.8649 0.7934 0.7934
0.0911 0.0979 0.6173 0.4127 0.4127 0.2698 0.3972 0.3439
free energy = -0.823595232592E+03 energy without entropy= -0.823490600088E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 20) ---------------------------------------
POTLOK: cpu time 0.0806: real time 0.0806
SETDIJ: cpu time 0.0101: real time 0.0101
EDDAV: cpu time 122.5143: real time 122.5334
CHARGE: cpu time 0.5974: real time 0.5975
MIXING: cpu time 0.0054: real time 0.0054
--------------------------------------------
LOOP: cpu time 123.2078: real time 123.2269
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.5922695E-04 (-0.4070952E-06)
number of electron 518.9999962 magnetization
augmentation part 5.6396417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9799
3.0883 2.5545 1.7851 1.7851 1.7059 1.0642 1.0642 0.9638 0.7567 0.7567
0.6579 0.0911 0.0979 0.4129 0.4129 0.2698 0.3447 0.4209 0.3861
free energy = -0.823595291819E+03 energy without entropy= -0.823490759045E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 21) ---------------------------------------
POTLOK: cpu time 0.0645: real time 0.0645
SETDIJ: cpu time 0.0083: real time 0.0083
EDDAV: cpu time 113.2982: real time 113.3146
CHARGE: cpu time 0.6459: real time 0.6459
MIXING: cpu time 0.0260: real time 0.0260
--------------------------------------------
LOOP: cpu time 114.0429: real time 114.0593
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.8162603E-04 (-0.6471792E-06)
number of electron 518.9999962 magnetization
augmentation part 5.6382425 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0098
3.5898 2.5690 2.1024 1.6622 1.6622 1.1136 1.1136 0.9145 0.9145 0.7829
0.7829 0.0911 0.0979 0.5966 0.4126 0.4126 0.2698 0.3912 0.3437 0.3728
free energy = -0.823595373445E+03 energy without entropy= -0.823490366652E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 22) ---------------------------------------
POTLOK: cpu time 0.0888: real time 0.0888
SETDIJ: cpu time 0.0072: real time 0.0072
EDDAV: cpu time 106.2566: real time 106.2710
CHARGE: cpu time 0.6064: real time 0.6065
MIXING: cpu time 0.0059: real time 0.0059
--------------------------------------------
LOOP: cpu time 106.9649: real time 106.9793
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.3213555E-04 (-0.2394196E-06)
number of electron 518.9999962 magnetization
augmentation part 5.6397995 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0267
4.0171 2.6349 2.0082 1.6422 1.6422 1.1528 1.1528 0.9969 0.9969 0.7891
0.7891 0.6726 0.6726 0.0911 0.0979 0.4126 0.4126 0.2698 0.3974 0.3441
0.3689
free energy = -0.823595405581E+03 energy without entropy= -0.823490998168E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 23) ---------------------------------------
POTLOK: cpu time 0.0769: real time 0.0769
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 118.7762: real time 118.7943
CHARGE: cpu time 0.7645: real time 0.7646
MIXING: cpu time 0.0056: real time 0.0056
--------------------------------------------
LOOP: cpu time 119.6299: real time 119.6481
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2017811E-04 (-0.1218644E-06)
number of electron 518.9999962 magnetization
augmentation part 5.6409015 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0565
4.5458 2.6733 1.8433 1.8433 1.5142 1.5142 1.0911 1.0911 1.0508 1.0508
0.7616 0.7616 0.0911 0.0979 0.6480 0.4126 0.4126 0.2698 0.4634 0.3969
0.3439 0.3657
free energy = -0.823595425759E+03 energy without entropy= -0.823491416401E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 24) ---------------------------------------
POTLOK: cpu time 0.0661: real time 0.0661
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 96.3009: real time 96.3187
CHARGE: cpu time 0.7144: real time 0.7145
MIXING: cpu time 0.0064: real time 0.0064
--------------------------------------------
LOOP: cpu time 97.0944: real time 97.1125
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1469105E-04 (-0.7716398E-07)
number of electron 518.9999962 magnetization
augmentation part 5.6412981 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0734
4.8690 2.6639 1.9186 1.9186 1.6657 1.6657 1.0769 1.0769 1.0815 1.0815
0.0911 0.0979 0.7592 0.7592 0.6639 0.6639 0.4127 0.4127 0.2698 0.4327
0.3958 0.3441 0.3660
free energy = -0.823595440450E+03 energy without entropy= -0.823491562106E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 25) ---------------------------------------
POTLOK: cpu time 0.0644: real time 0.0644
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 84.8718: real time 84.8829
--------------------------------------------
LOOP: cpu time 84.9450: real time 84.9561
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.8876443E-05 (-0.3590931E-07)
number of electron 518.9999962 magnetization
augmentation part 5.6412981 magnetization
free energy = -0.823595449326E+03 energy without entropy= -0.823491479002E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
1 -65.2524 2 -65.2538 3 -65.2520 4 -66.6658 5 -66.6651
6 -66.6654 7 -66.3816 8 -66.3815 9 -66.3815 10 -66.3534
11 -66.3528 12 -66.3534 13 -66.6104 14 -66.6108 15 -66.6101
16 -66.4860 17 -66.4859 18 -66.4857 19 -66.3104 20 -66.3102
21 -66.3101 22 -66.3997 23 -66.3996 24 -66.3993 25 -67.3811
26 -67.5955 27 -68.1804 28 -68.2297 29 -67.7264 30 -67.7347
31 -67.6640 32 -68.6741 33 -66.9990 34 -66.9992 35 -66.9941
36 -66.9884 37 -66.9882 38 -66.9881 39 -66.7142 40 -66.7139
41 -66.7139 42 -66.8679 43 -66.8678 44 -66.8678 45 -67.3571
46 -67.3569 47 -67.3568 48 -66.8127 49 -66.8124 50 -66.8125
51 -66.7083 52 -66.7079 53 -66.7077 54 -66.4840 55 -66.4840
56 -66.4835 57 -68.8069 58 -67.3353 59 -67.3507 60 -68.7255
61 -68.7832 62 -68.0778 63 -67.1041 64 -67.5205 65 -86.8929
66 -86.8927 67 -86.8935 68 -88.6428 69 -88.6431 70 -88.6430
71 -88.1271 72 -88.1271 73 -88.1270 74 -88.2937 75 -88.2940
76 -88.2944 77 -88.6756 78 -88.6741 79 -88.6755 80 -88.2813
81 -88.2814 82 -88.2812 83 -88.1136 84 -88.1136 85 -88.1136
86 -88.4116 87 -88.4120 88 -88.4113 89 -87.9383 90 -87.9384
91 -87.9374 92 -88.4439 93 -88.4438 94 -88.4436 95 -88.2242
96 -88.2245 97 -88.2242 98 -88.2635 99 -88.2634 100 -88.2634
101 -88.5967 102 -88.5971 103 -88.5972 104 -88.2982 105 -88.2980
106 -88.2981 107 -88.2328 108 -88.2327 109 -88.2328 110 -87.6686
111 -87.6692 112 -87.6688 113 -72.6476
E-fermi : 3.4125 XC(G=0): -7.5292 alpha+bet : -9.1424
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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257 3.3059 1.77514
258 3.3062 1.77377
259 3.3954 1.14419
260 3.5154 0.24372
261 3.5162 0.23974
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
12.911 15.485 0.002 0.003 -0.001 0.004 0.011 -0.005
15.485 18.573 0.002 0.004 -0.002 0.005 0.014 -0.006
0.002 0.002 -6.294 -0.006 0.007 -8.506 -0.009 0.011
0.003 0.004 -0.006 -6.318 -0.015 -0.009 -8.544 -0.024
-0.001 -0.002 0.007 -0.015 -6.327 0.011 -0.024 -8.558
0.004 0.005 -8.506 -0.009 0.011 -10.803 -0.014 0.017
0.011 0.014 -0.009 -8.544 -0.024 -0.014 -10.861 -0.037
-0.005 -0.006 0.011 -0.024 -8.558 0.017 -0.037 -10.884
total augmentation occupancy for first ion, spin component: 1
6.700 -2.968 -0.271 -0.730 0.310 0.078 0.200 -0.092
-2.968 1.506 0.207 0.643 -0.262 -0.049 -0.134 0.063
-0.271 0.207 1.919 -0.019 -0.089 -0.243 -0.009 0.035
-0.730 0.643 -0.019 2.062 0.188 -0.010 -0.328 -0.074
0.310 -0.262 -0.089 0.188 2.198 0.037 -0.075 -0.380
0.078 -0.049 -0.243 -0.010 0.037 0.036 0.003 -0.011
0.200 -0.134 -0.009 -0.328 -0.075 0.003 0.058 0.021
-0.092 0.063 0.035 -0.074 -0.380 -0.011 0.021 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.5972: real time 0.5972
FORLOC: cpu time 0.0410: real time 0.0410
FORNL : cpu time 16.4365: real time 16.4376
STRESS: cpu time 163.0684: real time 163.0875
FORCOR: cpu time 0.1111: real time 0.1111
FORHAR: cpu time 0.0768: real time 0.0768
MIXING: cpu time 0.0075: real time 0.0075
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.63181 500.63181 500.63181
Ewald 189585.70902189594.12185************ 0.58217 3.42333 3.21889
Hartree195895.48590195902.83573************ 0.62222 3.24145 2.59488
E(xc) -2067.06322 -2067.06409 -2061.18943 -0.00047 -0.00048 0.00061
Local ************************382763.35686 -1.29851 -6.68175 -5.78702
n-local 783.48208 783.49680 838.34007 0.00770 0.00416 0.01109
augment -163.36651 -163.36657 -174.42700 -0.01377 0.00036 0.00154
Kinetic 8124.31293 8124.06230 7677.13902 -0.23527 0.01026 -0.06427
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -24.2467583 -24.6416745 -165.0278777 -0.3359361 -0.0026729 -0.0242723
in kB -20.7238179 -21.0613546 -141.0501000 -0.2871262 -0.0022846 -0.0207456
external PRESSURE = -60.9450908 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1874.54
direct lattice vectors reciprocal lattice vectors
7.383290000 0.000000000 0.000000000 0.135440976 0.078196884 0.000000000
-3.691645000 6.394116700 0.000000000 0.000000000 0.156393767 0.000000000
0.000000000 0.000000000 39.706720000 0.000000000 0.000000000 0.025184654
length of vectors
7.383290000 7.383289997 39.706720000 0.156393767 0.156393767 0.025184654
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.269E+02 -.519E+02 -.153E+04 -.330E+02 0.562E+02 0.155E+04 0.626E+01 -.371E+01 -.176E+02 -.957E-03 0.249E-04 -.866E-02
0.313E+02 0.478E+02 -.153E+04 -.319E+02 -.552E+02 0.155E+04 0.870E-01 0.727E+01 -.177E+02 0.495E-03 -.628E-03 -.855E-02
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0.908E+01 -.521E+02 -.124E+03 -.104E+02 0.526E+02 0.124E+03 0.577E+00 -.569E+00 0.199E+00 -.533E-05 0.159E-04 -.195E-02
0.406E+02 0.339E+02 -.124E+03 -.403E+02 -.353E+02 0.124E+03 0.199E+00 0.788E+00 0.198E+00 -.106E-04 -.108E-04 -.195E-02
-.442E+02 0.150E+02 0.558E+03 0.461E+02 -.145E+02 -.557E+03 -.157E+01 -.713E-01 -.221E+01 0.406E-05 0.117E-04 -.185E-02
0.909E+01 -.458E+02 0.558E+03 -.105E+02 0.471E+02 -.557E+03 0.853E+00 -.133E+01 -.221E+01 -.111E-04 -.303E-05 -.185E-02
0.351E+02 0.308E+02 0.558E+03 -.356E+02 -.326E+02 -.557E+03 0.720E+00 0.140E+01 -.221E+01 0.135E-04 -.454E-05 -.186E-02
-.989E+01 -.675E+01 0.121E+04 0.120E+02 0.638E+01 -.121E+04 -.183E+01 0.319E-01 0.608E+00 0.135E-03 -.286E-03 0.248E-02
0.108E+02 -.520E+01 0.121E+04 -.115E+02 0.718E+01 -.121E+04 0.885E+00 -.160E+01 0.601E+00 0.509E-03 0.382E-04 0.248E-02
-.895E+00 0.119E+02 0.121E+04 -.465E+00 -.135E+02 -.121E+04 0.941E+00 0.157E+01 0.604E+00 0.916E-05 0.245E-03 0.226E-02
-.555E+00 -.653E+00 -.766E+03 0.580E+00 0.659E+00 0.767E+03 -.251E-01 -.716E-02 -.100E+01 0.207E-04 -.565E-05 0.201E-02
-----------------------------------------------------------------------------------------------
-.294E-01 -.308E-03 -.501E+02 0.233E-12 0.101E-12 0.227E-11 0.339E-01 0.274E-02 0.504E+02 0.232E-03 -.465E-03 -.253E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.10555 2.57983 32.42914 0.168159 0.520184 -1.236559
2.01025 4.14677 32.42903 -0.528643 -0.117029 -1.244219
-0.90503 6.06200 32.42866 0.364437 -0.407048 -1.240072
-1.05978 2.34983 26.02680 -0.126442 -0.242668 0.081944
2.18648 4.30142 26.02658 0.273241 0.011501 0.081885
-1.12667 6.13698 26.02670 -0.146729 0.230351 0.081233
-1.07195 2.31988 19.76993 -0.219998 0.383995 -0.172235
2.21859 4.30576 19.77000 -0.222956 -0.382345 -0.171807
-1.14661 6.16264 19.76997 0.443091 -0.001755 -0.171756
-1.06106 2.34445 13.44949 -0.530253 0.210420 -0.943060
2.19175 4.30287 13.44943 0.083324 -0.562521 -0.942792
-1.13071 6.14086 13.44942 0.447506 0.353640 -0.943781
2.61933 0.27240 29.19142 -0.346365 -0.857784 -0.726443
5.83765 2.13212 29.19154 0.915361 0.127979 -0.725252
2.61797 3.98958 29.19140 -0.566523 0.729624 -0.724877
2.54746 0.24307 22.88889 0.141257 -0.206263 -0.187553
5.89909 2.08470 22.88886 0.108372 0.225797 -0.187710
2.62832 4.06631 22.88880 -0.249000 -0.019164 -0.187004
2.54942 0.23730 16.63629 0.591657 -0.113745 -0.457615
5.90305 2.08929 16.63626 -0.197372 0.568721 -0.457198
2.62236 4.06755 16.63629 -0.393323 -0.455283 -0.456904
2.60877 0.30338 10.19501 0.208346 -0.287885 0.209343
-1.56711 2.10760 10.19495 0.145605 0.324164 0.209568
2.64990 3.98313 10.19503 -0.353147 -0.034969 0.209029
7.38308 -0.00037 27.23604 0.002451 0.003920 -0.955431
0.00005 0.00000 20.45979 -0.001620 0.000821 7.481386
0.00006 0.00001 14.02575 -0.000527 0.000215 -1.594354
0.00020 0.00009 6.94716 -0.001285 -0.001310 4.250129
-0.00042 -0.00034 31.12433 0.000923 0.000767 -4.235051
-0.00002 -0.00003 23.78719 0.000120 0.000321 1.636546
0.00006 0.00002 17.23107 -0.001135 0.000130 5.784895
-0.00001 -0.00003 10.57364 0.000236 -0.000621 -0.506115
4.86176 0.42556 30.77845 0.580219 0.446903 -0.215654
-2.79948 3.99747 30.77844 -0.675965 0.279141 -0.215739
1.62972 1.97109 30.77794 0.100014 -0.729736 -0.220256
4.89523 0.34514 24.48039 0.213053 -0.286447 0.742694
-2.74656 4.06676 24.48035 0.142330 0.328543 0.742993
1.54300 1.98217 24.48046 -0.355177 -0.040606 0.742087
4.90189 0.37032 18.23533 -0.450587 -0.164873 0.054712
-2.77168 4.05981 18.23537 0.367651 -0.303726 0.055375
1.56157 1.96392 18.23531 0.080348 0.470689 0.055208
4.86378 0.34194 11.82685 0.546296 -0.353576 -0.275749
-2.72807 4.04110 11.82683 0.034403 0.650610 -0.274636
1.55602 2.01123 11.82691 -0.581255 -0.298717 -0.274750
-2.15270 4.37841 27.62535 -0.827533 0.138133 0.569881
0.97628 2.34076 27.62520 0.293755 -0.788562 0.571445
4.86812 -0.32496 27.62539 0.534787 0.648645 0.569865
-2.14134 4.43577 21.36937 0.028698 -0.455620 0.212523
0.92078 2.32188 21.36929 0.380598 0.251364 0.212623
4.91209 -0.36356 21.36947 -0.407579 0.204307 0.212067
-2.12358 4.41279 15.06447 -0.056472 -0.170725 0.000587
0.93182 2.34890 15.06465 0.174932 0.035337 -0.000215
4.88340 -0.36746 15.06459 -0.120780 0.135085 0.001160
-2.06088 4.38527 8.64099 -0.430074 0.830682 0.607402
0.92428 2.41678 8.64093 -0.505737 -0.790006 0.607390
1.13658 5.98622 8.64099 0.934087 -0.043181 0.607469
0.00002 -0.00000 28.69181 0.000979 0.002210 -1.421078
-0.00002 0.00001 21.86615 0.000606 -0.000509 -4.125363
-3.69167 6.39397 15.31351 0.000062 0.000254 1.415061
7.38312 -0.00021 8.12826 0.000524 0.001004 -5.146110
-0.00006 0.00005 32.30662 -0.000768 0.000864 2.899634
0.00004 0.00005 25.11866 -0.000223 -0.000634 1.342560
-0.00005 -0.00001 18.62860 0.001321 -0.000551 -5.384882
-0.00022 -0.00036 11.96895 0.002013 0.002983 0.167268
1.65909 5.80657 32.59679 -0.701694 -0.016109 0.765230
-2.16650 4.92743 32.59683 0.369857 -0.594765 0.765181
0.50760 2.05479 32.59995 0.326064 0.613905 0.775096
2.13093 6.12457 26.01895 0.227551 -0.936726 0.586368
-2.67779 5.17725 26.01886 0.697258 0.666138 0.587132
0.54697 1.48649 26.01875 -0.925233 0.270482 0.588544
2.15734 6.10462 19.60618 -0.503549 -1.276765 0.116916
-2.67381 5.21008 19.60617 1.358148 0.202626 0.116681
0.51654 1.47353 19.60615 -0.853870 1.073964 0.117461
2.16330 6.05502 13.13516 -0.444515 -1.126962 -0.017631
-2.63377 5.24002 13.13520 1.197239 0.177793 -0.018271
0.47061 1.49321 13.13526 -0.752600 0.947601 -0.018142
4.24371 4.70866 29.15665 -0.864956 -0.962071 0.306514
1.18396 1.32099 29.15649 1.264565 -0.268210 0.306253
5.64760 0.36472 29.15671 -0.400171 1.228867 0.305556
4.22875 4.94351 22.80673 -0.793574 -1.171329 0.261025
0.98766 1.19053 22.80676 1.410790 -0.101070 0.260543
5.85845 0.26013 22.80680 -0.617582 1.272866 0.260515
4.17622 4.91131 16.38786 -0.671482 -1.093681 0.135305
1.04181 1.16113 16.38789 1.282766 -0.033817 0.135642
5.85681 0.32169 16.38807 -0.611628 1.128481 0.133644
4.20909 4.74228 9.90922 -0.677404 -1.337167 1.808735
1.17181 1.27408 9.90926 1.496403 0.082159 1.809970
5.69408 0.37780 9.90920 -0.819314 1.255252 1.808733
5.43116 2.43499 30.99299 -0.380704 -0.781130 -1.098368
2.55901 3.48550 30.99274 0.863713 0.061299 -1.095964
3.08484 0.47385 30.99272 -0.486471 0.721238 -1.098641
5.18605 2.32558 24.54913 0.269669 0.333251 -0.053040
2.77621 3.32849 24.54907 -0.423255 0.066481 -0.053005
3.11270 0.74011 24.54913 0.152752 -0.400901 -0.053368
5.16901 2.29600 18.35776 0.489679 0.543314 -0.877955
2.81037 3.32854 18.35777 -0.714861 0.151432 -0.878509
3.09551 0.76972 18.35775 0.227105 -0.696995 -0.878071
5.20506 2.32370 11.96175 -0.196624 -0.008442 -0.146187
2.76836 3.34594 11.96176 0.105430 -0.166680 -0.146472
3.10161 0.72455 11.96176 0.090743 0.174423 -0.146831
-0.58666 5.68923 27.72779 0.186363 -0.175827 -0.305435
-0.94204 3.04146 27.72782 0.058872 0.249519 -0.305588
1.52887 4.05761 27.72768 -0.246238 -0.074374 -0.305621
-0.59419 5.63296 21.45169 0.317226 0.694151 -0.430478
-0.88955 3.06311 21.45162 -0.759813 -0.072402 -0.430499
1.48376 4.09216 21.45165 0.441070 -0.621122 -0.430614
-0.60226 5.63084 15.21057 0.253540 0.452235 -0.853118
-0.88376 3.05725 15.21055 -0.517359 -0.009048 -0.853301
1.48597 4.10027 15.21057 0.264568 -0.443812 -0.853938
-0.60515 5.55730 8.84239 0.246624 -0.340142 1.031868
-0.81852 3.09143 8.84248 0.171072 0.384770 1.032769
1.42367 4.13954 8.84243 -0.418507 -0.042763 1.032218
0.52991 1.78332 38.02957 -0.000958 -0.001381 -0.092598
-----------------------------------------------------------------------------------
total drift: 0.004745 0.001968 0.024247
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -823.5954493265 eV
energy without entropy= -823.4914790017 energy(sigma->0) = -823.56079255
d Force = 0.3848914E+01[ 0.145E+00, 0.755E+01] d Energy = 0.4155145E+01-0.306E+00
d Force = 0.3540841E+03[ 0.323E+03, 0.385E+03] d Ewald = 0.3547772E+03-0.693E+00
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0873: real time 0.0873
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0532: real time 0.0532
FEWALD: cpu time 0.0039: real time 0.0039
ORTHCH: cpu time 14.7459: real time 14.7471
LOOP+: cpu time 3614.0039: real time 3614.5486
--------------------------------------- Iteration 17( 1) ---------------------------------------
POTLOK: cpu time 0.1824: real time 0.1824
SETDIJ: cpu time 0.0120: real time 0.0120
EDDAV: cpu time 127.5404: real time 127.5580
CHARGE: cpu time 0.6094: real time 0.6094
MIXING: cpu time 0.0028: real time 0.0028
--------------------------------------------
LOOP: cpu time 128.3470: real time 128.3646
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.2528856E+01 (-0.5027438E+02)
number of electron 519.0000015 magnetization
augmentation part 5.8561083 magnetization
free energy = -0.826124296906E+03 energy without entropy= -0.826127582315E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 2) ---------------------------------------
POTLOK: cpu time 0.2054: real time 0.2054
SETDIJ: cpu time 0.0157: real time 0.0157
EDDAV: cpu time 157.4984: real time 157.5289
CHARGE: cpu time 0.6871: real time 0.6873
MIXING: cpu time 0.0051: real time 0.0051
--------------------------------------------
LOOP: cpu time 158.4116: real time 158.4424
eigenvalue-minimisations : 3164
total energy-change (2. order) :-0.1773321E+02 (-0.1991433E+02)
number of electron 518.9999983 magnetization
augmentation part 4.4352189 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0766
0.0766
free energy = -0.843857503258E+03 energy without entropy= -0.843852059152E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 3) ---------------------------------------
POTLOK: cpu time 0.0740: real time 0.0740
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 129.1952: real time 129.2110
CHARGE: cpu time 0.6720: real time 0.6722
MIXING: cpu time 0.0217: real time 0.0217
--------------------------------------------
LOOP: cpu time 129.9695: real time 129.9855
eigenvalue-minimisations : 2968
total energy-change (2. order) : 0.1606975E+02 (-0.2666308E+01)
number of electron 519.0000020 magnetization
augmentation part 5.9400341 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4430
0.8165 0.0695
free energy = -0.827787749702E+03 energy without entropy= -0.827796635434E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 4) ---------------------------------------
POTLOK: cpu time 0.2008: real time 0.2008
SETDIJ: cpu time 0.0086: real time 0.0086
EDDAV: cpu time 178.3305: real time 178.3542
CHARGE: cpu time 3.6331: real time 3.6334
MIXING: cpu time 0.0092: real time 0.0092
--------------------------------------------
LOOP: cpu time 182.1822: real time 182.2062
eigenvalue-minimisations : 4060
total energy-change (2. order) :-0.2515611E+01 (-0.4371664E+01)
number of electron 518.9999999 magnetization
augmentation part 5.2620525 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3842
0.9335 0.0677 0.1513
free energy = -0.830303360515E+03 energy without entropy= -0.830105165529E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 5) ---------------------------------------
POTLOK: cpu time 0.1754: real time 0.1754
SETDIJ: cpu time 0.0113: real time 0.0113
EDDAV: cpu time 156.5837: real time 156.6031
CHARGE: cpu time 0.7137: real time 0.7137
MIXING: cpu time 0.0022: real time 0.0022
--------------------------------------------
LOOP: cpu time 157.4863: real time 157.5057
eigenvalue-minimisations : 3500
total energy-change (2. order) : 0.2874353E+01 (-0.5400381E+01)
number of electron 519.0000019 magnetization
augmentation part 5.8991321 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6040
1.1148 1.1148 0.0666 0.1196
free energy = -0.827429007400E+03 energy without entropy= -0.827428249842E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 6) ---------------------------------------
POTLOK: cpu time 0.0734: real time 0.0734
SETDIJ: cpu time 0.0065: real time 0.0065
EDDAV: cpu time 166.7424: real time 166.7621
CHARGE: cpu time 3.7107: real time 3.7108
MIXING: cpu time 0.0110: real time 0.0110
--------------------------------------------
LOOP: cpu time 170.5439: real time 170.5638
eigenvalue-minimisations : 3248
total energy-change (2. order) : 0.2341092E+00 (-0.2766621E+00)
number of electron 519.0000020 magnetization
augmentation part 5.8908314 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6343
1.2399 1.2399 0.5060 0.0667 0.1191
free energy = -0.827194898204E+03 energy without entropy= -0.827230142847E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 7) ---------------------------------------
POTLOK: cpu time 0.1736: real time 0.1737
SETDIJ: cpu time 0.0136: real time 0.0136
EDDAV: cpu time 152.3134: real time 152.3354
CHARGE: cpu time 0.6053: real time 0.6054
MIXING: cpu time 0.0025: real time 0.0025
--------------------------------------------
LOOP: cpu time 153.1084: real time 153.1307
eigenvalue-minimisations : 3388
total energy-change (2. order) : 0.2114262E+00 (-0.5113817E-01)
number of electron 519.0000019 magnetization
augmentation part 5.9040283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7123
1.4289 1.4289 0.7992 0.0667 0.1187 0.4315
free energy = -0.826983472014E+03 energy without entropy= -0.827017823239E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 8) ---------------------------------------
POTLOK: cpu time 0.0779: real time 0.0779
SETDIJ: cpu time 0.0089: real time 0.0089
EDDAV: cpu time 145.3123: real time 145.3283
CHARGE: cpu time 0.5980: real time 0.5981
MIXING: cpu time 0.0026: real time 0.0026
--------------------------------------------
LOOP: cpu time 145.9996: real time 146.0158
eigenvalue-minimisations : 3136
total energy-change (2. order) :-0.2228581E+00 (-0.3530387E+00)
number of electron 519.0000001 magnetization
augmentation part 5.0020233 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6207
1.4440 1.4440 0.7537 0.4546 0.1188 0.0667 0.0634
free energy = -0.827206330074E+03 energy without entropy= -0.826975027657E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 9) ---------------------------------------
POTLOK: cpu time 0.0618: real time 0.0618
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 150.2658: real time 150.2848
CHARGE: cpu time 0.5989: real time 0.5989
MIXING: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 150.9362: real time 150.9552
eigenvalue-minimisations : 3304
total energy-change (2. order) : 0.1809776E+00 (-0.6763532E-02)
number of electron 519.0000006 magnetization
augmentation part 5.2504909 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6439
1.5647 1.5647 0.7838 0.5352 0.0667 0.1186 0.2586 0.2586
free energy = -0.827025352491E+03 energy without entropy= -0.826827400288E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 10) ---------------------------------------
POTLOK: cpu time 0.0642: real time 0.0642
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 142.4369: real time 142.4585
CHARGE: cpu time 0.6052: real time 0.6053
MIXING: cpu time 0.0034: real time 0.0034
--------------------------------------------
LOOP: cpu time 143.1167: real time 143.1383
eigenvalue-minimisations : 3528
total energy-change (2. order) :-0.1296042E-01 (-0.4835790E-02)
number of electron 519.0000005 magnetization
augmentation part 5.1870449 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6879
1.6223 1.6223 0.7871 0.7871 0.6440 0.3609 0.0667 0.1186 0.1824
free energy = -0.827038312909E+03 energy without entropy= -0.826816328619E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 11) ---------------------------------------
POTLOK: cpu time 0.0828: real time 0.0828
SETDIJ: cpu time 0.0157: real time 0.0157
EDDAV: cpu time 166.2385: real time 166.2593
CHARGE: cpu time 3.6421: real time 3.6424
MIXING: cpu time 0.0138: real time 0.0138
--------------------------------------------
LOOP: cpu time 169.9928: real time 170.0140
eigenvalue-minimisations : 3136
total energy-change (2. order) : 0.1555192E+00 (-0.6305872E-01)
number of electron 519.0000012 magnetization
augmentation part 5.6570100 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7254
2.0018 1.3006 1.1764 1.1764 0.4190 0.4070 0.4070 0.0667 0.1186 0.1804
free energy = -0.826882793684E+03 energy without entropy= -0.826791696136E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 12) ---------------------------------------
POTLOK: cpu time 0.1737: real time 0.1737
SETDIJ: cpu time 0.0107: real time 0.0107
EDDAV: cpu time 145.4846: real time 145.5045
CHARGE: cpu time 0.6073: real time 0.6074
MIXING: cpu time 0.0039: real time 0.0039
--------------------------------------------
LOOP: cpu time 146.2803: real time 146.3002
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4298136E-01 (-0.5898609E-02)
number of electron 519.0000018 magnetization
augmentation part 5.8732576 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7354
2.1942 1.3406 0.9493 0.9493 0.8031 0.8031 0.0667 0.1186 0.3679 0.3138
0.1832
free energy = -0.826925775040E+03 energy without entropy= -0.826941900037E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 13) ---------------------------------------
POTLOK: cpu time 0.0737: real time 0.0737
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 136.3101: real time 136.3292
CHARGE: cpu time 0.6048: real time 0.6049
MIXING: cpu time 0.0038: real time 0.0038
--------------------------------------------
LOOP: cpu time 136.9989: real time 137.0182
eigenvalue-minimisations : 3332
total energy-change (2. order) : 0.2287369E-01 (-0.8692321E-03)
number of electron 519.0000016 magnetization
augmentation part 5.7677654 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7677
2.3406 1.0420 1.0420 1.2189 0.9914 0.9914 0.5245 0.0667 0.1186 0.3469
0.3469 0.1828
free energy = -0.826902901355E+03 energy without entropy= -0.826854482109E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 14) ---------------------------------------
POTLOK: cpu time 0.0769: real time 0.0769
SETDIJ: cpu time 0.0087: real time 0.0087
EDDAV: cpu time 154.5318: real time 154.5518
CHARGE: cpu time 0.6919: real time 0.6920
MIXING: cpu time 0.0037: real time 0.0037
--------------------------------------------
LOOP: cpu time 155.3129: real time 155.3330
eigenvalue-minimisations : 3276
total energy-change (2. order) : 0.3372641E-02 (-0.7958221E-03)
number of electron 519.0000015 magnetization
augmentation part 5.6933228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7938
2.5176 1.3136 1.3136 0.9768 0.9768 0.9568 0.6073 0.6073 0.0667 0.1186
0.3405 0.3405 0.1828
free energy = -0.826899528714E+03 energy without entropy= -0.826821648588E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 15) ---------------------------------------
POTLOK: cpu time 0.0654: real time 0.0654
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 151.3978: real time 151.4274
CHARGE: cpu time 0.7526: real time 0.7526
MIXING: cpu time 0.0040: real time 0.0040
--------------------------------------------
LOOP: cpu time 152.2265: real time 152.2562
eigenvalue-minimisations : 3108
total energy-change (2. order) :-0.2729227E-03 (-0.1858373E-03)
number of electron 519.0000015 magnetization
augmentation part 5.7111349 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7900
2.5298 1.3378 1.3378 0.9636 0.9636 0.8211 0.8211 0.8122 0.0667 0.1186
0.4238 0.3407 0.3407 0.1828
free energy = -0.826899801636E+03 energy without entropy= -0.826829482723E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 16) ---------------------------------------
POTLOK: cpu time 0.0755: real time 0.0755
SETDIJ: cpu time 0.0065: real time 0.0065
EDDAV: cpu time 133.9678: real time 133.9918
CHARGE: cpu time 0.7521: real time 0.7523
MIXING: cpu time 0.0187: real time 0.0187
--------------------------------------------
LOOP: cpu time 134.8207: real time 134.8448
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.8317373E-04 (-0.2498201E-04)
number of electron 519.0000015 magnetization
augmentation part 5.7205915 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7945
2.3850 1.3928 1.2720 1.2720 0.9422 0.9422 0.8650 0.8650 0.0667 0.1186
0.5337 0.1828 0.3371 0.3371 0.4049
free energy = -0.826899884810E+03 energy without entropy= -0.826833463149E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 17) ---------------------------------------
POTLOK: cpu time 0.1715: real time 0.1715
SETDIJ: cpu time 0.0114: real time 0.0114
EDDAV: cpu time 162.0628: real time 162.0847
CHARGE: cpu time 0.7225: real time 0.7225
MIXING: cpu time 0.0048: real time 0.0048
--------------------------------------------
LOOP: cpu time 162.9730: real time 162.9949
eigenvalue-minimisations : 3444
total energy-change (2. order) : 0.1351676E-03 (-0.1103838E-04)
number of electron 519.0000015 magnetization
augmentation part 5.7118092 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8447
2.4906 1.5547 1.5547 1.3249 1.3249 0.8967 0.8967 0.8655 0.5969 0.5969
0.0667 0.1186 0.1828 0.3407 0.3407 0.3635
free energy = -0.826899749642E+03 energy without entropy= -0.826829771447E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 18) ---------------------------------------
POTLOK: cpu time 0.0639: real time 0.0639
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 173.6074: real time 173.6417
CHARGE: cpu time 0.6061: real time 0.6063
MIXING: cpu time 0.0052: real time 0.0052
--------------------------------------------
LOOP: cpu time 174.2895: real time 174.3238
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.2800512E-04 (-0.1166589E-04)
number of electron 519.0000015 magnetization
augmentation part 5.7102583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8658
2.3209 1.3223 1.3223 1.5911 1.5911 1.3408 0.8872 0.8872 0.8054 0.6188
0.6188 0.0667 0.1186 0.1828 0.3400 0.3400 0.3655
free energy = -0.826899777648E+03 energy without entropy= -0.826828254015E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 19) ---------------------------------------
POTLOK: cpu time 0.0765: real time 0.0765
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 101.9645: real time 101.9769
CHARGE: cpu time 3.9122: real time 3.9124
MIXING: cpu time 0.0224: real time 0.0224
--------------------------------------------
LOOP: cpu time 105.9826: real time 105.9951
eigenvalue-minimisations : 2716
total energy-change (2. order) :-0.7677631E-04 (-0.3181480E-05)
number of electron 519.0000015 magnetization
augmentation part 5.7136763 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8700
2.4475 1.7439 1.7439 1.3768 1.3768 1.1285 0.9017 0.9017 0.7403 0.7403
0.5732 0.5732 0.0667 0.1186 0.1828 0.3403 0.3403 0.3632
free energy = -0.826899854424E+03 energy without entropy= -0.826830020671E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 20) ---------------------------------------
POTLOK: cpu time 0.2295: real time 0.2297
SETDIJ: cpu time 0.0126: real time 0.0126
EDDAV: cpu time 110.6920: real time 110.7095
--------------------------------------------
LOOP: cpu time 110.9351: real time 110.9528
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.6084629E-05 (-0.1191696E-05)
number of electron 519.0000015 magnetization
augmentation part 5.7136763 magnetization
free energy = -0.826899860509E+03 energy without entropy= -0.826828837393E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
1 -64.9602 2 -64.9609 3 -64.9588 4 -66.5312 5 -66.5308
6 -66.5309 7 -66.5469 8 -66.5467 9 -66.5467 10 -66.6867
11 -66.6866 12 -66.6866 13 -66.3420 14 -66.3431 15 -66.3422
16 -66.4772 17 -66.4773 18 -66.4770 19 -66.6236 20 -66.6234
21 -66.6234 22 -66.5543 23 -66.5543 24 -66.5542 25 -67.4702
26 -67.5940 27 -68.2435 28 -68.5173 29 -67.0848 30 -67.4595
31 -67.7943 32 -68.6539 33 -66.8481 34 -66.8474 35 -66.8422
36 -66.8774 37 -66.8771 38 -66.8769 39 -66.9975 40 -66.9971
41 -66.9969 42 -67.2005 43 -67.2003 44 -67.1999 45 -67.1871
46 -67.1865 47 -67.1868 48 -66.9149 49 -66.9145 50 -66.9147
51 -67.0796 52 -67.0790 53 -67.0794 54 -66.3800 55 -66.3798
56 -66.3794 57 -68.3356 58 -67.3977 59 -67.3839 60 -68.9063
61 -68.0452 62 -67.8112 63 -67.3119 64 -67.4467 65 -86.8234
66 -86.8230 67 -86.8256 68 -88.4758 69 -88.4759 70 -88.4758
71 -88.3172 72 -88.3170 73 -88.3170 74 -88.5701 75 -88.5702
76 -88.5702 77 -88.4297 78 -88.4278 79 -88.4298 80 -88.2831
81 -88.2832 82 -88.2831 83 -88.3810 84 -88.3808 85 -88.3810
86 -88.3990 87 -88.3990 88 -88.3987 89 -87.6446 90 -87.6437
91 -87.6431 92 -88.3440 93 -88.3439 94 -88.3436 95 -88.3981
96 -88.3984 97 -88.3980 98 -88.5538 99 -88.5539 100 -88.5536
101 -88.4347 102 -88.4353 103 -88.4355 104 -88.2986 105 -88.2984
106 -88.2985 107 -88.5587 108 -88.5586 109 -88.5590 110 -87.6039
111 -87.6046 112 -87.6042 113 -72.4779
E-fermi : 3.5721 XC(G=0): -7.5180 alpha+bet : -9.1424
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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250 1.2449 2.00000
251 1.3568 2.00000
252 1.5226 2.00000
253 1.7628 2.00000
254 1.7633 2.00000
255 2.3115 2.00000
256 3.4578 1.81400
257 3.4594 1.80625
258 3.4645 1.78082
259 3.4647 1.77959
260 3.7303 0.02476
261 3.7340 0.01517
262 3.7347 0.01350
263 3.8135 -0.07082
264 3.8161 -0.07091
265 4.1019 -0.00116
266 4.1539 -0.00031
267 4.1543 -0.00031
268 4.6675 -0.00000
269 4.7146 -0.00000
270 4.7208 -0.00000
271 4.7212 -0.00000
272 4.8453 -0.00000
273 4.8884 -0.00000
274 4.8888 -0.00000
275 4.9662 -0.00000
276 4.9746 -0.00000
277 4.9882 -0.00000
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280 5.3805 -0.00000
281 5.4297 -0.00000
282 5.4984 -0.00000
283 5.4989 -0.00000
284 5.5688 -0.00000
285 5.5689 -0.00000
286 5.6646 -0.00000
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288 5.7196 -0.00000
289 5.8240 -0.00000
290 5.9169 -0.00000
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297 6.2109 -0.00000
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299 6.3671 -0.00000
300 6.3874 -0.00000
301 6.3876 -0.00000
302 6.4163 -0.00000
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304 6.5548 -0.00000
305 6.6305 -0.00000
306 6.6307 -0.00000
307 6.6815 -0.00000
308 6.7797 -0.00000
309 6.7802 -0.00000
310 6.8103 -0.00000
311 6.9593 -0.00000
312 6.9601 -0.00000
313 7.0295 -0.00000
314 7.0851 -0.00000
315 7.1354 -0.00000
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317 7.2099 -0.00000
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322 7.3949 -0.00000
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333 7.9026 -0.00000
334 8.0156 -0.00000
335 8.0183 -0.00000
336 8.0811 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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15.443 18.522 0.002 0.005 -0.000 0.005 0.015 -0.002
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.5992: real time 0.5992
FORLOC: cpu time 0.0342: real time 0.0342
FORNL : cpu time 15.2222: real time 15.2229
STRESS: cpu time 159.4328: real time 159.4513
FORCOR: cpu time 0.1084: real time 0.1084
FORHAR: cpu time 0.0735: real time 0.0735
MIXING: cpu time 0.0056: real time 0.0056
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.63181 500.63181 500.63181
Ewald 190237.11832190245.32834************ 0.52251 3.40924 3.08077
Hartree196483.74096196490.83557************ 0.60205 3.26041 2.50184
E(xc) -2067.72296 -2067.72325 -2061.67737 -0.00062 -0.00094 0.00093
Local ************************384253.17191 -1.22033 -6.68799 -5.56760
n-local 783.29953 783.31189 830.39560 0.00672 0.00809 0.00675
augment -163.30644 -163.30714 -173.62871 -0.01494 0.00022 0.00242
Kinetic 8121.80295 8121.54464 7687.62223 -0.22602 0.01295 -0.06824
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.7502239 -28.1454252 -161.6925168 -0.3306171 0.0019762 -0.0431188
in kB -23.7182463 -24.0560267 -138.1993514 -0.2825800 0.0016890 -0.0368539
external PRESSURE = -61.9912081 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1874.54
direct lattice vectors reciprocal lattice vectors
7.383290000 0.000000000 0.000000000 0.135440976 0.078196884 0.000000000
-3.691645000 6.394116700 0.000000000 0.000000000 0.156393767 0.000000000
0.000000000 0.000000000 39.706720000 0.000000000 0.000000000 0.025184654
length of vectors
7.383290000 7.383289997 39.706720000 0.156393767 0.156393767 0.025184654
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.662E+02 -.107E+03 0.443E+03 0.674E+02 0.996E+02 -.445E+03 -.132E+01 0.571E+01 0.284E+01 -.499E-04 -.340E-03 -.439E-01
0.125E+03 -.402E+01 0.443E+03 -.120E+03 0.852E+01 -.445E+03 -.429E+01 -.400E+01 0.283E+01 0.301E-03 0.102E-03 -.439E-01
-.341E+02 0.591E+02 0.112E+04 0.322E+02 -.616E+02 -.113E+04 0.160E+01 0.175E+01 0.432E+01 0.164E-02 0.205E-02 -.743E-02
-.341E+02 -.591E+02 0.112E+04 0.372E+02 0.587E+02 -.113E+04 -.231E+01 0.512E+00 0.432E+01 -.274E-02 0.650E-03 -.743E-02
0.682E+02 0.943E-03 0.112E+04 -.694E+02 0.288E+01 -.113E+04 0.714E+00 -.226E+01 0.432E+01 0.883E-03 -.272E-02 -.745E-02
0.223E+02 -.553E+01 -.109E+04 -.167E+02 0.106E+02 0.110E+04 -.568E+01 -.571E+01 -.928E+01 0.705E-02 -.575E-03 -.368E-01
-.651E+01 0.219E+02 -.109E+04 -.654E+00 -.196E+02 0.110E+04 0.780E+01 -.206E+01 -.928E+01 -.289E-02 0.683E-02 -.367E-01
-.160E+02 -.165E+02 -.109E+04 0.176E+02 0.913E+01 0.110E+04 -.209E+01 0.777E+01 -.927E+01 -.399E-02 -.613E-02 -.367E-01
0.301E+02 -.169E+02 -.460E+03 -.310E+02 0.208E+02 0.458E+03 0.149E+01 -.432E+01 0.161E+01 0.237E-03 0.303E-04 -.421E-01
-.391E+00 0.345E+02 -.460E+03 -.253E+01 -.373E+02 0.458E+03 0.300E+01 0.345E+01 0.160E+01 -.147E-03 0.191E-03 -.421E-01
-.297E+02 -.176E+02 -.460E+03 0.336E+02 0.164E+02 0.458E+03 -.449E+01 0.871E+00 0.160E+01 -.928E-04 -.226E-03 -.421E-01
0.304E+02 -.187E+02 0.227E+03 -.311E+02 0.224E+02 -.226E+03 0.114E+01 -.419E+01 -.161E+01 0.212E-03 -.509E-04 -.432E-01
0.987E+00 0.356E+02 0.227E+03 -.383E+01 -.381E+02 -.226E+03 0.306E+01 0.308E+01 -.161E+01 -.410E-04 0.242E-03 -.432E-01
-.314E+02 -.169E+02 0.227E+03 0.349E+02 0.157E+02 -.226E+03 -.420E+01 0.111E+01 -.161E+01 -.145E-03 -.180E-03 -.432E-01
0.285E+02 -.140E+02 0.880E+03 -.284E+02 0.177E+02 -.880E+03 0.603E+00 -.386E+01 -.889E+00 -.202E-02 -.818E-03 -.322E-01
-.217E+01 0.317E+02 0.880E+03 -.110E+01 -.335E+02 -.880E+03 0.304E+01 0.245E+01 -.891E+00 0.169E-02 -.130E-02 -.322E-01
-.263E+02 -.177E+02 0.880E+03 0.295E+02 0.158E+02 -.880E+03 -.364E+01 0.141E+01 -.890E+00 0.318E-03 0.216E-02 -.322E-01
-.242E+02 0.245E+02 -.792E+03 0.278E+02 -.218E+02 0.792E+03 -.410E+01 -.240E+01 -.308E-01 -.223E-03 -.131E-03 -.394E-01
-.913E+01 -.333E+02 -.792E+03 0.495E+01 0.349E+02 0.792E+03 0.413E+01 -.236E+01 -.229E-01 0.208E-03 -.114E-03 -.395E-01
0.334E+02 0.875E+01 -.792E+03 -.327E+02 -.132E+02 0.792E+03 -.276E-01 0.475E+01 -.252E-01 0.880E-05 0.283E-03 -.394E-01
-.336E+02 0.182E+02 -.117E+03 0.370E+02 -.168E+02 0.117E+03 -.382E+01 -.126E+01 -.370E-01 -.103E-03 0.102E-03 -.424E-01
0.109E+01 -.382E+02 -.117E+03 -.396E+01 0.404E+02 0.117E+03 0.300E+01 -.268E+01 -.362E-01 -.386E-04 -.136E-03 -.424E-01
0.326E+02 0.200E+02 -.117E+03 -.330E+02 -.236E+02 0.117E+03 0.818E+00 0.394E+01 -.357E-01 0.141E-03 0.508E-04 -.424E-01
-.287E+02 0.156E+02 0.565E+03 0.324E+02 -.144E+02 -.563E+03 -.440E+01 -.842E+00 -.291E+01 -.382E-03 0.129E-02 -.433E-01
0.899E+00 -.327E+02 0.565E+03 -.372E+01 0.353E+02 -.563E+03 0.293E+01 -.339E+01 -.291E+01 -.930E-03 -.977E-03 -.434E-01
0.278E+02 0.171E+02 0.565E+03 -.287E+02 -.209E+02 -.563E+03 0.147E+01 0.423E+01 -.291E+01 0.132E-02 -.299E-03 -.434E-01
-.158E+02 -.434E+01 0.121E+04 0.171E+02 0.355E+01 -.121E+04 -.457E+00 0.150E+00 -.342E+00 0.149E-03 -.308E-02 0.228E-01
0.117E+02 -.116E+02 0.121E+04 -.116E+02 0.130E+02 -.121E+04 0.994E-01 -.472E+00 -.352E+00 0.279E-02 0.145E-02 0.228E-01
0.418E+01 0.159E+02 0.121E+04 -.547E+01 -.166E+02 -.121E+04 0.357E+00 0.320E+00 -.347E+00 -.240E-02 0.154E-02 0.226E-01
-.539E+00 -.670E+00 -.768E+03 0.564E+00 0.673E+00 0.769E+03 -.247E-01 -.326E-02 -.988E+00 -.248E-03 0.189E-03 0.422E-01
-----------------------------------------------------------------------------------------------
-.211E-01 0.369E-01 -.133E+02 -.443E-12 -.177E-12 0.909E-11 0.255E-01 -.340E-01 0.175E+02 -.102E-02 -.146E-02 -.416E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.12636 2.60703 32.36435 1.486217 0.360206 -0.270762
1.99733 4.11519 32.36395 -1.055157 1.112362 -0.267481
-0.87117 6.06636 32.36372 -0.432301 -1.467727 -0.274228
-1.07406 2.33955 26.02667 0.027723 0.091133 0.310341
2.20254 4.29419 26.02641 -0.093909 -0.021794 0.311465
-1.12842 6.15447 26.02653 0.065060 -0.070216 0.310098
-1.09689 2.33267 19.75189 0.127456 0.439949 -0.079087
2.21998 4.27777 19.75197 -0.444958 -0.108024 -0.078999
-1.12305 6.17784 19.75193 0.317669 -0.330990 -0.078306
-1.08788 2.34683 13.39093 -0.316722 0.630882 0.057171
2.20313 4.27847 13.39085 -0.388335 -0.586817 0.059069
-1.11523 6.16289 13.39083 0.704542 -0.042017 0.057694
2.60563 0.23321 29.15791 0.165050 -0.659853 -0.294819
5.87843 2.13981 29.15807 0.487720 0.472360 -0.293642
2.59097 4.02106 29.15793 -0.652030 0.187246 -0.293127
2.55756 0.22225 22.87470 0.289452 0.217125 0.091122
5.91207 2.10389 22.87466 -0.332395 0.141863 0.091296
2.60523 4.06795 22.87462 0.044642 -0.358211 0.091690
2.57080 0.21855 16.59824 0.602514 0.271578 -0.013716
5.90861 2.11715 16.59823 -0.536887 0.386072 -0.013690
2.59545 4.05843 16.59827 -0.064527 -0.656561 -0.013620
2.62055 0.28842 10.19430 0.422765 0.281356 0.988486
-1.56003 2.12528 10.19424 -0.455029 0.224851 0.989538
2.63105 3.98046 10.19429 0.032141 -0.506860 0.990058
7.38317 -0.00022 27.18225 0.001772 0.002702 0.970455
0.00002 0.00002 20.55938 -0.000573 -0.000165 -0.160166
0.00006 0.00004 14.03533 -0.000812 -0.001256 -0.797560
0.00021 0.00008 6.93651 -0.000878 -0.000953 2.248970
-0.00039 -0.00033 31.06316 0.001933 0.002543 1.578843
0.00002 0.00001 23.82199 -0.001138 -0.000545 0.028955
0.00002 0.00002 17.31541 -0.000514 -0.000330 -0.410810
-0.00000 -0.00004 10.55086 0.000354 -0.000239 0.018600
4.87077 0.45481 30.77293 0.176026 0.836162 -0.183787
-2.82928 3.99068 30.77290 -0.809979 -0.267398 -0.183405
1.65067 1.94850 30.77227 0.639810 -0.570207 -0.185722
4.89249 0.34991 24.52423 0.741200 -0.313620 0.239955
-2.74930 4.06201 24.52420 -0.098209 0.799836 0.240246
1.54846 1.98214 24.52429 -0.641418 -0.483153 0.238491
4.87176 0.38359 18.24622 0.874165 -0.527703 -0.234315
-2.76813 4.02722 18.24631 0.020231 1.020788 -0.235213
1.58804 1.98329 18.24623 -0.892527 -0.492088 -0.234491
4.88341 0.33850 11.81236 0.129533 -0.184856 -0.182538
-2.73485 4.05981 11.81239 0.095783 0.205244 -0.182754
1.54314 1.99588 11.81248 -0.223196 -0.019363 -0.183586
-2.16392 4.37720 27.66293 -0.826395 0.349717 -0.010872
0.98290 2.33148 27.66283 0.111148 -0.887444 -0.011965
4.87272 -0.31462 27.66298 0.717084 0.541426 -0.011430
-2.11810 4.41758 21.39335 -0.790251 0.377463 -0.202590
0.92493 2.35106 21.39323 0.068495 -0.872866 -0.200396
4.88475 -0.37455 21.39344 0.722419 0.496935 -0.202997
-2.11042 4.40852 15.06885 -0.520994 0.325938 -0.378334
0.92887 2.36235 15.06905 -0.021483 -0.611357 -0.381629
4.87307 -0.37671 15.06901 0.543497 0.289057 -0.378807
-2.07607 4.41930 8.68629 -0.337614 0.424582 0.770320
0.90236 2.38656 8.68628 -0.200064 -0.505417 0.769120
1.17363 5.98235 8.68630 0.536652 0.080445 0.770616
0.00005 0.00006 28.62400 0.000475 0.000138 -0.486075
0.00001 -0.00001 21.85886 -0.000689 -0.000378 0.517713
-3.69167 6.39404 15.34569 -0.000544 -0.001005 0.804324
7.38307 -0.00024 8.08500 0.000495 0.000704 -3.746268
-0.00013 0.00004 32.34188 -0.001070 -0.001416 -2.773712
0.00003 0.00003 25.14477 -0.000280 -0.000290 0.174286
-0.00003 -0.00000 18.61211 -0.000187 -0.001334 0.672163
-0.00015 -0.00026 11.97698 0.000289 0.001121 -0.082080
1.63394 5.82649 32.61839 -0.179924 -1.030221 0.140988
-2.17108 4.89578 32.61847 0.984061 0.361259 0.139781
0.53714 2.06655 32.62207 -0.809500 0.668826 0.147261
2.15200 6.10790 26.06203 -0.061191 -0.753346 0.084251
-2.67390 5.20386 26.06195 0.683575 0.323859 0.085390
0.52198 1.47654 26.06186 -0.622216 0.429482 0.087284
2.13439 6.07098 19.61633 0.806187 -0.708758 0.427027
-2.63319 5.20702 19.61633 0.211760 1.053716 0.427590
0.49890 1.51023 19.61632 -1.017991 -0.344599 0.428016
2.13864 6.02373 13.13140 0.896663 -0.706055 -0.021148
-2.59438 5.23430 13.13141 0.164381 1.129729 -0.020053
0.45587 1.53014 13.13148 -1.061154 -0.422355 -0.019946
4.22217 4.69182 29.16483 -1.045271 0.130951 0.009928
1.20929 1.31076 29.16461 0.411159 -0.971881 0.008598
5.64381 0.39179 29.16487 0.636387 0.838447 0.008622
4.21438 4.90812 22.81936 -0.950756 -0.037443 0.625876
1.02547 1.19581 22.81939 0.507532 -0.805258 0.625455
5.83497 0.29027 22.81940 0.443931 0.842338 0.625770
4.16633 4.86247 16.39610 -0.981183 0.704367 0.374185
1.08903 1.17700 16.39614 -0.118208 -1.203102 0.375418
5.81949 0.35466 16.39625 1.099660 0.499247 0.373232
4.19397 4.70042 9.96942 -0.296049 -0.732970 1.504702
1.21559 1.28193 9.96947 0.783570 0.109961 1.506490
5.66539 0.41181 9.96938 -0.487146 0.622527 1.505106
5.41215 2.41871 30.95865 -0.078781 -0.680263 -1.486473
2.58246 3.47717 30.95851 0.630170 0.268040 -1.494406
3.08032 0.49852 30.95835 -0.553950 0.408145 -1.486420
5.17448 2.36961 24.53984 0.536178 -0.401332 0.159555
2.74388 3.29646 24.53979 0.078629 0.663227 0.159079
3.15660 0.72809 24.53984 -0.616234 -0.264147 0.158998
5.16835 2.34719 18.32465 0.402993 -0.486942 -0.534133
2.76638 3.30234 18.32463 0.220172 0.591688 -0.533886
3.14023 0.74466 18.32463 -0.623855 -0.106279 -0.534220
5.16744 2.34623 11.96018 0.666938 -0.126249 -0.616642
2.76767 3.30211 11.96019 -0.225060 0.637729 -0.618023
3.13995 0.74587 11.96017 -0.443568 -0.514489 -0.617731
-0.54361 5.66941 27.70811 -0.550353 0.378377 -0.189626
-0.94643 3.08867 27.70816 -0.051899 -0.666936 -0.190035
1.49019 4.03024 27.70800 0.601425 0.284465 -0.189318
-0.54632 5.65796 21.43142 -0.510002 0.135831 -0.120310
-0.93514 3.09207 21.43134 0.137261 -0.509420 -0.120270
1.48143 4.03822 21.43137 0.371411 0.373252 -0.120270
-0.55132 5.64136 15.18041 -0.735751 0.301124 -0.868939
-0.91830 3.09602 15.18039 0.106724 -0.788085 -0.869472
1.46962 4.05100 15.18038 0.627108 0.483703 -0.869007
-0.60163 5.54174 8.89839 0.756877 -0.645938 0.415844
-0.80683 3.10230 8.89852 0.182072 0.979553 0.416371
1.40842 4.14430 8.89845 -0.939364 -0.332410 0.415389
0.52986 1.78323 38.02517 -0.000665 -0.000692 -0.093984
-----------------------------------------------------------------------------------
total drift: 0.003306 0.001413 0.017045
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -826.8998605086 eV
energy without entropy= -826.8288373933 energy(sigma->0) = -826.87618614
d Force = 0.3279756E+01[ 0.532E+00, 0.603E+01] d Energy = 0.3304411E+01-0.247E-01
d Force =-0.5073427E+03[-0.524E+03,-0.490E+03] d Ewald =-0.5072753E+03-0.675E-01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0739: real time 0.0739
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -3.304411 1 .order -3.279756 -6.027549 -0.531962
(g-gl).g = 0.156E+02 g.g = 0.154E+02 gl.gl = 0.314E+02
g(Force) = 0.154E+02 g(Stress)= 0.000E+00 ortho =-0.527E+00
gamma = 0.49626
trial = 0.39813
opt step = 0.43557 (harmonic = 0.43667) maximal distance =0.10896052
next E = -826.924891 (d E = -3.32944)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0434: real time 0.0434
FEWALD: cpu time 0.0038: real time 0.0038
ORTHCH: cpu time 26.3148: real time 26.3162
LOOP+: cpu time 3171.8372: real time 3172.2856
--------------------------------------- Iteration 18( 1) ---------------------------------------
POTLOK: cpu time 0.1758: real time 0.1759
SETDIJ: cpu time 0.0114: real time 0.0114
EDDAV: cpu time 121.4588: real time 121.4773
CHARGE: cpu time 0.5988: real time 0.5989
MIXING: cpu time 0.0025: real time 0.0025
--------------------------------------------
LOOP: cpu time 122.2473: real time 122.2660
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.1824258E-01 (-0.4464888E+00)
number of electron 519.0000018 magnetization
augmentation part 5.7303269 magnetization
free energy = -0.826918097008E+03 energy without entropy= -0.826850661257E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 2) ---------------------------------------
POTLOK: cpu time 0.0770: real time 0.0770
SETDIJ: cpu time 0.0108: real time 0.0109
EDDAV: cpu time 143.6301: real time 143.6462
CHARGE: cpu time 0.6439: real time 0.6441
MIXING: cpu time 0.0021: real time 0.0021
--------------------------------------------
LOOP: cpu time 144.3639: real time 144.3802
eigenvalue-minimisations : 3584
total energy-change (2. order) :-0.5973258E+00 (-0.4918787E+00)
number of electron 519.0000004 magnetization
augmentation part 4.9510359 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0140
0.0140
free energy = -0.827515422760E+03 energy without entropy= -0.827372364439E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 3) ---------------------------------------
POTLOK: cpu time 0.0645: real time 0.0645
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 150.1147: real time 150.1361
CHARGE: cpu time 3.9152: real time 3.9156
MIXING: cpu time 0.0099: real time 0.0099
--------------------------------------------
LOOP: cpu time 154.1110: real time 154.1327
eigenvalue-minimisations : 3136
total energy-change (2. order) : 0.5108890E+00 (-0.2798074E+00)
number of electron 519.0000018 magnetization
augmentation part 5.7245754 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0931
0.1690 0.0171
free energy = -0.827004533756E+03 energy without entropy= -0.826931193196E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 4) ---------------------------------------
POTLOK: cpu time 0.2158: real time 0.2158
SETDIJ: cpu time 0.0110: real time 0.0110
EDDAV: cpu time 172.5510: real time 172.5787
CHARGE: cpu time 0.6017: real time 0.6017
MIXING: cpu time 0.0020: real time 0.0020
--------------------------------------------
LOOP: cpu time 173.3815: real time 173.4092
eigenvalue-minimisations : 4060
total energy-change (2. order) : 0.6879786E-01 (-0.1616019E+00)
number of electron 519.0000018 magnetization
augmentation part 5.7224050 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3596
0.9768 0.0176 0.0843
free energy = -0.826935735899E+03 energy without entropy= -0.826876541267E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 5) ---------------------------------------
POTLOK: cpu time 0.0738: real time 0.0738
SETDIJ: cpu time 0.0065: real time 0.0065
EDDAV: cpu time 172.9222: real time 172.9580
CHARGE: cpu time 0.5967: real time 0.5968
MIXING: cpu time 0.0024: real time 0.0024
--------------------------------------------
LOOP: cpu time 173.6017: real time 173.6375
eigenvalue-minimisations : 3500
total energy-change (2. order) : 0.9957571E-02 (-0.3051206E-02)
number of electron 519.0000018 magnetization
augmentation part 5.7303839 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5068
0.9641 0.9641 0.0176 0.0812
free energy = -0.826925778328E+03 energy without entropy= -0.826861036970E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 6) ---------------------------------------
POTLOK: cpu time 0.0633: real time 0.0633
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 133.4942: real time 133.5179
CHARGE: cpu time 0.5988: real time 0.5989
MIXING: cpu time 0.0023: real time 0.0023
--------------------------------------------
LOOP: cpu time 134.1654: real time 134.1892
eigenvalue-minimisations : 3332
total energy-change (2. order) : 0.1045330E-02 (-0.1011168E-02)
number of electron 519.0000018 magnetization
augmentation part 5.7201266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6113
1.2176 1.2176 0.5224 0.0176 0.0811
free energy = -0.826924732999E+03 energy without entropy= -0.826854548861E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 7) ---------------------------------------
POTLOK: cpu time 0.0742: real time 0.0742
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 153.3278: real time 153.3483
CHARGE: cpu time 0.6062: real time 0.6063
MIXING: cpu time 0.0027: real time 0.0027
--------------------------------------------
LOOP: cpu time 154.0176: real time 154.0381
eigenvalue-minimisations : 3416
total energy-change (2. order) : 0.2167977E-03 (-0.2597561E-03)
number of electron 519.0000018 magnetization
augmentation part 5.7097079 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6771
1.4889 1.3494 0.0176 0.0811 0.5628 0.5628
free energy = -0.826924516201E+03 energy without entropy= -0.826853397751E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 8) ---------------------------------------
POTLOK: cpu time 0.0813: real time 0.0813
SETDIJ: cpu time 0.0342: real time 0.0342
EDDAV: cpu time 149.0865: real time 149.1077
CHARGE: cpu time 0.6012: real time 0.6013
MIXING: cpu time 0.0028: real time 0.0028
--------------------------------------------
LOOP: cpu time 149.8059: real time 149.8272
eigenvalue-minimisations : 3416
total energy-change (2. order) : 0.5304768E-04 (-0.5925244E-04)
number of electron 519.0000018 magnetization
augmentation part 5.7061886 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7635
2.0181 1.2567 0.8843 0.0176 0.0811 0.6393 0.4474
free energy = -0.826924463153E+03 energy without entropy= -0.826849779616E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 9) ---------------------------------------
POTLOK: cpu time 0.0649: real time 0.0649
SETDIJ: cpu time 0.0076: real time 0.0076
EDDAV: cpu time 136.1690: real time 136.1876
CHARGE: cpu time 0.6008: real time 0.6008
MIXING: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 136.8452: real time 136.8638
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4414688E-04 (-0.1550292E-04)
number of electron 519.0000018 magnetization
augmentation part 5.7114546 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7864
2.2765 1.1542 1.1542 0.0176 0.0811 0.6034 0.6034 0.4011
free energy = -0.826924419007E+03 energy without entropy= -0.826852561483E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 10) ---------------------------------------
POTLOK: cpu time 0.0642: real time 0.0642
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 151.2732: real time 151.2948
--------------------------------------------
LOOP: cpu time 151.3455: real time 151.3672
eigenvalue-minimisations : 3164
total energy-change (2. order) :-0.9742675E-05 (-0.6655351E-05)
number of electron 519.0000018 magnetization
augmentation part 5.7114546 magnetization
free energy = -0.826924428749E+03 energy without entropy= -0.826853985552E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
1 -64.9277 2 -64.9284 3 -64.9263 4 -66.5226 5 -66.5223
6 -66.5224 7 -66.5747 8 -66.5746 9 -66.5746 10 -66.7244
11 -66.7244 12 -66.7243 13 -66.3144 14 -66.3155 15 -66.3146
16 -66.4856 17 -66.4857 18 -66.4854 19 -66.6652 20 -66.6651
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51 -67.1238 52 -67.1233 53 -67.1237 54 -66.3688 55 -66.3686
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91 -87.6111 92 -88.3413 93 -88.3412 94 -88.3409 95 -88.4264
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101 -88.4209 102 -88.4214 103 -88.4217 104 -88.3088 105 -88.3087
106 -88.3088 107 -88.6005 108 -88.6003 109 -88.6008 110 -87.5987
111 -87.5993 112 -87.5990 113 -72.4615
E-fermi : 3.5882 XC(G=0): -7.5211 alpha+bet : -9.1424
k-point 1 : 0.0000 0.0000 0.0000
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258 3.4814 1.77608
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k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
12.873 15.438 0.001 0.004 0.000 0.004 0.012 -0.001
15.438 18.516 0.002 0.005 -0.000 0.005 0.015 -0.002
0.001 0.002 -6.258 -0.007 0.006 -8.448 -0.011 0.009
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0.000 -0.000 0.006 -0.016 -6.287 0.009 -0.026 -8.494
0.004 0.005 -8.448 -0.011 0.009 -10.711 -0.017 0.014
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.6013: real time 0.6013
FORLOC: cpu time 0.0490: real time 0.0490
FORNL : cpu time 18.0558: real time 18.0570
STRESS: cpu time 148.9591: real time 148.9765
FORCOR: cpu time 0.1272: real time 0.1272
FORHAR: cpu time 0.0899: real time 0.0899
MIXING: cpu time 0.0036: real time 0.0036
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.63181 500.63181 500.63181
Ewald 190298.67001190306.86131************ 0.51720 3.40881 3.06837
Hartree196553.42942196560.48900************ 0.59974 3.25652 2.49094
E(xc) -2067.84647 -2067.84666 -2061.77917 -0.00062 -0.00098 0.00098
Local ************************384406.67919 -1.21032 -6.68276 -5.54612
n-local 783.74955 783.76243 830.00949 0.00704 0.00866 0.00577
augment -163.40373 -163.40514 -173.66773 -0.01526 0.00011 0.00273
Kinetic 8121.78900 8121.52538 7689.03100 -0.22739 0.01258 -0.06736
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.8841417 -28.2755381 -160.4837994 -0.3296027 0.0029312 -0.0446872
in kB -23.8327065 -24.1672348 -137.1662550 -0.2817130 0.0025053 -0.0381943
external PRESSURE = -61.7220654 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1874.54
direct lattice vectors reciprocal lattice vectors
7.383290000 0.000000000 0.000000000 0.135440976 0.078196884 0.000000000
-3.691645000 6.394116700 0.000000000 0.000000000 0.156393767 0.000000000
0.000000000 0.000000000 39.706720000 0.000000000 0.000000000 0.025184654
length of vectors
7.383290000 7.383289997 39.706720000 0.156393767 0.156393767 0.025184654
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.334E+02 0.821E+01 -.792E+03 -.327E+02 -.128E+02 0.792E+03 0.214E-02 0.486E+01 -.358E-01 0.849E-03 0.413E-03 0.228E-01
-.321E+02 0.182E+02 -.116E+03 0.356E+02 -.167E+02 0.116E+03 -.414E+01 -.136E+01 -.658E-01 0.267E-03 0.121E-03 0.253E-01
0.315E+00 -.369E+02 -.116E+03 -.333E+01 0.392E+02 0.116E+03 0.325E+01 -.291E+01 -.650E-01 -.240E-03 0.173E-03 0.253E-01
0.318E+02 0.187E+02 -.116E+03 -.323E+02 -.225E+02 0.116E+03 0.889E+00 0.427E+01 -.644E-01 -.277E-04 -.292E-03 0.253E-01
-.273E+02 0.156E+02 0.566E+03 0.311E+02 -.144E+02 -.564E+03 -.469E+01 -.921E+00 -.297E+01 0.444E-03 -.124E-02 0.260E-01
0.960E-01 -.314E+02 0.566E+03 -.308E+01 0.341E+02 -.564E+03 0.314E+01 -.360E+01 -.297E+01 0.852E-03 0.100E-02 0.260E-01
0.272E+02 0.158E+02 0.566E+03 -.280E+02 -.198E+02 -.564E+03 0.154E+01 0.452E+01 -.297E+01 -.130E-02 0.238E-03 0.261E-01
-.164E+02 -.406E+01 0.121E+04 0.175E+02 0.326E+01 -.121E+04 -.329E+00 0.129E+00 -.391E+00 0.199E-03 -.993E-03 -.248E-02
0.117E+02 -.122E+02 0.121E+04 -.116E+02 0.136E+02 -.121E+04 0.537E-01 -.351E+00 -.401E+00 0.610E-03 0.735E-03 -.249E-02
0.470E+01 0.162E+02 0.121E+04 -.596E+01 -.168E+02 -.121E+04 0.274E+00 0.220E+00 -.394E+00 -.111E-02 0.210E-03 -.237E-02
-.538E+00 -.672E+00 -.768E+03 0.562E+00 0.674E+00 0.769E+03 -.247E-01 -.275E-02 -.985E+00 -.107E-03 0.725E-06 -.599E-01
-----------------------------------------------------------------------------------------------
-.207E-01 0.382E-01 -.162E+02 0.194E-12 -.267E-12 -.432E-11 0.241E-01 -.370E-01 0.142E+02 -.262E-03 0.475E-04 0.196E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.12832 2.60958 32.35825 1.588157 0.351633 -0.178821
1.99611 4.11222 32.35783 -1.099389 1.205672 -0.174443
-0.86799 6.06676 32.35762 -0.490634 -1.551743 -0.182324
-1.07540 2.33858 26.02665 0.040907 0.121386 0.325417
2.20405 4.29351 26.02639 -0.126788 -0.025505 0.326650
-1.12858 6.15611 26.02651 0.084642 -0.096763 0.325219
-1.09924 2.33387 19.75019 0.157862 0.442627 -0.073548
2.22011 4.27513 19.75027 -0.462458 -0.082878 -0.073476
-1.12083 6.17927 19.75023 0.304749 -0.358711 -0.072736
-1.09040 2.34705 13.38542 -0.287090 0.671133 0.157606
2.20420 4.27618 13.38535 -0.438064 -0.581187 0.159705
-1.11377 6.16496 13.38532 0.724544 -0.087867 0.158277
2.60434 0.22952 29.15476 0.213288 -0.640642 -0.260433
5.88227 2.14054 29.15493 0.446964 0.504575 -0.259265
2.58843 4.02402 29.15478 -0.659713 0.135874 -0.258750
2.55851 0.22030 22.87336 0.301707 0.252760 0.110328
5.91329 2.10569 22.87332 -0.369391 0.134584 0.110535
2.60306 4.06810 22.87329 0.069494 -0.386530 0.110892
2.57281 0.21678 16.59466 0.603603 0.305355 0.030677
5.90913 2.11977 16.59465 -0.566724 0.370150 0.030672
2.59292 4.05757 16.59469 -0.035772 -0.674303 0.030721
2.62166 0.28702 10.19424 0.442974 0.343273 1.063766
-1.55937 2.12694 10.19417 -0.518777 0.211366 1.064909
2.62928 3.98021 10.19422 0.075592 -0.555508 1.065564
7.38318 -0.00021 27.17719 0.001683 0.002561 1.185677
0.00002 0.00002 20.56875 -0.000485 -0.000233 -1.016890
0.00006 0.00005 14.03623 -0.000831 -0.001375 -0.719940
0.00021 0.00008 6.93551 -0.000813 -0.000885 1.979052
-0.00038 -0.00033 31.05740 0.001971 0.002666 1.884121
0.00003 0.00001 23.82526 -0.001242 -0.000621 -0.117782
0.00002 0.00002 17.32334 -0.000466 -0.000345 -1.108685
0.00000 -0.00004 10.54872 0.000356 -0.000210 0.075168
4.87161 0.45757 30.77241 0.127593 0.872731 -0.181704
-2.83208 3.99004 30.77238 -0.817378 -0.327751 -0.181283
1.65264 1.94638 30.77174 0.695730 -0.546221 -0.183394
4.89223 0.35036 24.52835 0.799048 -0.319620 0.191483
-2.74956 4.06156 24.52832 -0.121949 0.852954 0.191774
1.54897 1.98214 24.52841 -0.675408 -0.530139 0.189949
4.86893 0.38484 18.24724 1.027399 -0.569295 -0.258127
-2.76779 4.02416 18.24734 -0.020286 1.173747 -0.259142
1.59053 1.98511 18.24725 -1.004759 -0.603674 -0.258337
4.88525 0.33818 11.81100 0.086517 -0.169271 -0.157542
-2.73548 4.06157 11.81103 0.103719 0.160178 -0.157903
1.54193 1.99444 11.81112 -0.187852 0.010359 -0.158801
-2.16497 4.37709 27.66647 -0.824885 0.369335 -0.073681
0.98352 2.33061 27.66637 0.093537 -0.895300 -0.074952
4.87315 -0.31364 27.66651 0.733259 0.530255 -0.074289
-2.11592 4.41587 21.39560 -0.888279 0.476183 -0.238493
0.92532 2.35380 21.39549 0.031983 -1.006986 -0.236234
4.88218 -0.37558 21.39569 0.856804 0.532417 -0.238892
-2.10919 4.40812 15.06926 -0.579831 0.383680 -0.407722
0.92860 2.36361 15.06946 -0.041959 -0.690777 -0.411144
4.87210 -0.37758 15.06942 0.623180 0.311132 -0.408283
-2.07749 4.42250 8.69055 -0.329955 0.378841 0.796515
0.90029 2.38372 8.69055 -0.164287 -0.475971 0.795394
1.17711 5.98198 8.69056 0.493286 0.096910 0.796885
0.00005 0.00007 28.61762 0.000428 -0.000027 -0.384366
0.00001 -0.00001 21.85817 -0.000797 -0.000386 1.104633
-3.69167 6.39404 15.34872 -0.000596 -0.001118 0.752105
7.38307 -0.00024 8.08093 0.000419 0.000645 -3.508276
-0.00014 0.00004 32.34520 -0.001007 -0.001433 -3.084568
0.00003 0.00003 25.14722 -0.000286 -0.000250 0.049869
-0.00003 0.00000 18.61056 -0.000309 -0.001403 1.367563
-0.00014 -0.00026 11.97774 0.000144 0.000961 -0.097767
1.63158 5.82837 32.62042 -0.137964 -1.103222 0.090912
-2.17151 4.89280 32.62050 1.026097 0.433887 0.089588
0.53992 2.06766 32.62415 -0.893441 0.668921 0.096825
2.15398 6.10633 26.06608 -0.099055 -0.740392 0.034988
-2.67354 5.20636 26.06600 0.691380 0.284532 0.036153
0.51963 1.47560 26.06591 -0.592082 0.455894 0.038059
2.13223 6.06781 19.61729 0.898364 -0.660359 0.455480
-2.62937 5.20673 19.61728 0.123818 1.109399 0.456083
0.49725 1.51368 19.61727 -1.022277 -0.448615 0.456473
2.13633 6.02079 13.13104 1.016157 -0.666796 -0.033423
-2.59068 5.23377 13.13105 0.070848 1.213671 -0.032167
0.45448 1.53361 13.13113 -1.087152 -0.545307 -0.032069
4.22015 4.69024 29.16560 -1.064985 0.236686 -0.013675
1.21167 1.30980 29.16538 0.329714 -1.041970 -0.015107
5.64345 0.39433 29.16563 0.737836 0.802694 -0.015010
4.21303 4.90480 22.82054 -0.960643 0.056272 0.667569
1.02903 1.19630 22.82057 0.431355 -0.860791 0.667164
5.83277 0.29310 22.82059 0.530095 0.804099 0.667500
4.16541 4.85788 16.39688 -1.001058 0.849825 0.381959
1.09347 1.17850 16.39691 -0.234119 -1.293217 0.383275
5.81598 0.35776 16.39702 1.235531 0.443869 0.381095
4.19255 4.69649 9.97508 -0.263035 -0.655693 1.445713
1.21970 1.28267 9.97513 0.700187 0.099926 1.447511
5.66269 0.41501 9.97504 -0.436796 0.555218 1.446099
5.41037 2.41718 30.95542 -0.036866 -0.664365 -1.520986
2.58467 3.47638 30.95529 0.596035 0.295905 -1.530025
3.07989 0.50084 30.95511 -0.561490 0.363763 -1.520911
5.17339 2.37375 24.53897 0.565475 -0.477705 0.182638
2.74084 3.29344 24.53892 0.129998 0.726637 0.182120
3.16073 0.72696 24.53897 -0.696968 -0.251303 0.182061
5.16829 2.35200 18.32154 0.407055 -0.608920 -0.504190
2.76224 3.29988 18.32152 0.323734 0.656238 -0.503864
3.14444 0.74231 18.32152 -0.731855 -0.048702 -0.504269
5.16390 2.34835 11.96003 0.730388 -0.134781 -0.662825
2.76761 3.29799 11.96005 -0.249481 0.696710 -0.664298
3.14356 0.74788 11.96002 -0.482718 -0.565150 -0.663958
-0.53956 5.66755 27.70626 -0.623464 0.438693 -0.172485
-0.94684 3.09311 27.70631 -0.067487 -0.760550 -0.172909
1.48655 4.02767 27.70615 0.690149 0.317386 -0.172115
-0.54182 5.66031 21.42951 -0.612308 0.080366 -0.091536
-0.93942 3.09480 21.42943 0.236470 -0.570284 -0.091493
1.48121 4.03315 21.42946 0.374581 0.489486 -0.091476
-0.54653 5.64235 15.17757 -0.849486 0.300602 -0.876274
-0.92155 3.09966 15.17755 0.163886 -0.886063 -0.876842
1.46808 4.04637 15.17754 0.683375 0.581865 -0.876272
-0.60129 5.54028 8.90365 0.798482 -0.677354 0.347153
-0.80573 3.10332 8.90379 0.188651 1.031254 0.347575
1.40699 4.14474 8.90371 -0.987314 -0.352739 0.346359
0.52985 1.78323 38.02475 -0.000697 -0.000533 -0.091305
-----------------------------------------------------------------------------------
total drift: 0.003051 0.001247 0.019047
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -826.9244287492 eV
energy without entropy= -826.8539855519 energy(sigma->0) = -826.90094768
d Force = 0.2435982E-01[-0.130E-02, 0.500E-01] d Energy = 0.2456824E-01-0.208E-03
d Force =-0.4946864E+02[-0.496E+02,-0.493E+02] d Ewald =-0.4946855E+02-0.881E-04
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0705: real time 0.0705
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0434: real time 0.0434
FEWALD: cpu time 0.0037: real time 0.0037
ORTHCH: cpu time 13.0578: real time 13.0609
LOOP+: cpu time 1674.9595: real time 1675.2074
--------------------------------------- Iteration 19( 1) ---------------------------------------
POTLOK: cpu time 0.0813: real time 0.0813
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 136.9096: real time 136.9297
CHARGE: cpu time 0.7615: real time 0.7615
MIXING: cpu time 0.0023: real time 0.0023
--------------------------------------------
LOOP: cpu time 137.7614: real time 137.7816
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.9331969E+00 (-0.1757327E+02)
number of electron 518.9999997 magnetization
augmentation part 5.9679244 magnetization
free energy = -0.827857615946E+03 energy without entropy= -0.827907317698E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 2) ---------------------------------------
POTLOK: cpu time 0.0663: real time 0.0664
SETDIJ: cpu time 0.0073: real time 0.0073
EDDAV: cpu time 133.2957: real time 133.3139
CHARGE: cpu time 3.9342: real time 3.9344
MIXING: cpu time 0.0099: real time 0.0099
--------------------------------------------
LOOP: cpu time 137.3135: real time 137.3319
eigenvalue-minimisations : 3164
total energy-change (2. order) :-0.1599833E+02 (-0.1747688E+02)
number of electron 518.9999968 magnetization
augmentation part 4.2035764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0791
0.0791
free energy = -0.843855944747E+03 energy without entropy= -0.843879218137E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 3) ---------------------------------------
POTLOK: cpu time 0.1895: real time 0.1895
SETDIJ: cpu time 0.0122: real time 0.0122
EDDAV: cpu time 126.3216: real time 126.3497
CHARGE: cpu time 3.8131: real time 3.8135
MIXING: cpu time 0.0105: real time 0.0105
--------------------------------------------
LOOP: cpu time 130.3469: real time 130.3754
eigenvalue-minimisations : 3024
total energy-change (2. order) : 0.1575853E+02 (-0.1421591E+01)
number of electron 518.9999991 magnetization
augmentation part 5.7921260 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5238
0.9645 0.0831
free energy = -0.828097414403E+03 energy without entropy= -0.827990484788E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 4) ---------------------------------------
POTLOK: cpu time 0.1918: real time 0.1918
SETDIJ: cpu time 0.0122: real time 0.0122
EDDAV: cpu time 155.6606: real time 155.6898
CHARGE: cpu time 0.7099: real time 0.7099
MIXING: cpu time 0.0023: real time 0.0023
--------------------------------------------
LOOP: cpu time 156.5768: real time 156.6061
eigenvalue-minimisations : 3444
total energy-change (2. order) :-0.6714809E-01 (-0.6672764E-01)
number of electron 518.9999998 magnetization
augmentation part 6.0330953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5657
1.0540 0.0840 0.5592
free energy = -0.828164562491E+03 energy without entropy= -0.828184572964E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 5) ---------------------------------------
POTLOK: cpu time 0.0652: real time 0.0652
SETDIJ: cpu time 0.0072: real time 0.0072
EDDAV: cpu time 155.0794: real time 155.0957
CHARGE: cpu time 3.9489: real time 3.9493
MIXING: cpu time 0.0112: real time 0.0112
--------------------------------------------
LOOP: cpu time 159.1119: real time 159.1286
eigenvalue-minimisations : 3752
total energy-change (2. order) :-0.4044240E+00 (-0.7306773E+00)
number of electron 518.9999988 magnetization
augmentation part 5.6151252 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5879
1.2810 0.8972 0.0868 0.0868
free energy = -0.828568986473E+03 energy without entropy= -0.828429084293E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 6) ---------------------------------------
POTLOK: cpu time 0.1911: real time 0.1911
SETDIJ: cpu time 0.0118: real time 0.0118
EDDAV: cpu time 172.4053: real time 172.4353
CHARGE: cpu time 0.6246: real time 0.6247
MIXING: cpu time 0.0024: real time 0.0024
--------------------------------------------
LOOP: cpu time 173.2352: real time 173.2652
eigenvalue-minimisations : 3696
total energy-change (2. order) : 0.4774964E+00 (-0.4166176E+00)
number of electron 518.9999992 magnetization
augmentation part 5.7958208 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6352
1.6391 0.8442 0.5184 0.0872 0.0872
free energy = -0.828091490053E+03 energy without entropy= -0.828031622507E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 7) ---------------------------------------
POTLOK: cpu time 0.0654: real time 0.0655
SETDIJ: cpu time 0.0068: real time 0.0067
EDDAV: cpu time 143.7523: real time 143.7706
CHARGE: cpu time 0.7283: real time 0.7284
MIXING: cpu time 0.0027: real time 0.0027
--------------------------------------------
LOOP: cpu time 144.5556: real time 144.5739
eigenvalue-minimisations : 3332
total energy-change (2. order) : 0.8645799E-02 (-0.1924130E-01)
number of electron 518.9999995 magnetization
augmentation part 5.8613171 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6812
1.7437 0.9670 0.7583 0.4430 0.0877 0.0877
free energy = -0.828082844254E+03 energy without entropy= -0.828026117146E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 8) ---------------------------------------
POTLOK: cpu time 0.0699: real time 0.0699
SETDIJ: cpu time 0.0069: real time 0.0069
EDDAV: cpu time 144.2124: real time 144.2306
CHARGE: cpu time 2.3351: real time 2.3358
MIXING: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 146.6273: real time 146.6462
eigenvalue-minimisations : 3332
total energy-change (2. order) : 0.2178380E-03 (-0.5611051E-02)
number of electron 518.9999994 magnetization
augmentation part 5.9044777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7171
1.8836 1.1120 0.7259 0.7259 0.3971 0.0877 0.0877
free energy = -0.828082626416E+03 energy without entropy= -0.828066521464E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 9) ---------------------------------------
POTLOK: cpu time 0.0639: real time 0.0639
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 132.7327: real time 132.7533
CHARGE: cpu time 0.6619: real time 0.6619
MIXING: cpu time 0.0040: real time 0.0040
--------------------------------------------
LOOP: cpu time 133.4694: real time 133.4900
eigenvalue-minimisations : 3136
total energy-change (2. order) : 0.9430230E-03 (-0.1312027E-02)
number of electron 518.9999993 magnetization
augmentation part 5.7933463 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7472
1.9965 1.1818 0.9343 0.9343 0.0877 0.0877 0.3775 0.3775
free energy = -0.828081683393E+03 energy without entropy= -0.828022793649E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 10) ---------------------------------------
POTLOK: cpu time 0.0752: real time 0.0752
SETDIJ: cpu time 0.0064: real time 0.0064
EDDAV: cpu time 149.4517: real time 149.4696
CHARGE: cpu time 0.7742: real time 0.7743
MIXING: cpu time 0.0040: real time 0.0040
--------------------------------------------
LOOP: cpu time 150.3115: real time 150.3295
eigenvalue-minimisations : 3360
total energy-change (2. order) : 0.3049573E-02 (-0.1089040E-02)
number of electron 518.9999993 magnetization
augmentation part 5.8377797 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8060
2.3147 1.3718 0.9926 0.9926 0.5898 0.0877 0.0877 0.4085 0.4085
free energy = -0.828078633820E+03 energy without entropy= -0.828038928209E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 11) ---------------------------------------
POTLOK: cpu time 0.0639: real time 0.0639
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 146.8005: real time 146.8193
CHARGE: cpu time 3.8271: real time 3.8273
MIXING: cpu time 0.0157: real time 0.0157
--------------------------------------------
LOOP: cpu time 150.7138: real time 150.7328
eigenvalue-minimisations : 3332
total energy-change (2. order) : 0.4248136E-03 (-0.2902000E-03)
number of electron 518.9999994 magnetization
augmentation part 5.8469934 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8150
2.3707 1.3366 0.9476 0.9476 0.9157 0.6572 0.0877 0.0877 0.3998 0.3998
free energy = -0.828078209007E+03 energy without entropy= -0.828040995182E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 12) ---------------------------------------
POTLOK: cpu time 0.1907: real time 0.1907
SETDIJ: cpu time 0.0118: real time 0.0118
EDDAV: cpu time 151.9216: real time 151.9433
CHARGE: cpu time 3.9525: real time 3.9527
MIXING: cpu time 0.0176: real time 0.0176
--------------------------------------------
LOOP: cpu time 156.0943: real time 156.1162
eigenvalue-minimisations : 3304
total energy-change (2. order) :-0.2430806E-03 (-0.1023756E-03)
number of electron 518.9999994 magnetization
augmentation part 5.8353721 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8018
2.4061 1.2492 1.2492 1.0394 0.7368 0.7368 0.0877 0.0877 0.4093 0.4093
0.4090
free energy = -0.828078452087E+03 energy without entropy= -0.828034429988E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 13) ---------------------------------------
POTLOK: cpu time 0.1914: real time 0.1914
SETDIJ: cpu time 0.0118: real time 0.0118
EDDAV: cpu time 157.6278: real time 157.6494
CHARGE: cpu time 3.7702: real time 3.7703
MIXING: cpu time 0.0174: real time 0.0174
--------------------------------------------
LOOP: cpu time 161.6186: real time 161.6403
eigenvalue-minimisations : 3136
total energy-change (2. order) : 0.1127775E-03 (-0.3812750E-04)
number of electron 518.9999994 magnetization
augmentation part 5.8465770 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8561
2.4670 1.5651 1.5651 0.9930 0.8319 0.8319 0.6441 0.0877 0.0877 0.4074
0.4074 0.3844
free energy = -0.828078339310E+03 energy without entropy= -0.828039689311E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 14) ---------------------------------------
POTLOK: cpu time 0.1808: real time 0.1808
SETDIJ: cpu time 0.0112: real time 0.0112
EDDAV: cpu time 126.0817: real time 126.0977
--------------------------------------------
LOOP: cpu time 126.2751: real time 126.2911
eigenvalue-minimisations : 3248
total energy-change (2. order) :-0.5586968E-05 (-0.9226350E-05)
number of electron 518.9999994 magnetization
augmentation part 5.8465770 magnetization
free energy = -0.828078344897E+03 energy without entropy= -0.828039471633E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
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11 -66.8889 12 -66.8889 13 -66.3370 14 -66.3383 15 -66.3376
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101 -88.4131 102 -88.4137 103 -88.4140 104 -88.3625 105 -88.3624
106 -88.3624 107 -88.7051 108 -88.7051 109 -88.7054 110 -87.5823
111 -87.5831 112 -87.5825 113 -72.3403
E-fermi : 3.7036 XC(G=0): -7.5151 alpha+bet : -9.1424
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
12.856 15.417 0.002 0.003 -0.001 0.004 0.010 -0.003
15.417 18.491 0.002 0.004 -0.001 0.005 0.013 -0.003
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0.003 0.004 -0.007 -6.263 -0.016 -0.011 -8.456 -0.026
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0.004 0.005 -8.423 -0.011 0.010 -10.671 -0.017 0.015
0.010 0.013 -0.011 -8.456 -0.026 -0.017 -10.723 -0.040
-0.003 -0.003 0.010 -0.026 -8.468 0.015 -0.040 -10.742
total augmentation occupancy for first ion, spin component: 1
6.542 -2.857 -0.281 -0.648 0.221 0.079 0.175 -0.067
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0.221 -0.195 -0.065 0.200 2.165 0.032 -0.082 -0.370
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0.175 -0.115 -0.014 -0.323 -0.082 0.004 0.057 0.023
-0.067 0.046 0.030 -0.082 -0.370 -0.010 0.023 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.5941: real time 0.5941
FORLOC: cpu time 0.0395: real time 0.0395
FORNL : cpu time 23.2036: real time 23.2060
STRESS: cpu time 133.0423: real time 133.0584
FORCOR: cpu time 0.2040: real time 0.2041
FORHAR: cpu time 0.0870: real time 0.0870
MIXING: cpu time 0.0181: real time 0.0181
OFIELD: cpu time 0.0002: real time 0.0002
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.63181 500.63181 500.63181
Ewald 190781.72665190790.22369************ 0.43097 3.01280 3.16874
Hartree197042.74525197049.97432************ 0.49790 2.95659 2.53557
E(xc) -2070.34230 -2070.34298 -2064.15794 -0.00080 -0.00113 0.00108
Local ************************385314.57416 -1.00753 -5.99704 -5.68261
n-local 780.74037 780.76781 827.86928 0.00890 0.00831 0.01185
augment -162.82726 -162.83214 -174.28747 -0.01522 -0.00013 0.00126
Kinetic 8135.48177 8135.18787 7697.35980 -0.23013 0.01847 -0.08526
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -24.6803518 -25.0599311 -135.0229462 -0.3159074 -0.0021336 -0.0493666
in kB -21.0944122 -21.4188405 -115.4047445 -0.2700076 -0.0018236 -0.0421938
external PRESSURE = -52.6393324 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1874.54
direct lattice vectors reciprocal lattice vectors
7.383290000 0.000000000 0.000000000 0.135440976 0.078196884 0.000000000
-3.691645000 6.394116700 0.000000000 0.000000000 0.156393767 0.000000000
0.000000000 0.000000000 39.706720000 0.000000000 0.000000000 0.025184654
length of vectors
7.383290000 7.383289997 39.706720000 0.156393767 0.156393767 0.025184654
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.175E+02 -.496E+02 -.153E+04 -.218E+02 0.539E+02 0.155E+04 0.514E+01 -.400E+01 -.154E+02 0.107E-01 0.440E-02 0.242E-01
0.339E+02 0.386E+02 -.154E+04 -.355E+02 -.445E+02 0.155E+04 0.892E+00 0.646E+01 -.154E+02 -.910E-02 0.706E-02 0.242E-01
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0.600E+02 -.906E+02 -.732E+03 -.633E+02 0.917E+02 0.731E+03 0.322E+01 -.777E+00 0.192E+01 0.431E-03 -.984E-03 -.428E-01
0.484E+02 0.973E+02 -.732E+03 -.478E+02 -.101E+03 0.731E+03 -.933E+00 0.317E+01 0.192E+01 0.643E-03 0.854E-03 -.428E-01
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0.318E+02 0.179E+02 -.114E+03 -.326E+02 -.219E+02 0.114E+03 0.869E+00 0.445E+01 0.785E-01 0.759E-03 0.252E-03 -.384E-01
-.268E+02 0.158E+02 0.566E+03 0.309E+02 -.149E+02 -.564E+03 -.469E+01 -.875E+00 -.270E+01 -.182E-03 0.143E-02 -.374E-01
-.280E+00 -.312E+02 0.566E+03 -.259E+01 0.342E+02 -.564E+03 0.310E+01 -.362E+01 -.270E+01 -.115E-02 -.876E-03 -.374E-01
0.271E+02 0.153E+02 0.566E+03 -.283E+02 -.194E+02 -.564E+03 0.158E+01 0.450E+01 -.270E+01 0.133E-02 -.549E-03 -.374E-01
-.153E+02 -.555E+01 0.122E+04 0.165E+02 0.401E+01 -.122E+04 -.431E+00 0.107E+01 0.569E-01 0.149E-03 -.234E-02 0.893E-02
0.124E+02 -.105E+02 0.122E+04 -.117E+02 0.123E+02 -.122E+04 -.710E+00 -.909E+00 0.475E-01 0.202E-02 0.160E-02 0.910E-02
0.286E+01 0.160E+02 0.122E+04 -.479E+01 -.163E+02 -.122E+04 0.114E+01 -.162E+00 0.553E-01 -.229E-02 0.125E-02 0.906E-02
-.543E+00 -.613E+00 -.769E+03 0.567E+00 0.610E+00 0.770E+03 -.248E-01 0.135E-02 -.954E+00 -.256E-03 0.143E-02 0.740E-01
-----------------------------------------------------------------------------------------------
-.328E-01 -.252E-02 -.886E+01 -.132E-12 0.552E-13 -.318E-11 0.346E-01 0.119E-02 0.119E+02 -.117E-05 0.164E-02 -.307E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.10450 2.62594 32.33217 0.809305 0.275155 -0.978057
1.97009 4.12480 32.33173 -0.642795 0.568119 -0.977939
-0.86578 6.03792 32.33142 -0.167040 -0.839154 -0.979628
-1.07958 2.33737 26.03297 -0.048991 0.309497 0.231272
2.20717 4.29049 26.03273 -0.244748 -0.197322 0.232635
-1.12754 6.16031 26.03281 0.292732 -0.112677 0.231208
-1.10484 2.34699 19.74246 0.110434 0.412746 -0.081680
2.21154 4.26376 19.74255 -0.413078 -0.109792 -0.081945
-1.10666 6.17755 19.74252 0.302372 -0.302458 -0.081334
-1.10537 2.36101 13.36810 -0.120977 0.585542 0.348318
2.19959 4.25630 13.36806 -0.447059 -0.395969 0.349683
-1.09420 6.17092 13.36799 0.566992 -0.188969 0.349248
2.60374 0.20333 29.13798 0.301884 -0.471969 -0.111824
5.90523 2.15309 29.13819 0.257130 0.496372 -0.111468
2.56611 4.03765 29.13805 -0.558949 -0.025179 -0.111194
2.56794 0.21799 22.87058 0.407347 0.293423 0.234358
5.91059 2.11501 22.87054 -0.457732 0.205793 0.234675
2.59637 4.06111 22.87052 0.051601 -0.498743 0.234611
2.59207 0.21622 16.58200 0.427426 0.306547 0.016994
5.89998 2.13673 16.58200 -0.479533 0.216922 0.016426
2.58284 4.04120 16.58204 0.052549 -0.523093 0.016433
2.63444 0.28852 10.21481 0.591413 0.183482 0.948046
-1.56705 2.13724 10.21476 -0.454059 0.419849 0.948613
2.62419 3.96840 10.21481 -0.137811 -0.604365 0.949314
7.38325 -0.00011 27.18165 0.000924 0.000994 0.651877
0.00000 0.00002 20.58356 0.000052 -0.000274 -0.753550
0.00004 0.00003 14.02548 -0.000379 -0.000954 0.994879
0.00019 0.00006 6.97052 0.007671 0.005540 -19.865202
-0.00033 -0.00027 31.07295 0.001384 0.002613 -0.797589
0.00002 0.00002 23.83508 -0.000931 -0.000414 0.101255
-0.00000 0.00002 17.33104 -0.000063 -0.000080 -0.192849
0.00001 -0.00005 10.54225 0.000164 -0.000160 -0.102848
4.87725 0.48484 30.76693 -0.008476 0.958842 -0.439938
-2.85846 3.98126 30.76690 -0.824971 -0.487374 -0.439965
1.67356 1.92782 30.76618 0.837310 -0.471035 -0.442050
4.90692 0.34577 24.54738 0.438331 -0.181857 0.014168
-2.75290 4.07660 24.54735 -0.060747 0.471145 0.014422
1.53766 1.97175 24.54741 -0.376832 -0.287623 0.012622
4.87853 0.37832 18.24599 1.010031 -0.481407 -0.277148
-2.76695 4.03577 18.24608 -0.087028 1.114204 -0.278088
1.58010 1.98005 18.24600 -0.920936 -0.633165 -0.277392
4.89378 0.33367 11.80287 0.078510 -0.258060 0.179434
-2.73582 4.07122 11.80291 0.184527 0.197549 0.178888
1.53376 1.98929 11.80299 -0.261666 0.061435 0.178474
-2.18502 4.38390 27.67812 -0.422450 0.039582 -0.261547
0.98766 2.30986 27.67802 0.177985 -0.382894 -0.262175
4.88910 -0.29966 27.67816 0.245556 0.345976 -0.262214
-2.12520 4.41885 21.39929 -0.817923 0.489098 -0.224766
0.92740 2.34427 21.39921 -0.014308 -0.952780 -0.223148
4.88942 -0.36900 21.39937 0.831959 0.464949 -0.225025
-2.11595 4.41414 15.06281 -0.610207 0.475876 -0.375663
0.92675 2.35478 15.06295 -0.106731 -0.766086 -0.377845
4.88069 -0.37471 15.06298 0.718159 0.291742 -0.376250
-2.08924 4.44178 8.72192 -0.445008 0.304589 0.995940
0.88944 2.36387 8.72192 -0.042537 -0.538516 0.996575
1.19968 5.98253 8.72194 0.486911 0.233375 0.996455
0.00007 0.00009 28.58647 0.000599 -0.000284 0.841303
0.00001 -0.00003 21.87725 -0.000530 -0.000052 0.698239
-3.69168 6.39404 15.37465 0.000004 -0.000445 -1.248682
7.38306 -0.00024 7.99721 -0.007656 -0.005405 18.222742
-0.00019 0.00002 32.29713 0.000119 -0.000657 -0.579002
0.00003 0.00002 25.15730 -0.000306 -0.000078 0.018884
-0.00003 -0.00002 18.63158 -0.000368 -0.000491 0.472691
-0.00012 -0.00021 11.97862 -0.000206 0.000500 -0.115076
1.62011 5.81372 32.62972 -0.511653 -0.966483 0.222149
-2.15302 4.89026 32.62980 1.092511 0.039808 0.221565
0.53273 2.08484 32.63375 -0.587007 0.922679 0.229166
2.15939 6.08603 26.08178 -0.022799 -0.421885 -0.106989
-2.65865 5.22121 26.08172 0.377139 0.190769 -0.106450
0.49934 1.48106 26.08168 -0.354019 0.230888 -0.105597
2.14181 6.04317 19.62974 0.638794 -0.305025 0.335152
-2.61280 5.22737 19.62975 -0.054680 0.706270 0.335255
0.47110 1.51769 19.62975 -0.584836 -0.401288 0.335390
2.14762 5.99684 13.12908 0.726922 -0.395648 -0.146748
-2.57556 5.25552 13.12910 -0.019582 0.827580 -0.145606
0.42807 1.53581 13.12918 -0.707613 -0.430449 -0.145856
4.19180 4.68900 29.16819 -0.657790 0.370306 -0.286368
1.22695 1.28584 29.16791 0.010834 -0.757055 -0.287781
5.65657 0.41947 29.16818 0.649896 0.384533 -0.287112
4.18922 4.89357 22.83801 -0.649785 0.265401 0.445965
1.05064 1.18130 22.83803 0.095150 -0.696555 0.445714
5.83496 0.31934 22.83804 0.555423 0.430424 0.445687
4.14237 4.85749 16.40722 -0.549018 0.641084 0.200905
1.10534 1.15873 16.40729 -0.279946 -0.796822 0.200998
5.82715 0.37793 16.40733 0.828873 0.155899 0.200334
4.18213 4.66907 10.02434 0.240087 -0.253841 1.063518
1.24866 1.28736 10.02444 0.099891 0.335491 1.063486
5.64415 0.43773 10.02432 -0.340251 -0.082263 1.063702
5.40302 2.39851 30.91369 0.306806 -0.189053 -0.266463
2.60450 3.47927 30.91342 0.011042 0.359541 -0.269433
3.06733 0.51656 30.91337 -0.319413 -0.171664 -0.268601
5.18042 2.37975 24.53930 0.312119 -0.321594 0.292882
2.73211 3.29650 24.53925 0.122523 0.430494 0.292454
3.16239 0.71786 24.53929 -0.434937 -0.109653 0.292414
5.17603 2.35793 18.30013 0.115606 -0.477017 -0.294482
2.75324 3.30359 18.30011 0.355989 0.339425 -0.293924
3.14570 0.73262 18.30011 -0.472381 0.138053 -0.294418
5.16508 2.35357 11.94651 0.490195 0.032402 -0.571300
2.76248 3.29635 11.94650 -0.273626 0.406901 -0.571503
3.14747 0.74425 11.94647 -0.217601 -0.441126 -0.571637
-0.53676 5.66923 27.69603 -0.243662 0.359254 -0.090264
-0.94969 3.09468 27.69607 -0.189186 -0.392082 -0.090042
1.48658 4.02434 27.69593 0.432848 0.030850 -0.089607
-0.53711 5.67060 21.42065 -0.449672 -0.143114 0.011664
-0.95068 3.09373 21.42057 0.349053 -0.318191 0.011679
1.48773 4.02392 21.42060 0.100714 0.461460 0.011796
-0.54540 5.65190 15.14992 -0.629066 0.098375 -0.718543
-0.93038 3.09584 15.14988 0.228535 -0.593693 -0.718752
1.47576 4.04058 15.14987 0.399327 0.494074 -0.717806
-0.58444 5.52160 8.92997 0.760521 -0.477290 0.271181
-0.79796 3.12729 8.93013 0.034586 0.898296 0.272013
1.38236 4.13950 8.93001 -0.794683 -0.420053 0.270359
0.52982 1.78319 38.02143 -0.000536 -0.000083 -0.087744
-----------------------------------------------------------------------------------
total drift: 0.001814 0.000305 0.010340
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -828.0783448967 eV
energy without entropy= -828.0394716330 energy(sigma->0) = -828.06538714
d Force = 0.9226623E+00[-0.841E+00, 0.269E+01] d Energy = 0.1153916E+01-0.231E+00
d Force =-0.5461103E+03[-0.554E+03,-0.538E+03] d Ewald =-0.5458682E+03-0.242E+00
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2136: real time 0.2138
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -1.153916 1 .order -0.922662 -2.686308 0.840983
(g-gl).g = 0.527E+01 g.g = 0.663E+01 gl.gl = 0.154E+02
g(Force) = 0.663E+01 g(Stress)= 0.000E+00 ortho =-0.347E-01
gamma = 0.34209
trial = 0.40562
opt step = 0.33249 (harmonic = 0.30891) maximal distance =0.04041990
next E = -828.152799 (d E = -1.22837)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0609: real time 0.0609
FEWALD: cpu time 0.0054: real time 0.0054
ORTHCH: cpu time 19.6440: real time 19.6485
LOOP+: cpu time 2241.1419: real time 2241.4627
--------------------------------------- Iteration 20( 1) ---------------------------------------
POTLOK: cpu time 0.0934: real time 0.0934
SETDIJ: cpu time 0.0084: real time 0.0084
EDDAV: cpu time 130.8170: real time 130.8333
CHARGE: cpu time 0.6001: real time 0.6001
MIXING: cpu time 0.0023: real time 0.0023
--------------------------------------------
LOOP: cpu time 131.5213: real time 131.5375
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.6792593E-01 (-0.5732701E+00)
number of electron 518.9999997 magnetization
augmentation part 5.7914158 magnetization
free energy = -0.828146265236E+03 energy without entropy= -0.828087016454E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 2) ---------------------------------------
POTLOK: cpu time 0.0702: real time 0.0702
SETDIJ: cpu time 0.0135: real time 0.0135
EDDAV: cpu time 145.3219: real time 145.3447
CHARGE: cpu time 2.7359: real time 2.7360
MIXING: cpu time 0.0088: real time 0.0088
--------------------------------------------
LOOP: cpu time 148.1501: real time 148.1731
eigenvalue-minimisations : 3164
total energy-change (2. order) :-0.4785875E+00 (-0.1750172E+00)
number of electron 519.0000001 magnetization
augmentation part 6.0366014 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1296
0.1296
free energy = -0.828624852763E+03 energy without entropy= -0.828668097005E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 3) ---------------------------------------
POTLOK: cpu time 0.1751: real time 0.1751
SETDIJ: cpu time 0.0115: real time 0.0115
EDDAV: cpu time 141.3192: real time 141.3368
CHARGE: cpu time 0.6072: real time 0.6072
MIXING: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 142.1160: real time 142.1337
eigenvalue-minimisations : 3136
total energy-change (2. order) : 0.4532698E+00 (-0.1837780E-01)
number of electron 519.0000001 magnetization
augmentation part 5.9687687 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1987
0.1987 0.1987
free energy = -0.828171582955E+03 energy without entropy= -0.828201856771E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 4) ---------------------------------------
POTLOK: cpu time 0.1675: real time 0.1675
SETDIJ: cpu time 0.0124: real time 0.0124
EDDAV: cpu time 154.9268: real time 154.9487
CHARGE: cpu time 0.6815: real time 0.6815
MIXING: cpu time 0.0023: real time 0.0023
--------------------------------------------
LOOP: cpu time 155.7905: real time 155.8124
eigenvalue-minimisations : 3248
total energy-change (2. order) : 0.4854252E-02 (-0.3595937E-02)
number of electron 518.9999998 magnetization
augmentation part 5.8484004 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3171
0.7039 0.1435 0.1039
free energy = -0.828166728703E+03 energy without entropy= -0.828166517687E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 5) ---------------------------------------
POTLOK: cpu time 0.0642: real time 0.0642
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 152.7658: real time 152.7912
CHARGE: cpu time 0.5993: real time 0.5993
MIXING: cpu time 0.0024: real time 0.0024
--------------------------------------------
LOOP: cpu time 153.4385: real time 153.4639
eigenvalue-minimisations : 3780
total energy-change (2. order) :-0.3462868E+00 (-0.2192237E+00)
number of electron 518.9999983 magnetization
augmentation part 4.9347197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3009
0.8956 0.1081 0.1081 0.0918
free energy = -0.828513015464E+03 energy without entropy= -0.828288829559E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 6) ---------------------------------------
POTLOK: cpu time 0.0651: real time 0.0651
SETDIJ: cpu time 0.0083: real time 0.0083
EDDAV: cpu time 186.0101: real time 186.0424
CHARGE: cpu time 0.6385: real time 0.6385
MIXING: cpu time 0.0025: real time 0.0025
--------------------------------------------
LOOP: cpu time 186.7245: real time 186.7569
eigenvalue-minimisations : 3724
total energy-change (2. order) : 0.3888009E+00 (-0.2262674E+00)
number of electron 518.9999997 magnetization
augmentation part 5.8137047 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5189
1.1474 1.1474 0.1057 0.1057 0.0886
free energy = -0.828124214531E+03 energy without entropy= -0.828081262723E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 7) ---------------------------------------
POTLOK: cpu time 0.0654: real time 0.0654
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 123.2606: real time 123.2741
CHARGE: cpu time 0.6032: real time 0.6032
MIXING: cpu time 0.0035: real time 0.0035
--------------------------------------------
LOOP: cpu time 123.9393: real time 123.9529
eigenvalue-minimisations : 3052
total energy-change (2. order) :-0.5451465E-01 (-0.1113788E-02)
number of electron 519.0000001 magnetization
augmentation part 5.9935819 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5801
1.3856 1.3856 0.4088 0.1061 0.1061 0.0881
free energy = -0.828178729183E+03 energy without entropy= -0.828228334328E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 8) ---------------------------------------
POTLOK: cpu time 0.0739: real time 0.0739
SETDIJ: cpu time 0.0141: real time 0.0141
EDDAV: cpu time 127.6839: real time 127.6993
CHARGE: cpu time 1.2910: real time 1.2910
MIXING: cpu time 0.0139: real time 0.0139
--------------------------------------------
LOOP: cpu time 129.0768: real time 129.0922
eigenvalue-minimisations : 3248
total energy-change (2. order) : 0.2557672E-01 (-0.8785387E-03)
number of electron 518.9999997 magnetization
augmentation part 5.7652592 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6342
1.5749 1.5749 0.5955 0.3938 0.1061 0.1061 0.0881
free energy = -0.828153152459E+03 energy without entropy= -0.828088255674E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 9) ---------------------------------------
POTLOK: cpu time 0.1898: real time 0.1900
SETDIJ: cpu time 0.0125: real time 0.0125
EDDAV: cpu time 160.9994: real time 161.0236
CHARGE: cpu time 0.5992: real time 0.5994
MIXING: cpu time 0.0028: real time 0.0028
--------------------------------------------
LOOP: cpu time 161.8039: real time 161.8283
eigenvalue-minimisations : 3248
total energy-change (2. order) :-0.3900216E-03 (-0.3592879E-03)
number of electron 518.9999999 magnetization
augmentation part 5.8717261 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6856
1.7292 1.7292 0.7839 0.6016 0.3407 0.1061 0.1061 0.0881
free energy = -0.828153542481E+03 energy without entropy= -0.828137981935E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 10) ---------------------------------------
POTLOK: cpu time 0.0753: real time 0.0753
SETDIJ: cpu time 0.0068: real time 0.0068
EDDAV: cpu time 145.8228: real time 145.8565
CHARGE: cpu time 0.5983: real time 0.5983
MIXING: cpu time 0.0028: real time 0.0028
--------------------------------------------
LOOP: cpu time 146.5060: real time 146.5397
eigenvalue-minimisations : 3220
total energy-change (2. order) : 0.1403705E-02 (-0.5965385E-04)
number of electron 518.9999998 magnetization
augmentation part 5.8502066 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7102
2.3160 1.1927 1.1927 0.6276 0.1061 0.1061 0.0881 0.3414 0.4213
free energy = -0.828152138775E+03 energy without entropy= -0.828126274384E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 11) ---------------------------------------
POTLOK: cpu time 0.0707: real time 0.0707
SETDIJ: cpu time 0.0064: real time 0.0064
EDDAV: cpu time 165.3866: real time 165.4088
CHARGE: cpu time 1.1719: real time 1.1720
MIXING: cpu time 0.0142: real time 0.0142
--------------------------------------------
LOOP: cpu time 166.6498: real time 166.6720
eigenvalue-minimisations : 3136
total energy-change (2. order) : 0.4833190E-03 (-0.9128881E-05)
number of electron 518.9999998 magnetization
augmentation part 5.8348649 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7284
2.3988 1.2601 1.2601 0.6696 0.6696 0.1061 0.1061 0.0881 0.3627 0.3627
free energy = -0.828151655456E+03 energy without entropy= -0.828118340334E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 12) ---------------------------------------
POTLOK: cpu time 0.1783: real time 0.1783
SETDIJ: cpu time 0.0121: real time 0.0121
EDDAV: cpu time 93.3626: real time 93.3781
CHARGE: cpu time 0.5989: real time 0.5989
MIXING: cpu time 0.0035: real time 0.0035
--------------------------------------------
LOOP: cpu time 94.1554: real time 94.1709
eigenvalue-minimisations : 2436
total energy-change (2. order) : 0.9360846E-04 (-0.3236673E-05)
number of electron 518.9999998 magnetization
augmentation part 5.8294653 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8068
2.4015 1.5683 1.5683 0.8796 0.8796 0.1061 0.1061 0.0881 0.5479 0.3450
0.3843
free energy = -0.828151561848E+03 energy without entropy= -0.828115607049E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 13) ---------------------------------------
POTLOK: cpu time 0.0735: real time 0.0735
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 121.5142: real time 121.5292
CHARGE: cpu time 0.5950: real time 0.5951
MIXING: cpu time 0.0041: real time 0.0041
--------------------------------------------
LOOP: cpu time 122.1935: real time 122.2085
eigenvalue-minimisations : 2632
total energy-change (2. order) :-0.4095126E-04 (-0.4496872E-05)
number of electron 518.9999998 magnetization
augmentation part 5.8335413 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8329
2.4576 1.6955 1.6955 0.9622 0.9622 0.6951 0.1061 0.1061 0.0881 0.4974
0.3460 0.3826
free energy = -0.828151602799E+03 energy without entropy= -0.828117882332E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 14) ---------------------------------------
POTLOK: cpu time 0.0679: real time 0.0681
SETDIJ: cpu time 0.0097: real time 0.0097
EDDAV: cpu time 124.1282: real time 124.1469
CHARGE: cpu time 0.6070: real time 0.6070
MIXING: cpu time 0.0045: real time 0.0044
--------------------------------------------
LOOP: cpu time 124.8172: real time 124.8361
eigenvalue-minimisations : 2632
total energy-change (2. order) : 0.9362424E-04 (-0.4270086E-05)
number of electron 518.9999998 magnetization
augmentation part 5.8308272 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9121
2.5701 2.5701 1.3287 1.3287 0.9750 0.9750 0.6309 0.1061 0.1061 0.0881
0.4413 0.3941 0.3433
free energy = -0.828151509175E+03 energy without entropy= -0.828116531724E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 15) ---------------------------------------
POTLOK: cpu time 0.0756: real time 0.0757
SETDIJ: cpu time 0.0143: real time 0.0142
EDDAV: cpu time 130.3035: real time 130.3226
CHARGE: cpu time 0.6040: real time 0.6041
MIXING: cpu time 0.0043: real time 0.0043
--------------------------------------------
LOOP: cpu time 131.0018: real time 131.0209
eigenvalue-minimisations : 2884
total energy-change (2. order) : 0.8859237E-04 (-0.4978930E-05)
number of electron 518.9999998 magnetization
augmentation part 5.8231319 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9275
3.0034 2.6029 1.4461 1.4461 0.9319 0.9319 0.1061 0.1061 0.0881 0.6757
0.4885 0.3448 0.3837 0.4293
free energy = -0.828151420583E+03 energy without entropy= -0.828112808564E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 16) ---------------------------------------
POTLOK: cpu time 0.0649: real time 0.0649
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 116.4637: real time 116.4795
CHARGE: cpu time 0.5968: real time 0.5969
MIXING: cpu time 0.0046: real time 0.0046
--------------------------------------------
LOOP: cpu time 117.1367: real time 117.1526
eigenvalue-minimisations : 2492
total energy-change (2. order) :-0.1840571E-04 (-0.3207421E-05)
number of electron 518.9999998 magnetization
augmentation part 5.8252088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8953
2.8029 2.8029 1.4962 1.4962 0.9068 0.9068 0.6668 0.1061 0.1061 0.0881
0.4623 0.4623 0.3431 0.3915 0.3915
free energy = -0.828151438988E+03 energy without entropy= -0.828113817640E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 17) ---------------------------------------
POTLOK: cpu time 0.0766: real time 0.0766
SETDIJ: cpu time 0.0066: real time 0.0066
EDDAV: cpu time 93.2640: real time 93.2738
--------------------------------------------
LOOP: cpu time 93.3483: real time 93.3581
eigenvalue-minimisations : 1764
total energy-change (2. order) : 0.8605341E-05 (-0.1558309E-05)
number of electron 518.9999998 magnetization
augmentation part 5.8252088 magnetization
free energy = -0.828151430383E+03 energy without entropy= -0.828113100101E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
1 -64.8033 2 -64.8034 3 -64.8021 4 -66.5572 5 -66.5568
6 -66.5570 7 -66.6448 8 -66.6444 9 -66.6447 10 -66.8625
11 -66.8623 12 -66.8623 13 -66.3274 14 -66.3287 15 -66.3280
16 -66.5499 17 -66.5500 18 -66.5496 19 -66.7745 20 -66.7743
21 -66.7741 22 -66.6551 23 -66.6550 24 -66.6549 25 -67.4955
26 -67.6493 27 -68.3574 28 -68.8760 29 -67.2393 30 -67.4435
31 -67.9083 32 -68.6678 33 -66.7837 34 -66.7830 35 -66.7775
36 -66.8835 37 -66.8831 38 -66.8830 39 -67.0699 40 -67.0694
41 -67.0695 42 -67.3330 43 -67.3327 44 -67.3325 45 -67.1150
46 -67.1146 47 -67.1147 48 -66.9470 49 -66.9467 50 -66.9466
51 -67.1809 52 -67.1805 53 -67.1806 54 -66.3129 55 -66.3127
56 -66.3124 57 -68.2499 58 -67.4065 59 -67.4964 60 -69.2413
61 -68.0821 62 -67.7294 63 -67.4135 64 -67.5563 65 -86.6289
66 -86.6287 67 -86.6304 68 -88.4162 69 -88.4162 70 -88.4161
71 -88.3833 72 -88.3832 73 -88.3832 74 -88.7377 75 -88.7378
76 -88.7379 77 -88.3390 78 -88.3369 79 -88.3390 80 -88.3074
81 -88.3076 82 -88.3074 83 -88.5120 84 -88.5121 85 -88.5120
86 -88.3827 87 -88.3825 88 -88.3824 89 -87.5933 90 -87.5922
91 -87.5916 92 -88.3956 93 -88.3954 94 -88.3952 95 -88.4946
96 -88.4948 97 -88.4946 98 -88.6487 99 -88.6488 100 -88.6484
101 -88.4096 102 -88.4102 103 -88.4105 104 -88.3538 105 -88.3536
106 -88.3536 107 -88.6913 108 -88.6913 109 -88.6916 110 -87.5793
111 -87.5800 112 -87.5795 113 -72.3553
E-fermi : 3.6903 XC(G=0): -7.5186 alpha+bet : -9.1424
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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250 1.2489 2.00000
251 1.3665 2.00000
252 1.3850 2.00000
253 1.9076 2.00000
254 1.9082 2.00000
255 2.4208 2.00000
256 3.4362 2.07031
257 3.5757 1.81472
258 3.5825 1.78146
259 3.5827 1.78014
260 3.8501 0.02034
261 3.8759 -0.03194
262 3.8762 -0.03245
263 3.9818 -0.05899
264 3.9843 -0.05790
265 4.0333 -0.03580
266 4.5292 -0.00000
267 4.5296 -0.00000
268 4.6334 -0.00000
269 4.6413 -0.00000
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271 4.7712 -0.00000
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273 4.8947 -0.00000
274 4.9339 -0.00000
275 4.9344 -0.00000
276 4.9730 -0.00000
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279 5.2604 -0.00000
280 5.3223 -0.00000
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283 5.4540 -0.00000
284 5.5439 -0.00000
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299 6.3400 -0.00000
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305 6.6758 -0.00000
306 6.6906 -0.00000
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310 6.8909 -0.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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329 7.7213 -0.00000
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332 7.8643 -0.00000
333 7.8918 -0.00000
334 7.9379 -0.00000
335 8.0072 -0.00000
336 8.0364 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
12.858 15.420 0.002 0.003 -0.001 0.004 0.010 -0.003
15.420 18.494 0.002 0.004 -0.001 0.005 0.013 -0.003
0.002 0.002 -6.244 -0.007 0.006 -8.426 -0.011 0.010
0.003 0.004 -0.007 -6.265 -0.016 -0.011 -8.460 -0.026
-0.001 -0.001 0.006 -0.016 -6.273 0.010 -0.026 -8.472
0.004 0.005 -8.426 -0.011 0.010 -10.676 -0.017 0.015
0.010 0.013 -0.011 -8.460 -0.026 -0.017 -10.728 -0.040
-0.003 -0.003 0.010 -0.026 -8.472 0.015 -0.040 -10.747
total augmentation occupancy for first ion, spin component: 1
6.549 -2.862 -0.278 -0.661 0.213 0.078 0.179 -0.064
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-0.278 0.214 1.908 -0.014 -0.065 -0.242 -0.014 0.030
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.6019: real time 0.6019
FORLOC: cpu time 0.0396: real time 0.0396
FORNL : cpu time 17.4064: real time 17.4076
STRESS: cpu time 136.6995: real time 136.7181
FORCOR: cpu time 0.2241: real time 0.2241
FORHAR: cpu time 0.0853: real time 0.0853
MIXING: cpu time 0.0183: real time 0.0183
OFIELD: cpu time 0.0002: real time 0.0002
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.63181 500.63181 500.63181
Ewald 190694.46719190702.90885************ 0.44666 3.08506 3.15191
Hartree196934.99415196942.21776************ 0.52590 3.01486 2.53187
E(xc) -2069.84857 -2069.84915 -2063.67910 -0.00076 -0.00111 0.00104
Local ************************385130.72885 -1.06865 -6.12428 -5.66475
n-local 781.23584 781.25367 827.91054 0.00465 0.00878 0.01064
augment -162.90347 -162.90393 -174.02225 -0.01325 -0.00034 0.00164
Kinetic 8132.91840 8132.65342 7695.61163 -0.21671 0.01615 -0.08101
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -24.9161343 -25.3066094 -141.2666616 -0.3221707 -0.0008824 -0.0486510
in kB -21.2959367 -21.6296776 -120.7412773 -0.2753608 -0.0007542 -0.0415823
external PRESSURE = -54.5556305 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1874.54
direct lattice vectors reciprocal lattice vectors
7.383290000 0.000000000 0.000000000 0.135440976 0.078196884 0.000000000
-3.691645000 6.394116700 0.000000000 0.000000000 0.156393767 0.000000000
0.000000000 0.000000000 39.706720000 0.000000000 0.000000000 0.025184654
length of vectors
7.383290000 7.383289997 39.706720000 0.156393767 0.156393767 0.025184654
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.101E+00 0.343E+02 0.229E+03 -.282E+01 -.372E+02 -.228E+03 0.328E+01 0.328E+01 -.131E+01 -.350E-03 -.135E-03 -.356E-01
-.297E+02 -.173E+02 0.229E+03 0.337E+02 0.162E+02 -.228E+03 -.448E+01 0.120E+01 -.131E+01 0.333E-03 -.256E-03 -.356E-01
0.306E+02 -.133E+02 0.879E+03 -.302E+02 0.171E+02 -.879E+03 0.171E+00 -.379E+01 -.424E+00 -.373E-02 -.571E-03 0.908E-02
-.376E+01 0.332E+02 0.879E+03 0.289E+00 -.348E+02 -.879E+03 0.320E+01 0.204E+01 -.424E+00 0.236E-02 -.294E-02 0.908E-02
-.268E+02 -.199E+02 0.879E+03 0.299E+02 0.176E+02 -.879E+03 -.337E+01 0.175E+01 -.424E+00 0.137E-02 0.351E-02 0.908E-02
-.269E+02 0.269E+02 -.790E+03 0.303E+02 -.239E+02 0.790E+03 -.367E+01 -.259E+01 -.865E-01 -.435E-03 0.543E-03 -.432E-01
-.980E+01 -.367E+02 -.790E+03 0.555E+01 0.381E+02 0.790E+03 0.408E+01 -.189E+01 -.762E-01 -.265E-03 -.636E-03 -.432E-01
0.367E+02 0.988E+01 -.790E+03 -.358E+02 -.143E+02 0.790E+03 -.406E+00 0.448E+01 -.775E-01 0.695E-03 0.129E-03 -.432E-01
-.315E+02 0.186E+02 -.115E+03 0.353E+02 -.172E+02 0.115E+03 -.426E+01 -.145E+01 0.476E-01 0.656E-04 -.616E-04 -.405E-01
-.301E+00 -.366E+02 -.115E+03 -.275E+01 0.392E+02 0.115E+03 0.338E+01 -.296E+01 0.481E-01 0.173E-04 0.931E-04 -.405E-01
0.318E+02 0.180E+02 -.115E+03 -.326E+02 -.220E+02 0.115E+03 0.872E+00 0.442E+01 0.496E-01 -.832E-04 -.146E-04 -.405E-01
-.269E+02 0.158E+02 0.566E+03 0.309E+02 -.148E+02 -.564E+03 -.468E+01 -.889E+00 -.275E+01 0.195E-02 -.418E-02 -.187E-01
-.229E+00 -.313E+02 0.566E+03 -.268E+01 0.342E+02 -.564E+03 0.311E+01 -.361E+01 -.275E+01 0.264E-02 0.378E-02 -.187E-01
0.272E+02 0.154E+02 0.566E+03 -.283E+02 -.194E+02 -.564E+03 0.157E+01 0.450E+01 -.275E+01 -.459E-02 0.414E-03 -.187E-01
-.155E+02 -.526E+01 0.122E+04 0.167E+02 0.386E+01 -.121E+04 -.387E+00 0.882E+00 -.318E-02 0.506E-03 -.156E-02 0.475E-01
0.123E+02 -.108E+02 0.122E+04 -.117E+02 0.125E+02 -.121E+04 -.571E+00 -.778E+00 -.133E-01 0.108E-02 0.122E-02 0.475E-01
0.322E+01 0.161E+02 0.122E+04 -.501E+01 -.164E+02 -.121E+04 0.956E+00 -.107E+00 -.568E-02 -.159E-02 0.359E-03 0.475E-01
-.542E+00 -.623E+00 -.769E+03 0.566E+00 0.622E+00 0.770E+03 -.249E-01 0.114E-02 -.959E+00 -.408E-04 -.823E-04 0.291E-01
-----------------------------------------------------------------------------------------------
-.299E-01 0.663E-02 -.939E+01 -.425E-13 0.118E-12 -.455E-12 0.327E-01 -.506E-02 0.124E+02 -.923E-03 -.108E-02 -.298E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.10879 2.62300 32.33688 0.948712 0.291498 -0.842588
1.97478 4.12253 32.33643 -0.726796 0.680910 -0.841703
-0.86618 6.04312 32.33614 -0.222692 -0.968121 -0.844303
-1.07883 2.33759 26.03184 -0.032039 0.274769 0.246557
2.20661 4.29103 26.03158 -0.223141 -0.165278 0.247872
-1.12773 6.15956 26.03168 0.254138 -0.110059 0.246450
-1.10383 2.34462 19.74386 0.119909 0.417975 -0.081854
2.21309 4.26581 19.74394 -0.422307 -0.104071 -0.082055
-1.10921 6.17786 19.74391 0.302218 -0.313314 -0.081434
-1.10267 2.35850 13.37122 -0.148877 0.603350 0.318604
2.20043 4.25988 13.37117 -0.448529 -0.428760 0.320105
-1.09772 6.16984 13.37112 0.596436 -0.173707 0.319483
2.60384 0.20805 29.14101 0.285865 -0.503363 -0.141449
5.90109 2.15083 29.14121 0.292225 0.498300 -0.140930
2.57014 4.03520 29.14107 -0.577896 0.004386 -0.140594
2.56624 0.21840 22.87108 0.387179 0.286752 0.209574
5.91107 2.11333 22.87104 -0.441808 0.191662 0.209865
2.59758 4.06237 22.87102 0.055964 -0.477870 0.209886
2.58859 0.21632 16.58428 0.460830 0.306019 0.020899
5.90163 2.13367 16.58428 -0.495803 0.246143 0.020424
2.58465 4.04415 16.58432 0.035525 -0.551627 0.020449
2.63214 0.28825 10.21110 0.563373 0.214693 0.979077
-1.56567 2.13539 10.21105 -0.467164 0.379910 0.979696
2.62511 3.97053 10.21110 -0.096595 -0.595630 0.980383
7.38324 -0.00013 27.18085 0.001066 0.001274 0.762721
0.00001 0.00002 20.58089 -0.000040 -0.000253 -0.800942
0.00004 0.00003 14.02742 -0.000457 -0.001026 0.708856
0.00020 0.00007 6.96421 0.005335 0.003852 -14.293690
-0.00034 -0.00028 31.07015 0.001494 0.002638 -0.185977
0.00002 0.00002 23.83331 -0.000983 -0.000450 0.060758
0.00000 0.00002 17.32966 -0.000130 -0.000119 -0.354213
0.00001 -0.00005 10.54341 0.000210 -0.000170 -0.093508
4.87623 0.47992 30.76792 0.019120 0.948592 -0.390636
-2.85370 3.98284 30.76789 -0.829712 -0.458569 -0.390574
1.66979 1.93117 30.76718 0.814833 -0.489917 -0.392711
4.90427 0.34659 24.54395 0.503582 -0.206461 0.044547
-2.75230 4.07389 24.54392 -0.072084 0.540055 0.044811
1.53970 1.97363 24.54398 -0.430567 -0.331656 0.042974
4.87680 0.37950 18.24621 1.014353 -0.497718 -0.273668
-2.76710 4.03368 18.24631 -0.075174 1.126210 -0.274615
1.58198 1.98096 18.24623 -0.937058 -0.628646 -0.273901
4.89225 0.33448 11.80434 0.085751 -0.242364 0.112516
-2.73576 4.06948 11.80437 0.167334 0.195986 0.111996
1.53523 1.99022 11.80446 -0.251536 0.047358 0.111507
-2.18141 4.38267 27.67602 -0.494806 0.099130 -0.228620
0.98691 2.31360 27.67592 0.162565 -0.475193 -0.229412
4.88622 -0.30218 27.67606 0.333469 0.378987 -0.229284
-2.12353 4.41831 21.39862 -0.830981 0.487877 -0.228849
0.92702 2.34599 21.39854 -0.006741 -0.963437 -0.227065
4.88812 -0.37018 21.39871 0.837595 0.476887 -0.229133
-2.11473 4.41306 15.06397 -0.606668 0.460011 -0.379606
0.92708 2.35638 15.06412 -0.094745 -0.754597 -0.382066
4.87914 -0.37523 15.06414 0.702670 0.296543 -0.380187
-2.08712 4.43830 8.71627 -0.449301 0.330576 0.964479
0.89140 2.36745 8.71626 -0.062950 -0.555197 0.964763
1.19561 5.98243 8.71628 0.511567 0.224120 0.964972
0.00007 0.00009 28.59208 0.000569 -0.000236 0.600916
0.00001 -0.00003 21.87381 -0.000572 -0.000101 0.769291
-3.69167 6.39404 15.36998 -0.000099 -0.000555 -0.913600
7.38306 -0.00024 8.01230 -0.005356 -0.003776 12.631013
-0.00018 0.00002 32.30580 -0.000106 -0.000827 -1.159061
0.00003 0.00002 25.15548 -0.000302 -0.000115 0.022758
-0.00003 -0.00002 18.62779 -0.000356 -0.000650 0.629405
-0.00012 -0.00021 11.97846 -0.000142 0.000579 -0.111479
1.62218 5.81636 32.62805 -0.445822 -0.993022 0.194669
-2.15636 4.89072 32.62812 1.082952 0.110453 0.193943
0.53403 2.08174 32.63202 -0.643080 0.879222 0.201529
2.15841 6.08969 26.07895 -0.037152 -0.483221 -0.077425
-2.66133 5.21853 26.07889 0.437483 0.209111 -0.076773
0.50300 1.48007 26.07884 -0.400021 0.273922 -0.075716
2.14008 6.04761 19.62749 0.684132 -0.371219 0.357965
-2.61579 5.22365 19.62750 -0.019925 0.778747 0.358155
0.47581 1.51697 19.62750 -0.664805 -0.407506 0.358349
2.14558 6.00116 13.12943 0.776996 -0.445887 -0.128824
-2.57829 5.25160 13.12945 -0.001066 0.896061 -0.127654
0.43283 1.53541 13.12953 -0.776170 -0.448675 -0.127849
4.19691 4.68922 29.16772 -0.733680 0.343750 -0.234102
1.22419 1.29016 29.16746 0.071692 -0.809338 -0.235520
5.65420 0.41494 29.16772 0.664844 0.463239 -0.234968
4.19352 4.89559 22.83486 -0.708197 0.224288 0.488409
1.04674 1.18400 22.83488 0.159890 -0.726513 0.488135
5.83456 0.31461 22.83489 0.549092 0.501544 0.488172
4.14653 4.85756 16.40536 -0.629835 0.679345 0.232068
1.10320 1.16229 16.40542 -0.272562 -0.886035 0.232344
5.82513 0.37430 16.40547 0.902394 0.206912 0.231445
4.18401 4.67401 10.01546 0.157012 -0.357142 1.161946
1.24344 1.28652 10.01555 0.231015 0.315036 1.162223
5.64749 0.43364 10.01543 -0.388209 0.041433 1.162194
5.40434 2.40188 30.92121 0.249131 -0.282763 -0.484653
2.60093 3.47875 30.92097 0.121257 0.355835 -0.488618
3.06960 0.51372 30.92090 -0.372159 -0.074756 -0.486467
5.17916 2.37867 24.53924 0.358111 -0.349552 0.275271
2.73368 3.29595 24.53919 0.123563 0.484076 0.274829
3.16209 0.71950 24.53923 -0.482175 -0.135562 0.274784
5.17463 2.35686 18.30399 0.169674 -0.501894 -0.331612
2.75487 3.30292 18.30397 0.350384 0.398448 -0.331087
3.14548 0.73437 18.30397 -0.520875 0.103589 -0.331569
5.16486 2.35263 11.94895 0.536974 0.000169 -0.595527
2.76341 3.29664 11.94894 -0.269194 0.463208 -0.595977
3.14677 0.74490 11.94892 -0.268952 -0.465461 -0.596018
-0.53726 5.66892 27.69788 -0.312493 0.374636 -0.103030
-0.94917 3.09440 27.69792 -0.167979 -0.459348 -0.102946
1.48657 4.02494 27.69777 0.480336 0.082328 -0.102439
-0.53796 5.66874 21.42225 -0.480370 -0.102845 -0.004624
-0.94865 3.09392 21.42217 0.329462 -0.364821 -0.004595
1.48656 4.02559 21.42220 0.150765 0.467731 -0.004500
-0.54560 5.65018 15.15490 -0.675151 0.146509 -0.750327
-0.92879 3.09653 15.15487 0.209938 -0.657737 -0.750604
1.47437 4.04163 15.15486 0.463831 0.509577 -0.749715
-0.58748 5.52497 8.92522 0.774125 -0.518237 0.276011
-0.79936 3.12297 8.92538 0.063228 0.930648 0.276850
1.38680 4.14044 8.92527 -0.837069 -0.411314 0.275269
0.52982 1.78319 38.02203 -0.000714 -0.000181 -0.089323
-----------------------------------------------------------------------------------
total drift: 0.001903 0.000482 0.002213
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -828.1514303829 eV
energy without entropy= -828.1131001008 energy(sigma->0) = -828.13865362
d Force = 0.7471886E-01[-0.218E-02, 0.152E+00] d Energy = 0.7308549E-01 0.163E-02
d Force = 0.9959693E+02[ 0.993E+02, 0.999E+02] d Ewald = 0.9959525E+02 0.168E-02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2006: real time 0.2008
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0624: real time 0.0624
FEWALD: cpu time 0.0052: real time 0.0052
ORTHCH: cpu time 18.6271: real time 18.6307
LOOP+: cpu time 2502.3523: real time 2502.7163
--------------------------------------- Iteration 21( 1) ---------------------------------------
POTLOK: cpu time 0.0639: real time 0.0639
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 118.0254: real time 118.0401
CHARGE: cpu time 3.9199: real time 3.9201
MIXING: cpu time 0.0118: real time 0.0118
--------------------------------------------
LOOP: cpu time 122.0278: real time 122.0427
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.6215564E+00 (-0.1269094E+01)
number of electron 519.0000001 magnetization
augmentation part 5.8530457 magnetization
free energy = -0.828772995389E+03 energy without entropy= -0.828751639628E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 2) ---------------------------------------
POTLOK: cpu time 0.1876: real time 0.1876
SETDIJ: cpu time 0.0122: real time 0.0122
EDDAV: cpu time 143.8649: real time 143.8845
CHARGE: cpu time 0.5996: real time 0.5997
MIXING: cpu time 0.0017: real time 0.0017
--------------------------------------------
LOOP: cpu time 144.6660: real time 144.6857
eigenvalue-minimisations : 3136
total energy-change (2. order) :-0.1947203E+01 (-0.1965278E+01)
number of electron 518.9999974 magnetization
augmentation part 4.1237071 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0167
0.0167
free energy = -0.830720198124E+03 energy without entropy= -0.830787805986E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 3) ---------------------------------------
POTLOK: cpu time 0.0703: real time 0.0703
SETDIJ: cpu time 0.0065: real time 0.0065
EDDAV: cpu time 150.7004: real time 150.7186
CHARGE: cpu time 0.6792: real time 0.6793
MIXING: cpu time 0.0019: real time 0.0019
--------------------------------------------
LOOP: cpu time 151.4583: real time 151.4767
eigenvalue-minimisations : 3136
total energy-change (2. order) : 0.1989197E+01 (-0.1490504E+01)
number of electron 519.0000000 magnetization
augmentation part 5.8203438 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3810
0.7450 0.0171
free energy = -0.828731001461E+03 energy without entropy= -0.828670101729E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 4) ---------------------------------------
POTLOK: cpu time 0.0639: real time 0.0639
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 165.9857: real time 166.0276
CHARGE: cpu time 3.8828: real time 3.8829
MIXING: cpu time 0.0101: real time 0.0101
--------------------------------------------
LOOP: cpu time 169.9492: real time 169.9913
eigenvalue-minimisations : 4340
total energy-change (2. order) :-0.1974968E+00 (-0.1338015E+00)
number of electron 519.0000000 magnetization
augmentation part 5.8297181 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3222
0.8096 0.0171 0.1400
free energy = -0.828928498213E+03 energy without entropy= -0.828928149488E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 5) ---------------------------------------
POTLOK: cpu time 0.1866: real time 0.1868
SETDIJ: cpu time 0.0120: real time 0.0120
EDDAV: cpu time 196.1007: real time 196.1433
CHARGE: cpu time 0.9413: real time 0.9414
MIXING: cpu time 0.0022: real time 0.0022
--------------------------------------------
LOOP: cpu time 197.2428: real time 197.2857
eigenvalue-minimisations : 4200
total energy-change (2. order) : 0.1351050E+00 (-0.6277499E-01)
number of electron 519.0000001 magnetization
augmentation part 5.8403382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5211
1.1003 0.8471 0.0171 0.1198
free energy = -0.828793393221E+03 energy without entropy= -0.828758428837E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 6) ---------------------------------------
POTLOK: cpu time 0.0644: real time 0.0644
SETDIJ: cpu time 0.0064: real time 0.0064
EDDAV: cpu time 150.8290: real time 150.8494
CHARGE: cpu time 2.2321: real time 2.2322
MIXING: cpu time 0.0110: real time 0.0110
--------------------------------------------
LOOP: cpu time 153.1428: real time 153.1635
eigenvalue-minimisations : 3332
total energy-change (2. order) :-0.6354302E-03 (-0.2177647E-02)
number of electron 519.0000000 magnetization
augmentation part 5.8387520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6671
1.6308 1.0478 0.0171 0.5209 0.1191
free energy = -0.828794028651E+03 energy without entropy= -0.828762958710E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 7) ---------------------------------------
POTLOK: cpu time 0.1740: real time 0.1740
SETDIJ: cpu time 0.0117: real time 0.0116
EDDAV: cpu time 133.4227: real time 133.4412
CHARGE: cpu time 0.5992: real time 0.5993
MIXING: cpu time 0.0027: real time 0.0027
--------------------------------------------
LOOP: cpu time 134.2103: real time 134.2288
eigenvalue-minimisations : 3164
total energy-change (2. order) : 0.1952434E-03 (-0.3113929E-03)
number of electron 519.0000001 magnetization
augmentation part 5.8248606 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6844
1.8518 1.0966 0.0171 0.1190 0.5110 0.5110
free energy = -0.828793833408E+03 energy without entropy= -0.828752518851E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 8) ---------------------------------------
POTLOK: cpu time 0.0648: real time 0.0648
SETDIJ: cpu time 0.0073: real time 0.0073
EDDAV: cpu time 154.8255: real time 154.8481
CHARGE: cpu time 0.5971: real time 0.5972
MIXING: cpu time 0.0025: real time 0.0025
--------------------------------------------
LOOP: cpu time 155.4973: real time 155.5199
eigenvalue-minimisations : 3472
total energy-change (2. order) : 0.1832166E-03 (-0.1317995E-03)
number of electron 519.0000000 magnetization
augmentation part 5.8179385 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7629
2.1912 1.0226 1.0226 0.0171 0.5998 0.1190 0.3679
free energy = -0.828793650191E+03 energy without entropy= -0.828751734956E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 9) ---------------------------------------
POTLOK: cpu time 0.0737: real time 0.0738
SETDIJ: cpu time 0.0067: real time 0.0067
EDDAV: cpu time 170.3498: real time 170.3733
CHARGE: cpu time 0.5975: real time 0.5976
MIXING: cpu time 0.0028: real time 0.0027
--------------------------------------------
LOOP: cpu time 171.0305: real time 171.0540
eigenvalue-minimisations : 3808
total energy-change (2. order) :-0.1184977E-03 (-0.6819928E-04)
number of electron 519.0000001 magnetization
augmentation part 5.8135715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8053
2.2955 1.1302 1.1302 0.0171 0.7763 0.6126 0.1190 0.3613
free energy = -0.828793768689E+03 energy without entropy= -0.828750335128E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 10) ---------------------------------------
POTLOK: cpu time 0.0744: real time 0.0744
SETDIJ: cpu time 0.0065: real time 0.0065