vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.03.08 20:45:08
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = (Si16O32H5)2 job_2431 optical spectra
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 100
ISIF = 3
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: (Si16O32H5)2 job_2431 optical spectra
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 0.122 0.195 0.026- 33 1.59 35 1.62 47 1.64 48 1.76
2 0.391 0.090 0.405- 72 1.54 34 1.62 39 1.70 52 1.70
3 0.094 0.443 0.166- 69 1.60 38 1.61 35 1.62 49 1.63
4 0.342 0.372 0.293- 38 1.62 37 1.62 34 1.63 36 1.64
5 0.131 0.109 0.500- 40 1.61 41 1.62 43 1.65 39 1.66
6 0.364 0.109 0.900- 42 1.58 60 1.59 47 1.61 80 1.68
7 0.153 0.367 0.609- 46 1.59 57 1.61 43 1.63 77 1.67
8 0.361 0.373 0.776- 45 1.57 42 1.58 44 1.62 46 1.67
9 0.137 0.664 0.001- 64 1.58 63 1.61 49 1.64 51 1.70
10 0.387 0.651 0.351- 55 1.61 50 1.63 88 1.63 36 1.69
11 0.059 0.922 0.118- 51 1.61 33 1.61 54 1.67 85 1.72
12 0.312 0.002 0.208- 104 1.50 54 1.57 53 1.63 52 1.69
13 0.145 0.630 0.491- 56 1.60 57 1.61 59 1.66 55 1.67
14 0.390 0.628 0.876- 58 1.55 96 1.63 44 1.64 63 1.66
15 0.078 0.875 0.630- 59 1.58 62 1.60 93 1.61 41 1.62
16 0.338 0.982 0.724- 101 1.34 61 1.62 62 1.64 60 1.66
17 0.632 0.128 0.992- 79 1.54 65 1.57 80 1.65 67 1.67
18 0.890 0.108 0.369- 71 1.59 84 1.63 40 1.63 66 1.66
19 0.553 0.370 0.119- 67 1.57 37 1.58 81 1.61 70 1.67
20 0.848 0.298 0.179- 99 1.42 66 1.59 69 1.61 70 1.62
21 0.646 0.182 0.518- 75 1.56 73 1.66 71 1.69 72 1.70
22 0.905 0.184 0.873- 74 1.63 48 1.63 79 1.66 92 1.66
23 0.597 0.448 0.624- 45 1.62 78 1.64 75 1.65 89 1.65
24 0.875 0.431 0.748- 105 1.41 74 1.65 76 1.67 78 1.74
25 0.606 0.636 0.024- 83 1.56 95 1.64 96 1.65 81 1.66
26 0.868 0.595 0.397- 87 1.59 56 1.62 82 1.63 68 1.67
27 0.607 0.905 0.137- 83 1.58 86 1.59 53 1.63 65 1.65
28 0.831 0.851 0.274- 85 1.56 86 1.65 82 1.66 84 1.67
29 0.614 0.695 0.492- 88 1.61 87 1.63 91 1.65 89 1.67
30 0.867 0.619 0.915- 76 1.62 90 1.63 64 1.68 95 1.69
31 0.649 0.945 0.677- 97 1.51 61 1.59 73 1.60 94 1.63
32 0.891 0.905 0.806- 92 1.59 90 1.61 93 1.63 94 1.74
33 0.050 0.082 0.091- 1 1.59 11 1.61
34 0.335 0.234 0.360- 2 1.62 4 1.63
35 0.137 0.323 0.095- 3 1.62 1 1.62
36 0.383 0.482 0.372- 4 1.64 10 1.69
37 0.440 0.344 0.200- 19 1.58 4 1.62
38 0.199 0.436 0.253- 3 1.61 4 1.62
39 0.280 0.026 0.489- 5 1.66 2 1.70
40 0.049 0.121 0.401- 5 1.61 18 1.63
41 0.044 0.021 0.579- 15 1.62 5 1.62
42 0.397 0.234 0.830- 6 1.58 8 1.58
43 0.206 0.232 0.555- 7 1.63 5 1.65
44 0.350 0.469 0.867- 8 1.62 14 1.64
45 0.486 0.410 0.708- 8 1.57 23 1.62
46 0.219 0.356 0.713- 7 1.59 8 1.67
47 0.279 0.150 0.995- 6 1.61 1 1.64
48 0.021 0.262 0.932- 22 1.63 1 1.76
49 0.116 0.586 0.105- 3 1.63 9 1.64
50 0.370 0.722 0.245- 103 0.91 10 1.63
51 0.071 0.818 0.032- 11 1.61 9 1.70
52 0.400 0.986 0.311- 12 1.69 2 1.70
53 0.446 0.948 0.148- 12 1.63 27 1.63
54 0.178 0.919 0.202- 12 1.57 11 1.67
55 0.259 0.703 0.416- 10 1.61 13 1.67
56 0.022 0.568 0.434- 13 1.60 26 1.62
57 0.196 0.513 0.566- 7 1.61 13 1.61
58 0.368 0.701 0.778- 102 1.05 14 1.55
59 0.086 0.755 0.558- 15 1.58 13 1.66
60 0.300 0.993 0.840- 6 1.59 16 1.66
61 0.491 0.921 0.699- 31 1.59 16 1.62
62 0.214 0.885 0.692- 15 1.60 16 1.64
63 0.291 0.691 0.963- 9 1.61 14 1.66
64 0.039 0.608 0.924- 9 1.58 30 1.68
65 0.683 0.028 0.075- 17 1.57 27 1.65
66 0.869 0.190 0.265- 20 1.59 18 1.66
67 0.555 0.264 0.037- 19 1.57 17 1.67
68 0.806 0.440 0.391- 100 1.10 26 1.67
69 0.943 0.420 0.209- 3 1.60 20 1.61
70 0.691 0.356 0.187- 20 1.62 19 1.67
71 0.790 0.170 0.449- 18 1.59 21 1.69
72 0.534 0.108 0.446- 2 1.54 21 1.70
73 0.647 0.087 0.619- 31 1.60 21 1.66
74 0.882 0.267 0.773- 22 1.63 24 1.65
75 0.620 0.333 0.542- 21 1.56 23 1.65
76 0.810 0.505 0.845- 30 1.62 24 1.67
77 0.982 0.360 0.601- 106 0.93 7 1.67
78 0.750 0.474 0.665- 23 1.64 24 1.74
79 0.751 0.180 0.927- 17 1.54 22 1.66
80 0.515 0.043 0.936- 17 1.65 6 1.68
81 0.510 0.516 0.074- 19 1.61 25 1.66
82 0.871 0.689 0.298- 26 1.63 28 1.66
83 0.610 0.775 0.075- 25 1.56 27 1.58
84 0.870 0.945 0.367- 18 1.63 28 1.67
85 0.907 0.899 0.180- 28 1.56 11 1.72
86 0.672 0.873 0.239- 27 1.59 28 1.65
87 0.779 0.675 0.474- 26 1.59 29 1.63
88 0.541 0.666 0.393- 29 1.61 10 1.63
89 0.549 0.597 0.580- 23 1.65 29 1.67
90 0.855 0.774 0.873- 32 1.61 30 1.63
91 0.583 0.856 0.512- 98 1.07 29 1.65
92 0.956 0.024 0.862- 32 1.59 22 1.66
93 0.955 0.847 0.707- 15 1.61 32 1.63
94 0.736 0.980 0.771- 31 1.63 32 1.74
95 0.767 0.587 0.013- 25 1.64 30 1.69
96 0.539 0.667 0.918- 14 1.63 25 1.65
97 0.727 0.817 0.653- 31 1.51
98 0.567 0.892 0.440- 91 1.07
99 0.869 0.245 0.087- 20 1.42
100 0.724 0.450 0.338- 68 1.10
101 0.330 0.103 0.679- 16 1.34
102 0.309 0.730 0.718- 58 1.05
103 0.348 0.690 0.187- 50 0.91
104 0.276 0.149 0.192- 12 1.50
105 0.998 0.500 0.727- 24 1.41
106 0.931 0.364 0.546- 77 0.93
LATTYP: Found a triclinic cell.
ALAT = 9.8888550001
B/A-ratio = 1.3900208178
C/A-ratio = 1.9631808718
COS(alpha) = 0.0030628929
COS(beta) = 0.4941916072
COS(gamma) = 0.7055096116
Lattice vectors:
A1 = ( 0.0000000000, -9.8828821200, -0.3436483900)
A2 = ( 9.7397110900, -9.6985292600, -0.1456711400)
A3 = ( -9.7397110900, -10.0672349800, 13.4416181700)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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 : 1345.9769
direct lattice vectors reciprocal lattice vectors
9.739711090 0.184352860 0.197977250 0.102672450 0.000000000 0.000000000
0.000000000 9.882882120 0.343648390 -0.001915227 0.101185058 0.000000000
0.000000000 0.000000000 13.983243810 -0.001406587 -0.002486696 0.071514165
length of vectors
9.743467200 9.888855000 13.983243810 0.102672450 0.101203182 0.071571209
position of ions in fractional coordinates (direct lattice)
0.122086430 0.195395570 0.026042270
0.390614110 0.090473210 0.405350140
0.094279620 0.443138990 0.165750580
0.342144980 0.372064590 0.292697260
0.130978630 0.109440500 0.499928740
0.364465150 0.108953630 0.899656660
0.152918440 0.367274680 0.609331440
0.360591470 0.373273090 0.776331490
0.137200840 0.664152970 0.001066300
0.387373510 0.651245990 0.351185710
0.059442540 0.922053440 0.117697560
0.312195440 0.001815490 0.208397220
0.145320440 0.630288600 0.491014110
0.389543230 0.628103850 0.876269470
0.077770750 0.875061530 0.629807780
0.338280790 0.981750060 0.723776340
0.632374130 0.127968160 0.991994870
0.889598450 0.108343520 0.369266280
0.552878180 0.369706490 0.118979920
0.847621660 0.298486800 0.179225190
0.645955170 0.182134190 0.518274380
0.904670330 0.183983410 0.873486770
0.597448240 0.447527980 0.624213800
0.874991670 0.431359740 0.748432850
0.606233770 0.636402970 0.024194760
0.867757330 0.595422330 0.396933260
0.607489370 0.904989520 0.137224760
0.831304190 0.850791740 0.274431210
0.614178130 0.695355410 0.491642510
0.867031440 0.618581620 0.915097390
0.649313390 0.944867990 0.677381610
0.890902940 0.904553530 0.805885890
0.049646020 0.081604380 0.090771990
0.335178980 0.234018980 0.359532250
0.137308740 0.322526680 0.095168580
0.382598060 0.481894680 0.372229080
0.440287490 0.344414250 0.200298170
0.199484510 0.436065060 0.253063730
0.279732630 0.025798440 0.489440260
0.048873700 0.120522270 0.401450290
0.043698770 0.021071070 0.578815450
0.396562300 0.233914120 0.830061690
0.205932530 0.232446280 0.554919450
0.350071720 0.469133410 0.867482110
0.485524320 0.410121750 0.708121130
0.218919400 0.356069570 0.712671060
0.279155660 0.149969300 0.994811450
0.020923070 0.261929490 0.932441620
0.116115430 0.585545530 0.105355180
0.370235040 0.722164260 0.245126450
0.070996780 0.817588360 0.032279680
0.400157510 0.985758280 0.311346910
0.445861110 0.948219510 0.147890470
0.177570680 0.918631250 0.202457240
0.259462630 0.703048740 0.415541110
0.022290910 0.567988740 0.433819930
0.195719620 0.513322610 0.565789180
0.368289640 0.700560150 0.777569170
0.086041580 0.755263820 0.557858890
0.300220660 0.992910810 0.839505960
0.490706570 0.921295460 0.699492620
0.213916690 0.884646930 0.691678340
0.291372230 0.690852460 0.962851360
0.039128250 0.608288900 0.923692520
0.683102750 0.028301860 0.074666540
0.869019720 0.190189540 0.264856010
0.554596400 0.264318300 0.037092920
0.805633660 0.439584230 0.390999340
0.943266950 0.420035320 0.209338560
0.691153200 0.355854510 0.186922660
0.789995640 0.169732920 0.448979290
0.534198820 0.108028520 0.445865940
0.646696980 0.086955060 0.618502970
0.881962720 0.267155390 0.772584000
0.620078620 0.333148750 0.542383880
0.809880300 0.505279500 0.845468550
0.982274310 0.360231480 0.601383850
0.750409450 0.474066060 0.665023370
0.750928210 0.180158740 0.926682540
0.515431210 0.043144240 0.936191730
0.509732710 0.516384610 0.074102540
0.870592500 0.689209470 0.298319690
0.610261170 0.775010410 0.074639990
0.870155880 0.945048020 0.366756710
0.907338290 0.899164220 0.180259090
0.672104480 0.873309160 0.239140810
0.778780650 0.675394980 0.474084990
0.541304390 0.665584350 0.392593750
0.548618830 0.597100780 0.580193200
0.855197660 0.774233730 0.873147160
0.582962780 0.856480580 0.511957190
0.955981610 0.023807790 0.861968330
0.955014970 0.847029690 0.706686810
0.735822480 0.980491520 0.771425650
0.767117740 0.586721200 0.013433010
0.538512230 0.666710650 0.918117300
0.727028560 0.816901820 0.653232880
0.566693500 0.891546830 0.439654060
0.868630230 0.244681110 0.086839140
0.723662420 0.450422650 0.338178200
0.329676070 0.103326640 0.678625290
0.309033200 0.729779040 0.718076940
0.347730380 0.690463180 0.187205130
0.275882050 0.148658750 0.192377770
0.998481560 0.500013960 0.727077170
0.930679850 0.364386200 0.545930780
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.051336225 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
-0.000957613 0.050592529 0.000000000 0.000000000 0.500000000 0.000000000
-0.001406587 -0.002486696 0.071514165 -0.000000000 0.000000000 1.000000000
Length of vectors
0.051336225 0.050601591 0.071571209
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.051336 0.000000 0.000000 1.000000
-0.000958 0.050593 0.000000 1.000000
0.050379 0.050593 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 316
number of dos NEDOS = 301 number of ions NIONS = 106
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 161280
max r-space proj IRMAX = 1370 max aug-charges IRDMAX= 4205
dimension x,y,z NGX = 48 NGY = 48 NGZ = 70
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 140
support grid NGXF= 96 NGYF= 96 NGZF= 140
ions per type = 32 64 10
NGX,Y,Z is equivalent to a cutoff of 8.19, 8.07, 8.32 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.14, 16.64 a.u.
SYSTEM = (Si16O32H5)2 job_2431 optical spectra
POSCAR = (Si16O32H5)2 job_2431 optical spectra
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 15.89 16.13 22.80*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
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 = 3 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= -0.217E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 522.0000 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 = 0.79E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 12.70 85.69
Fermi-wavevector in a.u.,A,eV,Ry = 1.193857 2.256063 19.392323 1.425296
Thomas-Fermi vector in A = 2.329862
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
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 55
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1345.98
direct lattice vectors reciprocal lattice vectors
9.739711090 0.184352860 0.197977250 0.102672450 0.000000000 0.000000000
0.000000000 9.882882120 0.343648390 -0.001915227 0.101185058 0.000000000
0.000000000 0.000000000 13.983243810 -0.001406587 -0.002486696 0.071514165
length of vectors
9.743467200 9.888855000 13.983243810 0.102672450 0.101203182 0.071571209
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05133623 0.00000000 0.00000000 0.250
-0.00095761 0.05059253 0.00000000 0.250
0.05037861 0.05059253 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.12208643 0.19539557 0.02604227
0.39061411 0.09047321 0.40535014
0.09427962 0.44313899 0.16575058
0.34214498 0.37206459 0.29269726
0.13097863 0.10944050 0.49992874
0.36446515 0.10895363 0.89965666
0.15291844 0.36727468 0.60933144
0.36059147 0.37327309 0.77633149
0.13720084 0.66415297 0.00106630
0.38737351 0.65124599 0.35118571
0.05944254 0.92205344 0.11769756
0.31219544 0.00181549 0.20839722
0.14532044 0.63028860 0.49101411
0.38954323 0.62810385 0.87626947
0.07777075 0.87506153 0.62980778
0.33828079 0.98175006 0.72377634
0.63237413 0.12796816 0.99199487
0.88959845 0.10834352 0.36926628
0.55287818 0.36970649 0.11897992
0.84762166 0.29848680 0.17922519
0.64595517 0.18213419 0.51827438
0.90467033 0.18398341 0.87348677
0.59744824 0.44752798 0.62421380
0.87499167 0.43135974 0.74843285
0.60623377 0.63640297 0.02419476
0.86775733 0.59542233 0.39693326
0.60748937 0.90498952 0.13722476
0.83130419 0.85079174 0.27443121
0.61417813 0.69535541 0.49164251
0.86703144 0.61858162 0.91509739
0.64931339 0.94486799 0.67738161
0.89090294 0.90455353 0.80588589
0.04964602 0.08160438 0.09077199
0.33517898 0.23401898 0.35953225
0.13730874 0.32252668 0.09516858
0.38259806 0.48189468 0.37222908
0.44028749 0.34441425 0.20029817
0.19948451 0.43606506 0.25306373
0.27973263 0.02579844 0.48944026
0.04887370 0.12052227 0.40145029
0.04369877 0.02107107 0.57881545
0.39656230 0.23391412 0.83006169
0.20593253 0.23244628 0.55491945
0.35007172 0.46913341 0.86748211
0.48552432 0.41012175 0.70812113
0.21891940 0.35606957 0.71267106
0.27915566 0.14996930 0.99481145
0.02092307 0.26192949 0.93244162
0.11611543 0.58554553 0.10535518
0.37023504 0.72216426 0.24512645
0.07099678 0.81758836 0.03227968
0.40015751 0.98575828 0.31134691
0.44586111 0.94821951 0.14789047
0.17757068 0.91863125 0.20245724
0.25946263 0.70304874 0.41554111
0.02229091 0.56798874 0.43381993
0.19571962 0.51332261 0.56578918
0.36828964 0.70056015 0.77756917
0.08604158 0.75526382 0.55785889
0.30022066 0.99291081 0.83950596
0.49070657 0.92129546 0.69949262
0.21391669 0.88464693 0.69167834
0.29137223 0.69085246 0.96285136
0.03912825 0.60828890 0.92369252
0.68310275 0.02830186 0.07466654
0.86901972 0.19018954 0.26485601
0.55459640 0.26431830 0.03709292
0.80563366 0.43958423 0.39099934
0.94326695 0.42003532 0.20933856
0.69115320 0.35585451 0.18692266
0.78999564 0.16973292 0.44897929
0.53419882 0.10802852 0.44586594
0.64669698 0.08695506 0.61850297
0.88196272 0.26715539 0.77258400
0.62007862 0.33314875 0.54238388
0.80988030 0.50527950 0.84546855
0.98227431 0.36023148 0.60138385
0.75040945 0.47406606 0.66502337
0.75092821 0.18015874 0.92668254
0.51543121 0.04314424 0.93619173
0.50973271 0.51638461 0.07410254
0.87059250 0.68920947 0.29831969
0.61026117 0.77501041 0.07463999
0.87015588 0.94504802 0.36675671
0.90733829 0.89916422 0.18025909
0.67210448 0.87330916 0.23914081
0.77878065 0.67539498 0.47408499
0.54130439 0.66558435 0.39259375
0.54861883 0.59710078 0.58019320
0.85519766 0.77423373 0.87314716
0.58296278 0.85648058 0.51195719
0.95598161 0.02380779 0.86196833
0.95501497 0.84702969 0.70668681
0.73582248 0.98049152 0.77142565
0.76711774 0.58672120 0.01343301
0.53851223 0.66671065 0.91811730
0.72702856 0.81690182 0.65323288
0.56669350 0.89154683 0.43965406
0.86863023 0.24468111 0.08683914
0.72366242 0.45042265 0.33817820
0.32967607 0.10332664 0.67862529
0.30903320 0.72977904 0.71807694
0.34773038 0.69046318 0.18720513
0.27588205 0.14865875 0.19237777
0.99848156 0.50001396 0.72707717
0.93067985 0.36438620 0.54593078
position of ions in cartesian coordinates (Angst):
1.18908656 1.95357837 0.45547312
3.80446858 0.96614690 5.77653352
0.91825626 4.39687112 2.48867999
3.33239326 3.74014589 4.28845347
1.27569402 1.10573385 7.05416530
3.54978526 1.14396607 12.68971597
1.48938143 3.65792332 8.67691781
3.51205674 3.75549002 11.05529611
1.33629654 6.58903888 0.27030808
3.77290607 6.50760076 5.21120618
0.57895317 9.12350386 1.97442413
3.04069339 0.07549640 2.97650062
1.41537910 6.25585817 7.11133782
3.79403852 6.27928972 12.54605722
0.75746464 8.66246721 9.12286607
3.29475716 9.76488315 10.52508975
6.15914133 1.38127422 14.04047787
8.66443189 1.23474626 5.37689276
5.38487374 3.75569033 1.90023157
8.25559008 3.10617134 2.77653384
6.29141673 1.91909441 7.43763157
8.81122765 1.98506492 12.45650822
5.81897325 4.53300756 9.00060718
8.52216607 4.42438468 10.78698354
5.90454177 6.40125646 0.67704058
8.45170569 6.04446224 5.92682669
5.91677095 9.05589715 2.35011454
8.09666264 8.56152778 4.29439105
5.98191754 6.98534104 7.23530815
8.44463573 6.27320896 13.18025699
6.32412483 9.45772174 9.92524385
8.67713724 9.10383641 11.75612576
0.48353789 0.81563885 1.30715886
3.26454643 2.37457320 5.17420517
1.33734746 3.21280642 1.46878524
3.72639457 4.83304136 5.44631802
4.28827295 3.48497369 3.00634245
1.94292149 4.34635512 3.72799829
2.72451500 0.30653245 6.90820878
0.47601572 1.20011739 5.66467045
0.42561339 0.21629889 8.10960996
3.86240223 2.38485307 11.76584951
2.00572335 2.33520344 7.88022371
3.40959741 4.70092691 12.36073702
4.72886660 4.14269271 10.13889086
2.13221171 3.55935200 10.13115698
2.71889548 1.53359206 14.01749423
0.20378466 2.59247550 13.13271245
1.13093074 5.80828366 1.69741716
3.60598232 7.20531814 3.74913161
0.69148813 8.09321784 0.74639331
3.89741854 9.81590306 4.77161608
4.34255840 9.45333741 2.48211296
1.72948712 9.11146002 3.18185005
2.52709105 6.99598050 6.10358192
0.21710702 5.61747516 6.26581136
1.90625255 5.10918832 8.12671857
3.58703469 6.99144863 11.18659862
0.83802013 7.48004531 8.07725634
2.92406249 9.86816703 12.13966558
4.77934022 9.19551759 10.19492629
2.08348676 8.78229748 10.01826500
2.83788134 6.88132873 13.75888073
0.38109785 6.01886090 13.13300172
6.65322343 0.40563589 1.18904513
8.46400100 2.03982708 3.94095063
5.40160871 2.71446803 0.71930937
7.84663909 4.49288000 5.77799865
9.18714757 4.32505351 3.25832198
6.73163249 3.64428424 2.87290657
7.69432930 1.82308840 6.49291649
5.20294217 1.16611421 6.37753519
6.29864175 0.97858705 8.80659108
8.59006208 2.80285758 11.06964651
6.03938661 3.40678309 7.82153352
7.88800014 5.14292149 12.15636923
9.56706799 3.74121033 8.72755793
7.30877124 4.82347912 9.61065996
7.31382381 1.91892335 13.16860585
5.02015107 0.52141066 13.20786732
4.96464933 5.19733891 1.31456410
8.47931943 6.97187217 4.58068019
5.94376749 7.77183992 1.43085809
8.47506687 9.50021390 5.62548379
8.83721281 9.05360440 3.00923548
6.54610346 8.75471587 3.77713693
7.58509853 6.81841941 7.01552525
5.27214837 6.67768268 5.82562707
5.34338890 6.00221607 8.42678974
8.32937813 7.80931882 12.64480348
5.67788905 8.57196747 7.56856375
9.31098469 0.41152753 12.25055743
9.30156989 8.54715432 10.36192559
7.16669837 9.82573309 11.26965339
7.47150516 5.93991681 0.54133471
5.24495354 6.68829903 13.17398526
7.08104813 8.20737419 9.55897674
5.51943097 8.91552379 6.56636097
8.46020748 2.57828903 1.47034616
7.04826290 4.58488319 5.02688394
3.21094968 1.08194173 9.59015928
3.00989409 7.26929138 10.35301386
3.38679344 6.88787131 2.92385424
2.68701146 1.52003655 2.79576997
9.72492192 5.12565196 10.53640296
9.06455286 3.77275935 7.94335737
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 24417
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 24460
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 24464
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 24462
maximum and minimum number of plane-waves per node : 24464 24417
maximum number of plane-waves: 24464
maximum index in each direction:
IXMAX= 15 IYMAX= 16 IZMAX= 22
IXMIN= -16 IYMIN= -16 IZMIN= -22
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 90 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 207780. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 10642. kBytes
fftplans : 11625. kBytes
grid : 27353. kBytes
one-center: 325. kBytes
wavefun : 127835. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 33 NGZ = 45
(NGX = 96 NGY = 96 NGZ =140)
gives a total of 46035 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 522.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1291
Maximum index for augmentation-charges 995 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.161
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 2x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2560
total energy-change (2. order) : 0.3202771E+04 (-0.2370928E+05)
number of electron 522.0000000 magnetization
augmentation part 522.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 688.71346237
Ewald energy TEWEN = -18681.47242259
-Hartree energ DENC = -11218.78804436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1529.66917287
PAW double counting = 25020.46838302 -24572.68706508
entropy T*S EENTRO = 0.01281059
eigenvalues EBANDS = -650.87969327
atomic energy EATOM = 31087.73475223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3202.77135578 eV
energy without entropy = 3202.75854519 energy(sigma->0) = 3202.76708558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2992
total energy-change (2. order) :-0.3788939E+04 (-0.3711062E+04)
number of electron 522.0000000 magnetization
augmentation part 522.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 688.71346237
Ewald energy TEWEN = -18681.47242259
-Hartree energ DENC = -11218.78804436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1529.66917287
PAW double counting = 25020.46838302 -24572.68706508
entropy T*S EENTRO = 0.02128022
eigenvalues EBANDS = -4439.82759136
atomic energy EATOM = 31087.73475223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -586.16807268 eV
energy without entropy = -586.18935290 energy(sigma->0) = -586.17516609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) :-0.2863469E+03 (-0.2848744E+03)
number of electron 522.0000000 magnetization
augmentation part 522.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 688.71346237
Ewald energy TEWEN = -18681.47242259
-Hartree energ DENC = -11218.78804436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1529.66917287
PAW double counting = 25020.46838302 -24572.68706508
entropy T*S EENTRO = 0.01373373
eigenvalues EBANDS = -4726.16693550
atomic energy EATOM = 31087.73475223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -872.51496331 eV
energy without entropy = -872.52869704 energy(sigma->0) = -872.51954122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2992
total energy-change (2. order) :-0.5463854E+01 (-0.5444730E+01)
number of electron 522.0000000 magnetization
augmentation part 522.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 688.71346237
Ewald energy TEWEN = -18681.47242259
-Hartree energ DENC = -11218.78804436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1529.66917287
PAW double counting = 25020.46838302 -24572.68706508
entropy T*S EENTRO = 0.01375107
eigenvalues EBANDS = -4731.63080730
atomic energy EATOM = 31087.73475223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -877.97881778 eV
energy without entropy = -877.99256884 energy(sigma->0) = -877.98340147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.1400968E+00 (-0.1398876E+00)
number of electron 521.9999882 magnetization
augmentation part 46.8483748 magnetization
Broyden mixing:
rms(total) = 0.80337E+01 rms(broyden)= 0.80294E+01
rms(prec ) = 0.88480E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 688.71346237
Ewald energy TEWEN = -18681.47242259
-Hartree energ DENC = -11218.78804436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1529.66917287
PAW double counting = 25020.46838302 -24572.68706508
entropy T*S EENTRO = 0.01375110
eigenvalues EBANDS = -4731.77090418
atomic energy EATOM = 31087.73475223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -878.11891462 eV
energy without entropy = -878.13266572 energy(sigma->0) = -878.12349832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2832
total energy-change (2. order) : 0.1001515E+03 (-0.4320487E+02)
number of electron 521.9999892 magnetization
augmentation part 37.8508943 magnetization
Broyden mixing:
rms(total) = 0.37975E+01 rms(broyden)= 0.37955E+01
rms(prec ) = 0.38857E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1476
1.1476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 688.71346237
Ewald energy TEWEN = -18681.47242259
-Hartree energ DENC = -12373.43170230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1606.08596307
PAW double counting = 43705.47029452 -43278.63953085
entropy T*S EENTRO = 0.06935564
eigenvalues EBANDS = -3532.49758051
atomic energy EATOM = 31087.73475223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -777.96740843 eV
energy without entropy = -778.03676407 energy(sigma->0) = -777.99052697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) : 0.5458747E+00 (-0.1310542E+01)
number of electron 521.9999887 magnetization
augmentation part 37.2319161 magnetization
Broyden mixing:
rms(total) = 0.14394E+01 rms(broyden)= 0.14392E+01
rms(prec ) = 0.15110E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
1.2208 1.3001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 688.71346237
Ewald energy TEWEN = -18681.47242259
-Hartree energ DENC = -12517.13944696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1616.06764838
PAW double counting = 63710.88496908 -63283.86618821
entropy T*S EENTRO = 0.06025370
eigenvalues EBANDS = -3398.40456174
atomic energy EATOM = 31087.73475223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -777.42153372 eV
energy without entropy = -777.48178743 energy(sigma->0) = -777.44161829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2984
total energy-change (2. order) : 0.2582843E+00 (-0.1574827E+00)
number of electron 521.9999891 magnetization
augmentation part 37.3958508 magnetization
Broyden mixing:
rms(total) = 0.60750E+00 rms(broyden)= 0.60740E+00
rms(prec ) = 0.64996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4818
1.0613 1.0613 2.3228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 688.71346237
Ewald energy TEWEN = -18681.47242259
-Hartree energ DENC = -12570.65030930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1619.90734419
PAW double counting = 73706.91341177 -73280.07553801
entropy T*S EENTRO = 0.05578172
eigenvalues EBANDS = -3348.28973182
atomic energy EATOM = 31087.73475223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -777.16324943 eV
energy without entropy = -777.21903115 energy(sigma->0) = -777.18184334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3248
total energy-change (2. order) :-0.4913622E-01 (-0.1328143E+00)
number of electron 521.9999888 magnetization
augmentation part 37.3689186 magnetization
Broyden mixing:
rms(total) = 0.12719E+00 rms(broyden)= 0.12701E+00
rms(prec ) = 0.14700E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3778
2.4932 1.1113 1.1113 0.7952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 688.71346237
Ewald energy TEWEN = -18681.47242259
-Hartree energ DENC = -12631.99597511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1624.36365436
PAW double counting = 80603.63194570 -80177.25616126
entropy T*S EENTRO = 0.02241547
eigenvalues EBANDS = -3290.95405682
atomic energy EATOM = 31087.73475223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -777.21238566 eV
energy without entropy = -777.23480112 energy(sigma->0) = -777.21985748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2960
total energy-change (2. order) :-0.1067308E-01 (-0.1361041E-01)
number of electron 521.9999888 magnetization
augmentation part 37.3345890 magnetization
Broyden mixing:
rms(total) = 0.95627E-01 rms(broyden)= 0.95582E-01
rms(prec ) = 0.10688E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3037
2.4901 1.2354 1.0678 0.8625 0.8625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 688.71346237
Ewald energy TEWEN = -18681.47242259
-Hartree energ DENC = -12647.63596962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1625.41137122
PAW double counting = 81387.15556155 -80960.85683488
entropy T*S EENTRO = 0.02757118
eigenvalues EBANDS = -3276.30055020
atomic energy EATOM = 31087.73475223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -777.22305874 eV
energy without entropy = -777.25062992 energy(sigma->0) = -777.23224913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) : 0.4858287E-02 (-0.5624353E-02)
number of electron 521.9999888 magnetization
augmentation part 37.3295633 magnetization
Broyden mixing:
rms(total) = 0.60709E-01 rms(broyden)= 0.60653E-01
rms(prec ) = 0.71859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3368
2.4956 1.5018 0.8516 1.0352 1.0682 1.0682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 688.71346237
Ewald energy TEWEN = -18681.47242259
-Hartree energ DENC = -12650.03910561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1625.52220579
PAW double counting = 81072.14202740 -80645.79659313
entropy T*S EENTRO = 0.03886672
eigenvalues EBANDS = -3274.06139365
atomic energy EATOM = 31087.73475223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -777.21820045 eV
energy without entropy = -777.25706717 energy(sigma->0) = -777.23115603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3080
total energy-change (2. order) : 0.3969262E-02 (-0.2156919E-02)
number of electron 521.9999888 magnetization
augmentation part 37.3267947 magnetization
Broyden mixing:
rms(total) = 0.32281E-01 rms(broyden)= 0.32202E-01
rms(prec ) = 0.36815E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3263
2.4856 2.0081 1.0278 1.0278 1.0163 1.0163 0.7025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 688.71346237
Ewald energy TEWEN = -18681.47242259
-Hartree energ DENC = -12651.92343446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1625.60032877
PAW double counting = 80859.54507791 -80433.16141094
entropy T*S EENTRO = 0.03946804
eigenvalues EBANDS = -3272.29005252
atomic energy EATOM = 31087.73475223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -777.21423119 eV
energy without entropy = -777.25369923 energy(sigma->0) = -777.22738720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3160
total energy-change (2. order) :-0.5768504E-03 (-0.6397331E-03)
number of electron 521.9999888 magnetization
augmentation part 37.3267576 magnetization
Broyden mixing:
rms(total) = 0.16104E-01 rms(broyden)= 0.16084E-01
rms(prec ) = 0.20843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3420
2.5424 2.3308 1.0389 1.0389 1.0909 1.0909 0.9690 0.6340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 688.71346237
Ewald energy TEWEN = -18681.47242259
-Hartree energ DENC = -12653.24022490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1625.66831923
PAW double counting = 80686.71708208 -80260.30280734
entropy T*S EENTRO = 0.03963751
eigenvalues EBANDS = -3271.07260662
atomic energy EATOM = 31087.73475223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -777.21480804 eV
energy without entropy = -777.25444555 energy(sigma->0) = -777.22802054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) : 0.7083714E-04 (-0.4642305E-03)
number of electron 521.9999888 magnetization
augmentation part 37.3272219 magnetization
Broyden mixing:
rms(total) = 0.14620E-01 rms(broyden)= 0.14549E-01
rms(prec ) = 0.18662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3389
2.4789 2.3168 1.3337 1.3337 1.0306 1.0306 0.9605 0.9605 0.6052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 688.71346237
Ewald energy TEWEN = -18681.47242259
-Hartree energ DENC = -12653.80988658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1625.69086595
PAW double counting = 80603.16658698 -80176.72952763
entropy T*S EENTRO = 0.03891733
eigenvalues EBANDS = -3270.54748526
atomic energy EATOM = 31087.73475223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -777.21473720 eV
energy without entropy = -777.25365454 energy(sigma->0) = -777.22770965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3984
total energy-change (2. order) :-0.3144408E-03 (-0.1039341E-02)
number of electron 521.9999888 magnetization
augmentation part 37.3305160 magnetization
Broyden mixing:
rms(total) = 0.18265E-01 rms(broyden)= 0.18157E-01
rms(prec ) = 0.25172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2874
2.6543 2.3295 1.4311 1.1052 1.1052 1.0699 1.0699 0.8255 0.8255 0.4580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 688.71346237
Ewald energy TEWEN = -18681.47242259
-Hartree energ DENC = -12653.96804641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1625.70266078
PAW double counting = 80597.39617973 -80170.95736224
entropy T*S EENTRO = 0.03980454
eigenvalues EBANDS = -3270.40408006
atomic energy EATOM = 31087.73475223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -777.21505164 eV
energy without entropy = -777.25485619 energy(sigma->0) = -777.22831983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) : 0.6567666E-03 (-0.3603857E-03)
number of electron 521.9999888 magnetization
augmentation part 37.3290256 magnetization
Broyden mixing:
rms(total) = 0.32988E-02 rms(broyden)= 0.31405E-02
rms(prec ) = 0.44690E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3416
2.8687 2.4917 1.7285 1.1217 1.1217 1.1297 1.1297 1.0680 0.7998 0.8426
0.4558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 688.71346237
Ewald energy TEWEN = -18681.47242259
-Hartree energ DENC = -12654.24291034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1625.71407737
PAW double counting = 80587.24218494 -80160.79926688
entropy T*S EENTRO = 0.03900733
eigenvalues EBANDS = -3270.14327931
atomic energy EATOM = 31087.73475223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -777.21439488 eV
energy without entropy = -777.25340221 energy(sigma->0) = -777.22739732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3016
total energy-change (2. order) :-0.2729583E-05 (-0.4964038E-04)
number of electron 521.9999888 magnetization
augmentation part 37.3281989 magnetization
Broyden mixing:
rms(total) = 0.47304E-02 rms(broyden)= 0.47007E-02
rms(prec ) = 0.62421E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3378
3.0023 2.5465 1.9185 1.0690 1.0690 1.1873 1.1873 1.0825 0.8977 0.8125
0.8125 0.4679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 688.71346237
Ewald energy TEWEN = -18681.47242259
-Hartree energ DENC = -12654.46835991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1625.72397419
PAW double counting = 80582.64829459 -80156.20368953
entropy T*S EENTRO = 0.03886405
eigenvalues EBANDS = -3269.92927302
atomic energy EATOM = 31087.73475223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -777.21439761 eV
energy without entropy = -777.25326166 energy(sigma->0) = -777.22735229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3064
total energy-change (2. order) : 0.2891477E-04 (-0.2658545E-04)
number of electron 521.9999888 magnetization
augmentation part 37.3283974 magnetization
Broyden mixing:
rms(total) = 0.15506E-02 rms(broyden)= 0.15338E-02
rms(prec ) = 0.18218E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3268
3.3443 2.5803 2.1775 1.0692 1.0692 1.1301 1.1301 1.0638 0.9619 0.9619
0.7483 0.5244 0.4877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 688.71346237
Ewald energy TEWEN = -18681.47242259
-Hartree energ DENC = -12654.47813006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1625.72448101
PAW double counting = 80586.71669309 -80160.27252503
entropy T*S EENTRO = 0.03893634
eigenvalues EBANDS = -3269.91961605
atomic energy EATOM = 31087.73475223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -777.21436869 eV
energy without entropy = -777.25330503 energy(sigma->0) = -777.22734747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2776
total energy-change (2. order) :-0.2766224E-05 (-0.8010913E-05)
number of electron 521.9999888 magnetization
augmentation part 37.3283974 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 688.71346237
Ewald energy TEWEN = -18681.47242259
-Hartree energ DENC = -12654.47256245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1625.72377118
PAW double counting = 80590.73955577 -80164.29532303
entropy T*S EENTRO = 0.03896971
eigenvalues EBANDS = -3269.92457464
atomic energy EATOM = 31087.73475223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -777.21437146 eV
energy without entropy = -777.25334117 energy(sigma->0) = -777.22736136
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -87.8475 2 -86.9343 3 -87.2937 4 -87.1822 5 -87.2641
6 -86.9642 7 -87.4423 8 -87.4178 9 -87.4960 10 -87.3230
11 -87.7443 12 -86.5196 13 -87.6029 14 -86.9512 15 -87.0999
16 -86.5645 17 -86.8236 18 -87.3947 19 -87.1239 20 -86.6790
21 -87.6974 22 -87.5981 23 -87.5169 24 -86.9706 25 -87.2752
26 -87.1153 27 -86.9954 28 -87.2866 29 -87.1949 30 -87.6555
31 -86.0670 32 -87.2467 33 -73.8757 34 -72.9710 35 -73.2530
36 -72.7427 37 -73.1683 38 -73.2028 39 -72.5362 40 -73.5237
41 -73.0934 42 -73.2836 43 -73.0916 44 -73.1986 45 -73.6052
46 -73.4980 47 -73.6423 48 -73.4157 49 -73.3678 50 -73.3232
51 -73.3232 52 -72.2487 53 -72.3925 54 -73.4366 55 -73.2143
56 -73.4236 57 -73.5122 58 -72.7156 59 -73.2080 60 -72.9300
61 -72.5747 62 -73.3564 63 -73.2228 64 -73.5503 65 -72.9570
66 -73.0841 67 -73.1213 68 -72.8879 69 -73.3318 70 -73.0974
71 -73.0674 72 -73.3503 73 -72.7246 74 -73.1897 75 -73.8078
76 -72.9287 77 -73.3691 78 -72.5105 79 -73.2512 80 -72.3610
81 -73.4653 82 -73.2352 83 -73.3129 84 -73.2231 85 -72.9201
86 -73.1196 87 -73.2213 88 -73.3320 89 -73.0631 90 -73.1935
91 -73.0243 92 -73.5343 93 -73.1499 94 -71.9389 95 -73.2256
96 -72.7611 97 -32.4853 98 -36.4829 99 -33.7735 100 -36.1456
101 -33.6240 102 -36.4252 103 -38.4765 104 -32.9317 105 -33.5870
106 -38.1270
E-fermi : 1.1494 XC(G=0): -8.7890 alpha+bet : -9.4680
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.0378 2.00000
2 -18.8824 2.00000
3 -18.7235 2.00000
4 -18.6967 2.00000
5 -18.6256 2.00000
6 -18.5715 2.00000
7 -18.5637 2.00000
8 -18.5397 2.00000
9 -18.4997 2.00000
10 -18.4165 2.00000
11 -18.3607 2.00000
12 -18.2554 2.00000
13 -18.1591 2.00000
14 -18.1276 2.00000
15 -18.0843 2.00000
16 -18.0398 2.00000
17 -17.9958 2.00000
18 -17.9780 2.00000
19 -17.8864 2.00000
20 -17.8542 2.00000
21 -17.7738 2.00000
22 -17.7113 2.00000
23 -17.6626 2.00000
24 -17.6092 2.00000
25 -17.5556 2.00000
26 -17.5058 2.00000
27 -17.4780 2.00000
28 -17.4579 2.00000
29 -17.3883 2.00000
30 -17.3232 2.00000
31 -17.2830 2.00000
32 -17.2476 2.00000
33 -17.1638 2.00000
34 -17.1245 2.00000
35 -17.0867 2.00000
36 -17.0729 2.00000
37 -17.0694 2.00000
38 -17.0336 2.00000
39 -17.0105 2.00000
40 -16.9985 2.00000
41 -16.9723 2.00000
42 -16.9510 2.00000
43 -16.9130 2.00000
44 -16.9003 2.00000
45 -16.8882 2.00000
46 -16.8787 2.00000
47 -16.8613 2.00000
48 -16.8496 2.00000
49 -16.8293 2.00000
50 -16.7950 2.00000
51 -16.7543 2.00000
52 -16.7146 2.00000
53 -16.7030 2.00000
54 -16.6803 2.00000
55 -16.6270 2.00000
56 -16.5636 2.00000
57 -16.5440 2.00000
58 -16.4499 2.00000
59 -16.3932 2.00000
60 -16.3028 2.00000
61 -16.2294 2.00000
62 -16.1852 2.00000
63 -15.7965 2.00000
64 -15.7746 2.00000
65 -8.7758 2.00000
66 -8.4113 2.00000
67 -8.1588 2.00000
68 -8.1349 2.00000
69 -8.0399 2.00000
70 -7.9382 2.00000
71 -7.8817 2.00000
72 -7.8106 2.00000
73 -7.6962 2.00000
74 -7.5254 2.00000
75 -7.3575 2.00000
76 -7.1832 2.00000
77 -7.0592 2.00000
78 -7.0237 2.00000
79 -6.9074 2.00000
80 -6.8887 2.00000
81 -6.8133 2.00000
82 -6.7070 2.00000
83 -6.6339 2.00000
84 -6.5770 2.00000
85 -6.5132 2.00000
86 -6.1695 2.00000
87 -6.0892 2.00000
88 -5.9385 2.00000
89 -5.8953 2.00000
90 -5.8698 2.00000
91 -5.7625 2.00000
92 -5.6708 2.00000
93 -5.5954 2.00000
94 -5.5561 2.00000
95 -5.5007 2.00000
96 -5.3828 2.00000
97 -5.3178 2.00000
98 -5.2817 2.00000
99 -5.2103 2.00000
100 -5.1210 2.00000
101 -5.0910 2.00000
102 -5.0195 2.00000
103 -4.9848 2.00000
104 -4.9347 2.00000
105 -4.9114 2.00000
106 -4.8924 2.00000
107 -4.8282 2.00000
108 -4.8037 2.00000
109 -4.7949 2.00000
110 -4.7575 2.00000
111 -4.6977 2.00000
112 -4.6930 2.00000
113 -4.6375 2.00000
114 -4.6262 2.00000
115 -4.5765 2.00000
116 -4.5005 2.00000
117 -4.4371 2.00000
118 -4.3977 2.00000
119 -4.3498 2.00000
120 -4.3203 2.00000
121 -4.2420 2.00000
122 -4.2301 2.00000
123 -4.1351 2.00000
124 -4.0685 2.00000
125 -4.0142 2.00000
126 -3.9114 2.00000
127 -3.8329 2.00000
128 -3.7019 2.00000
129 -3.6657 2.00000
130 -3.6037 2.00000
131 -3.5000 2.00000
132 -3.3472 2.00000
133 -3.1595 2.00000
134 -2.9089 2.00000
135 -2.8729 2.00000
136 -2.8463 2.00000
137 -2.8279 2.00000
138 -2.8136 2.00000
139 -2.7235 2.00000
140 -2.6896 2.00000
141 -2.6477 2.00000
142 -2.6322 2.00000
143 -2.6022 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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26.386 36.822 -0.008 -0.008 -0.002 -0.014 -0.015 -0.005
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 688.71346 688.71346 688.71346
Ewald -6295.86014 -6311.43960 -6074.35935 96.87397 -146.32222 276.68540
Hartree 4199.56826 4251.52451 4203.42867 4.35365 -110.06753 45.28119
E(xc) -2425.33644 -2426.15207 -2424.30962 -0.53256 0.02433 0.85352
Local -5567.80312 -5634.55098 -5733.87771 -90.90305 250.79474 -272.75074
n-local -581.81797 -572.37842 -576.59631 9.90341 -2.64158 7.49297
augment 285.21947 286.62633 281.35221 -0.96663 0.61396 -3.78067
Kinetic 9684.30374 9722.91396 9624.45604 -12.81108 13.02939 -61.65241
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.0127452 5.2571908 -11.1926156 5.9176966 5.4310847 -7.8707342
in kB -15.4896601 6.2578724 -13.3230774 7.0441023 6.4648662 -9.3688915
external PRESSURE = -7.5182884 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1345.98
direct lattice vectors reciprocal lattice vectors
9.739711090 0.184352860 0.197977250 0.102672450 0.000000000 0.000000000
0.000000000 9.882882120 0.343648390 -0.001915227 0.101185058 0.000000000
0.000000000 0.000000000 13.983243810 -0.001406587 -0.002486696 0.071514165
length of vectors
9.743467200 9.888855000 13.983243810 0.102672450 0.101203182 0.071571209
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.415E+02 0.106E+02 0.215E+03 -.462E-12 0.419E-12 -.512E-12 -.415E+02 -.105E+02 -.215E+03 -.726E-02 0.122E-01 0.679E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18909 1.95358 0.45547 -0.020655 2.649940 -1.341276
3.80447 0.96615 5.77653 -3.445451 -1.861269 -2.159478
0.91826 4.39687 2.48868 1.295809 0.245893 -0.616222
3.33239 3.74015 4.28845 0.154233 -0.426773 0.926604
1.27569 1.10573 7.05417 2.044368 -0.885697 1.181434
3.54979 1.14397 12.68972 2.528977 -1.355041 1.385049
1.48938 3.65792 8.67692 -1.108751 -0.647173 -1.137330
3.51206 3.75549 11.05530 -1.545814 -0.273822 -0.054521
1.33630 6.58904 0.27031 -0.220648 2.024208 2.213305
3.77291 6.50760 5.21121 0.063949 -1.766533 -0.233646
0.57895 9.12350 1.97442 -2.066373 -0.983242 2.557479
3.04069 0.07550 2.97650 4.047725 1.382082 1.790334
1.41538 6.25586 7.11134 0.361901 2.258778 0.163503
3.79404 6.27929 12.54606 -0.046205 0.354635 1.467925
0.75746 8.66247 9.12287 -0.579272 0.538907 0.199951
3.29476 9.76488 10.52509 0.503692 -2.527563 1.272136
6.15914 1.38127 14.04048 -3.373947 0.016861 0.080222
8.66443 1.23475 5.37689 -0.077583 0.525344 -1.080027
5.38487 3.75569 1.90023 0.965371 -0.089324 1.395428
8.25559 3.10617 2.77653 -1.139314 -0.036420 0.864149
6.29142 1.91909 7.43763 1.066049 -4.329715 -1.252617
8.81123 1.98506 12.45651 -1.199287 -0.572343 0.032424
5.81897 4.53301 9.00061 1.171915 1.158708 0.636567
8.52217 4.42438 10.78698 -2.962657 0.311087 -1.427233
5.90454 6.40126 0.67704 -0.471959 -0.806432 -1.762397
8.45171 6.04446 5.92683 0.327502 -1.289280 -0.758898
5.91677 9.05590 2.35011 -1.677503 1.663495 -0.623187
8.09666 8.56153 4.29439 -0.406278 -0.561631 1.148808
5.98192 6.98534 7.23531 -0.232273 -0.218629 1.656866
8.44464 6.27321 13.18026 -0.161294 -0.024416 0.062015
6.32412 9.45772 9.92524 1.108707 -0.933493 0.366217
8.67714 9.10384 11.75613 -4.003653 -0.096681 -1.829473
0.48354 0.81564 1.30716 -0.498281 -0.657179 -0.983554
3.26455 2.37457 5.17421 -0.678718 0.433244 -0.197834
1.33735 3.21281 1.46879 0.030980 -0.279459 -0.642667
3.72639 4.83304 5.44632 0.298266 0.535645 -1.540603
4.28827 3.48497 3.00634 -1.496367 -0.355297 1.383627
1.94292 4.34636 3.72800 -0.356346 -0.055722 0.205558
2.72451 0.30653 6.90821 0.671476 0.279073 -2.151827
0.47602 1.20012 5.66467 0.249837 1.033347 -0.033325
0.42561 0.21630 8.10961 -0.580121 0.227169 -0.174302
3.86240 2.38485 11.76585 0.241674 -0.291993 -0.455398
2.00572 2.33520 7.88022 -0.893198 1.266454 -0.628993
3.40960 4.70093 12.36074 -0.204141 0.653717 0.249255
4.72887 4.14269 10.13889 1.303661 0.277853 -1.540733
2.13221 3.55935 10.13116 0.729838 0.252611 1.807098
2.71890 1.53359 14.01749 -1.621771 0.054902 -0.011984
0.20378 2.59248 13.13271 1.312498 -1.521248 1.650780
1.13093 5.80828 1.69742 0.347753 -0.281732 0.006713
3.60598 7.20532 3.74913 1.386271 0.416171 3.757879
0.69149 8.09322 0.74639 0.685515 0.072903 -0.084973
3.89742 9.81590 4.77162 -1.213377 1.188097 2.099493
4.34256 9.45334 2.48211 -0.208917 0.288847 -1.439016
1.72949 9.11146 3.18185 -2.069204 -1.795148 -1.264471
2.52709 6.99598 6.10358 -1.125749 -0.230261 1.602455
0.21711 5.61748 6.26581 -0.124553 -0.101888 -0.351585
1.90625 5.10919 8.12672 1.168831 0.309390 -0.389551
3.58703 6.99145 11.18660 -1.265712 1.238430 -3.698893
0.83802 7.48005 8.07726 0.406532 -1.340110 -1.260053
2.92406 9.86817 12.13967 -0.541770 -0.634958 -0.733221
4.77934 9.19552 10.19493 -1.774399 -0.603839 0.770398
2.08349 8.78230 10.01826 1.141117 -0.573145 -0.191272
2.83788 6.88133 13.75888 -0.714179 -0.596332 0.213403
0.38110 6.01886 13.13300 -1.821619 -1.268464 -0.628367
6.65322 0.40564 1.18905 0.880184 -1.359654 1.978553
8.46400 2.03983 3.94095 0.270697 -2.247973 1.792279
5.40161 2.71447 0.71931 0.406539 -1.255634 -1.068880
7.84664 4.49288 5.77800 -2.492292 1.635715 -2.981429
9.18715 4.32505 3.25832 0.336427 1.239342 -0.474738
6.73163 3.64428 2.87291 -0.780078 0.766338 -0.805737
7.69433 1.82309 6.49292 -1.627097 0.426730 1.894696
5.20294 1.16611 6.37754 3.410264 1.462741 2.062243
6.29864 0.97859 8.80659 0.705813 2.372137 -2.521409
8.59006 2.80286 11.06965 0.315477 0.287102 0.108799
6.03939 3.40678 7.82153 -1.156178 1.853446 0.622212
7.88800 5.14292 12.15637 0.693215 -0.106518 -0.218257
9.56707 3.74121 8.72756 1.643071 -0.325154 2.539112
7.30877 4.82348 9.61066 0.822268 -0.928605 1.416441
7.31382 1.91892 13.16861 3.145507 1.044978 -1.590445
5.02015 0.52141 13.20787 -0.617872 1.303072 -0.054784
4.96465 5.19734 1.31456 1.095123 1.519150 -0.070517
8.47932 6.97187 4.58068 -0.406482 0.709753 0.000393
5.94377 7.77184 1.43086 0.017421 -0.267668 0.314731
8.47507 9.50021 5.62548 -0.800337 -0.925054 -1.330880
8.83721 9.05360 3.00924 3.515202 0.520111 -2.829516
6.54610 8.75472 3.77714 0.553745 -0.259254 1.828196
7.58510 6.81842 7.01553 -0.713113 0.481921 1.217689
5.27215 6.67768 5.82563 -0.230803 0.768189 -0.879720
5.34339 6.00222 8.42679 0.494880 0.088501 -1.148816
8.32938 7.80932 12.64480 -0.446149 -0.426556 0.660050
5.67789 8.57197 7.56856 -0.596436 0.225609 -3.150925
9.31098 0.41153 12.25056 1.090443 1.452468 0.529634
9.30157 8.54715 10.36193 0.273605 -0.012816 0.764966
7.16670 9.82573 11.26965 1.970493 -0.839158 1.319923
7.47151 5.93992 0.54133 1.336401 0.342117 -0.941951
5.24495 6.68830 13.17399 0.488568 -0.766259 -0.118986
7.08105 8.20737 9.55898 -0.588380 0.408656 -0.445192
5.51943 8.91552 6.56636 0.437093 -0.359216 2.983803
8.46021 2.57829 1.47035 0.192245 -0.120457 -0.699545
7.04826 4.58488 5.02688 2.587749 -0.712826 2.499193
3.21095 1.08194 9.59016 -0.401575 2.784038 -1.333233
3.00989 7.26929 10.35301 1.325635 -0.772720 2.653542
3.38679 6.88787 2.92385 -0.850713 -1.524104 -2.968421
2.68701 1.52004 2.79577 0.136732 -0.617551 -0.171995
9.72492 5.12565 10.53640 0.885814 0.604250 0.115200
9.06455 3.77276 7.94336 -1.010213 0.145274 -1.964423
-----------------------------------------------------------------------------------
total drift: 0.045162 0.071576 0.004676
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -777.2143714589 eV
energy without entropy= -777.2533411676 energy(sigma->0) = -777.22736136
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 2536
total energy-change (2. order) : 0.3521864E+02 (-0.4377954E+03)
number of electron 521.9999943 magnetization
augmentation part 37.9164931 magnetization
free energy = -0.741995724991E+03 energy without entropy= -0.742007689911E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 2968
total energy-change (2. order) :-0.1556009E+02 (-0.2145498E+02)
number of electron 521.9999934 magnetization
augmentation part 38.4452244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8916
0.8916
free energy = -0.757555813699E+03 energy without entropy= -0.757568176939E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) : 0.3586773E+01 (-0.8569666E+00)
number of electron 521.9999933 magnetization
augmentation part 37.9151419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2455
1.0509 1.4401
free energy = -0.753969040950E+03 energy without entropy= -0.753985485694E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 2936
total energy-change (2. order) : 0.1148525E+01 (-0.4018781E+00)
number of electron 521.9999932 magnetization
augmentation part 37.7068304 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2323
1.5841 1.2416 0.8713
free energy = -0.752820516354E+03 energy without entropy= -0.752859392235E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) : 0.7886973E-01 (-0.1001958E+00)
number of electron 521.9999931 magnetization
augmentation part 37.7125513 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1772
1.9670 0.9890 0.9890 0.7638
free energy = -0.752741646626E+03 energy without entropy= -0.752796735707E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) : 0.2797436E-01 (-0.1674796E-01)
number of electron 521.9999932 magnetization
augmentation part 37.6866277 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2608
2.1680 1.2273 0.9574 0.9756 0.9756
free energy = -0.752713672267E+03 energy without entropy= -0.752767129328E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 3392
total energy-change (2. order) :-0.7482295E-03 (-0.1646875E-01)
number of electron 521.9999931 magnetization
augmentation part 37.7206175 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1769
2.2945 1.0862 1.0862 1.1381 1.0033 0.4529
free energy = -0.752714420497E+03 energy without entropy= -0.752764807720E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) : 0.1958819E-01 (-0.2941702E-02)
number of electron 521.9999930 magnetization
augmentation part 37.7101063 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1237
2.3534 1.1575 1.1575 1.0825 1.0825 0.5162 0.5162
free energy = -0.752694832309E+03 energy without entropy= -0.752752933760E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 3200
total energy-change (2. order) : 0.5479590E-02 (-0.3194430E-02)
number of electron 521.9999932 magnetization
augmentation part 37.7052337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1247
2.5282 1.7302 1.1262 0.9848 0.9848 0.6499 0.6499 0.3436
free energy = -0.752689352719E+03 energy without entropy= -0.752744847577E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 3216
total energy-change (2. order) : 0.2652208E-02 (-0.2505141E-02)
number of electron 521.9999931 magnetization
augmentation part 37.6979925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1307
2.7174 1.9234 1.1839 0.9334 0.9334 0.8034 0.6938 0.6938 0.2939
free energy = -0.752686700511E+03 energy without entropy= -0.752741412163E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 3184
total energy-change (2. order) : 0.7197334E-03 (-0.1255081E-02)
number of electron 521.9999931 magnetization
augmentation part 37.7042176 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1553
2.9075 1.9545 1.4356 0.9836 0.9836 0.9055 0.9055 0.5968 0.5968 0.2832
free energy = -0.752685980778E+03 energy without entropy= -0.752742080725E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.1355411E-03 (-0.4768932E-03)
number of electron 521.9999932 magnetization
augmentation part 37.6974270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1377
3.0131 1.9891 1.6044 1.0011 1.0011 0.8325 0.8325 0.7900 0.5836 0.5836
0.2842
free energy = -0.752685845237E+03 energy without entropy= -0.752740022856E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 3064
total energy-change (2. order) : 0.3560690E-03 (-0.1528793E-03)
number of electron 521.9999931 magnetization
augmentation part 37.7001142 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1801
3.1681 2.3793 1.7998 1.2012 0.9412 0.9412 0.9383 0.7749 0.6042 0.6042
0.5224 0.2860
free energy = -0.752685489168E+03 energy without entropy= -0.752740573986E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) : 0.3646381E-04 (-0.6343555E-04)
number of electron 521.9999931 magnetization
augmentation part 37.7021567 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2277
3.5350 2.6359 1.8251 1.2433 1.0178 1.0178 0.9300 0.9300 0.7932 0.5888
0.5888 0.5678 0.2862
free energy = -0.752685452704E+03 energy without entropy= -0.752740576087E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) : 0.8274801E-06 (-0.1507180E-04)
number of electron 521.9999931 magnetization
augmentation part 37.7008837 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2266
3.7691 2.6982 1.7336 1.4256 1.0555 1.0555 0.9320 0.9320 0.8231 0.5899
0.5899 0.6412 0.6412 0.2862
free energy = -0.752685451877E+03 energy without entropy= -0.752740338656E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.8836294E-05 (-0.2778839E-05)
number of electron 521.9999931 magnetization
augmentation part 37.7008837 magnetization
free energy = -0.752685443040E+03 energy without entropy= -0.752740457294E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
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101 -31.1993 102 -45.5451 103 -36.5486 104 -33.8860 105 -31.5737
106 -36.4591
E-fermi : 1.8022 XC(G=0): -8.8061 alpha+bet : -9.5506
k-point 1 : 0.0000 0.0000 0.0000
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315 10.4282 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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292 9.4051 0.00000
293 9.4674 0.00000
294 9.4828 0.00000
295 9.5471 0.00000
296 9.6086 0.00000
297 9.6606 0.00000
298 9.7000 0.00000
299 9.7399 0.00000
300 9.8037 0.00000
301 9.8551 0.00000
302 9.8996 0.00000
303 9.9201 0.00000
304 9.9690 0.00000
305 10.0120 0.00000
306 10.0317 0.00000
307 10.0511 0.00000
308 10.0991 0.00000
309 10.1144 0.00000
310 10.1592 0.00000
311 10.2393 0.00000
312 10.2779 0.00000
313 10.2840 0.00000
314 10.3337 0.00000
315 10.4179 0.00000
316 10.4443 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
18.755 26.168 0.013 -0.000 0.010 0.024 -0.001 0.020
26.168 36.517 0.018 -0.001 0.015 0.033 -0.001 0.027
0.013 0.018 4.222 0.003 -0.002 7.871 0.006 -0.004
-0.000 -0.001 0.003 4.226 0.002 0.006 7.877 0.005
0.010 0.015 -0.002 0.002 4.225 -0.004 0.005 7.876
0.024 0.033 7.871 0.006 -0.004 14.682 0.010 -0.008
-0.001 -0.001 0.006 7.877 0.005 0.010 14.693 0.008
0.020 0.027 -0.004 0.005 7.876 -0.008 0.008 14.691
total augmentation occupancy for first ion, spin component: 1
15.792 -8.563 1.662 -0.241 0.264 -0.643 0.096 -0.091
-8.563 4.774 -1.015 0.100 -0.206 0.385 -0.050 0.064
1.662 -1.015 6.464 0.715 -0.903 -2.156 -0.276 0.346
-0.241 0.100 0.715 7.428 1.023 -0.277 -2.514 -0.387
0.264 -0.206 -0.903 1.023 7.226 0.345 -0.386 -2.446
-0.643 0.385 -2.156 -0.277 0.345 0.739 0.106 -0.133
0.096 -0.050 -0.276 -2.514 -0.386 0.106 0.875 0.148
-0.091 0.064 0.346 -0.387 -2.446 -0.133 0.148 0.851
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 694.72001 694.72001 694.72001
Ewald -5950.96429 -6462.80118 -6103.49350 -62.82966 -168.57619 254.67914
Hartree 4296.94288 4286.86642 4193.34446 -11.99710 -94.92159 27.00031
E(xc) -2437.70687 -2435.74300 -2435.34623 0.34537 0.19960 0.76989
Local -5958.30634 -5555.42885 -5675.43875 62.96987 239.20101 -212.84437
n-local -534.49484 -579.43699 -561.68551 -5.04118 -2.94522 4.40829
augment 282.87724 287.81470 280.78327 -0.04541 0.95857 -4.54441
Kinetic 9728.83942 9773.58584 9690.21835 -11.36425 8.30685 -51.46709
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 121.9072057 9.5769525 83.1020873 -27.9623510 -17.7769701 18.0017680
in kB 146.3772469 11.4993034 99.7829020 -33.5751438 -21.3452841 21.6152050
external PRESSURE = 85.8864841 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1334.34
direct lattice vectors reciprocal lattice vectors
9.681816419 0.211514869 0.162535591 0.103286232 -0.000278431 0.000372570
0.025386164 9.907377820 0.366326281 -0.002201074 0.100950087 -0.000258730
-0.050089708 0.034563669 13.912013498 -0.001148747 -0.002654930 0.071882781
length of vectors
9.685490464 9.914180484 13.912146606 0.103287279 0.100974412 0.071940965
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.571E+02 -.566E+02 0.137E+03 0.734E+02 0.716E+02 -.158E+03 -.170E+02 -.147E+02 0.184E+02 0.123E-02 0.161E-02 0.794E-02
-.112E+02 0.276E+02 0.330E+01 0.132E+02 -.314E+02 -.495E+01 -.183E+01 0.310E+01 0.988E+00 -.196E-03 0.349E-03 -.922E-04
0.118E+02 -.417E+02 0.828E+02 -.168E+02 0.576E+02 -.117E+03 0.223E+01 -.695E+01 0.148E+02 -.240E-04 0.354E-03 -.151E-02
0.564E+01 -.832E+00 0.172E+02 -.526E+01 -.200E+00 -.193E+02 -.679E+00 0.124E+01 0.300E+01 0.776E-03 -.148E-02 0.245E-03
0.882E+02 0.969E+01 0.701E+02 -.127E+03 -.120E+02 -.103E+03 0.143E+02 0.882E+00 0.124E+02 -.582E-03 0.486E-04 -.152E-02
-.368E+01 -.171E+02 0.728E+01 0.362E+01 0.175E+02 -.754E+01 0.117E+00 -.224E+01 0.104E+01 0.206E-03 -.314E-03 0.486E-04
0.643E+02 -.440E+01 0.814E+02 -.101E+03 0.185E+02 -.124E+03 0.124E+02 -.524E+01 0.151E+02 0.174E-03 0.376E-03 0.178E-03
0.122E+02 0.158E+02 0.473E+02 -.118E+02 -.149E+02 -.449E+02 0.796E+00 0.895E+00 0.296E+01 0.521E-03 0.601E-03 0.123E-03
0.793E+01 -.157E+02 0.324E+01 -.890E+01 0.184E+02 -.391E+01 0.138E+01 -.303E+01 0.716E+00 -.638E-03 -.743E-03 -.745E-03
-.200E+02 -.261E+02 -.442E+01 0.211E+02 0.271E+02 0.453E+01 -.239E+01 -.125E+01 0.213E+00 0.354E-03 0.217E-03 0.524E-03
0.315E+02 0.249E+00 0.433E+02 -.313E+02 -.417E+00 -.426E+02 0.242E+01 -.176E+00 0.339E+01 0.728E-04 -.358E-03 -.103E-02
-----------------------------------------------------------------------------------------------
-.544E+02 -.267E+02 0.169E+03 0.263E-12 -.179E-12 0.853E-13 0.544E+02 0.267E+02 -.169E+03 -.172E-02 -.831E-02 0.941E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18526 2.09056 0.38966 -1.244115 -5.289750 2.000089
3.59875 0.90227 5.63259 5.164032 8.034970 5.756470
0.97803 4.42800 2.45381 -0.725369 -1.266676 -0.682187
3.31455 3.74816 4.30831 -2.317546 1.492707 0.663812
1.34357 1.08683 7.07264 -2.417165 1.503524 -0.344412
3.60725 1.12260 12.68107 -10.807335 3.350135 -4.163577
1.40627 3.66056 8.58195 4.909404 4.374370 2.962565
3.38761 3.78781 10.99330 5.019514 1.246633 0.511500
1.33446 6.70719 0.38694 -3.101295 -0.751214 -2.900685
3.75230 6.46077 5.17579 -0.343583 -0.430083 6.080058
0.49336 9.10426 2.10783 12.804348 4.502673 -11.136391
3.20621 0.15880 3.03603 -6.026374 -1.818515 -2.650189
1.41599 6.40151 7.09356 -0.665816 -5.944931 -0.179466
3.74112 6.35286 12.55458 -2.407449 0.731266 -4.805145
0.71589 8.73379 9.10485 1.526106 -2.259567 0.240851
3.28745 9.70113 10.54448 -4.275888 5.132925 -1.237534
5.91427 1.43626 13.95474 9.330154 -0.717353 0.529089
8.59372 1.29959 5.26976 0.010388 -3.822516 8.545839
5.40233 3.77985 1.94734 -5.390014 0.655167 -2.560486
8.15033 3.14089 2.78216 3.150955 -0.400031 0.346757
6.28346 1.74963 7.32113 2.711519 10.985683 2.533150
8.66218 2.01651 12.36809 9.606177 1.145283 -3.464315
5.82072 4.63803 8.97561 -0.170600 -1.611619 -2.248447
8.30318 4.49907 10.64449 6.351587 -1.012781 4.756235
5.86195 6.39488 0.58366 4.691596 2.648964 2.263046
8.41237 6.03394 5.84467 -1.609502 2.130389 0.934254
5.81758 9.17946 2.30991 3.809494 -5.642497 2.238324
8.03663 8.58736 4.31982 1.659206 0.290576 -4.224199
5.92793 7.02564 7.27383 -0.551243 1.074377 -3.717469
8.35656 6.34235 13.10137 0.428693 -0.702934 -1.691418
6.32958 9.47696 9.89268 -3.607698 3.746053 -0.880802
8.41646 9.17263 11.60053 10.884603 -3.812040 6.602345
0.45438 0.79016 1.25358 0.829449 1.373537 -1.574919
3.20061 2.42268 5.13270 -0.394755 -2.642616 1.332882
1.33438 3.21414 1.43357 0.593858 2.944317 2.340169
3.71247 4.89386 5.34324 0.348830 -1.748756 -0.196420
4.18945 3.49508 3.05091 2.767199 -0.406072 -3.314235
1.91263 4.36849 3.72271 0.798806 -0.365151 1.102624
2.71707 0.34501 6.76065 -0.799159 -2.015364 1.228581
0.46826 1.26827 5.63556 0.733344 0.254732 1.362786
0.36686 0.24890 8.05907 0.055626 0.112297 -0.416182
3.81543 2.41590 11.67604 0.668352 -1.877725 1.489296
1.92934 2.42672 7.80879 0.582561 -2.236508 -2.289904
3.34804 4.78353 12.30925 0.329227 0.680968 -0.087254
4.73852 4.20382 10.00640 -3.047228 -0.642843 3.083116
2.12760 3.61118 10.16735 -4.284577 -0.209117 -3.789398
2.57895 1.58168 13.93985 3.396305 -1.209333 -1.977624
0.22498 2.55849 13.15032 -2.970490 0.588506 -3.492807
1.15044 5.81584 1.69930 0.744423 0.085988 0.645139
3.65649 7.26229 3.91510 -1.778414 0.598123 -10.735155
0.73942 8.11989 0.75593 -0.159969 1.551119 0.929838
3.82528 9.91923 4.85873 1.470222 -4.746616 -4.009028
4.32368 9.50756 2.40828 -2.398466 1.012066 -0.477438
1.63314 9.05855 3.12142 7.461541 0.956517 3.935313
2.45481 7.02352 6.15781 3.804594 0.708997 -2.816804
0.20258 5.64200 6.23014 0.692524 -0.202751 0.193901
1.93577 5.16170 8.07226 0.013391 -0.874040 -0.436261
3.48465 7.10477 10.95688 25.600003 -11.514884 31.774757
0.84381 7.45526 7.99089 -2.598784 5.951152 4.654873
2.86390 9.89880 12.05657 0.946625 0.973165 3.591478
4.65398 9.22625 10.18581 8.686764 -1.542603 -1.350270
2.11360 8.80609 9.97203 -2.519420 -1.146006 -2.337086
2.75596 6.91054 13.70593 0.532067 0.017236 0.301350
0.26059 6.00510 13.04962 3.243433 0.380710 2.811694
6.65235 0.36206 1.25481 0.156680 3.961912 -2.887991
8.41763 1.96879 3.98131 -1.764660 4.296063 -7.245750
5.39387 2.67649 0.65148 -1.577817 4.227610 3.235769
7.67278 4.61747 5.58909 24.356652 1.512739 20.669415
9.14909 4.42812 3.19681 -1.057738 -1.046411 -0.776786
6.65412 3.71510 2.80472 2.300288 0.149053 2.136192
7.55211 1.88487 6.52806 7.566925 -0.467044 -4.556970
5.31580 1.27011 6.42786 -13.174375 -5.070107 -10.303954
6.26702 1.13416 8.62073 1.079669 -7.761817 10.951077
8.52223 2.87400 10.99462 -0.021016 0.940736 -0.534137
5.92946 3.54009 7.79876 0.529507 -2.014458 -0.930956
7.84486 5.20143 12.06829 -0.589668 0.052395 -0.086891
9.56754 3.78229 8.77962 -7.539638 -0.339424 -4.463674
7.28312 4.83383 9.61518 -3.546290 1.535892 -3.570109
7.37976 2.02651 13.00331 -12.523952 -1.324001 6.948976
4.91506 0.63175 13.12153 5.003167 -4.203100 0.905837
4.99726 5.29999 1.29954 -0.334541 -3.564900 1.998008
8.41207 7.05698 4.54438 0.220869 -1.199332 0.391802
5.92512 7.79708 1.43656 -0.558098 -0.312518 0.005308
8.39204 9.51468 5.52610 0.705766 2.836203 1.642083
8.96761 9.13178 2.84828 -17.929523 -4.548280 10.523990
6.54359 8.79038 3.84371 -2.690684 1.095473 -2.213928
7.49906 6.89586 7.02810 2.118660 -1.261217 -0.869940
5.22722 6.75927 5.75148 0.749676 0.547131 1.393156
5.32167 6.05600 8.32434 -0.500997 -0.161181 1.572282
8.23422 7.86109 12.60156 -1.163672 2.199902 -1.115164
5.61221 8.63693 7.37975 2.694512 -8.948979 20.074024
9.26546 0.53831 12.18122 -0.732998 -3.206633 -2.259474
9.24537 8.61778 10.33362 -0.143260 -0.143087 -0.444392
7.20451 9.85623 11.27377 -10.304234 4.434955 -3.708872
7.50561 5.99220 0.48109 -2.094554 0.060031 1.241752
5.20806 6.71399 13.09873 -0.761694 0.395553 -3.159098
6.99889 8.28934 9.48399 0.157353 -0.634350 -0.659268
5.50763 8.95099 6.67827 -2.745873 8.952768 -18.964960
8.42110 2.60499 1.40530 -0.303956 0.203571 0.860014
7.12444 4.59342 5.10678 -24.261605 -1.448490 -20.841438
3.14183 1.25130 9.46889 0.062179 -1.821319 0.782613
3.03758 7.28350 10.43450 -24.152085 8.852376 -27.116631
3.33433 6.84653 2.77134 1.251549 1.771031 5.335233
2.67168 1.50795 2.76731 0.408916 -0.288071 0.054275
0.00411 5.00799 10.30348 -1.231500 -0.288581 0.326230
8.94449 3.83249 7.78565 2.597397 -0.344331 4.107668
-----------------------------------------------------------------------------------
total drift: 0.006650 -0.008266 -0.000011
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -752.6854430403 eV
energy without entropy= -752.7404572939 energy(sigma->0) = -752.70378112
d Force =-0.3030521E+02[-0.873E+02, 0.267E+02] d Energy =-0.2452893E+02-0.578E+01
d Force =-0.2172425E+03[-0.470E+03, 0.351E+02] d Ewald =-0.1644007E+03-0.528E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 24.528928 1 .order 31.124392 -27.106406 89.355190
(g-gl).g = 0.271E+02 g.g = 0.271E+02 gl.gl = 0.000E+00
g(Force) = 0.268E+02 g(Stress)= 0.262E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.30474 (harmonic = 0.23275) maximal distance =0.05950811
next E = -781.531276 (d E = -4.31690)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 2528
total energy-change (2. order) :-0.2436851E+02 (-0.2129005E+03)
number of electron 522.0000163 magnetization
augmentation part 37.7366785 magnetization
free energy = -0.777053963962E+03 energy without entropy= -0.777126039665E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 2968
total energy-change (2. order) :-0.6172105E+01 (-0.8902757E+01)
number of electron 522.0000160 magnetization
augmentation part 37.7916576 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8668
0.8668
free energy = -0.783226068905E+03 energy without entropy= -0.783273245531E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) : 0.1515961E+01 (-0.3308695E+00)
number of electron 522.0000161 magnetization
augmentation part 37.5042984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3527
1.0510 1.6545
free energy = -0.781710108333E+03 energy without entropy= -0.781759996333E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) : 0.6553702E+00 (-0.2206353E+00)
number of electron 522.0000162 magnetization
augmentation part 37.3882674 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3299
2.0394 1.0258 0.9245
free energy = -0.781054738106E+03 energy without entropy= -0.781108120330E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.8462377E-02 (-0.6369056E-01)
number of electron 522.0000162 magnetization
augmentation part 37.4162173 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2484
2.3607 0.9854 0.9854 0.6619
free energy = -0.781046275729E+03 energy without entropy= -0.781103391790E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 2936
total energy-change (2. order) : 0.8535244E-02 (-0.1127756E-01)
number of electron 522.0000161 magnetization
augmentation part 37.4098624 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2866
2.3061 1.1500 1.0570 0.9599 0.9599
free energy = -0.781037740485E+03 energy without entropy= -0.781096348582E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 3000
total energy-change (2. order) : 0.9193864E-02 (-0.1606811E-02)
number of electron 522.0000162 magnetization
augmentation part 37.4295980 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3288
2.5264 1.4348 1.2113 1.0296 1.0296 0.7412
free energy = -0.781028546622E+03 energy without entropy= -0.781087522332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 3056
total energy-change (2. order) : 0.3180157E-02 (-0.2098096E-02)
number of electron 522.0000162 magnetization
augmentation part 37.4278599 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2685
2.7342 1.7250 1.2743 0.9187 0.9187 0.7775 0.5312
free energy = -0.781025366465E+03 energy without entropy= -0.781085924275E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) : 0.1479968E-02 (-0.7364204E-03)
number of electron 522.0000162 magnetization
augmentation part 37.4273901 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2484
2.7094 1.8751 1.3867 0.8857 0.8857 0.8826 0.8826 0.4797
free energy = -0.781023886497E+03 energy without entropy= -0.781084066180E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) : 0.3727181E-03 (-0.2699879E-03)
number of electron 522.0000162 magnetization
augmentation part 37.4256857 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2339
2.6752 1.9126 0.9653 0.9653 1.2629 1.0398 1.0398 0.7481 0.4960
free energy = -0.781023513779E+03 energy without entropy= -0.781083898409E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1022358E-03 (-0.5128654E-04)
number of electron 522.0000162 magnetization
augmentation part 37.4268734 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3312
3.0350 2.2552 1.7322 1.3484 0.9536 0.9536 0.8901 0.8901 0.7491 0.5051
free energy = -0.781023411543E+03 energy without entropy= -0.781084067560E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 3280
total energy-change (2. order) : 0.1326558E-03 (-0.1709598E-04)
number of electron 522.0000162 magnetization
augmentation part 37.4268292 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3388
3.1158 2.4804 1.7301 1.3631 0.9554 0.9554 0.9970 0.9970 0.8144 0.8144
0.5039
free energy = -0.781023278887E+03 energy without entropy= -0.781084380060E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 2992
total energy-change (2. order) : 0.1264621E-04 (-0.2303294E-04)
number of electron 522.0000162 magnetization
augmentation part 37.4264872 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3050
3.1812 2.5506 1.6290 1.6290 0.9468 0.9468 1.0250 1.0250 0.8325 0.8325
0.5143 0.5468
free energy = -0.781023266241E+03 energy without entropy= -0.781084699723E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) : 0.5617600E-05 (-0.6580510E-05)
number of electron 522.0000162 magnetization
augmentation part 37.4264872 magnetization
free energy = -0.781023260624E+03 energy without entropy= -0.781084914276E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -87.3543 2 -87.3613 3 -87.2576 4 -87.2286 5 -87.4901
6 -87.1260 7 -87.3715 8 -87.2671 9 -87.3652 10 -87.1281
11 -87.0347 12 -86.8974 13 -87.3121 14 -87.2454 15 -87.2901
16 -86.4898 17 -87.3504 18 -87.4910 19 -87.6266 20 -87.0003
21 -87.0798 22 -87.0804 23 -87.0615 24 -86.5677 25 -87.3155
26 -87.1246 27 -87.1423 28 -87.2846 29 -86.9904 30 -87.1819
31 -86.5813 32 -87.1036 33 -73.0540 34 -73.2352 35 -73.2217
36 -72.8697 37 -73.4096 38 -73.2093 39 -73.1275 40 -73.4916
41 -73.3405 42 -73.1445 43 -73.3053 44 -73.1784 45 -73.1634
46 -73.3210 47 -73.4503 48 -73.0308 49 -73.4208 50 -73.3754
51 -72.9877 52 -73.0924 53 -73.0312 54 -72.9911 55 -73.1090
56 -73.2968 57 -73.1699 58 -72.7609 59 -73.2373 60 -72.9095
61 -72.9431 62 -73.2879 63 -73.3503 64 -73.0765 65 -73.1840
66 -73.3996 67 -73.5651 68 -73.0068 69 -73.2854 70 -73.6008
71 -72.9952 72 -73.0824 73 -72.7861 74 -72.7655 75 -72.8590
76 -72.5271 77 -73.4299 78 -72.5238 79 -73.1202 80 -73.2164
81 -73.6923 82 -73.2220 83 -73.1705 84 -73.2578 85 -72.7918
86 -73.0768 87 -72.9717 88 -72.9901 89 -72.9977 90 -72.9119
91 -72.9615 92 -72.9572 93 -73.2071 94 -72.4154 95 -73.0689
96 -73.1255 97 -32.8500 98 -37.2063 99 -33.6710 100 -37.1162
101 -32.9623 102 -37.3857 103 -37.2386 104 -33.2093 105 -32.8942
106 -37.2928
E-fermi : 0.9246 XC(G=0): -8.7965 alpha+bet : -9.4930
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.0353 2.00000
2 -18.8539 2.00000
3 -18.7018 2.00000
4 -18.6227 2.00000
5 -18.5737 2.00000
6 -18.5610 2.00000
7 -18.5234 2.00000
8 -18.4514 2.00000
9 -18.4251 2.00000
10 -18.3626 2.00000
11 -18.2101 2.00000
12 -18.1219 2.00000
13 -18.0795 2.00000
14 -18.0586 2.00000
15 -18.0456 2.00000
16 -18.0012 2.00000
17 -17.9651 2.00000
18 -17.9090 2.00000
19 -17.8851 2.00000
20 -17.8399 2.00000
21 -17.6762 2.00000
22 -17.6506 2.00000
23 -17.5862 2.00000
24 -17.5611 2.00000
25 -17.5339 2.00000
26 -17.5155 2.00000
27 -17.4747 2.00000
28 -17.4056 2.00000
29 -17.3451 2.00000
30 -17.2497 2.00000
31 -17.2056 2.00000
32 -17.1938 2.00000
33 -17.1544 2.00000
34 -17.1345 2.00000
35 -17.1101 2.00000
36 -17.0905 2.00000
37 -17.0656 2.00000
38 -17.0368 2.00000
39 -17.0130 2.00000
40 -16.9840 2.00000
41 -16.9800 2.00000
42 -16.9518 2.00000
43 -16.9372 2.00000
44 -16.9162 2.00000
45 -16.8803 2.00000
46 -16.8643 2.00000
47 -16.8273 2.00000
48 -16.8119 2.00000
49 -16.8042 2.00000
50 -16.7629 2.00000
51 -16.7540 2.00000
52 -16.7528 2.00000
53 -16.7286 2.00000
54 -16.7036 2.00000
55 -16.6866 2.00000
56 -16.6733 2.00000
57 -16.6538 2.00000
58 -16.5711 2.00000
59 -16.5535 2.00000
60 -16.5260 2.00000
61 -16.5252 2.00000
62 -16.4084 2.00000
63 -16.2928 2.00000
64 -16.1965 2.00000
65 -8.7843 2.00000
66 -8.3584 2.00000
67 -8.1218 2.00000
68 -8.0252 2.00000
69 -7.9690 2.00000
70 -7.8994 2.00000
71 -7.8403 2.00000
72 -7.7709 2.00000
73 -7.7198 2.00000
74 -7.5502 2.00000
75 -7.4092 2.00000
76 -7.1190 2.00000
77 -7.0579 2.00000
78 -6.9587 2.00000
79 -6.9012 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 ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 690.52961 690.52961 690.52961
Ewald -6215.41035 -6367.84337 -6102.18872 47.97257 -156.17934 263.60332
Hartree 4219.08832 4247.57944 4189.12510 -0.32396 -107.43003 38.24386
E(xc) -2426.83284 -2427.09837 -2425.48295 -0.24527 0.03564 0.85815
Local -5659.93439 -5584.10763 -5693.93697 -44.36169 252.19356 -252.21221
n-local -578.70283 -580.57147 -581.12039 5.06136 -2.19589 6.35436
augment 285.67807 287.72311 282.44011 -0.70633 0.72317 -3.60706
Kinetic 9685.77670 9727.60954 9630.90317 -12.58691 13.32954 -59.29617
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.1923004 -6.1791310 -9.7310390 -5.1902429 0.4766601 -6.0557523
in kB 0.2295074 -7.3746956 -11.6138420 -6.1944733 0.5688863 -7.2274451
external PRESSURE = -6.2530101 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1342.44
direct lattice vectors reciprocal lattice vectors
9.722068082 0.192630298 0.187176645 0.102858280 -0.000084444 0.000112521
0.007736261 9.890347018 0.350559323 -0.002001914 0.101113034 -0.000078472
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length of vectors
9.725777569 9.896560808 13.961549174 0.102858377 0.101132880 0.071683071
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.254E+02 -.760E+01 0.209E+03 0.377E-12 -.127E-12 -.284E-13 -.253E+02 0.765E+01 -.209E+03 -.111E-02 0.303E-02 -.157E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18820 1.99539 0.43573 -1.051878 0.198499 -0.633386
3.74232 0.94623 5.73311 1.145872 0.538517 0.438952
0.93636 4.40642 2.47803 0.650484 -0.171029 -0.620954
3.32683 3.74263 4.29436 -0.574251 0.140444 0.823467
1.29594 1.10012 7.05943 0.621544 -0.235037 0.446359
3.56674 1.13762 12.68662 -0.454567 -0.266584 0.109805
1.46426 3.65855 8.64817 0.467203 0.862663 0.422911
3.47434 3.76522 11.03652 0.383145 0.273438 -0.470968
1.33571 6.62527 0.30572 -1.691567 1.173648 0.305668
3.76653 6.49322 5.20033 -0.179604 -1.294746 1.581588
0.55288 9.11760 2.01489 -0.486235 0.113543 0.081903
3.09051 0.10132 2.99416 -0.383778 -0.427899 0.479348
1.41564 6.30040 7.10600 0.001381 0.244305 0.120218
3.77782 6.30181 12.54850 -0.811610 0.861695 -1.019258
0.74489 8.68421 9.11743 -0.042999 -0.538254 0.050219
3.29219 9.74542 10.53066 -0.781661 0.314950 0.221950
6.08498 1.39782 14.01463 1.292121 0.211314 -0.348229
8.64302 1.25447 5.34441 -0.389118 -0.356881 1.163182
5.38994 3.76319 1.91433 -0.638353 -0.000685 0.305077
8.22359 3.11673 2.77824 0.210405 -0.195645 0.817798
6.28868 1.86721 7.40194 0.334741 1.157164 -0.206289
8.76593 1.99454 12.42963 1.002412 0.017635 -0.375575
5.81936 4.56519 8.99288 0.852315 0.248998 -0.163863
8.45598 4.44689 10.74400 -0.894075 0.360969 -0.448282
5.89173 6.39914 0.64879 1.063510 0.329546 -0.600181
8.43966 6.04116 5.90178 -0.420830 -0.031044 0.018716
5.88693 9.09350 2.33818 0.077461 -0.518305 0.460601
8.07829 8.56941 4.30200 0.713846 0.080585 -1.185800
5.96534 6.99769 7.24686 -0.427986 -0.112409 0.109056
8.41781 6.29427 13.15622 0.050382 -0.285729 -0.429199
6.32554 9.46362 9.91513 -0.055684 0.664564 -0.174604
8.59840 9.12444 11.70926 -1.292968 0.421164 0.645867
0.47476 0.80775 1.29095 0.089025 0.159238 -1.393813
3.24520 2.38920 5.16166 -0.587151 -0.402372 0.225364
1.33648 3.21316 1.45811 0.188161 0.606802 0.138677
3.72227 4.85153 5.41510 0.303969 0.006705 -1.156851
4.25823 3.48802 3.01986 -0.178519 -0.324181 -0.088876
1.93372 4.35309 3.72639 0.001948 -0.155966 0.457517
2.72235 0.31819 6.86346 0.391770 -0.254778 -1.439514
0.47369 1.22096 5.65584 0.440361 0.807197 0.507492
0.40782 0.22620 8.09429 -0.363756 0.181221 -0.229567
3.84808 2.39429 11.73850 0.314526 -0.841075 0.156338
1.98271 2.36307 7.85868 -0.473501 0.276497 -1.015003
3.39089 4.72614 12.34507 -0.045764 0.670985 0.101695
4.73177 4.16133 10.09861 -0.319748 -0.086709 0.101526
2.13057 3.57531 10.14192 -0.514630 0.153164 0.072839
2.67648 1.54814 13.99398 -0.140808 -0.281440 -0.715104
0.20982 2.58221 13.13768 0.437520 -1.145629 0.641937
1.13681 5.81059 1.69795 0.477726 -0.186235 0.231933
3.62089 7.22301 3.79917 -0.213715 -0.818330 -2.906227
0.70601 8.10139 0.74926 0.534451 0.343577 0.207885
3.87550 9.84750 4.79808 -0.667859 0.137995 1.003200
4.33697 9.46978 2.45982 -0.612168 0.481845 -1.094498
1.70041 9.09503 3.16366 1.750817 -0.111875 0.222831
2.50507 7.00438 6.12000 0.238962 -0.131062 0.433104
0.21272 5.62492 6.25499 0.196732 -0.105258 -0.130413
1.91514 5.12526 8.11009 0.815596 -0.104045 -0.393453
3.55640 7.02576 11.11721 1.586556 -0.952119 1.907681
0.83975 7.47237 8.05098 -0.246820 0.719851 0.369365
2.90583 9.87739 12.11444 -0.007828 -0.073305 0.490358
4.74128 9.20478 10.19217 1.107878 -0.673522 0.188828
2.09248 8.78958 10.00407 0.146416 -0.654796 -0.801082
2.81296 6.89017 13.74275 -0.245768 -0.395357 0.170917
0.34460 6.01444 13.10775 -0.003894 -0.563307 0.838285
6.65258 0.39245 1.20870 0.425739 0.423619 0.236016
8.44954 2.01817 3.95288 -0.238147 -0.535953 -0.254511
5.39920 2.70279 0.69866 -0.136209 0.270210 0.284814
7.79436 4.53061 5.72109 -0.151969 1.004897 -0.814383
9.17562 4.35652 3.23968 -0.119388 0.451913 -0.620389
6.70824 3.66581 2.85233 -0.219588 0.569587 -0.156229
7.65108 1.84195 6.50356 0.714848 -0.193586 0.055706
5.23678 1.19822 6.39242 -1.946317 -0.208868 -1.171062
6.28927 1.02603 8.75033 0.766791 -0.952515 0.730275
8.56936 2.82458 11.04676 0.235035 0.445605 -0.057363
6.00611 3.44747 7.81473 -0.444172 -0.751294 -0.222838
7.87477 5.16078 12.12949 0.349794 -0.031355 -0.123148
9.56675 3.75396 8.74296 -1.503492 -0.285592 -0.946938
7.30066 4.82672 9.61174 0.303177 -0.442686 0.686877
7.33368 1.95188 13.11822 -1.465080 -0.223577 1.207476
4.98830 0.55507 13.18169 0.286405 0.100680 0.087507
4.97454 5.22877 1.30999 0.745536 -0.104186 0.513953
8.45893 6.99782 4.56969 -0.249838 0.230422 0.096561
5.93804 7.77953 1.43254 -0.167911 -0.362722 0.227143
8.44993 9.50444 5.59537 -0.405893 0.204753 -0.566002
8.87673 9.07751 2.96026 -0.224914 -0.809143 0.573334
6.54509 8.76571 3.79714 -0.427152 0.203917 0.315533
7.55891 6.84207 7.01930 0.317875 -0.205048 0.371424
5.25861 6.70252 5.80320 0.089357 0.748714 -0.144181
5.33680 6.01858 8.39567 0.289473 0.166441 -0.487183
8.30036 7.82508 12.63156 -0.611609 0.337166 0.168974
5.65824 8.59156 7.51147 -0.223952 -0.458537 -0.167484
9.29701 0.45034 12.22936 0.331342 -0.470780 -0.647729
9.28434 8.56874 10.35318 0.263207 -0.077594 0.270447
7.17778 9.83518 11.27054 -0.044624 -0.218235 0.196526
7.48181 5.95590 0.52300 0.294784 0.317228 -0.360821
5.23361 6.69611 13.15098 0.122795 -0.447401 -0.892284
7.05616 8.23231 9.53625 -0.468614 0.205449 -0.507969
5.51550 8.92651 6.60005 0.058412 0.472492 0.387806
8.44832 2.58639 1.45058 0.032801 0.011542 -0.157348
7.07086 4.58776 5.05067 0.236152 -0.423681 0.423156
3.19023 1.13360 9.55356 -0.195315 0.759191 -0.392407
3.01787 7.27382 10.37737 -0.956639 0.039427 -0.520201
3.37108 6.87496 2.87772 0.445990 0.478879 2.093210
2.68230 1.51632 2.78707 0.225113 -0.476592 -0.094934
-0.00912 4.96172 10.32772 0.099635 0.208325 0.225452
9.02828 3.79079 7.89563 0.876417 -0.034221 1.123748
-----------------------------------------------------------------------------------
total drift: 0.084002 0.049274 0.053020
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -781.0232606236 eV
energy without entropy= -781.0849142759 energy(sigma->0) = -781.04381184
d Force = 0.3126192E+02[ 0.118E+01, 0.613E+02] d Energy = 0.2833782E+02 0.292E+01
d Force = 0.2052951E+03[ 0.806E+02, 0.330E+03] d Ewald = 0.1681838E+03 0.371E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 2608
total energy-change (2. order) :-0.1240921E-01 (-0.1333667E+00)
number of electron 522.0000124 magnetization
augmentation part 37.4255453 magnetization
free energy = -0.781035675448E+03 energy without entropy= -0.781097651197E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 2984
total energy-change (2. order) :-0.2698533E-02 (-0.4431174E-02)
number of electron 522.0000124 magnetization
augmentation part 37.4220577 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9885
0.9885
free energy = -0.781038373982E+03 energy without entropy= -0.781100142995E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) : 0.8964277E-03 (-0.2400717E-03)
number of electron 522.0000124 magnetization
augmentation part 37.4203000 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1975
1.0110 1.3839
free energy = -0.781037477554E+03 energy without entropy= -0.781099303796E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 3024
total energy-change (2. order) : 0.2067121E-03 (-0.2079495E-03)
number of electron 522.0000124 magnetization
augmentation part 37.4205642 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1170
1.8573 0.9688 0.5248
free energy = -0.781037270842E+03 energy without entropy= -0.781098923175E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) : 0.1015176E-03 (-0.9314476E-04)
number of electron 522.0000124 magnetization
augmentation part 37.4203525 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1777
2.1286 1.0540 1.0540 0.4742
free energy = -0.781037169324E+03 energy without entropy= -0.781099054968E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 3000
total energy-change (2. order) : 0.8208866E-05 (-0.1310022E-04)
number of electron 522.0000124 magnetization
augmentation part 37.4205379 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1459
2.2982 1.1393 1.1393 0.6655 0.4874
free energy = -0.781037161115E+03 energy without entropy= -0.781099107331E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.3733003E-05 (-0.2498618E-05)
number of electron 522.0000124 magnetization
augmentation part 37.4205379 magnetization
free energy = -0.781037157382E+03 energy without entropy= -0.781099144506E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -87.3817 2 -87.3393 3 -87.2569 4 -87.2242 5 -87.4791
6 -87.1188 7 -87.3743 8 -87.2765 9 -87.3720 10 -87.1367
11 -87.0741 12 -86.8734 13 -87.3274 14 -87.2308 15 -87.2834
16 -86.5029 17 -87.3203 18 -87.4858 19 -87.5967 20 -86.9786
21 -87.1219 22 -87.1100 23 -87.0853 24 -86.5811 25 -87.3108
26 -87.1177 27 -87.1321 28 -87.2824 29 -86.9999 30 -87.2060
31 -86.5634 32 -87.1184 33 -73.1000 34 -73.2201 35 -73.2209
36 -72.8586 37 -73.3948 38 -73.2065 39 -73.0966 40 -73.4948
41 -73.3294 42 -73.1543 43 -73.2941 44 -73.1807 45 -73.1875
46 -73.3280 47 -73.4617 48 -73.0507 49 -73.4149 50 -73.3701
51 -73.0049 52 -73.0441 53 -72.9936 54 -73.0146 55 -73.1130
56 -73.2998 57 -73.1870 58 -72.7637 59 -73.2360 60 -72.9153
61 -72.9396 62 -73.2975 63 -73.3429 64 -73.1030 65 -73.1706
66 -73.3792 67 -73.5392 68 -72.9894 69 -73.2846 70 -73.5687
71 -73.0021 72 -73.1029 73 -72.7969 74 -72.7852 75 -72.9143
76 -72.5355 77 -73.4207 78 -72.5138 79 -73.1269 80 -73.1686
81 -73.6784 82 -73.2186 83 -73.1764 84 -73.2547 85 -72.7953
86 -73.0778 87 -72.9809 88 -73.0079 89 -72.9989 90 -72.9324
91 -72.9680 92 -72.9945 93 -73.2099 94 -72.4016 95 -73.0704
96 -73.1040 97 -32.8387 98 -37.1537 99 -33.6735 100 -37.0329
101 -33.0037 102 -37.3135 103 -37.2811 104 -33.1914 105 -32.9146
106 -37.3243
E-fermi : 0.9173 XC(G=0): -8.7961 alpha+bet : -9.4916
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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235 -0.0983 2.00000
236 -0.0749 2.00000
237 -0.0704 2.00000
238 -0.0195 2.00000
239 -0.0093 2.00000
240 0.0398 2.00000
241 0.0546 2.00000
242 0.0908 2.00000
243 0.1045 2.00000
244 0.1202 2.00000
245 0.1365 2.00000
246 0.1653 2.00000
247 0.1963 2.00000
248 0.2134 2.00001
249 0.2459 2.00002
250 0.2612 2.00004
251 0.3187 2.00019
252 0.3320 2.00028
253 0.3801 2.00097
254 0.4080 2.00188
255 0.4481 2.00448
256 0.4828 2.00880
257 0.5122 2.01469
258 0.6431 2.06553
259 0.6802 2.07042
260 0.7332 2.02970
261 0.8126 1.76559
262 6.1534 -0.00000
263 6.8993 0.00000
264 7.3248 0.00000
265 7.5935 0.00000
266 7.6849 0.00000
267 7.8427 0.00000
268 7.8592 0.00000
269 7.9577 0.00000
270 8.0102 0.00000
271 8.0692 0.00000
272 8.2292 0.00000
273 8.2842 0.00000
274 8.3875 0.00000
275 8.4918 0.00000
276 8.5854 0.00000
277 8.7017 0.00000
278 8.7142 0.00000
279 8.7848 0.00000
280 8.8476 0.00000
281 8.8693 0.00000
282 8.8938 0.00000
283 8.9461 0.00000
284 9.0553 0.00000
285 9.0841 0.00000
286 9.1184 0.00000
287 9.1808 0.00000
288 9.2188 0.00000
289 9.2970 0.00000
290 9.3402 0.00000
291 9.3699 0.00000
292 9.4237 0.00000
293 9.4519 0.00000
294 9.4998 0.00000
295 9.5727 0.00000
296 9.5767 0.00000
297 9.6300 0.00000
298 9.6552 0.00000
299 9.7050 0.00000
300 9.7136 0.00000
301 9.7958 0.00000
302 9.8544 0.00000
303 9.8777 0.00000
304 9.9046 0.00000
305 9.9316 0.00000
306 9.9863 0.00000
307 9.9929 0.00000
308 10.0409 0.00000
309 10.1272 0.00000
310 10.1300 0.00000
311 10.2063 0.00000
312 10.2322 0.00000
313 10.2468 0.00000
314 10.3001 0.00000
315 10.3772 0.00000
316 10.4252 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.9517 2.00000
2 -18.8782 2.00000
3 -18.7238 2.00000
4 -18.6444 2.00000
5 -18.5787 2.00000
6 -18.5005 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
18.860 26.317 -0.000 -0.004 0.003 -0.000 -0.007 0.005
26.317 36.726 -0.000 -0.005 0.004 -0.001 -0.010 0.007
-0.000 -0.000 4.230 0.001 0.000 7.886 0.002 0.001
-0.004 -0.005 0.001 4.229 -0.001 0.002 7.885 -0.002
0.003 0.004 0.000 -0.001 4.229 0.001 -0.002 7.885
-0.000 -0.001 7.886 0.002 0.001 14.714 0.004 0.002
-0.007 -0.010 0.002 7.885 -0.002 0.004 14.711 -0.003
0.005 0.007 0.001 -0.002 7.885 0.002 -0.003 14.712
total augmentation occupancy for first ion, spin component: 1
12.998 -6.867 0.247 1.187 0.484 -0.095 -0.469 -0.185
-6.867 3.766 -0.170 -0.726 -0.304 0.059 0.274 0.111
0.247 -0.170 6.148 0.131 -0.046 -2.030 -0.049 0.015
1.187 -0.726 0.131 5.750 -0.232 -0.050 -1.878 0.088
0.484 -0.304 -0.046 -0.232 6.035 0.016 0.088 -1.992
-0.095 0.059 -2.030 -0.050 0.016 0.691 0.019 -0.006
-0.469 0.274 -0.049 -1.878 0.088 0.019 0.634 -0.033
-0.185 0.111 0.015 0.088 -1.992 -0.006 -0.033 0.678
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 690.42612 690.42612 690.42612
Ewald -6220.57516 -6364.83430 -6101.07633 50.78843 -155.67395 264.22932
Hartree 4217.67167 4247.46012 4189.64838 -0.04600 -107.59264 38.57122
E(xc) -2426.69528 -2426.99801 -2425.36538 -0.26162 0.03411 0.85842
Local -5653.92559 -5586.43135 -5695.63690 -47.07426 252.12674 -253.24370
n-local -579.09873 -580.26009 -581.03679 5.33810 -2.21747 6.42753
augment 285.67204 287.67802 282.40528 -0.72365 0.72310 -3.61478
Kinetic 9685.36188 9727.09316 9630.21026 -12.62002 13.40280 -59.50326
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.1630637 -5.8663249 -10.4253549 -4.5990192 0.8026946 -6.2752421
in kB -1.3878902 -7.0003171 -12.4406323 -5.4880345 0.9578598 -7.4882802
external PRESSURE = -6.9429465 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1342.64
direct lattice vectors reciprocal lattice vectors
9.723070243 0.192160121 0.187790143 0.102847697 -0.000079638 0.000106106
0.007296825 9.889922996 0.350166767 -0.001996980 0.101117116 -0.000074006
-0.014397442 0.009934744 13.962769858 -0.001333153 -0.002534805 0.071619457
length of vectors
9.726781873 9.896122820 13.962780815 0.102847782 0.101136860 0.071676698
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.226E+01 -.768E+01 0.475E+02 -.221E+01 0.765E+01 -.446E+02 -.105E+01 0.362E+00 -.350E+01 -.373E-02 -.315E-03 -.651E-02
-.125E+02 0.846E+01 -.142E+02 0.119E+02 -.809E+01 0.124E+02 0.158E+01 0.300E-01 0.212E+01 0.573E-03 0.484E-03 0.651E-02
0.140E+02 -.304E+02 0.598E+01 -.134E+02 0.280E+02 -.550E+01 0.773E-01 0.224E+01 -.109E+01 -.153E-02 0.125E-02 -.514E-02
-.131E+02 0.931E+01 -.670E+01 0.132E+02 -.730E+01 0.790E+01 -.638E+00 -.190E+01 -.382E+00 -.316E-02 0.132E-02 0.405E-02
0.373E+02 -.187E+02 0.436E+01 -.350E+02 0.148E+02 -.236E+01 -.167E+01 0.357E+01 -.152E+01 -.157E-02 0.118E-02 0.681E-02
0.242E+02 0.121E+02 0.413E+01 -.229E+02 -.126E+02 -.705E+01 -.161E+01 0.217E+00 0.312E+01 -.608E-02 0.954E-03 -.604E-02
-.337E+01 -.142E+02 -.265E+02 0.306E+01 0.134E+02 0.232E+02 0.674E+00 0.157E+01 0.361E+01 -.129E-02 0.106E-02 0.605E-02
0.205E+02 -.272E+02 0.201E+02 -.180E+02 0.251E+02 -.181E+02 -.221E+01 0.243E+01 -.247E+01 -.229E-02 0.100E-02 -.383E-02
-.157E+02 0.884E+01 0.207E+02 0.144E+02 -.813E+01 -.214E+02 -.328E+00 0.520E+00 0.113E+01 -.463E-02 0.101E-02 -.550E-02
0.223E+01 -.826E+01 0.772E+01 -.234E+01 0.565E+01 -.770E+01 -.606E-01 0.129E+01 0.145E+01 -.120E-02 -.156E-04 0.550E-02
-.110E+02 0.366E+02 0.290E+02 0.104E+02 -.350E+02 -.260E+02 -.298E-02 -.151E+01 -.274E+01 -.165E-02 -.828E-03 -.671E-02
0.493E+02 -.692E+02 0.138E+02 -.478E+02 0.741E+02 -.143E+02 -.165E+01 -.527E+01 0.110E+01 -.493E-02 -.204E-02 -.123E-02
-.136E+02 -.137E+02 -.134E+02 0.122E+02 0.135E+02 0.142E+02 0.143E+01 0.569E+00 -.679E+00 -.166E-02 -.179E-02 0.562E-02
-.754E+01 0.311E+00 0.318E+02 0.589E+01 -.157E+00 -.323E+02 0.882E+00 0.695E+00 -.403E+00 -.416E-02 -.843E-03 -.638E-02
0.181E+02 0.311E+02 0.130E+01 -.180E+02 -.297E+02 0.484E+00 -.147E+00 -.186E+01 -.175E+01 -.129E-02 -.139E-02 0.475E-02
0.138E+01 -.575E+02 0.337E+02 -.125E+01 0.645E+02 -.363E+02 -.841E+00 -.682E+01 0.287E+01 -.265E-02 0.172E-02 0.618E-04
-.213E+02 -.130E+02 0.268E+02 0.206E+02 0.111E+02 -.258E+02 0.179E+01 0.209E+01 -.128E+01 0.495E-02 -.379E-03 -.738E-02
0.585E+01 -.264E+01 -.777E+01 -.626E+01 0.249E+01 0.840E+01 0.312E-01 -.152E+00 0.388E+00 -.788E-04 -.694E-03 0.437E-02
-.154E+02 -.126E+02 0.135E+02 0.148E+02 0.118E+02 -.115E+02 0.217E-01 0.759E+00 -.159E+01 0.109E-02 0.117E-02 -.307E-02
0.128E+01 0.217E+02 0.784E+02 -.921E+00 -.218E+02 -.821E+02 -.229E+00 -.119E+00 0.462E+01 0.489E-02 -.673E-03 -.213E-02
-.678E+01 -.228E+02 -.216E+02 0.593E+01 0.199E+02 0.226E+02 0.121E+01 0.380E+01 -.124E+01 0.131E-02 0.284E-02 0.661E-02
-.209E+02 -.140E+02 0.185E+02 0.194E+02 0.142E+02 -.191E+02 0.240E+01 -.165E+00 0.318E+00 0.576E-02 0.116E-02 -.483E-02
0.118E+02 0.140E+01 -.180E+02 -.991E+01 -.766E+00 0.191E+02 -.981E+00 -.332E+00 -.116E+01 0.884E-03 0.195E-03 0.292E-02
-.563E+02 -.491E+02 0.172E+02 0.596E+02 0.534E+02 -.148E+02 -.434E+01 -.390E+01 -.290E+01 0.334E-02 0.120E-03 -.363E-04
-.114E+02 0.137E+02 -.414E+01 0.115E+02 -.119E+02 0.257E+01 0.871E+00 -.155E+01 0.912E+00 0.429E-02 -.899E-04 -.610E-02
-.761E+01 0.118E+02 0.984E+01 0.635E+01 -.118E+02 -.835E+01 0.876E+00 -.103E+00 -.151E+01 0.954E-03 0.113E-02 0.495E-02
-.142E+02 0.382E+01 -.652E+01 0.128E+02 -.420E+01 0.530E+01 0.142E+01 -.164E-01 0.162E+01 0.350E-02 -.135E-02 -.370E-03
-.110E+02 0.245E+02 -.244E+02 0.113E+02 -.231E+02 0.215E+02 0.295E+00 -.129E+01 0.175E+01 0.409E-02 -.107E-02 -.330E-03
0.180E+01 -.415E+00 -.593E+02 -.189E+01 0.186E+01 0.570E+02 -.318E+00 -.158E+01 0.253E+01 0.738E-03 -.214E-02 0.604E-02
-.320E+01 0.110E+02 0.841E+01 0.293E+01 -.117E+02 -.119E+02 0.303E+00 0.371E+00 0.309E+01 0.490E-02 -.438E-03 -.570E-02
-.414E+02 0.802E+02 0.288E+02 0.445E+02 -.835E+02 -.266E+02 -.318E+01 0.384E+01 -.239E+01 0.170E-02 0.532E-03 0.712E-03
-.204E+02 0.195E+02 0.615E+01 0.168E+02 -.189E+02 -.747E+01 0.207E+01 -.176E+00 0.184E+01 0.417E-02 0.100E-03 0.192E-03
0.525E+02 -.140E+02 0.100E+01 -.686E+02 0.221E+02 0.111E+02 0.161E+02 -.794E+01 -.135E+02 -.625E-03 0.609E-04 -.884E-02
0.271E+02 -.248E+02 -.212E+02 -.371E+02 0.261E+02 0.284E+02 0.948E+01 -.168E+01 -.702E+01 -.761E-03 -.327E-03 0.103E-01
-.476E+02 -.282E+02 0.290E+02 0.598E+02 0.301E+02 -.276E+02 -.120E+02 -.130E+01 -.138E+01 -.570E-02 0.247E-02 -.714E-02
-.533E+02 0.504E+02 -.976E+02 0.604E+02 -.583E+02 0.125E+03 -.686E+01 0.793E+01 -.289E+02 -.154E-02 0.258E-03 0.128E-01
-.915E+01 0.382E+02 0.552E+01 0.522E+01 -.496E+02 -.918E+01 0.367E+01 0.110E+02 0.366E+01 -.535E-03 0.268E-02 -.398E-02
0.492E+02 -.381E+02 -.578E+02 -.558E+02 0.495E+02 0.738E+02 0.664E+01 -.115E+02 -.155E+02 -.500E-02 0.264E-02 -.217E-03
-.400E+02 0.126E+03 -.580E+02 0.483E+02 -.152E+03 0.761E+02 -.787E+01 0.253E+02 -.196E+02 -.273E-02 0.774E-03 0.133E-01
-.406E+02 -.282E+02 0.582E+02 0.543E+02 0.322E+02 -.773E+02 -.132E+02 -.315E+01 0.196E+02 -.341E-02 -.183E-02 0.788E-02
0.126E+03 -.282E+02 -.501E+02 -.151E+03 0.393E+02 0.581E+02 0.243E+02 -.109E+02 -.818E+01 0.142E-03 0.121E-04 0.794E-02
-.571E+02 -.751E+01 0.482E+02 0.722E+02 0.466E+01 -.526E+02 -.148E+02 0.204E+01 0.459E+01 -.563E-02 0.243E-02 -.699E-02
-.757E+02 -.296E+02 -.278E+02 0.101E+03 0.243E+02 0.278E+02 -.259E+02 0.567E+01 -.948E+00 -.365E-03 0.662E-03 0.104E-01
0.456E+02 0.256E+02 -.539E+02 -.544E+02 -.382E+02 0.765E+02 0.875E+01 0.132E+02 -.225E+02 -.617E-02 -.544E-04 -.103E-01
-.302E+02 -.307E+01 -.141E+02 0.338E+02 0.258E+01 0.189E+02 -.377E+01 0.420E+00 -.479E+01 -.420E-02 -.819E-03 0.236E-02
0.665E+02 -.341E+01 -.635E+02 -.795E+02 -.289E+01 0.748E+02 0.125E+02 0.646E+01 -.112E+02 -.756E-02 0.115E-02 -.308E-02
-.228E+02 0.215E+01 -.265E+02 0.365E+02 -.259E+01 0.452E+02 -.140E+02 0.178E+00 -.193E+02 -.683E-02 -.117E-02 -.114E-01
-.262E+02 -.111E+03 0.545E+02 0.307E+02 0.137E+03 -.599E+02 -.399E+01 -.269E+02 0.617E+01 -.168E-02 0.473E-02 -.138E-01
0.119E+01 -.437E+02 -.387E+02 -.244E+01 0.568E+02 0.507E+02 0.173E+01 -.133E+02 -.118E+02 -.512E-02 0.294E-02 -.806E-02
0.124E+02 0.124E+01 0.693E+02 -.715E+01 0.294E+02 -.676E+02 -.538E+01 -.314E+02 -.428E+01 -.766E-02 -.797E-03 -.676E-02
0.176E+02 -.325E+02 0.742E+02 -.270E+02 0.387E+02 -.920E+02 0.999E+01 -.583E+01 0.179E+02 -.425E-02 0.164E-02 -.102E-01
-.319E+02 0.458E+02 -.243E+02 0.494E+02 -.675E+02 0.232E+02 -.182E+02 0.220E+02 0.218E+01 -.311E-03 -.430E-02 0.131E-02
0.559E+02 -.904E+01 0.727E+02 -.627E+02 0.530E+01 -.874E+02 0.622E+01 0.421E+01 0.136E+02 -.513E-02 -.317E-02 0.880E-03
0.546E+01 0.648E+02 -.848E+02 -.885E+01 -.805E+02 0.105E+03 0.496E+01 0.155E+02 -.202E+02 0.124E-02 0.180E-02 -.644E-03
0.316E+02 -.101E+03 -.189E+02 -.354E+02 0.126E+03 0.162E+02 0.396E+01 -.248E+02 0.328E+01 0.562E-03 -.154E-02 0.333E-02
-.222E+02 0.501E+02 0.226E+02 0.294E+02 -.686E+02 -.286E+02 -.698E+01 0.184E+02 0.582E+01 -.127E-02 -.507E-03 0.834E-02
-.836E+02 -.382E+02 -.692E+02 0.102E+03 0.443E+02 0.800E+02 -.174E+02 -.618E+01 -.112E+02 -.308E-02 -.375E-02 0.103E-01
-.170E+02 0.122E+02 0.727E+02 0.368E+02 -.672E+01 -.715E+02 -.184E+02 -.629E+01 0.315E+00 0.205E-03 -.859E-02 0.853E-02
0.523E+02 0.927E+01 -.261E+02 -.627E+02 -.107E+02 0.235E+02 0.102E+02 0.207E+01 0.277E+01 -.420E-02 0.194E-02 0.125E-01
0.904E+02 0.774E+02 -.294E+02 -.111E+03 -.985E+02 0.398E+02 0.211E+02 0.210E+02 -.100E+02 -.885E-02 0.395E-02 -.969E-03
-.282E+02 0.686E+02 0.463E+01 0.287E+02 -.852E+02 -.742E+01 0.353E+00 0.160E+02 0.302E+01 0.896E-02 0.279E-02 -.383E-02
-.393E+01 0.587E+02 -.220E+02 0.560E+01 -.724E+02 0.308E+02 -.146E+01 0.131E+02 -.961E+01 -.850E-02 0.450E-03 0.302E-02
-.166E+02 -.688E+02 -.221E+02 0.308E+02 0.871E+02 0.329E+02 -.145E+02 -.187E+02 -.106E+02 -.971E-02 0.455E-03 -.947E-02
-.514E+02 0.703E+02 0.115E+03 0.623E+02 -.832E+02 -.137E+03 -.110E+02 0.122E+02 0.223E+02 0.521E-02 0.162E-02 -.545E-02
-.107E+03 -.166E+02 -.103E+02 0.133E+03 0.197E+02 0.172E+02 -.265E+02 -.279E+01 -.658E+01 0.889E-02 0.213E-02 -.113E-01
0.164E+02 0.116E+02 0.220E+02 -.155E+02 -.162E+02 -.281E+02 -.110E+01 0.392E+01 0.603E+01 0.369E-02 0.342E-02 -.458E-02
0.325E+02 -.554E+02 0.498E+02 -.466E+02 0.598E+02 -.629E+02 0.140E+02 -.421E+01 0.133E+02 0.175E-02 0.446E-02 -.586E-02
0.215E+02 0.855E+02 -.161E+02 -.765E+01 -.117E+03 0.368E+02 -.142E+02 0.321E+02 -.217E+02 0.666E-02 -.408E-03 0.156E-01
0.529E+02 -.864E+02 -.354E+02 -.653E+02 0.105E+03 0.572E+02 0.123E+02 -.176E+02 -.224E+02 0.230E-02 -.133E-02 -.337E-02
-.516E-01 -.439E+02 -.660E+02 -.469E+01 0.520E+02 0.866E+02 0.447E+01 -.747E+01 -.208E+02 0.901E-02 -.900E-04 -.117E-03
-.256E+02 -.308E+02 -.440E+02 0.320E+02 0.425E+02 0.487E+02 -.585E+01 -.119E+02 -.453E+01 0.828E-02 0.875E-03 0.399E-02
-.226E+02 -.901E+01 0.258E+02 0.303E+02 0.268E+00 -.342E+02 -.936E+01 0.864E+01 0.738E+01 -.100E-01 -.299E-02 0.282E-02
-.302E+02 -.276E+02 -.784E+02 0.287E+02 0.361E+02 0.944E+02 0.219E+01 -.922E+01 -.155E+02 0.830E-03 -.538E-02 0.159E-01
0.246E+01 0.282E+02 0.924E+02 -.504E+01 -.418E+02 -.115E+03 0.282E+01 0.141E+02 0.228E+02 0.500E-02 0.262E-02 -.272E-02
0.343E+02 -.209E+02 0.324E+02 -.347E+02 0.294E+02 -.482E+02 -.946E-01 -.920E+01 0.156E+02 0.264E-02 -.264E-02 0.687E-02
0.661E+02 0.165E+02 0.315E+02 -.880E+02 -.266E+02 -.277E+02 0.223E+02 0.100E+02 -.398E+01 0.616E-02 -.927E-03 -.675E-02
0.763E+02 0.125E+02 -.248E+02 -.892E+02 -.166E+02 0.515E+02 0.116E+02 0.379E+01 -.275E+02 -.791E-02 0.328E-02 0.765E-03
-.394E+02 -.801E+02 -.225E+02 0.483E+02 0.936E+02 0.141E+02 -.851E+01 -.139E+02 0.915E+01 0.958E-03 0.672E-03 -.676E-03
0.274E+02 -.652E+02 0.307E+02 -.340E+02 0.759E+02 -.352E+02 0.539E+01 -.109E+02 0.550E+01 0.204E-04 -.242E-02 -.412E-02
-.297E+02 0.122E+03 0.683E+02 0.361E+02 -.152E+03 -.759E+02 -.617E+01 0.301E+02 0.760E+01 0.159E-02 0.143E-03 -.938E-02
0.733E+02 -.206E+02 -.113E+02 -.100E+03 0.252E+02 0.121E+02 0.278E+02 -.461E+01 -.307E+00 -.137E-02 -.224E-02 -.573E-02
-.410E+02 0.541E+02 0.929E+02 0.495E+02 -.662E+02 -.114E+03 -.874E+01 0.123E+02 0.216E+02 0.439E-02 0.924E-04 0.192E-02
-.181E+02 0.252E+02 0.224E+02 0.207E+02 -.221E+02 -.257E+02 -.278E+01 -.347E+01 0.354E+01 0.674E-02 -.140E-02 -.414E-02
-.230E+02 0.556E+02 -.109E+03 0.275E+02 -.681E+02 0.133E+03 -.489E+01 0.126E+02 -.248E+02 0.336E-02 0.106E-02 0.582E-02
0.160E+02 0.297E+02 0.446E+02 -.302E+02 -.235E+02 -.553E+02 0.143E+02 -.693E+01 0.111E+02 -.474E-02 -.381E-02 0.242E-02
0.511E+02 0.194E+02 -.751E+02 -.690E+02 -.224E+02 0.931E+02 0.176E+02 0.321E+01 -.176E+02 0.507E-02 -.206E-02 -.191E-02
-.682E+02 -.538E+02 -.129E+03 0.834E+02 0.670E+02 0.146E+03 -.149E+02 -.133E+02 -.167E+02 0.370E-02 -.303E-02 0.553E-02
-.470E+02 0.203E+02 0.546E+02 0.630E+02 -.231E+02 -.704E+02 -.160E+02 0.365E+01 0.156E+02 0.278E-02 -.187E-02 0.107E-01
0.842E+02 -.503E+02 -.857E+02 -.106E+03 0.591E+02 0.978E+02 0.224E+02 -.860E+01 -.126E+02 -.571E-03 -.321E-02 0.810E-02
0.465E+02 -.820E+01 0.120E+02 -.548E+02 0.127E+02 -.430E+01 0.766E+01 -.420E+01 -.750E+01 0.953E-02 0.209E-02 -.581E-02
0.520E+01 -.391E+02 -.940E+02 -.615E+01 0.571E+02 0.130E+03 0.698E+00 -.183E+02 -.364E+02 0.311E-02 -.366E-02 0.144E-01
-.107E+03 0.402E+02 -.796E+01 0.130E+03 -.463E+02 0.215E+02 -.223E+02 0.580E+01 -.142E+02 0.444E-02 -.545E-02 -.444E-02
0.437E+02 0.106E+03 0.278E+02 -.552E+02 -.125E+03 -.338E+02 0.118E+02 0.184E+02 0.625E+01 0.143E-02 -.186E-02 0.317E-02
0.632E+02 -.226E+02 -.132E+02 -.733E+02 0.426E+02 0.296E+02 0.103E+02 -.203E+02 -.161E+02 0.559E-03 0.326E-02 -.783E-02
-.666E+02 0.573E+02 -.764E+02 0.784E+02 -.710E+02 0.974E+02 -.115E+02 0.141E+02 -.214E+02 0.682E-02 0.436E-03 -.678E-02
-.674E+02 -.529E+02 0.123E+03 0.833E+02 0.683E+02 -.139E+03 -.157E+02 -.158E+02 0.160E+02 -.361E-03 -.112E-02 -.110E-01
-.121E+02 0.284E+02 0.261E+01 0.134E+02 -.309E+02 -.379E+01 -.173E+01 0.270E+01 0.679E+00 0.245E-03 0.844E-04 0.535E-03
0.784E+01 -.252E+02 0.620E+02 -.890E+01 0.285E+02 -.686E+02 0.115E+01 -.289E+01 0.723E+01 0.351E-03 -.202E-03 0.102E-02
0.437E+01 0.277E+00 0.203E+02 -.383E+01 -.163E+01 -.237E+02 -.505E+00 0.136E+01 0.322E+01 0.153E-02 -.215E-03 -.128E-02
0.631E+02 -.237E+00 0.493E+02 -.683E+02 0.344E-01 -.538E+02 0.562E+01 -.237E+00 0.517E+01 0.182E-04 0.398E-03 0.130E-02
-.235E+01 -.216E+02 0.951E+01 0.196E+01 0.257E+02 -.116E+02 0.186E+00 -.324E+01 0.163E+01 -.388E-03 0.685E-03 0.498E-03
0.396E+02 0.291E+01 0.632E+02 -.452E+02 -.577E+00 -.704E+02 0.481E+01 -.237E+01 0.693E+01 -.933E-03 -.686E-03 -.315E-04
0.190E+02 0.263E+02 0.699E+02 -.204E+02 -.282E+02 -.747E+02 0.177E+01 0.227E+01 0.666E+01 -.131E-02 0.409E-03 -.258E-04
0.577E+01 -.169E+02 0.134E+01 -.643E+01 0.195E+02 -.188E+01 0.890E+00 -.308E+01 0.437E+00 -.160E-02 -.367E-03 -.723E-03
-.206E+02 -.268E+02 -.369E+01 0.236E+02 0.287E+02 0.341E+01 -.286E+01 -.169E+01 0.499E+00 -.131E-03 -.356E-03 0.524E-03
0.418E+02 0.459E+00 0.571E+02 -.452E+02 -.217E+00 -.624E+02 0.427E+01 -.267E+00 0.619E+01 0.196E-03 0.174E-03 0.229E-02
-----------------------------------------------------------------------------------------------
0.265E+02 -.669E+01 0.210E+03 -.746E-12 0.182E-13 0.497E-13 -.264E+02 0.676E+01 -.210E+03 -.654E-02 -.969E-02 0.162E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18828 1.99302 0.43688 -1.010155 0.332132 -0.673372
3.74590 0.94733 5.73561 0.945279 0.399174 0.297815
0.93532 4.40588 2.47864 0.684326 -0.146826 -0.619487
3.32713 3.74249 4.29401 -0.531762 0.110640 0.828254
1.29475 1.10045 7.05910 0.702725 -0.269746 0.483814
3.56573 1.13799 12.68676 -0.265174 -0.331228 0.194246
1.46571 3.65850 8.64982 0.363189 0.778810 0.342838
3.47650 3.76466 11.03760 0.271357 0.247223 -0.465961
1.33574 6.62323 0.30370 -1.624487 1.221797 0.402152
3.76688 6.49403 5.20095 -0.167887 -1.318358 1.472680
0.55436 9.11794 2.01258 -0.613250 0.045626 0.256226
3.08762 0.09989 2.99312 -0.172361 -0.352216 0.553893
1.41564 6.29789 7.10631 0.022091 0.355545 0.120990
3.77873 6.30054 12.54835 -0.774620 0.847559 -0.901115
0.74561 8.68297 9.11775 -0.072546 -0.486798 0.044405
3.29231 9.74652 10.53031 -0.716728 0.172570 0.277266
6.08923 1.39687 14.01612 1.053691 0.220128 -0.341077
8.64425 1.25335 5.34627 -0.378249 -0.301254 1.021241
5.38963 3.76277 1.91351 -0.537599 -0.009174 0.372944
8.22542 3.11613 2.77814 0.134827 -0.186248 0.821660
6.28881 1.87013 7.40395 0.356696 0.889615 -0.271482
8.76852 1.99399 12.43116 0.862795 -0.002741 -0.343501
5.81933 4.56338 8.99331 0.877067 0.303767 -0.114073
8.45979 4.44559 10.74648 -1.017309 0.380471 -0.516844
5.89247 6.39924 0.65041 0.980146 0.267313 -0.666450
8.44033 6.04134 5.90320 -0.385410 -0.105652 -0.020391
5.88866 9.09136 2.33888 -0.020411 -0.393548 0.403582
8.07933 8.56896 4.30156 0.664905 0.051458 -1.075573
5.96628 6.99700 7.24618 -0.414446 -0.134353 0.196177
8.41933 6.29307 13.15759 0.031387 -0.292098 -0.400377
6.32544 9.46329 9.91569 0.011127 0.582040 -0.157214
8.60293 9.12324 11.71197 -1.463154 0.422346 0.513622
0.47527 0.80819 1.29188 0.060558 0.117492 -1.377448
3.24631 2.38837 5.16238 -0.592134 -0.354696 0.201668
1.33653 3.21314 1.45872 0.178840 0.553550 0.089714
3.72252 4.85048 5.41689 0.303326 0.039616 -1.180311
4.25994 3.48784 3.01909 -0.254896 -0.325428 -0.004639
1.93425 4.35270 3.72648 -0.018105 -0.150679 0.442721
2.72248 0.31752 6.86602 0.412086 -0.220693 -1.486192
0.47382 1.21978 5.65635 0.430848 0.820014 0.480211
0.40884 0.22563 8.09517 -0.376034 0.182358 -0.224089
3.84889 2.39375 11.74005 0.309356 -0.813641 0.122174
1.98403 2.36149 7.85992 -0.496548 0.330956 -0.992079
3.39195 4.72471 12.34597 -0.055978 0.670615 0.109990
4.73161 4.16027 10.10090 -0.234543 -0.069497 0.013172
2.13064 3.57442 10.14129 -0.435284 0.158253 0.172223
2.67891 1.54731 13.99532 -0.226372 -0.261625 -0.678453
0.20945 2.58280 13.13737 0.497514 -1.175369 0.711155
1.13647 5.81046 1.69791 0.470703 -0.191140 0.218664
3.62000 7.22203 3.79628 -0.144880 -0.791397 -2.606446
0.70518 8.10093 0.74909 0.545166 0.324682 0.189765
3.87675 9.84572 4.79657 -0.702938 0.211381 1.081081
4.33730 9.46884 2.46110 -0.585111 0.471912 -1.111178
1.70208 9.09594 3.16471 1.564746 -0.181238 0.134808
2.50632 7.00391 6.11906 0.158733 -0.140350 0.505125
0.21297 5.62449 6.25560 0.182770 -0.102877 -0.140113
1.91462 5.12435 8.11103 0.837515 -0.079923 -0.393230
3.55819 7.02379 11.12121 1.364935 -0.809160 1.527871
0.83965 7.47280 8.05247 -0.204817 0.602523 0.276738
2.90687 9.87686 12.11588 -0.036038 -0.106600 0.415515
4.74345 9.20425 10.19233 0.945862 -0.666100 0.221650
2.09196 8.78917 10.00487 0.207428 -0.649449 -0.763291
2.81438 6.88966 13.74366 -0.270959 -0.406248 0.170978
0.34669 6.01468 13.10919 -0.100241 -0.596221 0.764433
6.65259 0.39321 1.20755 0.446447 0.324141 0.330643
8.45033 2.01940 3.95217 -0.206043 -0.641233 -0.122097
5.39934 2.70344 0.69984 -0.103922 0.179745 0.208761
7.79739 4.52844 5.72438 -0.351111 1.040804 -0.997243
9.17628 4.35474 3.24074 -0.093530 0.495136 -0.614168
6.70958 3.66458 2.85352 -0.261106 0.580866 -0.199869
7.65355 1.84088 6.50295 0.567002 -0.165892 0.168806
5.23481 1.19643 6.39154 -1.672522 -0.109417 -0.983155
6.28982 1.02334 8.75356 0.760722 -0.774402 0.535413
8.57053 2.82335 11.04806 0.238715 0.426222 -0.044394
6.00802 3.44517 7.81512 -0.479929 -0.656626 -0.187102
7.87551 5.15977 12.13101 0.369988 -0.033559 -0.124846
9.56673 3.75326 8.74205 -1.336180 -0.289709 -0.789894
7.30110 4.82654 9.61166 0.342524 -0.478095 0.739378
7.33253 1.95002 13.12108 -1.209734 -0.169974 1.061200
4.99012 0.55316 13.18319 0.218270 0.179634 0.075139
4.97397 5.22700 1.31025 0.766861 -0.013924 0.479338
8.46009 6.99635 4.57032 -0.259217 0.261854 0.090154
5.93836 7.77910 1.43244 -0.158787 -0.357750 0.233062
8.45137 9.50419 5.59710 -0.429628 0.142144 -0.611021
8.87447 9.07616 2.96304 0.023895 -0.733888 0.378337
6.54513 8.76510 3.79598 -0.371202 0.179119 0.396466
7.56040 6.84073 7.01908 0.259993 -0.165425 0.416707
5.25939 6.70111 5.80449 0.070235 0.753002 -0.183532
5.33718 6.01765 8.39745 0.301878 0.167367 -0.529229
8.30201 7.82418 12.63231 -0.600236 0.301600 0.194634
5.65938 8.59043 7.51475 -0.256232 -0.389111 -0.392518
9.29779 0.44815 12.23056 0.366699 -0.380606 -0.593448
9.28531 8.56752 10.35367 0.261081 -0.072196 0.299432
7.17712 9.83466 11.27045 0.096870 -0.266062 0.268699
7.48122 5.95499 0.52404 0.354632 0.323731 -0.395313
5.23424 6.69566 13.15228 0.142558 -0.466663 -0.845855
7.05758 8.23089 9.53755 -0.476866 0.218792 -0.503285
5.51570 8.92590 6.59810 0.089796 0.401107 0.591934
8.44899 2.58593 1.45171 0.041765 0.004537 -0.186393
7.06953 4.58761 5.04928 0.435912 -0.440293 0.601008
3.19144 1.13067 9.55567 -0.203839 0.853099 -0.436381
3.01738 7.27358 10.37595 -0.764894 -0.035243 -0.263497
3.37199 6.87567 2.88037 0.395155 0.401691 1.897132
2.68256 1.51653 2.78756 0.220359 -0.483579 -0.098734
-0.00945 4.96057 10.32833 0.137980 0.225167 0.220948
9.03037 3.78975 7.89837 0.794075 -0.025103 0.985705
-----------------------------------------------------------------------------------
total drift: 0.084604 0.064912 0.023214
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -781.0371573824 eV
energy without entropy= -781.0991445062 energy(sigma->0) = -781.05781976
d Force = 0.1504779E-01[ 0.945E-03, 0.292E-01] d Energy = 0.1389676E-01 0.115E-02
d Force = 0.1917576E+01[ 0.184E+01, 0.199E+01] d Ewald = 0.1043425E+01 0.874E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 2528
total energy-change (2. order) : 0.1521644E+01 (-0.7476303E+02)
number of electron 521.9999928 magnetization
augmentation part 37.4299042 magnetization
free energy = -0.779515516768E+03 energy without entropy= -0.779543578499E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.1463455E+01 (-0.2227085E+01)
number of electron 521.9999925 magnetization
augmentation part 37.7325323 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9474
0.9474
free energy = -0.780978971551E+03 energy without entropy= -0.781006795298E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 2992
total energy-change (2. order) : 0.3388523E+00 (-0.8453965E-01)
number of electron 521.9999926 magnetization
augmentation part 37.7112604 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3097
1.0435 1.5759
free energy = -0.780640119229E+03 energy without entropy= -0.780672881931E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 2952
total energy-change (2. order) : 0.1164731E+00 (-0.4536065E-01)
number of electron 521.9999928 magnetization
augmentation part 37.6603028 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2396
1.8481 0.9353 0.9353
free energy = -0.780523646136E+03 energy without entropy= -0.780570527565E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) : 0.9784612E-02 (-0.1500201E-01)
number of electron 521.9999928 magnetization
augmentation part 37.6642063 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1349
2.0072 0.9512 0.9512 0.6299
free energy = -0.780513861524E+03 energy without entropy= -0.780561565483E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) : 0.3569219E-02 (-0.3447644E-02)
number of electron 521.9999927 magnetization
augmentation part 37.6649220 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1498
2.1363 1.0093 1.0093 0.7970 0.7970
free energy = -0.780510292305E+03 energy without entropy= -0.780560119562E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) : 0.2811455E-02 (-0.5565055E-03)
number of electron 521.9999927 magnetization
augmentation part 37.6661516 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2431
2.3403 1.2770 1.2770 0.9688 0.9688 0.6268
free energy = -0.780507480850E+03 energy without entropy= -0.780558108525E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) : 0.2292770E-02 (-0.2864618E-03)
number of electron 521.9999928 magnetization
augmentation part 37.6678643 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2958
2.6036 1.8096 1.2274 0.9477 0.9477 0.8871 0.6475
free energy = -0.780505188079E+03 energy without entropy= -0.780558038025E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 3248
total energy-change (2. order) : 0.6085004E-03 (-0.3668602E-03)
number of electron 521.9999928 magnetization
augmentation part 37.6656305 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2530
2.8282 1.9875 0.9552 0.9552 1.1680 1.0128 0.6588 0.4586
free energy = -0.780504579579E+03 energy without entropy= -0.780559189715E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 2968
total energy-change (2. order) : 0.9001227E-04 (-0.2238622E-03)
number of electron 521.9999928 magnetization
augmentation part 37.6657668 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1517
2.8446 2.0174 1.0840 1.0840 0.9318 0.9318 0.6711 0.4752 0.3249
free energy = -0.780504489567E+03 energy without entropy= -0.780559867811E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
eigenvalue-minimisations : 2968
total energy-change (2. order) : 0.3100782E-04 (-0.2062275E-04)
number of electron 521.9999928 magnetization
augmentation part 37.6660178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1461
2.9162 2.0390 1.0709 1.0709 0.9563 0.9563 0.6615 0.6615 0.6605 0.4680
free energy = -0.780504458559E+03 energy without entropy= -0.780559994502E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) : 0.5796026E-04 (-0.3679962E-05)
number of electron 521.9999928 magnetization
augmentation part 37.6659531 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3067
3.3297 2.3416 1.4839 1.4839 0.9863 0.9863 0.9592 0.9592 0.6827 0.6827
0.4779
free energy = -0.780504400599E+03 energy without entropy= -0.780560172227E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 13) ---------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) : 0.7401519E-04 (-0.2017687E-04)
number of electron 521.9999928 magnetization
augmentation part 37.6660416 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3584
3.8484 2.3836 1.9016 1.0813 1.0813 1.1662 0.9497 0.9497 0.9080 0.9080
0.6510 0.4719
free energy = -0.780504326583E+03 energy without entropy= -0.780560935951E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 14) ---------------------------------------
eigenvalue-minimisations : 2984
total energy-change (2. order) : 0.8903182E-05 (-0.1467009E-04)
number of electron 521.9999928 magnetization
augmentation part 37.6661554 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3257
4.0064 2.5120 1.8600 1.1410 1.1410 1.2141 0.9461 0.9461 0.8926 0.8926
0.6529 0.4773 0.5524
free energy = -0.780504317680E+03 energy without entropy= -0.780561383945E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 15) ---------------------------------------
eigenvalue-minimisations : 2528
total energy-change (2. order) :-0.2282672E-05 (-0.4330652E-05)
number of electron 521.9999928 magnetization
augmentation part 37.6661554 magnetization
free energy = -0.780504319963E+03 energy without entropy= -0.780561432079E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -86.9629 2 -86.9116 3 -86.8481 4 -87.0349 5 -87.2915
6 -86.7002 7 -87.6425 8 -87.2448 9 -87.0196 10 -87.3136
11 -87.0512 12 -86.5137 13 -87.4826 14 -86.5425 15 -87.3309
16 -86.6681 17 -86.8769 18 -87.5164 19 -86.9924 20 -86.8147
21 -87.5345 22 -87.4109 23 -87.7571 24 -86.6769 25 -86.8535
26 -87.2061 27 -86.8119 28 -87.1893 29 -87.1129 30 -86.9929
31 -86.7275 32 -87.0237 33 -72.6795 34 -73.0750 35 -73.0552
36 -73.5127 37 -72.9392 38 -72.9507 39 -73.1130 40 -73.0890
41 -73.3556 42 -72.7240 43 -73.3473 44 -72.6429 45 -73.3172
46 -73.5503 47 -72.8634 48 -73.4329 49 -73.0847 50 -72.6668
51 -73.1721 52 -73.0845 53 -72.6212 54 -72.6318 55 -73.4895
56 -73.3147 57 -73.4234 58 -72.8772 59 -73.5580 60 -72.8952
61 -72.7430 62 -73.5358 63 -72.6171 64 -72.9272 65 -72.6678
66 -73.4178 67 -72.9014 68 -73.4600 69 -72.8447 70 -73.2220
71 -73.5431 72 -73.3001 73 -73.0971 74 -72.9520 75 -73.3030
76 -72.7271 77 -73.4518 78 -73.6736 79 -73.0629 80 -72.9737
81 -72.9290 82 -73.1621 83 -72.7192 84 -73.2400 85 -73.3651
86 -72.8399 87 -72.9462 88 -73.0808 89 -73.7011 90 -72.8839
91 -73.1342 92 -72.9831 93 -73.0300 94 -73.0499 95 -72.9518
96 -72.6269 97 -33.0594 98 -38.4245 99 -33.1296 100 -39.7097
101 -32.6410 102 -36.8160 103 -38.6481 104 -32.8220 105 -32.5572
106 -38.3089
E-fermi : 0.9872 XC(G=0): -8.8204 alpha+bet : -9.5703
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.1415 2.00000
2 -18.8918 2.00000
3 -18.8240 2.00000
4 -18.7876 2.00000
5 -18.7374 2.00000
6 -18.6913 2.00000
7 -18.6056 2.00000
8 -18.5116 2.00000
9 -18.4200 2.00000
10 -18.3873 2.00000
11 -18.3493 2.00000
12 -18.3106 2.00000
13 -18.2855 2.00000
14 -18.2419 2.00000
15 -18.1840 2.00000
16 -18.0345 2.00000
17 -18.0283 2.00000
18 -17.9849 2.00000
19 -17.8647 2.00000
20 -17.8356 2.00000
21 -17.7945 2.00000
22 -17.7652 2.00000
23 -17.7568 2.00000
24 -17.7020 2.00000
25 -17.5775 2.00000
26 -17.5188 2.00000
27 -17.4563 2.00000
28 -17.3731 2.00000
29 -17.3649 2.00000
30 -17.3230 2.00000
31 -17.2923 2.00000
32 -17.2738 2.00000
33 -17.2379 2.00000
34 -17.2196 2.00000
35 -17.2052 2.00000
36 -17.1516 2.00000
37 -17.1126 2.00000
38 -17.0291 2.00000
39 -17.0073 2.00000
40 -16.9893 2.00000
41 -16.9653 2.00000
42 -16.9220 2.00000
43 -16.9167 2.00000
44 -16.8941 2.00000
45 -16.8565 2.00000
46 -16.8186 2.00000
47 -16.7986 2.00000
48 -16.7799 2.00000
49 -16.7703 2.00000
50 -16.7544 2.00000
51 -16.7186 2.00000
52 -16.7081 2.00000
53 -16.6859 2.00000
54 -16.6480 2.00000
55 -16.6043 2.00000
56 -16.5873 2.00000
57 -16.5686 2.00000
58 -16.5606 2.00000
59 -16.5302 2.00000
60 -16.4953 2.00000
61 -16.4653 2.00000
62 -16.3917 2.00000
63 -16.2993 2.00000
64 -16.2870 2.00000
65 -8.7848 2.00000
66 -8.3331 2.00000
67 -8.2671 2.00000
68 -8.1087 2.00000
69 -8.0053 2.00000
70 -7.9626 2.00000
71 -7.8763 2.00000
72 -7.6901 2.00000
73 -7.6247 2.00000
74 -7.5350 2.00000
75 -7.4500 2.00000
76 -7.1979 2.00000
77 -7.1392 2.00000
78 -7.0765 2.00000
79 -6.9245 2.00000
80 -6.8539 2.00000
81 -6.7803 2.00000
82 -6.7562 2.00000
83 -6.6368 2.00000
84 -6.5851 2.00000
85 -6.4698 2.00000
86 -6.3549 2.00000
87 -6.1152 2.00000
88 -6.0343 2.00000
89 -5.9143 2.00000
90 -5.8313 2.00000
91 -5.7323 2.00000
92 -5.6159 2.00000
93 -5.5455 2.00000
94 -5.5323 2.00000
95 -5.4363 2.00000
96 -5.4025 2.00000
97 -5.3794 2.00000
98 -5.2787 2.00000
99 -5.2498 2.00000
100 -5.1445 2.00000
101 -5.0904 2.00000
102 -5.0384 2.00000
103 -4.9775 2.00000
104 -4.9547 2.00000
105 -4.9375 2.00000
106 -4.9206 2.00000
107 -4.8892 2.00000
108 -4.8397 2.00000
109 -4.7943 2.00000
110 -4.7890 2.00000
111 -4.7333 2.00000
112 -4.6811 2.00000
113 -4.6626 2.00000
114 -4.6046 2.00000
115 -4.5955 2.00000
116 -4.5741 2.00000
117 -4.4874 2.00000
118 -4.4474 2.00000
119 -4.3929 2.00000
120 -4.3405 2.00000
121 -4.2978 2.00000
122 -4.2804 2.00000
123 -4.2333 2.00000
124 -4.1584 2.00000
125 -4.1179 2.00000
126 -4.0531 2.00000
127 -4.0025 2.00000
128 -3.9744 2.00000
129 -3.6441 2.00000
130 -3.4952 2.00000
131 -3.4556 2.00000
132 -3.3761 2.00000
133 -3.3683 2.00000
134 -3.0346 2.00000
135 -2.9281 2.00000
136 -2.8581 2.00000
137 -2.7355 2.00000
138 -2.7150 2.00000
139 -2.6588 2.00000
140 -2.6260 2.00000
141 -2.6155 2.00000
142 -2.5740 2.00000
143 -2.5282 2.00000
144 -2.5105 2.00000
145 -2.4788 2.00000
146 -2.4696 2.00000
147 -2.4497 2.00000
148 -2.4130 2.00000
149 -2.3999 2.00000
150 -2.3550 2.00000
151 -2.3385 2.00000
152 -2.3065 2.00000
153 -2.2680 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 ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 696.15539 696.15539 696.15539
Ewald -6198.78683 -6362.87788 -6119.58768 51.37390 -102.60837 312.09441
Hartree 4240.64456 4243.50495 4182.14963 -4.61329 -81.27861 53.63425
E(xc) -2431.84266 -2432.29362 -2430.75742 -0.22139 0.10726 0.68679
Local -5699.88803 -5587.29018 -5665.32025 -39.92192 176.99161 -304.85208
n-local -578.41088 -577.84570 -582.49695 4.48647 -2.25529 7.67823
augment 286.38266 288.57540 283.59426 -0.64035 0.41402 -3.80734
Kinetic 9703.79179 9745.05065 9664.39126 -11.11568 8.74377 -55.55800
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 18.0460139 12.9790091 28.1282321 -0.6522594 0.1144003 9.8762606
in kB 21.7131018 15.6164428 33.8441037 -0.7848035 0.1376473 11.8831922
external PRESSURE = 23.7245494 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1331.59
direct lattice vectors reciprocal lattice vectors
9.708308069 0.178809348 0.157437959 0.102996637 0.000059175 0.000421354
-0.007126106 9.871435563 0.355564017 -0.001863392 0.101306574 -0.000153554
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length of vectors
9.711230872 9.877839674 13.894385750 0.102997516 0.101323826 0.072026749
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.386E+02 0.498E+01 0.563E+02 -.420E+02 -.356E+01 -.602E+02 0.414E+01 -.190E+01 0.548E+01 -.634E-03 0.713E-03 -.115E-02
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0.671E+01 -.173E+02 0.291E+01 -.747E+01 0.202E+02 -.349E+01 0.950E+00 -.312E+01 0.591E+00 -.122E-03 -.542E-03 0.619E-03
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0.445E+02 -.196E+01 0.666E+02 -.507E+02 0.258E+01 -.771E+02 0.515E+01 -.501E+00 0.827E+01 0.203E-03 -.243E-03 -.444E-03
-----------------------------------------------------------------------------------------------
0.149E+02 -.886E+01 0.170E+03 -.242E-12 0.571E-12 0.597E-12 -.149E+02 0.887E+01 -.170E+03 -.204E-02 -.934E-02 0.530E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.14073 2.02279 0.39435 2.579964 -1.419764 2.458628
3.73343 0.94627 5.69183 -0.066257 1.779749 0.286402
0.95918 4.39388 2.43629 -0.680638 0.150619 0.963489
3.28339 3.73524 4.30702 -0.455189 -1.757990 -1.987266
1.31519 1.08349 7.05043 -0.201865 -0.240526 -0.944090
3.52967 1.11572 12.63338 -0.969474 0.499223 0.239994
1.43849 3.68284 8.61061 -0.810849 -0.194929 -0.060403
3.43182 3.76882 10.95594 1.003966 -0.427139 2.100876
1.25491 6.67578 0.33730 1.323060 -1.410186 -0.769781
3.73039 6.41196 5.22738 -0.255983 3.084848 -2.592849
0.49327 9.09551 2.03855 3.271132 1.734980 -1.155999
3.09897 0.09414 3.00603 -0.369893 -0.573507 -0.619131
1.38723 6.32184 7.07795 -0.999810 -0.948740 0.416165
3.69431 6.33041 12.45447 0.026171 -0.985313 3.313825
0.69750 8.65631 9.08040 -0.741221 0.717520 0.394445
3.21677 9.71828 10.49720 1.143122 1.228899 -0.906991
6.05269 1.40531 13.91633 -0.152380 -0.286905 1.904757
8.59758 1.23495 5.32814 1.456034 -0.684538 0.521817
5.35641 3.74870 1.91691 -1.192292 0.053064 -0.933551
8.19736 3.09318 2.78242 -0.158600 0.406146 -0.588839
6.27804 1.86567 7.32863 -1.210719 0.137904 0.316214
8.74160 1.98264 12.33092 -0.700292 -0.179171 0.530876
5.82301 4.57507 8.93498 -1.228684 -0.731909 -0.176977
8.34345 4.45176 10.63880 3.887360 -0.425682 2.439217
5.91026 6.38418 0.59239 -0.235066 -0.071042 0.279058
8.38886 6.00816 5.84607 0.234677 1.689569 0.256455
5.84661 9.06490 2.32776 -0.201284 -0.349959 -0.091419
8.06745 8.54253 4.22682 -0.906231 -0.086627 -0.202888
5.90722 6.97368 7.21878 1.225162 1.123780 -2.022125
8.35884 6.26702 13.05592 0.373211 0.573269 -0.098094
6.28273 9.46058 9.85101 -0.690525 -0.126689 0.040640
8.45031 9.11960 11.64180 3.472413 -1.539707 0.974832
0.46830 0.80652 1.22018 -0.307203 -1.013887 -0.397543
3.19287 2.37204 5.13570 -0.525088 0.034564 0.358460
1.33345 3.22692 1.44840 0.454208 -0.826262 -1.009218
3.70925 4.84602 5.32161 0.862931 -0.726650 1.147639
4.21749 3.46144 3.00467 -0.617413 -0.225187 0.647841
1.91063 4.33789 3.72530 -0.392522 -0.043657 0.385301
2.71989 0.31122 6.74593 -0.936857 -0.763220 0.615783
0.47396 1.26298 5.64748 -0.528437 0.392383 0.361584
0.36320 0.23986 8.04380 0.047726 -0.649938 0.318852
3.81919 2.35656 11.67377 0.033897 0.962259 -0.902323
1.92659 2.38376 7.77127 0.020130 1.275136 0.054540
3.33917 4.75300 12.28498 -0.147030 -0.812194 -0.985001
4.68922 4.15263 10.02823 0.704796 0.339189 -0.787531
2.07968 3.58067 10.10906 -0.971670 0.055811 -0.510624
2.60825 1.54051 13.89160 -0.841338 0.117827 -0.157095
0.19666 2.52646 13.11632 -2.212293 0.535012 -2.843389
1.14403 5.78899 1.69929 0.370290 0.880373 -0.189009
3.59885 7.17678 3.69433 2.468782 1.149288 8.526089
0.71889 8.09913 0.75618 -0.672594 2.053585 0.834570
3.80441 9.84358 4.82963 -0.000124 -1.496761 -1.244175
4.28514 9.46861 2.38560 -0.163663 0.480690 -0.294851
1.72595 9.05686 3.14591 0.049338 -0.135225 -0.296330
2.47217 6.98408 6.11995 1.254335 0.130619 -0.378946
0.19264 5.61299 6.21972 -0.002114 0.020965 0.016276
1.92426 5.11701 8.04966 0.583491 0.356051 -0.402300
3.55602 6.99012 11.09423 -0.944269 1.782680 -4.284398
0.79862 7.47754 8.01719 -0.273864 0.059557 -0.138013
2.84670 9.85353 12.06597 -0.284530 -0.650215 0.255756
4.71818 9.15544 10.14964 -0.473573 0.047416 0.496172
2.06447 8.74550 9.92270 0.416300 -0.807252 -0.559433
2.74237 6.86124 13.68135 -1.270634 -0.063014 0.376529
0.27953 5.97761 13.07462 -0.052357 -0.156458 0.729515
6.66421 0.38691 1.21091 0.074459 0.387624 -0.089104
8.41716 1.96267 3.91771 -0.372304 -0.178751 -0.214377
5.38477 2.68897 0.68204 -0.139726 0.296604 0.487676
7.72847 4.56947 5.61126 6.087181 -0.218483 5.133300
9.14626 4.36674 3.17104 0.301852 0.052183 -0.596288
6.66935 3.68074 2.80720 1.523616 -0.006995 0.849166
7.63072 1.82831 6.47102 0.505356 0.067039 0.154416
5.16439 1.19888 6.32112 1.283078 0.669560 0.680127
6.28987 1.00608 8.69409 0.741168 0.188287 -0.368966
8.53319 2.83428 10.96879 0.052013 0.289473 0.069781
5.94199 3.42385 7.75828 -0.079500 -0.057050 0.100380
7.84120 5.14585 12.04428 -0.324420 -0.418515 -0.499096
9.47931 3.72505 8.66049 1.844264 -0.182908 2.471012
7.27550 4.78735 9.58733 -2.567511 0.619209 -2.216699
7.25447 1.94726 13.06690 2.240450 0.507318 -1.182818
4.94620 0.57268 13.10633 0.752374 -0.666598 0.092278
4.99613 5.22281 1.31152 0.835737 0.100830 0.183229
8.41065 6.99146 4.53097 0.002875 -0.300013 0.183465
5.90856 7.74050 1.42506 0.040828 -0.037209 0.230249
8.38540 9.47734 5.51513 -0.022615 0.602777 0.189415
8.86953 9.02293 2.92107 -1.847929 -0.906560 0.939419
6.50135 8.74777 3.79463 -0.025298 0.210834 0.040198
7.52397 6.81966 6.99336 -0.015749 -0.505949 0.281355
5.22622 6.72270 5.75032 -0.062073 0.249025 0.133454
5.31237 6.01268 8.31338 -0.219035 -1.278586 1.223145
8.21273 7.81639 12.56402 -0.579023 0.008646 0.202063
5.60164 8.55767 7.42571 0.331136 -1.582606 4.279434
9.27057 0.43938 12.12224 -0.138543 -0.186458 -0.598890
9.24187 8.54314 10.29913 -0.471308 0.163726 0.902865
7.13894 9.79681 11.22184 -3.305857 1.441220 -0.995755
7.48621 5.95003 0.47920 0.359898 0.121172 -0.021415
5.18763 6.66001 13.04080 0.084731 -0.237125 -0.839384
6.98303 8.22497 9.45103 -0.236279 0.181925 -0.420225
5.48270 8.92005 6.60340 -0.524701 2.049178 -3.656424
8.43228 2.56989 1.40752 -0.136929 0.208709 0.627226
7.07636 4.54916 5.05073 -6.536038 -0.556186 -5.535708
3.14467 1.18850 9.47139 -0.116657 -0.609823 0.212321
2.95063 7.25565 10.33134 0.765973 -0.472192 1.570996
3.35850 6.86466 2.91544 -2.018478 -2.836073 -5.938684
2.67844 1.48715 2.76133 0.181853 -0.237610 0.006243
-0.03484 4.97274 10.29120 -0.666919 -0.109175 0.189635
9.01297 3.77620 7.85977 -1.019621 0.126790 -2.291030
-----------------------------------------------------------------------------------
total drift: 0.039939 0.003902 -0.002068
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -780.5043199629 eV
energy without entropy= -780.5614320791 energy(sigma->0) = -780.52335734
d Force =-0.7796445E+00[-0.593E+01, 0.437E+01] d Energy =-0.5328374E+00-0.247E+00
d Force =-0.5447144E+02[-0.710E+02,-0.379E+02] d Ewald =-0.5233684E+01-0.492E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: 0.532837 1 .order 0.851986 -4.496569 6.200540
(g-gl).g = 0.523E+01 g.g = 0.524E+01 gl.gl = 0.271E+02
g(Force) = 0.512E+01 g(Stress)= 0.121E+00 ortho = 0.156E-01
gamma = 0.19277
trial = 0.85749
opt step = 0.39863 (harmonic = 0.36045) maximal distance =0.03100068
next E = -782.114417 (d E = -1.07726)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 2528
total energy-change (2. order) :-0.1317805E+01 (-0.2146156E+02)
number of electron 522.0000119 magnetization
augmentation part 37.6924724 magnetization
free energy = -0.781822122307E+03 energy without entropy= -0.781887532945E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 3000
total energy-change (2. order) :-0.4188436E+00 (-0.6036356E+00)
number of electron 522.0000119 magnetization
augmentation part 37.6027531 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9396
0.9396
free energy = -0.782240965956E+03 energy without entropy= -0.782308303636E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) : 0.9918383E-01 (-0.2555452E-01)
number of electron 522.0000118 magnetization
augmentation part 37.5337821 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2674
1.1182 1.4166
free energy = -0.782141782126E+03 energy without entropy= -0.782211346236E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 2952
total energy-change (2. order) : 0.3160309E-01 (-0.1163901E-01)
number of electron 522.0000118 magnetization
augmentation part 37.5373949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3184
2.0417 0.9568 0.9568
free energy = -0.782110179033E+03 energy without entropy= -0.782179006924E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 3176
total energy-change (2. order) : 0.2821264E-02 (-0.3001612E-02)
number of electron 522.0000118 magnetization
augmentation part 37.5336596 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2978
2.3408 1.0428 1.0428 0.7648
free energy = -0.782107357768E+03 energy without entropy= -0.782177634905E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 2968
total energy-change (2. order) : 0.4066905E-03 (-0.1239381E-02)
number of electron 522.0000118 magnetization
augmentation part 37.5364599 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1858
2.4124 1.0867 1.0867 0.6717 0.6717
free energy = -0.782106951078E+03 energy without entropy= -0.782178230174E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.5139786E-03 (-0.3492630E-03)
number of electron 522.0000118 magnetization
augmentation part 37.5360780 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1773
2.4147 1.1675 1.1675 0.9124 0.9124 0.4894
free energy = -0.782106437099E+03 energy without entropy= -0.782178162091E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.5176821E-03 (-0.1012873E-03)
number of electron 522.0000118 magnetization
augmentation part 37.5374874 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2668
2.5288 1.8901 1.1797 0.9820 0.9820 0.8627 0.4425
free energy = -0.782105919417E+03 energy without entropy= -0.782177985089E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) : 0.4004627E-03 (-0.5670892E-04)
number of electron 522.0000118 magnetization
augmentation part 37.5384406 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2555
2.6842 1.8657 1.2351 0.9834 0.9834 0.9270 0.9270 0.4385
free energy = -0.782105518954E+03 energy without entropy= -0.782178194475E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 10) ---------------------------------------
eigenvalue-minimisations : 3040
total energy-change (2. order) : 0.3100530E-04 (-0.6443366E-04)
number of electron 522.0000118 magnetization
augmentation part 37.5392532 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2106
2.7558 2.0070 1.2004 1.2004 0.9807 0.9807 0.8506 0.4390 0.4810
free energy = -0.782105487949E+03 energy without entropy= -0.782178350345E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 11) ---------------------------------------
eigenvalue-minimisations : 2952
total energy-change (2. order) : 0.1987757E-04 (-0.1234098E-04)
number of electron 522.0000118 magnetization
augmentation part 37.5388491 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2664
2.9428 2.3115 1.3052 1.3052 0.8525 0.8525 0.9308 0.8625 0.8625 0.4384
free energy = -0.782105468072E+03 energy without entropy= -0.782178395119E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 12) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.1975861E-04 (-0.1389022E-05)
number of electron 522.0000118 magnetization
augmentation part 37.5389163 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4049
3.8667 2.4994 1.6306 1.4250 0.9903 0.9903 1.0502 1.0502 0.7565 0.7565
0.4385
free energy = -0.782105448313E+03 energy without entropy= -0.782178473083E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 13) ---------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) : 0.6891853E-05 (-0.3765141E-05)
number of electron 522.0000118 magnetization
augmentation part 37.5389163 magnetization
free energy = -0.782105441421E+03 energy without entropy= -0.782178554367E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
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6 -86.9426 7 -87.5464 8 -87.3106 9 -87.1827 10 -87.1804
11 -86.9931 12 -86.6246 13 -87.4047 14 -86.9505 15 -87.3267
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21 -87.3098 22 -87.2576 23 -87.4286 24 -86.7042 25 -87.1065
26 -87.1466 27 -86.9551 28 -87.2055 29 -87.0403 30 -87.1286
31 -86.6439 32 -87.0550 33 -72.8410 34 -73.1271 35 -73.1072
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41 -73.3581 42 -72.9964 43 -73.3624 44 -72.9909 45 -73.2915
46 -73.4888 47 -73.1728 48 -73.2119 49 -73.2309 50 -72.9586
51 -73.0323 52 -73.0066 53 -72.7661 54 -72.7103 55 -73.2719
56 -73.3052 57 -73.3263 58 -72.9031 59 -73.4006 60 -72.9491
61 -72.9275 62 -73.4563 63 -73.0115 64 -73.0089 65 -72.9174
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81 -73.3321 82 -73.1697 83 -72.9553 84 -73.2258 85 -73.0030
86 -72.9379 87 -72.9513 88 -73.0191 89 -73.3389 90 -72.8864
91 -73.0108 92 -72.9767 93 -73.1310 94 -72.6521 95 -73.0452
96 -72.9122 97 -32.9269 98 -37.6370 99 -33.3876 100 -37.9950
101 -32.9430 102 -37.1253 103 -37.5821 104 -32.9162 105 -32.8871
106 -37.7751
E-fermi : 0.8552 XC(G=0): -8.8071 alpha+bet : -9.5280
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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248 0.2098 2.00005
249 0.2168 2.00006
250 0.2906 2.00049
251 0.3000 2.00062
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253 0.3695 2.00317
254 0.4114 2.00740
255 0.4668 2.01920
256 0.4743 2.02151
257 0.5290 2.04329
258 0.6041 2.07063
259 0.6482 2.05675
260 0.6554 2.05002
261 0.7417 1.81001
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263 7.0736 0.00000
264 7.4934 0.00000
265 7.7929 0.00000
266 7.8404 0.00000
267 7.9791 0.00000
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269 8.0881 0.00000
270 8.1717 0.00000
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272 8.3267 0.00000
273 8.3974 0.00000
274 8.5712 0.00000
275 8.6269 0.00000
276 8.7262 0.00000
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280 8.9236 0.00000
281 8.9638 0.00000
282 9.0492 0.00000
283 9.1627 0.00000
284 9.1965 0.00000
285 9.2209 0.00000
286 9.2574 0.00000
287 9.3112 0.00000
288 9.3382 0.00000
289 9.4257 0.00000
290 9.4556 0.00000
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292 9.5376 0.00000
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294 9.5821 0.00000
295 9.6277 0.00000
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297 9.7138 0.00000
298 9.7723 0.00000
299 9.8091 0.00000
300 9.8473 0.00000
301 9.8913 0.00000
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304 10.0027 0.00000
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308 10.1138 0.00000
309 10.2080 0.00000
310 10.2383 0.00000
311 10.2801 0.00000
312 10.3021 0.00000
313 10.3219 0.00000
314 10.3620 0.00000
315 10.4325 0.00000
316 10.4988 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -18.6588 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
18.840 26.289 0.003 -0.004 0.001 0.005 -0.008 0.003
26.289 36.686 0.004 -0.006 0.002 0.007 -0.011 0.004
0.003 0.004 4.228 0.000 0.000 7.883 0.001 0.000
-0.004 -0.006 0.000 4.229 0.000 0.001 7.884 0.000
0.001 0.002 0.000 0.000 4.228 0.000 0.000 7.883
0.005 0.007 7.883 0.001 0.000 14.707 0.001 0.001
-0.008 -0.011 0.001 7.884 0.000 0.001 14.708 0.001
0.003 0.004 0.000 0.000 7.883 0.001 0.001 14.706
total augmentation occupancy for first ion, spin component: 1
13.570 -7.209 0.344 0.654 -0.066 -0.131 -0.259 0.031
-7.209 3.962 -0.230 -0.410 0.022 0.081 0.152 -0.015
0.344 -0.230 6.249 -0.085 -0.116 -2.070 0.034 0.042
0.654 -0.410 -0.085 6.209 0.182 0.033 -2.053 -0.070
-0.066 0.022 -0.116 0.182 6.165 0.042 -0.069 -2.042
-0.131 0.081 -2.070 0.033 0.042 0.705 -0.013 -0.016
-0.259 0.152 0.034 -2.053 -0.069 -0.013 0.700 0.027
0.031 -0.015 0.042 -0.070 -2.042 -0.016 0.027 0.696
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 693.07909 693.07909 693.07909
Ewald -6211.68755 -6365.52920 -6111.05470 49.93345 -130.74986 286.70830
Hartree 4227.96755 4244.54457 4185.41175 -2.64861 -95.44470 46.52018
E(xc) -2428.96062 -2429.35015 -2427.73835 -0.24866 0.05609 0.79627
Local -5674.41630 -5584.20842 -5680.34207 -42.15333 217.12400 -279.37780
n-local -579.82243 -579.80549 -582.76253 5.08146 -1.98012 6.72328
augment 286.19513 288.19345 283.14239 -0.68824 0.57179 -3.62252
Kinetic 9693.38033 9734.47903 9644.83103 -12.05008 11.14205 -57.52640
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.7352083 1.4028737 4.5666103 -2.7740228 0.7192440 0.2213033
in kB 6.8701526 1.6804893 5.4703000 -3.3229760 0.8615757 0.2650971
external PRESSURE = 4.6736473 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1337.50
direct lattice vectors reciprocal lattice vectors
9.716207524 0.185953542 0.173679855 0.102916598 -0.000015165 0.000252186
0.000591815 9.881328458 0.352675870 -0.001934928 0.101205044 -0.000110956
-0.034134066 0.014620578 13.930918310 -0.001234099 -0.002561923 0.071782442
length of vectors
9.719538675 9.887620174 13.930967800 0.102916908 0.101223599 0.071838746
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.282E+01 -.203E+02 0.915E+01 0.253E+01 0.235E+02 -.108E+02 0.144E+00 -.303E+01 0.152E+01 -.870E-04 0.164E-03 0.405E-03
0.392E+02 0.387E+01 0.599E+02 -.438E+02 -.199E+01 -.654E+02 0.450E+01 -.214E+01 0.622E+01 -.182E-03 -.102E-03 0.590E-03
0.216E+02 0.292E+02 0.762E+02 -.243E+02 -.328E+02 -.853E+02 0.232E+01 0.293E+01 0.831E+01 -.376E-03 0.656E-03 0.264E-03
0.621E+01 -.171E+02 0.208E+01 -.692E+01 0.198E+02 -.263E+01 0.922E+00 -.310E+01 0.508E+00 -.342E-03 -.382E-03 -.429E-03
-.209E+02 -.263E+02 -.366E+01 0.234E+02 0.279E+02 0.348E+01 -.275E+01 -.157E+01 0.394E+00 0.261E-04 0.265E-03 0.785E-03
0.431E+02 -.587E+00 0.614E+02 -.478E+02 0.968E+00 -.688E+02 0.466E+01 -.357E+00 0.709E+01 -.269E-03 -.313E-03 0.410E-03
-----------------------------------------------------------------------------------------------
0.228E+02 -.847E+01 0.195E+03 -.362E-12 0.255E-12 -.455E-12 -.228E+02 0.855E+01 -.194E+03 0.630E-03 -.808E-02 -.865E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.16621 2.00685 0.41721 0.392311 -0.407822 0.486040
3.74010 0.94683 5.71526 0.515355 0.933256 0.208944
0.94643 4.40028 2.45896 0.044675 -0.040377 0.076132
3.30677 3.73914 4.30002 -0.451135 -0.682754 -0.473672
1.30421 1.09256 7.05499 0.273250 -0.265324 -0.252197
3.54896 1.12765 12.66190 -0.566988 0.047633 0.303157
1.45304 3.66980 8.63159 -0.184182 0.347935 0.110813
3.45574 3.76659 10.99967 0.634090 -0.116499 0.764625
1.29813 6.64766 0.31935 -0.296039 0.234975 -0.057767
3.74989 6.45593 5.21314 -0.266393 0.725264 -0.809179
0.52595 9.10754 2.02465 1.126222 0.811120 -0.225353
3.09286 0.09722 2.99905 -0.355187 -0.435186 0.007850
1.40241 6.30900 7.09312 -0.427506 -0.205451 0.182804
3.73951 6.31441 12.50478 -0.404056 0.123522 0.903691
0.72325 8.67059 9.10038 -0.431859 0.067430 0.166698
3.25719 9.73341 10.51491 0.178134 0.627133 -0.245061
6.07225 1.40078 13.96974 0.578247 -0.010815 0.701522
8.62253 1.24481 5.33781 0.477055 -0.487070 0.782548
5.37417 3.75625 1.91507 -0.830510 -0.000697 -0.180719
8.21234 3.10548 2.78008 0.004802 0.071479 0.149889
6.28381 1.86804 7.36894 -0.360321 0.477152 -0.044718
8.75601 1.98871 12.38456 0.061011 -0.154953 0.169484
5.82101 4.56878 8.96616 -0.117810 -0.176815 -0.170951
8.40575 4.44847 10.69653 0.921608 0.024967 0.542997
5.90076 6.39221 0.62346 0.385802 0.129314 -0.186623
8.41642 6.02593 5.87666 -0.137193 0.716563 0.075411
5.86911 9.07907 2.33370 -0.137334 -0.355995 0.205343
8.07383 8.55666 4.26684 -0.023725 -0.001791 -0.714828
5.93881 6.98617 7.23343 0.321500 0.409367 -0.804178
8.39123 6.28097 13.11034 0.252958 0.222383 -0.203984
6.30558 9.46202 9.88562 -0.171566 0.275607 -0.068345
8.53201 9.12157 11.67942 0.457491 -0.320095 0.582492
0.47209 0.80740 1.25864 -0.110970 -0.368945 -0.976343
3.22148 2.38080 5.14999 -0.562275 -0.172224 0.294776
1.33509 3.21953 1.45392 0.296709 -0.037030 -0.399077
3.71639 4.84838 5.37267 0.522170 -0.240450 -0.094057
4.24021 3.47559 3.01239 -0.421169 -0.266592 0.301149
1.92325 4.34583 3.72591 -0.183636 -0.102437 0.429766
2.72134 0.31457 6.81028 -0.168367 -0.436544 -0.529725
0.47385 1.23984 5.65219 -0.018916 0.634686 0.447437
0.38764 0.23225 8.07132 -0.171086 -0.219051 0.053091
3.83509 2.37647 11.70922 0.166733 0.079968 -0.402959
1.95737 2.37183 7.81880 -0.260012 0.760681 -0.477864
3.36740 4.73784 12.31761 -0.099191 -0.030016 -0.447911
4.71191 4.15672 10.06713 0.200872 0.123491 -0.360078
2.10693 3.57733 10.12629 -0.686775 0.112202 -0.138471
2.64610 1.54416 13.94716 -0.506739 -0.084114 -0.470594
0.20348 2.55664 13.12748 -0.507276 -0.484674 -0.620217
1.13997 5.80048 1.69852 0.421353 0.267034 0.047034
3.61025 7.20099 3.74899 0.770265 -0.470504 1.962013
0.71153 8.10008 0.75235 0.024276 0.944070 0.401395
3.84308 9.84474 4.81189 -0.359871 -0.495724 0.130276
4.31311 9.46872 2.42611 -0.344158 0.464764 -0.753465
1.71317 9.07777 3.15593 0.850186 -0.164615 -0.101516
2.49042 6.99470 6.11943 0.617035 -0.030544 0.150774
0.20353 5.61914 6.23893 0.102913 -0.051548 -0.048481
1.91910 5.12092 8.08249 0.708192 0.095435 -0.368619
3.55714 7.00814 11.10857 0.257393 0.319374 -1.069656
0.82057 7.47500 8.03607 -0.233213 0.358565 0.112800
2.87890 9.86602 12.09267 -0.149116 -0.359389 0.285263
4.73169 9.18157 10.17243 0.132996 -0.303566 0.364847
2.07921 8.76887 9.96670 0.338381 -0.701344 -0.653599
2.78091 6.87647 13.71469 -0.735886 -0.275735 0.243780
0.31547 5.99748 13.09309 -0.105603 -0.429642 0.712712
6.65795 0.39027 1.20904 0.273392 0.374140 0.106950
8.43492 1.99306 3.93613 -0.286812 -0.424575 -0.154560
5.39257 2.69672 0.69156 -0.119268 0.240030 0.326077
7.76540 4.54749 5.67193 1.809839 0.303593 1.226797
9.16234 4.36030 3.20839 0.107051 0.299931 -0.613228
6.69089 3.67208 2.83203 0.542819 0.312786 0.264622
7.64291 1.83504 6.48807 0.517733 -0.052613 0.181100
5.20211 1.19758 6.35887 -0.372261 0.255375 -0.214874
6.28983 1.01531 8.72588 0.734626 -0.339657 0.126291
8.55316 2.82841 11.01120 0.156180 0.413589 -0.023655
5.97734 3.43527 7.78872 -0.293446 -0.349106 -0.026218
7.85956 5.15329 12.09068 0.049043 -0.216893 -0.323725
9.52612 3.74016 8.70418 0.090776 -0.204088 0.536952
7.28916 4.80834 9.60027 -0.690035 -0.038473 -0.329826
7.29623 1.94875 13.09587 0.411965 0.134102 0.009173
4.96969 0.56222 13.14746 0.437813 -0.206344 0.056114
4.98423 5.22503 1.31078 0.808824 0.054588 0.323034
8.43711 6.99408 4.55204 -0.139302 -0.009186 0.145009
5.92451 7.76117 1.42900 -0.055646 -0.234775 0.209775
8.42075 9.49171 5.55906 -0.241532 0.360183 -0.233421
8.87218 9.05142 2.94351 -0.753812 -0.791813 0.593733
6.52475 8.75705 3.79532 -0.206906 0.192651 0.235093
7.54344 6.83094 7.00708 0.128383 -0.334267 0.365407
5.24397 6.71113 5.77933 0.050251 0.524963 0.000800
5.32566 6.01532 8.35840 0.100401 -0.465904 0.249877
8.26050 7.82057 12.60057 -0.603078 0.112640 0.204285
5.63259 8.57520 7.47342 -0.012401 -0.766179 1.507584
9.28515 0.44407 12.18021 0.151002 -0.264350 -0.590798
9.26509 8.55619 10.32828 -0.052776 0.035679 0.588364
7.15935 9.81707 11.24780 -1.185910 0.362610 -0.229801
7.48355 5.95266 0.50321 0.372527 0.209708 -0.268744
5.21261 6.67909 13.10049 0.100592 -0.366423 -0.882313
7.02295 8.22814 9.49739 -0.382328 0.201715 -0.464692
5.50031 8.92318 6.60049 -0.172046 0.980952 -1.109674
8.44123 2.57847 1.43118 -0.046732 0.110033 0.211143
7.07266 4.56974 5.04985 -1.954571 -0.321513 -1.611024
3.16970 1.15752 9.51655 -0.144817 0.142573 -0.125753
2.98635 7.26526 10.35521 -0.016930 -0.265797 0.692498
3.36567 6.87056 2.89659 -0.383656 -0.696843 -0.811031
2.68065 1.50288 2.77536 0.215911 -0.381799 -0.046032
-0.02128 4.96621 10.31104 -0.235654 0.066456 0.214086
9.02225 3.78345 7.88036 0.042868 0.023263 -0.322742
-----------------------------------------------------------------------------------
total drift: 0.054899 0.072881 0.033580
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -782.1054414211 eV
energy without entropy= -782.1785543670 energy(sigma->0) = -782.12981240
d Force = 0.1586811E+01[-0.202E-01, 0.319E+01] d Energy = 0.1601121E+01-0.143E-01
d Force = 0.3338952E+02[ 0.285E+02, 0.383E+02] d Ewald = 0.7019007E+01 0.264E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 2528
total energy-change (2. order) : 0.1719005E+00 (-0.6282336E+02)
number of electron 522.0000153 magnetization
augmentation part 37.5091414 magnetization
free energy = -0.781933547778E+03 energy without entropy= -0.782000923321E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 2984
total energy-change (2. order) :-0.1206143E+01 (-0.1514484E+01)
number of electron 522.0000153 magnetization
augmentation part 37.6272156 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8737
0.8737
free energy = -0.783139690638E+03 energy without entropy= -0.783199454489E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 3000
total energy-change (2. order) : 0.1681482E+00 (-0.3983951E-01)
number of electron 522.0000154 magnetization
augmentation part 37.5518116 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2369
1.0873 1.3866
free energy = -0.782971542426E+03 energy without entropy= -0.783026591257E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 2960
total energy-change (2. order) : 0.6139686E-01 (-0.3746893E-01)
number of electron 522.0000153 magnetization
augmentation part 37.5187671 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1501
1.8390 1.0161 0.5952
free energy = -0.782910145564E+03 energy without entropy= -0.782954288031E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 3136
total energy-change (2. order) : 0.1306855E-01 (-0.1541886E-01)
number of electron 522.0000154 magnetization
augmentation part 37.5112587 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0907
2.0030 0.9165 0.9165 0.5266
free energy = -0.782897077018E+03 energy without entropy= -0.782941546636E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) : 0.1914904E-02 (-0.2261654E-02)
number of electron 522.0000154 magnetization
augmentation part 37.5177654 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1123
2.1640 1.0449 1.0449 0.7433 0.5641
free energy = -0.782895162114E+03 energy without entropy= -0.782937603973E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) : 0.1461598E-02 (-0.4453521E-03)
number of electron 522.0000154 magnetization
augmentation part 37.5187148 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1918
2.4090 1.2679 1.2679 0.8310 0.8310 0.5437
free energy = -0.782893700516E+03 energy without entropy= -0.782935116220E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 8) ---------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) : 0.1250686E-02 (-0.1537288E-03)
number of electron 522.0000154 magnetization
augmentation part 37.5205189 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2528
2.5282 1.8517 1.0545 1.0545 0.9891 0.5727 0.7185
free energy = -0.782892449830E+03 energy without entropy= -0.782933189676E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 9) ---------------------------------------
eigenvalue-minimisations : 3088
total energy-change (2. order) : 0.5558481E-03 (-0.1833059E-03)
number of electron 522.0000154 magnetization
augmentation part 37.5229949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1953
2.6211 1.8200 1.0957 1.0957 0.9670 0.5682 0.6974 0.6974
free energy = -0.782891893982E+03 energy without entropy= -0.782931857770E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 10) ---------------------------------------
eigenvalue-minimisations : 2960
total energy-change (2. order) : 0.4327697E-04 (-0.1156975E-03)
number of electron 522.0000154 magnetization
augmentation part 37.5199374 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1062
2.5785 1.9044 1.0930 1.0930 0.9326 0.7015 0.5763 0.5382 0.5382
free energy = -0.782891850705E+03 energy without entropy= -0.782931681040E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 11) ---------------------------------------
eigenvalue-minimisations : 2888
total energy-change (2. order) : 0.5111302E-05 (-0.1348784E-04)
number of electron 522.0000154 magnetization
augmentation part 37.5208226 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9974
2.5839 1.9011 1.0933 1.0933 0.9354 0.6949 0.5778 0.4841 0.4841 0.1258
free energy = -0.782891845594E+03 energy without entropy= -0.782931668501E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 12) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.8809424E-05 (-0.2446795E-06)
number of electron 522.0000154 magnetization
augmentation part 37.5208226 magnetization
free energy = -0.782891836784E+03 energy without entropy= -0.782931656190E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -87.3541 2 -86.9784 3 -87.1639 4 -87.1053 5 -87.2344
6 -86.9987 7 -87.3234 8 -87.2733 9 -87.4296 10 -87.0304
11 -87.5474 12 -86.6950 13 -87.3059 14 -86.9377 15 -87.1609
16 -86.7132 17 -87.0636 18 -87.4155 19 -87.3268 20 -86.8239
21 -87.5657 22 -87.3746 23 -87.2430 24 -86.4978 25 -87.2670
26 -86.9529 27 -87.1828 28 -87.1703 29 -86.7823 30 -87.2165
31 -86.2794 32 -87.0637 33 -73.3271 34 -73.2677 35 -73.4048
36 -73.0655 37 -73.3081 38 -73.1842 39 -73.0202 40 -73.1349
41 -73.2310 42 -72.9573 43 -73.0837 44 -72.9404 45 -73.0657
46 -73.2074 47 -73.3933 48 -73.4333 49 -73.3514 50 -73.1168
51 -73.5502 52 -73.0100 53 -72.8495 54 -73.1989 55 -73.1452
56 -73.1344 57 -73.1691 58 -72.6599 59 -73.3393 60 -72.9660
61 -72.5704 62 -73.2189 63 -73.1942 64 -73.3219 65 -72.9312
66 -73.2240 67 -73.2098 68 -73.1569 69 -73.0070 70 -73.2084
71 -73.3826 72 -73.5845 73 -72.8973 74 -72.7912 75 -73.2160
76 -72.7237 77 -73.2047 78 -73.0823 79 -73.1372 80 -72.9090
81 -73.3442 82 -73.1856 83 -73.1489 84 -73.1787 85 -73.4636
86 -73.0165 87 -72.8080 88 -72.8358 89 -73.0513 90 -73.1626
91 -72.8795 92 -73.0865 93 -73.0051 94 -72.5561 95 -73.1640
96 -72.9450 97 -32.5444 98 -36.7359 99 -33.2195 100 -36.7872
101 -32.9250 102 -37.0025 103 -37.2877 104 -33.0548 105 -32.5966
106 -37.5898
E-fermi : 1.0359 XC(G=0): -8.8093 alpha+bet : -9.5302
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.0249 2.00000
2 -18.8447 2.00000
3 -18.6754 2.00000
4 -18.6317 2.00000
5 -18.5967 2.00000
6 -18.5666 2.00000
7 -18.5441 2.00000
8 -18.4384 2.00000
9 -18.3588 2.00000
10 -18.3486 2.00000
11 -18.2753 2.00000
12 -18.1357 2.00000
13 -18.1034 2.00000
14 -18.0762 2.00000
15 -18.0460 2.00000
16 -18.0256 2.00000
17 -17.9977 2.00000
18 -17.9663 2.00000
19 -17.8406 2.00000
20 -17.7905 2.00000
21 -17.7207 2.00000
22 -17.6879 2.00000
23 -17.5895 2.00000
24 -17.5389 2.00000
25 -17.5166 2.00000
26 -17.4930 2.00000
27 -17.4377 2.00000
28 -17.4104 2.00000
29 -17.3113 2.00000
30 -17.2440 2.00000
31 -17.1857 2.00000
32 -17.1629 2.00000
33 -17.1429 2.00000
34 -17.1289 2.00000
35 -17.1258 2.00000
36 -17.0699 2.00000
37 -17.0507 2.00000
38 -17.0342 2.00000
39 -17.0166 2.00000
40 -17.0051 2.00000
41 -16.9693 2.00000
42 -16.9424 2.00000
43 -16.9135 2.00000
44 -16.9029 2.00000
45 -16.8824 2.00000
46 -16.8609 2.00000
47 -16.8565 2.00000
48 -16.8323 2.00000
49 -16.8213 2.00000
50 -16.8103 2.00000
51 -16.7991 2.00000
52 -16.7722 2.00000
53 -16.7639 2.00000
54 -16.7517 2.00000
55 -16.7250 2.00000
56 -16.7210 2.00000
57 -16.6845 2.00000
58 -16.6589 2.00000
59 -16.6130 2.00000
60 -16.5912 2.00000
61 -16.5721 2.00000
62 -16.5212 2.00000
63 -16.4938 2.00000
64 -16.3865 2.00000
65 -8.7928 2.00000
66 -8.3269 2.00000
67 -8.1684 2.00000
68 -8.0946 2.00000
69 -7.9812 2.00000
70 -7.9233 2.00000
71 -7.8182 2.00000
72 -7.7442 2.00000
73 -7.6805 2.00000
74 -7.5615 2.00000
75 -7.3428 2.00000
76 -7.1476 2.00000
77 -7.0473 2.00000
78 -6.9529 2.00000
79 -6.9430 2.00000
80 -6.8421 2.00000
81 -6.8145 2.00000
82 -6.6709 2.00000
83 -6.6240 2.00000
84 -6.5678 2.00000
85 -6.5043 2.00000
86 -6.1164 2.00000
87 -6.1067 2.00000
88 -5.9832 2.00000
89 -5.8577 2.00000
90 -5.7758 2.00000
91 -5.7294 2.00000
92 -5.6313 2.00000
93 -5.5579 2.00000
94 -5.5313 2.00000
95 -5.4523 2.00000
96 -5.3685 2.00000
97 -5.3167 2.00000
98 -5.2331 2.00000
99 -5.1870 2.00000
100 -5.1312 2.00000
101 -5.1049 2.00000
102 -5.0594 2.00000
103 -5.0323 2.00000
104 -4.9901 2.00000
105 -4.9033 2.00000
106 -4.9004 2.00000
107 -4.8643 2.00000
108 -4.8039 2.00000
109 -4.7561 2.00000
110 -4.7546 2.00000
111 -4.7198 2.00000
112 -4.6738 2.00000
113 -4.6378 2.00000
114 -4.6191 2.00000
115 -4.5745 2.00000
116 -4.5415 2.00000
117 -4.5257 2.00000
118 -4.4562 2.00000
119 -4.4240 2.00000
120 -4.4170 2.00000
121 -4.3293 2.00000
122 -4.3086 2.00000
123 -4.2388 2.00000
124 -4.1999 2.00000
125 -4.1888 2.00000
126 -4.1382 2.00000
127 -4.0521 2.00000
128 -3.9846 2.00000
129 -3.7161 2.00000
130 -3.6684 2.00000
131 -3.4630 2.00000
132 -3.1935 2.00000
133 -3.1216 2.00000
134 -2.8783 2.00000
135 -2.8130 2.00000
136 -2.7878 2.00000
137 -2.7657 2.00000
138 -2.7401 2.00000
139 -2.6589 2.00000
140 -2.6447 2.00000
141 -2.6027 2.00000
142 -2.5831 2.00000
143 -2.5598 2.00000
144 -2.5161 2.00000
145 -2.4986 2.00000
146 -2.4681 2.00000
147 -2.4448 2.00000
148 -2.3842 2.00000
149 -2.3713 2.00000
150 -2.3583 2.00000
151 -2.3172 2.00000
152 -2.3041 2.00000
153 -2.2802 2.00000
154 -2.2578 2.00000
155 -2.2085 2.00000
156 -2.1858 2.00000
157 -2.1654 2.00000
158 -2.0815 2.00000
159 -2.0457 2.00000
160 -2.0248 2.00000
161 -1.9827 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 ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 693.23692 693.23692 693.23692
Ewald -6222.98560 -6330.97909 -6147.61692 42.36516 -110.32878 254.30324
Hartree 4229.03066 4228.61864 4183.77738 -1.72339 -94.44623 46.67996
E(xc) -2428.65970 -2429.45995 -2427.68059 -0.22202 0.04619 0.80713
Local -5667.01196 -5595.39688 -5652.66948 -35.94279 198.22324 -253.14904
n-local -579.84478 -573.23189 -580.87370 4.15199 -0.87076 5.88247
augment 285.91524 287.62515 283.60206 -0.42696 0.41131 -3.28122
Kinetic 9687.98076 9728.13732 9652.19082 -7.96143 8.44373 -53.09515
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3384588 8.5502243 3.9665030 0.2405630 1.4786924 -1.8526075
in kB -2.8018560 10.2445664 4.7525190 0.2882338 1.7717152 -2.2197267
external PRESSURE = 4.0650765 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1337.19
direct lattice vectors reciprocal lattice vectors
9.727786832 0.169731714 0.158953269 0.102788913 0.000156440 0.000407727
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length of vectors
9.730565844 9.883130127 13.917569125 0.102789841 0.101268320 0.071908458
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.163E+02 -.698E+02 0.401E+02 -.185E+02 0.824E+02 -.468E+02 0.369E+01 -.123E+02 0.608E+01 0.727E-02 -.122E-01 0.372E-01
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0.667E+01 -.178E+02 0.305E+01 -.745E+01 0.207E+02 -.364E+01 0.874E+00 -.312E+01 0.570E+00 -.702E-03 -.110E-02 -.140E-02
-.217E+02 -.266E+02 -.305E+01 0.243E+02 0.283E+02 0.280E+01 -.279E+01 -.154E+01 0.373E+00 -.833E-03 0.480E-03 0.412E-02
0.417E+02 -.222E+01 0.632E+02 -.463E+02 0.277E+01 -.713E+02 0.450E+01 -.504E+00 0.744E+01 0.476E-03 -.130E-02 -.287E-02
-----------------------------------------------------------------------------------------------
0.407E+02 -.156E+02 0.172E+03 -.298E-12 0.518E-12 0.497E-12 -.407E+02 0.156E+02 -.172E+03 0.915E-03 0.916E-02 -.291E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.15627 2.00731 0.41415 0.943514 -0.045976 0.236847
3.75964 0.97898 5.70979 -1.742426 -0.269388 -0.688019
0.95842 4.39437 2.44475 -0.444765 0.222211 0.723122
3.27066 3.70989 4.29746 -0.069039 -0.275039 -0.024312
1.32721 1.07491 7.05282 -0.218361 0.242815 0.011122
3.51621 1.11812 12.66610 0.848915 -0.001517 -0.582754
1.43205 3.69793 8.63008 -0.552878 -0.155790 -0.323720
3.46000 3.76570 11.00403 -0.078057 -0.027668 -0.532060
1.24108 6.68592 0.33709 0.671826 -0.828242 0.031002
3.72272 6.44070 5.20741 0.562694 0.454677 0.505396
0.52806 9.13019 2.03543 0.137971 0.396681 0.860204
3.09204 0.07597 3.01120 1.116440 0.160019 0.029509
1.36905 6.31747 7.09813 0.002548 -0.119211 0.132014
3.68279 6.33725 12.51102 -0.064975 -0.104432 -0.239471
0.67596 8.66502 9.10385 -0.194017 0.551910 0.616738
3.22228 9.74608 10.50813 0.696964 -0.218181 -0.735600
6.08647 1.40308 13.96669 -0.668909 0.044323 0.634232
8.63228 1.21084 5.36677 0.961299 0.238262 -0.534997
5.33339 3.74606 1.91468 0.496909 -0.157191 0.542307
8.21153 3.09043 2.79377 -0.040987 0.057536 -0.249199
6.27623 1.88003 7.34076 -0.107045 -0.702783 0.550843
8.76086 1.97266 12.35950 -0.961454 -0.215264 -0.609743
5.82661 4.56721 8.94537 -1.054695 -0.333494 -0.310892
8.39240 4.44934 10.67919 1.395394 -0.021225 -0.130332
5.93004 6.38666 0.58932 -0.187685 -0.235380 -0.346006
8.39593 6.03137 5.86124 0.867809 1.592755 0.728595
5.84524 9.05150 2.34197 -0.281010 0.492841 -0.181529
8.07506 8.54023 4.21105 -1.561326 -0.419335 2.075978
5.92561 6.98858 7.20326 0.474110 -0.740869 -0.102592
8.38081 6.27381 13.07295 -0.158259 -0.133348 -0.523119
6.28121 9.47181 9.86805 -0.367700 -1.060200 0.024099
8.47836 9.10705 11.68592 0.343830 0.112674 -0.754391
0.46468 0.79314 1.18737 -0.431545 -0.877775 0.078648
3.17732 2.36531 5.15607 -0.608138 0.416328 -0.012158
1.34416 3.22599 1.43703 0.403147 -0.363194 -0.518741
3.73200 4.83726 5.32949 0.538071 -0.424780 0.121282
4.20784 3.45037 3.02204 -0.010094 -0.313348 -0.281279
1.90407 4.33554 3.74838 -0.826114 -0.020310 -0.202938
2.71954 0.29437 6.73917 -0.506670 -0.340844 0.420007
0.47337 1.28740 5.67351 -0.454365 0.233616 0.066820
0.35868 0.23337 8.05946 0.287143 -0.162054 -0.049658
3.83214 2.36037 11.67938 -0.002540 -0.219295 0.005532
1.91996 2.41279 7.76814 -0.037840 0.370140 -0.297324
3.33935 4.75366 12.29043 -0.148350 -0.080154 -0.090957
4.70347 4.15727 10.03342 -0.276496 -0.148800 0.097001
2.05650 3.58704 10.12168 0.508964 0.144603 0.715596
2.59543 1.53922 13.89857 -0.683913 0.172016 0.311123
0.17718 2.51367 13.11531 -0.288692 0.276959 -0.605902
1.15633 5.80126 1.70523 0.389214 0.627506 -0.030624
3.62821 7.16096 3.77615 -0.005435 -0.374617 -1.181172
0.71319 8.13746 0.77419 -0.181782 0.698782 0.042062
3.79056 9.82770 4.84449 -0.028780 -0.587477 -0.738514
4.27280 9.48685 2.36548 0.200019 0.179250 -0.093299
1.75206 9.05479 3.14978 -1.118240 -0.650276 -0.642140
2.49414 6.98575 6.13720 0.201961 -0.069635 0.224588
0.19223 5.61535 6.22979 -0.242064 0.235013 -0.098457
1.94994 5.12321 8.05117 0.261795 0.208998 -0.239672
3.56689 7.00507 11.07485 0.624431 -0.157149 0.211436
0.78557 7.49562 8.03664 -0.236415 -0.495240 -0.557371
2.83920 9.84568 12.09920 -0.130684 -0.317847 -0.090057
4.72489 9.14734 10.18257 -1.102254 0.479140 0.471573
2.07400 8.72491 9.91793 0.645769 0.089755 -0.235219
2.71615 6.85563 13.71509 -0.713199 0.114004 0.282557
0.27240 5.96821 13.12383 -0.121512 0.051754 0.482777
6.68718 0.39484 1.21734 -0.060972 -0.530660 0.674524
8.42233 1.94159 3.91993 -0.100627 -0.264831 0.305538
5.38877 2.69433 0.69654 -0.010537 -0.230127 0.044241
7.80782 4.57620 5.66885 -2.658278 -1.603050 -2.199620
9.16502 4.37171 3.15633 0.269573 -0.040054 -0.536712
6.69997 3.68810 2.82358 -0.315398 0.171015 0.049123
7.66421 1.82164 6.48953 -0.442534 0.154404 0.648743
5.16130 1.20547 6.32509 2.603434 0.875722 1.284911
6.32941 0.99031 8.71418 0.410282 1.238234 -1.508496
8.55471 2.84526 10.98798 0.190240 -0.500082 0.648507
5.94130 3.40915 7.77189 -0.203199 0.079907 -0.018345
7.85526 5.13596 12.05472 -0.188811 0.397523 0.502858
9.49996 3.71274 8.69704 0.740615 0.057276 0.815821
7.26107 4.78421 9.59262 0.011218 0.060363 -0.179510
7.28447 1.94944 13.08996 1.483980 0.290366 -0.624229
4.97344 0.56354 13.13096 -0.063145 0.157371 0.169588
5.03077 5.22288 1.32715 0.488590 0.494998 -0.039509
8.41662 6.98763 4.54658 -0.099659 0.163776 -0.167919
5.91138 7.73080 1.43760 -0.011371 0.016245 0.162608
8.38548 9.48892 5.51961 -0.078314 -0.267512 -0.146205
8.85103 8.99104 2.95123 2.155208 0.484590 -2.372150
6.49912 8.75409 3.81213 -0.254888 0.146608 -0.195150
7.53825 6.80541 7.02068 0.040962 -0.139441 0.197883
5.23295 6.74146 5.76244 -0.442689 0.091355 -0.470589
5.32198 5.99541 8.33900 0.204202 -0.046595 -0.274898
8.20155 7.81973 12.59530 -0.398464 -0.398227 0.540352
5.60554 8.53048 7.49709 -0.598656 1.913698 -1.355288
9.29575 0.42399 12.12219 -0.057530 0.270445 -0.164231
9.25157 8.54263 10.34096 -0.294413 0.055519 0.792941
7.10134 9.81147 11.23508 -0.182069 0.207350 0.559045
7.50922 5.95359 0.47276 0.031953 0.207254 0.069002
5.19714 6.64842 13.03275 0.285992 -0.264082 0.265862
6.97676 8.23214 9.45290 -0.246422 0.275804 -0.290947
5.47966 8.95705 6.57563 0.232216 -0.497461 1.838905
8.44529 2.56763 1.41953 -0.086061 0.188453 0.555640
7.01425 4.53453 5.00110 1.785429 -0.087934 1.541975
3.14589 1.19289 9.48368 -0.109939 -0.334641 0.113271
2.95064 7.24938 10.37611 -0.532375 0.022573 0.024071
3.34487 6.83993 2.89165 0.107171 -0.007152 0.894090
2.69067 1.47226 2.76498 0.095019 -0.180920 -0.019226
-0.04725 4.98008 10.31732 -0.240488 0.127059 0.134655
9.02985 3.77232 7.86262 -0.131272 0.047616 -0.669921
-----------------------------------------------------------------------------------
total drift: -0.008527 0.026800 0.012224
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -782.8918367843 eV
energy without entropy= -782.9316561903 energy(sigma->0) = -782.90510992
d Force = 0.8109597E+00[-0.983E+00, 0.260E+01] d Energy = 0.7863954E+00 0.246E-01
d Force = 0.1306725E+02[ 0.103E+02, 0.159E+02] d Ewald = 0.1331013E+02-0.243E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.786395 1 .order -0.814457 -2.617104 0.988191
(g-gl).g = 0.306E+01 g.g = 0.341E+01 gl.gl = 0.524E+01
g(Force) = 0.338E+01 g(Stress)= 0.329E-01 ortho = 0.155E-01
gamma = 0.58455
trial = 0.76572
opt step = 0.54857 (harmonic = 0.55584) maximal distance =0.04053572
next E = -783.032593 (d E = -0.92715)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 2528
total energy-change (2. order) :-0.7164082E-01 (-0.5064793E+01)
number of electron 522.0000062 magnetization
augmentation part 37.5326419 magnetization
free energy = -0.782963486412E+03 energy without entropy= -0.783002443197E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 2984
total energy-change (2. order) :-0.8784139E-01 (-0.1112859E+00)
number of electron 522.0000062 magnetization
augmentation part 37.5384996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9055
0.9055
free energy = -0.783051327797E+03 energy without entropy= -0.783090872806E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 2992
total energy-change (2. order) : 0.1314126E-01 (-0.2696058E-02)
number of electron 522.0000062 magnetization
augmentation part 37.5323020 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3268
1.0521 1.6015
free energy = -0.783038186534E+03 energy without entropy= -0.783077108736E+03
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----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) : 0.4451090E-02 (-0.2579885E-02)
number of electron 522.0000062 magnetization
augmentation part 37.5266888 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1776
1.9148 1.0205 0.5976
free energy = -0.783033735444E+03 energy without entropy= -0.783073467835E+03
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----------------------------------------- Iteration 8( 5) ---------------------------------------